Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21103.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- pyridoxal_3549 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1758 2.4976 0.0885 C -1.2547 -1.0773 0.101 C 0.7642 -2.4901 0.0876 C 2.2549 0.1512 0.0543 C -1.2895 1.3111 0.0752 C 0.1578 -1.1265 0.0725 C 0.8642 0.1161 0.051 C 0.1239 1.335 0.0221 N -1.9081 0.1059 0.1093 O 0.4498 -3.1898 -1.1127 O 0.678 2.4654 -0.079 O 2.909 0.9943 0.6522 H -2.8072 2.4838 0.979 H -2.8189 2.4909 -0.7932 H -1.6321 3.4438 0.0921 H -1.8256 -1.926 0.1221 H 0.3921 -3.0643 0.9398 H 1.8491 -2.5012 0.1766 H 2.7871 -0.5325 -0.4245 H 0.9332 -4.0411 -1.05 H 1.5486 2.5537 -0.1641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.481 estimate D2E/DX2 ! ! R2 R(1,13) 1.0917 estimate D2E/DX2 ! ! R3 R(1,14) 1.0913 estimate D2E/DX2 ! ! R4 R(1,15) 1.0913 estimate D2E/DX2 ! ! R5 R(2,6) 1.4136 estimate D2E/DX2 ! ! R6 R(2,9) 1.3517 estimate D2E/DX2 ! ! R7 R(2,16) 1.0231 estimate D2E/DX2 ! ! R8 R(3,6) 1.4924 estimate D2E/DX2 ! ! R9 R(3,10) 1.4245 estimate D2E/DX2 ! ! R10 R(3,17) 1.0929 estimate D2E/DX2 ! ! R11 R(3,18) 1.0886 estimate D2E/DX2 ! ! R12 R(4,7) 1.3911 estimate D2E/DX2 ! ! R13 R(4,12) 1.2232 estimate D2E/DX2 ! ! R14 R(4,19) 0.9899 estimate D2E/DX2 ! ! R15 R(5,8) 1.4146 estimate D2E/DX2 ! ! R16 R(5,9) 1.3551 estimate D2E/DX2 ! ! R17 R(6,7) 1.4295 estimate D2E/DX2 ! ! R18 R(7,8) 1.4264 estimate D2E/DX2 ! ! R19 R(8,11) 1.263 estimate D2E/DX2 ! ! R20 R(10,20) 0.981 estimate D2E/DX2 ! ! R21 R(11,21) 0.8792 estimate D2E/DX2 ! ! A1 A(5,1,13) 110.0782 estimate D2E/DX2 ! ! A2 A(5,1,14) 109.9054 estimate D2E/DX2 ! ! A3 A(5,1,15) 113.3592 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.5487 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.2424 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.5523 estimate D2E/DX2 ! ! A7 A(6,2,9) 120.9044 estimate D2E/DX2 ! ! A8 A(6,2,16) 121.9461 estimate D2E/DX2 ! ! A9 A(9,2,16) 117.1484 estimate D2E/DX2 ! ! A10 A(6,3,10) 110.5234 estimate D2E/DX2 ! ! A11 A(6,3,17) 110.4623 estimate D2E/DX2 ! ! A12 A(6,3,18) 114.5243 estimate D2E/DX2 ! ! A13 A(10,3,17) 108.8947 estimate D2E/DX2 ! ! A14 A(10,3,18) 106.4897 estimate D2E/DX2 ! ! A15 A(17,3,18) 105.6766 estimate D2E/DX2 ! ! A16 A(7,4,12) 123.5824 estimate D2E/DX2 ! ! A17 A(7,4,19) 121.2569 estimate D2E/DX2 ! ! A18 A(12,4,19) 115.1499 estimate D2E/DX2 ! ! A19 A(1,5,8) 125.7835 estimate D2E/DX2 ! ! A20 A(1,5,9) 116.046 estimate D2E/DX2 ! ! A21 A(8,5,9) 118.1692 estimate D2E/DX2 ! ! A22 A(2,6,3) 115.9498 estimate D2E/DX2 ! ! A23 A(2,6,7) 117.6328 estimate D2E/DX2 ! ! A24 A(3,6,7) 126.4113 estimate D2E/DX2 ! ! A25 A(4,7,6) 121.057 estimate D2E/DX2 ! ! A26 A(4,7,8) 119.823 estimate D2E/DX2 ! ! A27 A(6,7,8) 119.1198 estimate D2E/DX2 ! ! A28 A(5,8,7) 120.2228 estimate D2E/DX2 ! ! A29 A(5,8,11) 117.1607 estimate D2E/DX2 ! ! A30 A(7,8,11) 122.5995 estimate D2E/DX2 ! ! A31 A(2,9,5) 123.8972 estimate D2E/DX2 ! ! A32 A(3,10,20) 105.2865 estimate D2E/DX2 ! ! A33 A(8,11,21) 122.1464 estimate D2E/DX2 ! ! D1 D(13,1,5,8) -122.373 estimate D2E/DX2 ! ! D2 D(13,1,5,9) 58.0514 estimate D2E/DX2 ! ! D3 D(14,1,5,8) 118.1173 estimate D2E/DX2 ! ! D4 D(14,1,5,9) -61.4583 estimate D2E/DX2 ! ! D5 D(15,1,5,8) -2.2647 estimate D2E/DX2 ! ! D6 D(15,1,5,9) 178.1597 estimate D2E/DX2 ! ! D7 D(9,2,6,3) 179.0743 estimate D2E/DX2 ! ! D8 D(9,2,6,7) -0.0866 estimate D2E/DX2 ! ! D9 D(16,2,6,3) -0.5347 estimate D2E/DX2 ! ! D10 D(16,2,6,7) -179.6956 estimate D2E/DX2 ! ! D11 D(6,2,9,5) 0.8381 estimate D2E/DX2 ! ! D12 D(16,2,9,5) -179.5348 estimate D2E/DX2 ! ! D13 D(10,3,6,2) 66.1974 estimate D2E/DX2 ! ! D14 D(10,3,6,7) -114.7263 estimate D2E/DX2 ! ! D15 D(17,3,6,2) -54.383 estimate D2E/DX2 ! ! D16 D(17,3,6,7) 124.6932 estimate D2E/DX2 ! ! D17 D(18,3,6,2) -173.5425 estimate D2E/DX2 ! ! D18 D(18,3,6,7) 5.5337 estimate D2E/DX2 ! ! D19 D(6,3,10,20) 176.1278 estimate D2E/DX2 ! ! D20 D(17,3,10,20) -62.3604 estimate D2E/DX2 ! ! D21 D(18,3,10,20) 51.1657 estimate D2E/DX2 ! ! D22 D(12,4,7,6) -143.0971 estimate D2E/DX2 ! ! D23 D(12,4,7,8) 37.0753 estimate D2E/DX2 ! ! D24 D(19,4,7,6) 35.6462 estimate D2E/DX2 ! ! D25 D(19,4,7,8) -144.1813 estimate D2E/DX2 ! ! D26 D(1,5,8,7) 178.3175 estimate D2E/DX2 ! ! D27 D(1,5,8,11) -3.1411 estimate D2E/DX2 ! ! D28 D(9,5,8,7) -2.115 estimate D2E/DX2 ! ! D29 D(9,5,8,11) 176.4263 estimate D2E/DX2 ! ! D30 D(1,5,9,2) 179.8846 estimate D2E/DX2 ! ! D31 D(8,5,9,2) 0.2752 estimate D2E/DX2 ! ! D32 D(2,6,7,4) 178.4695 estimate D2E/DX2 ! ! D33 D(2,6,7,8) -1.7018 estimate D2E/DX2 ! ! D34 D(3,6,7,4) -0.5929 estimate D2E/DX2 ! ! D35 D(3,6,7,8) 179.2358 estimate D2E/DX2 ! ! D36 D(4,7,8,5) -177.3413 estimate D2E/DX2 ! ! D37 D(4,7,8,11) 4.1992 estimate D2E/DX2 ! ! D38 D(6,7,8,5) 2.8277 estimate D2E/DX2 ! ! D39 D(6,7,8,11) -175.6317 estimate D2E/DX2 ! ! D40 D(5,8,11,21) -176.3822 estimate D2E/DX2 ! ! D41 D(7,8,11,21) 2.1216 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 105 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.691679 0.000000 3 C 5.789711 2.464171 0.000000 4 C 5.013768 3.718694 3.033111 0.000000 5 C 1.481042 2.388793 4.320528 3.729420 0.000000 6 C 4.310458 1.413644 1.492432 2.455744 2.834886 7 C 3.861936 2.432373 2.608375 1.391147 2.463135 8 C 2.577725 2.779560 3.878874 2.437946 1.414599 9 N 2.406725 1.351652 3.725705 4.163610 1.355115 10 O 6.378336 2.973389 1.424481 3.972727 4.969343 11 O 2.858893 4.039610 4.959049 2.803552 2.286316 12 O 5.332247 4.683134 4.130373 1.223172 4.249787 13 H 1.091717 3.982785 6.187825 5.649863 2.120258 14 H 1.091337 3.997295 6.198772 5.651186 2.117808 15 H 1.091291 4.536833 6.399488 5.094253 2.160109 16 H 4.437568 1.023066 2.650748 4.579283 3.281527 17 H 6.184946 2.713615 1.092890 3.820154 4.766491 18 H 6.418379 3.415667 1.088601 2.686049 4.939101 19 H 5.837384 4.112068 2.861218 0.989915 4.501914 20 H 7.329165 3.859510 1.930880 4.532301 5.903602 21 H 3.733378 4.594881 5.110632 2.513675 3.107432 6 7 8 9 10 6 C 0.000000 7 C 1.429517 0.000000 8 C 2.462249 1.426393 0.000000 9 N 2.405848 2.772932 2.376408 0.000000 10 O 2.397326 3.529150 4.676302 4.232566 0.000000 11 O 3.632534 2.360250 1.262954 3.505797 5.753425 12 O 3.521782 2.305186 2.875741 4.928331 5.164226 13 H 4.758911 4.466135 3.290402 2.686851 6.868260 14 H 4.764007 4.462911 3.265102 2.707820 6.561771 15 H 4.908337 4.160143 2.745082 3.349335 7.056238 16 H 2.139050 3.377906 3.800615 2.033614 2.880862 17 H 2.135925 3.335834 4.501993 4.003850 2.057143 18 H 2.182002 2.799297 4.209111 4.573626 2.023488 19 H 2.740997 2.084305 3.283237 4.768375 3.605251 20 H 3.218096 4.301078 5.541373 5.158931 0.980978 21 H 3.941342 2.540977 1.884057 4.244437 5.924103 11 12 13 14 15 11 O 0.000000 12 O 2.770587 0.000000 13 H 3.642296 5.916109 0.000000 14 H 3.569179 6.094082 1.772253 0.000000 15 H 2.514578 5.189928 1.757570 1.760758 0.000000 16 H 5.058937 5.587987 4.598277 4.618812 5.373369 17 H 5.630033 4.784322 6.404566 6.646357 6.868140 18 H 5.109200 3.683491 6.868421 6.903028 6.889769 19 H 3.681722 1.872234 6.508769 6.379978 5.967174 20 H 6.583503 5.670672 7.789849 7.537322 7.994303 21 H 0.879195 2.224581 4.503838 4.413022 3.312819 16 17 18 19 20 16 H 0.000000 17 H 2.623462 0.000000 18 H 3.719845 1.738506 0.000000 19 H 4.849496 3.742640 2.262067 0.000000 20 H 3.668575 2.281717 2.171339 4.017271 0.000000 21 H 5.615590 5.841063 5.075272 3.335614 6.682434 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.091586 -1.339942 0.068783 2 6 0 -0.562015 -1.706616 -0.312318 3 6 0 -2.589110 -0.306273 -0.357795 4 6 0 -0.654826 1.992055 0.061720 5 6 0 1.673359 -0.920503 -0.009895 6 6 0 -1.106803 -0.405755 -0.215582 7 6 0 -0.199142 0.679736 -0.012167 8 6 0 1.194130 0.404112 0.119815 9 7 0 0.770841 -1.909935 -0.216830 10 8 0 -3.239835 -0.948638 0.734483 11 8 0 2.043518 1.301514 0.381083 12 8 0 -0.044672 2.947057 -0.398532 13 1 0 3.381638 -1.854783 -0.849180 14 1 0 3.231092 -2.022696 0.908666 15 1 0 3.782521 -0.506158 0.204174 16 1 0 -1.150294 -2.530089 -0.462260 17 1 0 -2.915838 -0.774804 -1.289533 18 1 0 -2.972586 0.712028 -0.390360 19 1 0 -1.522479 2.211452 0.484776 20 1 0 -4.197231 -0.783756 0.598371 21 1 0 1.812124 2.138004 0.521526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516416 0.8229025 0.5190796 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.6279336384 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.611213146 A.U. after 15 cycles Convg = 0.8733D-08 -V/T = 2.0077 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19270 -19.15460 -19.15043 -14.33099 -10.27591 Alpha occ. eigenvalues -- -10.26907 -10.24911 -10.23029 -10.21901 -10.21406 Alpha occ. eigenvalues -- -10.21155 -10.17930 -1.13113 -1.05085 -1.02783 Alpha occ. eigenvalues -- -0.93315 -0.82806 -0.79264 -0.73644 -0.71096 Alpha occ. eigenvalues -- -0.66776 -0.64678 -0.60002 -0.55980 -0.53815 Alpha occ. eigenvalues -- -0.51761 -0.50996 -0.46982 -0.45697 -0.44581 Alpha occ. eigenvalues -- -0.43810 -0.42716 -0.41476 -0.41048 -0.39531 Alpha occ. eigenvalues -- -0.38219 -0.36744 -0.35789 -0.35160 -0.27992 Alpha occ. eigenvalues -- -0.27526 -0.26671 -0.24415 -0.22855 Alpha virt. eigenvalues -- -0.07499 -0.01324 0.01457 0.06335 0.10770 Alpha virt. eigenvalues -- 0.12182 0.12750 0.13422 0.14108 0.16223 Alpha virt. eigenvalues -- 0.16875 0.19419 0.19632 0.21207 0.22504 Alpha virt. eigenvalues -- 0.24517 0.26045 0.27778 0.31232 0.34382 Alpha virt. eigenvalues -- 0.36082 0.36450 0.40040 0.42447 0.45521 Alpha virt. eigenvalues -- 0.49625 0.51517 0.53043 0.54334 0.54978 Alpha virt. eigenvalues -- 0.57235 0.57434 0.58282 0.58616 0.61106 Alpha virt. eigenvalues -- 0.62360 0.64271 0.67269 0.68120 0.68754 Alpha virt. eigenvalues -- 0.70143 0.71868 0.74838 0.75949 0.77031 Alpha virt. eigenvalues -- 0.78491 0.79430 0.83326 0.83891 0.86833 Alpha virt. eigenvalues -- 0.88116 0.88564 0.89336 0.90102 0.91490 Alpha virt. eigenvalues -- 0.92428 0.93261 0.93867 0.95391 0.96521 Alpha virt. eigenvalues -- 0.98354 0.99104 1.00437 1.01609 1.06335 Alpha virt. eigenvalues -- 1.06956 1.09918 1.10186 1.15590 1.17661 Alpha virt. eigenvalues -- 1.19626 1.20462 1.23679 1.24530 1.30913 Alpha virt. eigenvalues -- 1.34003 1.34946 1.38546 1.40470 1.44446 Alpha virt. eigenvalues -- 1.45502 1.48348 1.50177 1.50741 1.52624 Alpha virt. eigenvalues -- 1.55343 1.65904 1.67532 1.69508 1.70410 Alpha virt. eigenvalues -- 1.72646 1.73669 1.75801 1.76339 1.79879 Alpha virt. eigenvalues -- 1.82219 1.82860 1.84914 1.86530 1.87920 Alpha virt. eigenvalues -- 1.88668 1.91680 1.91983 1.96996 2.01669 Alpha virt. eigenvalues -- 2.03463 2.04600 2.10416 2.12098 2.16501 Alpha virt. eigenvalues -- 2.18631 2.21447 2.21875 2.27115 2.28947 Alpha virt. eigenvalues -- 2.31715 2.32736 2.33720 2.34985 2.37730 Alpha virt. eigenvalues -- 2.38186 2.41527 2.44407 2.49524 2.49809 Alpha virt. eigenvalues -- 2.53915 2.55557 2.59953 2.64372 2.67150 Alpha virt. eigenvalues -- 2.68344 2.74299 2.79819 2.82139 2.83181 Alpha virt. eigenvalues -- 2.87289 2.93511 2.95459 3.00332 3.04381 Alpha virt. eigenvalues -- 3.31246 3.43813 3.69982 3.84609 3.97492 Alpha virt. eigenvalues -- 4.10427 4.14937 4.18378 4.20117 4.29353 Alpha virt. eigenvalues -- 4.34954 4.46608 4.52333 4.76061 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.500989 2 C 0.016889 3 C -0.128074 4 C 0.139078 5 C 0.280327 6 C 0.079489 7 C 0.059025 8 C 0.236547 9 N -0.472936 10 O -0.607841 11 O -0.565873 12 O -0.432733 13 H 0.176562 14 H 0.176488 15 H 0.168289 16 H 0.153014 17 H 0.145026 18 H 0.128756 19 H 0.132754 20 H 0.393388 21 H 0.422813 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020350 2 C 0.169904 3 C 0.145709 4 C 0.271832 5 C 0.280327 6 C 0.079489 7 C 0.059025 8 C 0.236547 9 N -0.472936 10 O -0.214453 11 O -0.143060 12 O -0.432733 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2118.8830 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9541 Y= 0.6996 Z= 0.1314 Tot= 2.0797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.119836476 RMS 0.021575458 Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00866 0.01017 0.01368 0.01404 0.01542 Eigenvalues --- 0.01748 0.01887 0.01894 0.02035 0.02140 Eigenvalues --- 0.02206 0.02207 0.02220 0.03505 0.06168 Eigenvalues --- 0.07113 0.07180 0.07527 0.11828 0.14056 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21935 0.22001 0.23335 Eigenvalues --- 0.24987 0.24989 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.33184 0.34450 0.34481 0.34615 Eigenvalues --- 0.34659 0.34664 0.34975 0.39657 0.39789 Eigenvalues --- 0.41793 0.42014 0.43359 0.43853 0.47120 Eigenvalues --- 0.49506 0.51195 0.52079 0.53754 0.77232 Eigenvalues --- 0.78628 0.939921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=9.808D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.953D-01. Angle between NR and scaled steps= 47.07 degrees. Angle between quadratic step and forces= 20.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03867401 RMS(Int)= 0.00101084 Iteration 2 RMS(Cart)= 0.00143272 RMS(Int)= 0.00010494 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00010487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79876 0.01261 0.00000 0.02336 0.02336 2.82212 R2 2.06305 0.00241 0.00000 0.00446 0.00446 2.06750 R3 2.06233 0.00290 0.00000 0.00535 0.00535 2.06768 R4 2.06224 0.00134 0.00000 0.00247 0.00247 2.06471 R5 2.67140 -0.01299 0.00000 -0.02138 -0.02136 2.65004 R6 2.55425 -0.01658 0.00000 -0.02318 -0.02314 2.53111 R7 1.93331 0.05191 0.00000 0.08190 0.08190 2.01522 R8 2.82029 0.00733 0.00000 0.01390 0.01390 2.83419 R9 2.69188 0.01005 0.00000 0.01639 0.01639 2.70827 R10 2.06526 0.00620 0.00000 0.01147 0.01147 2.07674 R11 2.05716 0.00784 0.00000 0.01438 0.01438 2.07154 R12 2.62889 0.06245 0.00000 0.09370 0.09370 2.72259 R13 2.31146 0.02431 0.00000 0.02141 0.02141 2.33287 R14 1.87067 0.10090 0.00000 0.14615 0.14615 2.01682 R15 2.67320 0.00069 0.00000 0.00182 0.00180 2.67500 R16 2.56080 -0.01858 0.00000 -0.02554 -0.02552 2.53527 R17 2.70140 -0.01785 0.00000 -0.02919 -0.02920 2.67219 R18 2.69549 -0.00587 0.00000 -0.00860 -0.00864 2.68685 R19 2.38664 0.08826 0.00000 0.08991 0.08991 2.47655 R20 1.85378 -0.01016 0.00000 -0.01437 -0.01437 1.83941 R21 1.66144 0.11984 0.00000 0.12384 0.12384 1.78528 A1 1.92123 0.00024 0.00000 0.00047 0.00047 1.92170 A2 1.91821 0.00153 0.00000 0.00401 0.00402 1.92223 A3 1.97849 -0.00388 0.00000 -0.01044 -0.01043 1.96806 A4 1.89453 -0.00229 0.00000 -0.00743 -0.00743 1.88710 A5 1.87173 0.00269 0.00000 0.00811 0.00811 1.87984 A6 1.87714 0.00176 0.00000 0.00535 0.00536 1.88250 A7 2.11018 0.01287 0.00000 0.02823 0.02828 2.13846 A8 2.12836 -0.00651 0.00000 -0.01432 -0.01434 2.11402 A9 2.04463 -0.00636 0.00000 -0.01389 -0.01392 2.03071 A10 1.92900 -0.01097 0.00000 -0.02634 -0.02635 1.90265 A11 1.92793 -0.00223 0.00000 -0.01059 -0.01061 1.91732 A12 1.99883 -0.00564 0.00000 -0.01908 -0.01898 1.97985 A13 1.90057 0.00617 0.00000 0.01669 0.01638 1.91695 A14 1.85860 0.01264 0.00000 0.03773 0.03750 1.89610 A15 1.84441 0.00159 0.00000 0.00609 0.00561 1.85001 A16 2.15692 0.00016 0.00000 0.00044 0.00028 2.15720 A17 2.11633 -0.01048 0.00000 -0.02939 -0.02955 2.08678 A18 2.00974 0.01046 0.00000 0.02955 0.02939 2.03913 A19 2.19534 -0.01434 0.00000 -0.03243 -0.03243 2.16290 A20 2.02538 0.00197 0.00000 0.00418 0.00418 2.02957 A21 2.06244 0.01237 0.00000 0.02828 0.02827 2.09071 A22 2.02371 0.01036 0.00000 0.02369 0.02370 2.04740 A23 2.05308 0.00066 0.00000 0.00064 0.00064 2.05372 A24 2.20629 -0.01101 0.00000 -0.02430 -0.02430 2.18200 A25 2.11284 0.00308 0.00000 0.00608 0.00611 2.11895 A26 2.09131 -0.00004 0.00000 -0.00093 -0.00090 2.09041 A27 2.07903 -0.00304 0.00000 -0.00516 -0.00522 2.07382 A28 2.09828 -0.00720 0.00000 -0.01382 -0.01389 2.08439 A29 2.04484 0.00794 0.00000 0.01670 0.01673 2.06157 A30 2.13977 -0.00070 0.00000 -0.00271 -0.00269 2.13708 A31 2.16241 -0.01558 0.00000 -0.03779 -0.03773 2.12469 A32 1.83760 0.00575 0.00000 0.01619 0.01619 1.85379 A33 2.13186 -0.02699 0.00000 -0.07596 -0.07596 2.05590 D1 -2.13581 -0.00047 0.00000 -0.00123 -0.00124 -2.13705 D2 1.01319 -0.00142 0.00000 -0.00585 -0.00584 1.00735 D3 2.06154 0.00126 0.00000 0.00514 0.00512 2.06666 D4 -1.07265 0.00030 0.00000 0.00051 0.00053 -1.07212 D5 -0.03953 0.00053 0.00000 0.00246 0.00245 -0.03708 D6 3.10947 -0.00043 0.00000 -0.00217 -0.00215 3.10733 D7 3.12544 0.00067 0.00000 0.00367 0.00377 3.12921 D8 -0.00151 0.00025 0.00000 0.00126 0.00130 -0.00021 D9 -0.00933 0.00003 0.00000 0.00045 0.00050 -0.00883 D10 -3.13628 -0.00038 0.00000 -0.00196 -0.00197 -3.13825 D11 0.01463 -0.00095 0.00000 -0.00461 -0.00461 0.01002 D12 -3.13347 -0.00035 0.00000 -0.00155 -0.00149 -3.13497 D13 1.15536 -0.00196 0.00000 -0.00753 -0.00752 1.14784 D14 -2.00235 -0.00137 0.00000 -0.00458 -0.00457 -2.00692 D15 -0.94916 -0.00104 0.00000 -0.00425 -0.00430 -0.95346 D16 2.17631 -0.00045 0.00000 -0.00131 -0.00134 2.17497 D17 -3.02889 0.00237 0.00000 0.00861 0.00864 -3.02025 D18 0.09658 0.00296 0.00000 0.01156 0.01159 0.10818 D19 3.07401 0.00083 0.00000 0.00487 0.00477 3.07878 D20 -1.08839 -0.00486 0.00000 -0.01405 -0.01448 -1.10287 D21 0.89301 0.00625 0.00000 0.01982 0.02035 0.91336 D22 -2.49752 -0.01057 0.00000 -0.04864 -0.04864 -2.54615 D23 0.64709 -0.01018 0.00000 -0.04681 -0.04682 0.60027 D24 0.62214 -0.00301 0.00000 -0.01385 -0.01385 0.60829 D25 -2.51644 -0.00262 0.00000 -0.01203 -0.01203 -2.52847 D26 3.11223 0.00051 0.00000 0.00234 0.00232 3.11455 D27 -0.05482 0.00208 0.00000 0.00986 0.00990 -0.04492 D28 -0.03691 0.00145 0.00000 0.00696 0.00697 -0.02995 D29 3.07922 0.00302 0.00000 0.01448 0.01455 3.09377 D30 3.13958 0.00098 0.00000 0.00465 0.00471 -3.13889 D31 0.00480 0.00021 0.00000 0.00065 0.00058 0.00539 D32 3.11488 0.00147 0.00000 0.00734 0.00741 3.12229 D33 -0.02970 0.00109 0.00000 0.00553 0.00561 -0.02409 D34 -0.01035 0.00080 0.00000 0.00417 0.00425 -0.00610 D35 3.12826 0.00041 0.00000 0.00236 0.00245 3.13071 D36 -3.09519 -0.00267 0.00000 -0.01217 -0.01211 -3.10730 D37 0.07329 -0.00444 0.00000 -0.02040 -0.02031 0.05298 D38 0.04935 -0.00229 0.00000 -0.01040 -0.01036 0.03900 D39 -3.06535 -0.00407 0.00000 -0.01862 -0.01856 -3.08391 D40 -3.07845 -0.00572 0.00000 -0.02533 -0.02538 -3.10383 D41 0.03703 -0.00421 0.00000 -0.01777 -0.01772 0.01931 Item Value Threshold Converged? Maximum Force 0.119836 0.002500 NO RMS Force 0.021575 0.001667 NO Maximum Displacement 0.146944 0.010000 NO RMS Displacement 0.038895 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.670362 0.000000 3 C 5.779447 2.479050 0.000000 4 C 5.043065 3.746792 3.025513 0.000000 5 C 1.493404 2.341862 4.293702 3.766966 0.000000 6 C 4.289641 1.402340 1.499790 2.489698 2.799402 7 C 3.850388 2.409939 2.585147 1.440731 2.450113 8 C 2.567823 2.750850 3.857819 2.476203 1.415551 9 N 2.409296 1.339406 3.736341 4.222241 1.341608 10 O 6.346772 2.968993 1.433153 3.960257 4.919763 11 O 2.868414 4.059014 4.974588 2.844663 2.338793 12 O 5.357458 4.724518 4.151791 1.234503 4.295413 13 H 1.094075 3.971971 6.189863 5.689825 2.133203 14 H 1.094171 3.993039 6.205558 5.689413 2.133655 15 H 1.092598 4.498429 6.361815 5.088781 2.164858 16 H 4.456666 1.066406 2.674771 4.635553 3.276928 17 H 6.176996 2.731681 1.098962 3.815054 4.738946 18 H 6.383744 3.421152 1.096211 2.628735 4.894811 19 H 5.918446 4.155734 2.830792 1.067255 4.581131 20 H 7.297405 3.857779 1.944334 4.518372 5.855504 21 H 3.812883 4.606319 5.070791 2.467664 3.192211 6 7 8 9 10 6 C 0.000000 7 C 1.414063 0.000000 8 C 2.441230 1.421821 0.000000 9 N 2.404234 2.781851 2.385517 0.000000 10 O 2.388271 3.495840 4.640216 4.215927 0.000000 11 O 3.656614 2.395500 1.310531 3.559315 5.759353 12 O 3.571087 2.359692 2.914488 4.996630 5.173614 13 H 4.747802 4.463183 3.286802 2.692907 6.850246 14 H 4.757890 4.462101 3.264860 2.718919 6.544176 15 H 4.864947 4.123612 2.711610 3.344514 7.001271 16 H 2.156334 3.391381 3.815777 2.049202 2.876072 17 H 2.139310 3.313005 4.480371 4.012844 2.080953 18 H 2.181487 2.753950 4.162503 4.574033 2.063927 19 H 2.791452 2.175327 3.377194 4.852880 3.550727 20 H 3.215797 4.273678 5.508298 5.142720 0.973374 21 H 3.933441 2.540171 1.940272 4.316516 5.885417 11 12 13 14 15 11 O 0.000000 12 O 2.779160 0.000000 13 H 3.652556 5.958490 0.000000 14 H 3.587268 6.121107 1.771708 0.000000 15 H 2.478409 5.173472 1.765764 1.767553 0.000000 16 H 5.122444 5.664682 4.622899 4.650858 5.380938 17 H 5.644310 4.813426 6.407935 6.657376 6.834039 18 H 5.086563 3.658440 6.846992 6.887972 6.820446 19 H 3.797482 1.962779 6.601484 6.462646 6.023728 20 H 6.589378 5.685660 7.775021 7.514972 7.938621 21 H 0.944730 2.122073 4.578840 4.503952 3.366732 16 17 18 19 20 16 H 0.000000 17 H 2.642043 0.000000 18 H 3.747314 1.753120 0.000000 19 H 4.902373 3.720057 2.174765 0.000000 20 H 3.659005 2.321195 2.233874 3.945004 0.000000 21 H 5.668338 5.800843 4.979335 3.370525 6.635468 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.092587 -1.322515 0.081382 2 6 0 -0.535702 -1.714760 -0.310058 3 6 0 -2.580378 -0.314219 -0.368970 4 6 0 -0.691372 2.011153 0.052968 5 6 0 1.652538 -0.937134 -0.008032 6 6 0 -1.092115 -0.430395 -0.224239 7 6 0 -0.209104 0.655695 -0.023553 8 6 0 1.181764 0.392608 0.110046 9 7 0 0.781277 -1.937222 -0.209629 10 8 0 -3.209784 -0.966745 0.740979 11 8 0 2.055043 1.337021 0.360966 12 8 0 -0.060549 2.985452 -0.367509 13 1 0 3.399930 -1.843035 -0.830540 14 1 0 3.249999 -1.997495 0.928042 15 1 0 3.753172 -0.462018 0.211543 16 1 0 -1.150284 -2.572589 -0.463809 17 1 0 -2.901784 -0.784185 -1.308942 18 1 0 -2.934586 0.722260 -0.412852 19 1 0 -1.638330 2.208472 0.503934 20 1 0 -4.166046 -0.817396 0.637462 21 1 0 1.732008 2.218109 0.469817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267550 0.8290987 0.5168533 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.4637812830 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.649575501 A.U. after 14 cycles Convg = 0.3482D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030927722 RMS 0.007041183 Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.97D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00866 0.01017 0.01368 0.01407 0.01552 Eigenvalues --- 0.01744 0.01888 0.01896 0.02036 0.02143 Eigenvalues --- 0.02203 0.02214 0.02216 0.03497 0.06364 Eigenvalues --- 0.07227 0.07309 0.07526 0.11589 0.13948 Eigenvalues --- 0.15300 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.21964 0.22001 0.23289 Eigenvalues --- 0.24775 0.24993 0.24998 0.24998 0.25000 Eigenvalues --- 0.25256 0.33130 0.34378 0.34488 0.34615 Eigenvalues --- 0.34659 0.34666 0.35000 0.39701 0.39732 Eigenvalues --- 0.41807 0.42001 0.43166 0.44198 0.46708 Eigenvalues --- 0.50995 0.51231 0.52261 0.53722 0.72884 Eigenvalues --- 0.78834 0.958451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.49568 -0.49568 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.08284099 RMS(Int)= 0.00429696 Iteration 2 RMS(Cart)= 0.00483400 RMS(Int)= 0.00031616 Iteration 3 RMS(Cart)= 0.00001385 RMS(Int)= 0.00031603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031603 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82212 0.00643 0.00562 0.00548 0.01110 2.83323 R2 2.06750 0.00085 0.00107 0.00025 0.00132 2.06883 R3 2.06768 0.00103 0.00129 0.00030 0.00159 2.06928 R4 2.06471 -0.00000 0.00059 -0.00085 -0.00026 2.06445 R5 2.65004 -0.00549 -0.00514 -0.00258 -0.00765 2.64239 R6 2.53111 -0.00383 -0.00557 0.00152 -0.00390 2.52721 R7 2.01522 0.01494 0.01970 -0.00116 0.01854 2.03376 R8 2.83419 0.00468 0.00334 0.00536 0.00870 2.84289 R9 2.70827 0.00040 0.00394 -0.00456 -0.00062 2.70765 R10 2.07674 0.00188 0.00276 -0.00000 0.00276 2.07950 R11 2.07154 0.00166 0.00346 -0.00148 0.00198 2.07352 R12 2.72259 0.02140 0.02253 0.00405 0.02659 2.74917 R13 2.33287 -0.00594 0.00515 -0.01013 -0.00498 2.32790 R14 2.01682 0.02625 0.03515 -0.00590 0.02925 2.04607 R15 2.67500 -0.00281 0.00043 -0.00511 -0.00473 2.67027 R16 2.53527 -0.00531 -0.00614 0.00032 -0.00573 2.52954 R17 2.67219 -0.00456 -0.00702 0.00148 -0.00563 2.66657 R18 2.68685 -0.00399 -0.00208 -0.00392 -0.00613 2.68072 R19 2.47655 0.03093 0.02162 0.00440 0.02602 2.50257 R20 1.83941 -0.00293 -0.00346 0.00017 -0.00329 1.83612 R21 1.78528 0.02780 0.02978 -0.00727 0.02252 1.80780 A1 1.92170 -0.00020 0.00011 -0.00181 -0.00169 1.92001 A2 1.92223 0.00050 0.00097 -0.00079 0.00017 1.92240 A3 1.96806 -0.00241 -0.00251 -0.00396 -0.00646 1.96159 A4 1.88710 -0.00133 -0.00179 -0.00578 -0.00758 1.87952 A5 1.87984 0.00206 0.00195 0.00725 0.00920 1.88905 A6 1.88250 0.00146 0.00129 0.00521 0.00651 1.88901 A7 2.13846 0.00554 0.00680 0.00559 0.01229 2.15075 A8 2.11402 -0.00388 -0.00345 -0.00771 -0.01114 2.10288 A9 2.03071 -0.00166 -0.00335 0.00215 -0.00118 2.02953 A10 1.90265 -0.00472 -0.00634 -0.00462 -0.01095 1.89169 A11 1.91732 -0.00145 -0.00255 -0.00737 -0.00997 1.90735 A12 1.97985 -0.00333 -0.00456 -0.00911 -0.01363 1.96622 A13 1.91695 0.00260 0.00394 0.00281 0.00655 1.92349 A14 1.89610 0.00625 0.00902 0.01442 0.02332 1.91942 A15 1.85001 0.00110 0.00135 0.00459 0.00562 1.85564 A16 2.15720 0.00032 0.00007 0.00077 -0.00075 2.15646 A17 2.08678 -0.00662 -0.00711 -0.01525 -0.02394 2.06284 A18 2.03913 0.00624 0.00707 0.01346 0.01894 2.05807 A19 2.16290 -0.00858 -0.00780 -0.01213 -0.01993 2.14297 A20 2.02957 0.00364 0.00101 0.00881 0.00980 2.03937 A21 2.09071 0.00495 0.00680 0.00339 0.00982 2.10054 A22 2.04740 0.00485 0.00570 0.00477 0.01055 2.05795 A23 2.05372 -0.00098 0.00015 -0.00302 -0.00323 2.05048 A24 2.18200 -0.00387 -0.00584 -0.00152 -0.00728 2.17472 A25 2.11895 0.00336 0.00147 0.00690 0.00855 2.12750 A26 2.09041 -0.00259 -0.00022 -0.00759 -0.00762 2.08279 A27 2.07382 -0.00076 -0.00125 0.00061 -0.00121 2.07260 A28 2.08439 -0.00150 -0.00334 0.00219 -0.00176 2.08264 A29 2.06157 0.00033 0.00402 -0.00596 -0.00185 2.05972 A30 2.13708 0.00119 -0.00065 0.00423 0.00368 2.14075 A31 2.12469 -0.00717 -0.00907 -0.00664 -0.01578 2.10890 A32 1.85379 0.00296 0.00389 0.00530 0.00920 1.86299 A33 2.05590 -0.02416 -0.01827 -0.07140 -0.08967 1.96623 D1 -2.13705 -0.00037 -0.00030 0.00773 0.00740 -2.12966 D2 1.00735 -0.00125 -0.00140 -0.02040 -0.02176 0.98559 D3 2.06666 0.00109 0.00123 0.01649 0.01768 2.08434 D4 -1.07212 0.00020 0.00013 -0.01164 -0.01147 -1.08360 D5 -0.03708 0.00050 0.00059 0.01306 0.01361 -0.02347 D6 3.10733 -0.00039 -0.00052 -0.01507 -0.01554 3.09178 D7 3.12921 0.00067 0.00091 0.01711 0.01822 -3.13576 D8 -0.00021 0.00015 0.00031 -0.00258 -0.00220 -0.00241 D9 -0.00883 0.00010 0.00012 0.00568 0.00595 -0.00288 D10 -3.13825 -0.00042 -0.00047 -0.01402 -0.01447 3.13046 D11 0.01002 -0.00095 -0.00111 -0.02091 -0.02197 -0.01195 D12 -3.13497 -0.00042 -0.00036 -0.01000 -0.01019 3.13803 D13 1.14784 -0.00106 -0.00181 0.00238 0.00057 1.14841 D14 -2.00692 -0.00048 -0.00110 0.02367 0.02262 -1.98430 D15 -0.95346 -0.00044 -0.00103 0.00631 0.00524 -0.94822 D16 2.17497 0.00015 -0.00032 0.02760 0.02729 2.20226 D17 -3.02025 0.00132 0.00208 0.01144 0.01348 -3.00677 D18 0.10818 0.00191 0.00279 0.03273 0.03553 0.14371 D19 3.07878 0.00075 0.00115 0.02838 0.02948 3.10826 D20 -1.10287 -0.00237 -0.00348 0.01820 0.01448 -1.08839 D21 0.91336 0.00386 0.00489 0.03331 0.03849 0.95185 D22 -2.54615 -0.00896 -0.01170 -0.18281 -0.19443 -2.74058 D23 0.60027 -0.00831 -0.01126 -0.16197 -0.17315 0.42712 D24 0.60829 -0.00353 -0.00333 -0.08560 -0.08902 0.51928 D25 -2.52847 -0.00288 -0.00289 -0.06477 -0.06774 -2.59621 D26 3.11455 0.00065 0.00056 0.01924 0.01990 3.13445 D27 -0.04492 0.00205 0.00238 0.04767 0.05014 0.00522 D28 -0.02995 0.00156 0.00168 0.04831 0.05004 0.02009 D29 3.09377 0.00296 0.00350 0.07674 0.08028 -3.10914 D30 -3.13889 0.00091 0.00113 0.02431 0.02577 -3.11313 D31 0.00539 0.00009 0.00014 -0.00255 -0.00259 0.00280 D32 3.12229 0.00208 0.00178 0.06825 0.07016 -3.09073 D33 -0.02409 0.00144 0.00135 0.04759 0.04899 0.02490 D34 -0.00610 0.00145 0.00102 0.04684 0.04810 0.04201 D35 3.13071 0.00081 0.00059 0.02618 0.02693 -3.12555 D36 -3.10730 -0.00298 -0.00291 -0.09058 -0.09326 3.08262 D37 0.05298 -0.00442 -0.00489 -0.12018 -0.12492 -0.07194 D38 0.03900 -0.00236 -0.00249 -0.07031 -0.07269 -0.03369 D39 -3.08391 -0.00380 -0.00446 -0.09991 -0.10434 3.09494 D40 -3.10383 -0.00591 -0.00610 -0.08908 -0.09524 3.08411 D41 0.01931 -0.00450 -0.00426 -0.05977 -0.06398 -0.04467 Item Value Threshold Converged? Maximum Force 0.030928 0.002500 NO RMS Force 0.007041 0.001667 NO Maximum Displacement 0.498686 0.010000 NO RMS Displacement 0.083418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.670815 0.000000 3 C 5.783023 2.487537 0.000000 4 C 5.036729 3.755778 3.034546 0.000000 5 C 1.499278 2.327056 4.289226 3.770565 0.000000 6 C 4.286920 1.398291 1.504393 2.505398 2.789726 7 C 3.841947 2.401576 2.581738 1.454800 2.443894 8 C 2.557103 2.738926 3.853441 2.480108 1.413046 9 N 2.419155 1.337342 3.745957 4.239064 1.338575 10 O 6.340012 2.968973 1.432824 3.926714 4.899887 11 O 2.848322 4.060858 4.983399 2.851307 2.346977 12 O 5.313485 4.757103 4.211471 1.231870 4.281743 13 H 1.094776 3.966050 6.192418 5.706478 2.137658 14 H 1.095013 4.010848 6.224275 5.671548 2.139565 15 H 1.092460 4.485940 6.345912 5.058947 2.165443 16 H 4.472608 1.076218 2.678842 4.649092 3.274170 17 H 6.177242 2.733330 1.100422 3.849785 4.730885 18 H 6.368160 3.420014 1.097258 2.624166 4.876361 19 H 5.917946 4.133545 2.792534 1.082733 4.580370 20 H 7.291384 3.853630 1.949127 4.507908 5.838406 21 H 3.802722 4.550845 4.999363 2.392059 3.176103 6 7 8 9 10 6 C 0.000000 7 C 1.411086 0.000000 8 C 2.435002 1.418577 0.000000 9 N 2.406898 2.785538 2.387475 0.000000 10 O 2.382429 3.474417 4.628434 4.208131 0.000000 11 O 3.665535 2.406977 1.324303 3.571081 5.780732 12 O 3.613263 2.369628 2.878388 5.020150 5.154214 13 H 4.742760 4.461337 3.275616 2.696238 6.841109 14 H 4.768528 4.457011 3.262776 2.736536 6.552987 15 H 4.845762 4.097583 2.686558 3.347606 6.979263 16 H 2.154156 3.389055 3.814039 2.054598 2.874883 17 H 2.137175 3.313071 4.469334 4.017974 2.086433 18 H 2.176898 2.736875 4.141353 4.573506 2.081124 19 H 2.777650 2.185650 3.397119 4.847162 3.467342 20 H 3.216029 4.266423 5.504876 5.132178 0.971635 21 H 3.871080 2.478355 1.909185 4.290719 5.850371 11 12 13 14 15 11 O 0.000000 12 O 2.677729 0.000000 13 H 3.615265 5.974804 0.000000 14 H 3.593194 6.038822 1.768073 0.000000 15 H 2.432914 5.085806 1.772138 1.772304 0.000000 16 H 5.134619 5.714506 4.629411 4.686962 5.385337 17 H 5.633756 4.934091 6.406450 6.673965 6.814368 18 H 5.073584 3.710065 6.831888 6.888317 6.781341 19 H 3.856239 1.984646 6.614312 6.451702 6.013222 20 H 6.619219 5.701465 7.765551 7.521999 7.919329 21 H 0.956646 1.887027 4.537832 4.533513 3.352230 16 17 18 19 20 16 H 0.000000 17 H 2.635093 0.000000 18 H 3.748108 1.758834 0.000000 19 H 4.873223 3.705810 2.137532 0.000000 20 H 3.643961 2.328213 2.274555 3.884542 0.000000 21 H 5.621010 5.699371 4.880332 3.382213 6.607543 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.071804 -1.343631 0.134046 2 6 0 -0.555956 -1.720584 -0.280861 3 6 0 -2.588879 -0.292856 -0.409915 4 6 0 -0.677922 2.018196 0.054574 5 6 0 1.624529 -0.967606 0.025249 6 6 0 -1.099694 -0.432741 -0.248802 7 6 0 -0.209703 0.645307 -0.056733 8 6 0 1.177339 0.372324 0.061407 9 7 0 0.750958 -1.967943 -0.142034 10 8 0 -3.224675 -0.894617 0.724384 11 8 0 2.085131 1.327721 0.191437 12 8 0 0.027414 2.999616 -0.183795 13 1 0 3.377657 -1.915225 -0.748149 14 1 0 3.231858 -1.977032 1.012818 15 1 0 3.723323 -0.470795 0.218604 16 1 0 -1.191813 -2.578546 -0.414391 17 1 0 -2.903462 -0.799073 -1.334960 18 1 0 -2.907135 0.752729 -0.507076 19 1 0 -1.663024 2.190628 0.469488 20 1 0 -4.180828 -0.764070 0.611238 21 1 0 1.704663 2.204765 0.156671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314135 0.8333627 0.5155720 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.0097637490 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.660791326 A.U. after 13 cycles Convg = 0.9272D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022582254 RMS 0.004287974 Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00848 0.01017 0.01252 0.01404 0.01418 Eigenvalues --- 0.01576 0.01841 0.01894 0.01964 0.02040 Eigenvalues --- 0.02150 0.02215 0.02951 0.03632 0.06466 Eigenvalues --- 0.07253 0.07440 0.07555 0.11447 0.13917 Eigenvalues --- 0.14561 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16150 0.22003 0.22068 0.23255 Eigenvalues --- 0.24491 0.24989 0.24995 0.24999 0.25237 Eigenvalues --- 0.25837 0.33108 0.34381 0.34492 0.34616 Eigenvalues --- 0.34657 0.34672 0.35005 0.39695 0.39885 Eigenvalues --- 0.41668 0.41981 0.43412 0.44242 0.47434 Eigenvalues --- 0.50905 0.51290 0.52640 0.54223 0.70610 Eigenvalues --- 0.79242 0.961461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.845 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.37169 -1.37169 Cosine: 0.845 > 0.500 Length: 1.182 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.08476398 RMS(Int)= 0.01738016 Iteration 2 RMS(Cart)= 0.02040873 RMS(Int)= 0.00139378 Iteration 3 RMS(Cart)= 0.00116380 RMS(Int)= 0.00080988 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00080988 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83323 0.00351 0.00734 0.00466 0.01199 2.84522 R2 2.06883 0.00039 0.00087 0.00030 0.00118 2.07000 R3 2.06928 0.00060 0.00105 0.00081 0.00187 2.07114 R4 2.06445 -0.00047 -0.00017 -0.00164 -0.00181 2.06264 R5 2.64239 -0.00348 -0.00505 -0.00451 -0.00943 2.63295 R6 2.52721 0.00025 -0.00258 0.00316 0.00080 2.52801 R7 2.03376 0.00797 0.01225 0.00763 0.01988 2.05363 R8 2.84289 0.00285 0.00575 0.00466 0.01041 2.85330 R9 2.70765 -0.00137 -0.00041 -0.00451 -0.00492 2.70273 R10 2.07950 0.00084 0.00182 0.00056 0.00238 2.08188 R11 2.07352 0.00066 0.00131 0.00005 0.00136 2.07488 R12 2.74917 0.00966 0.01757 0.00662 0.02419 2.77336 R13 2.32790 -0.00033 -0.00329 0.00168 -0.00161 2.32629 R14 2.04607 0.01436 0.01933 0.01303 0.03236 2.07843 R15 2.67027 0.00051 -0.00313 0.00342 0.00017 2.67044 R16 2.52954 -0.00297 -0.00379 -0.00268 -0.00638 2.52316 R17 2.66657 -0.00032 -0.00372 0.00357 -0.00023 2.66633 R18 2.68072 -0.00175 -0.00405 -0.00143 -0.00568 2.67505 R19 2.50257 0.01717 0.01720 0.01190 0.02909 2.53166 R20 1.83612 -0.00108 -0.00217 -0.00028 -0.00246 1.83367 R21 1.80780 0.02258 0.01488 0.02127 0.03615 1.84394 A1 1.92001 -0.00012 -0.00112 -0.00080 -0.00192 1.91808 A2 1.92240 0.00022 0.00011 -0.00052 -0.00042 1.92199 A3 1.96159 -0.00154 -0.00427 -0.00401 -0.00828 1.95331 A4 1.87952 -0.00078 -0.00501 -0.00387 -0.00890 1.87062 A5 1.88905 0.00131 0.00608 0.00549 0.01158 1.90062 A6 1.88901 0.00096 0.00430 0.00384 0.00814 1.89715 A7 2.15075 0.00298 0.00812 0.00489 0.01285 2.16360 A8 2.10288 -0.00212 -0.00736 -0.00461 -0.01191 2.09097 A9 2.02953 -0.00086 -0.00078 -0.00019 -0.00091 2.02861 A10 1.89169 -0.00168 -0.00724 0.00041 -0.00682 1.88487 A11 1.90735 -0.00115 -0.00659 -0.00528 -0.01193 1.89542 A12 1.96622 -0.00192 -0.00900 -0.00625 -0.01525 1.95097 A13 1.92349 0.00138 0.00432 0.00456 0.00870 1.93220 A14 1.91942 0.00284 0.01541 0.00487 0.02017 1.93959 A15 1.85564 0.00064 0.00372 0.00185 0.00519 1.86082 A16 2.15646 0.00077 -0.00049 0.00828 0.00342 2.15987 A17 2.06284 -0.00302 -0.01582 0.00373 -0.01645 2.04639 A18 2.05807 0.00246 0.01251 0.01013 0.01827 2.07634 A19 2.14297 -0.00452 -0.01317 -0.00720 -0.02021 2.12277 A20 2.03937 0.00217 0.00648 0.00519 0.01182 2.05120 A21 2.10054 0.00235 0.00649 0.00257 0.00849 2.10903 A22 2.05795 0.00254 0.00697 0.00391 0.01104 2.06899 A23 2.05048 -0.00067 -0.00214 -0.00192 -0.00454 2.04595 A24 2.17472 -0.00188 -0.00481 -0.00192 -0.00655 2.16817 A25 2.12750 0.00394 0.00565 0.01307 0.01871 2.14621 A26 2.08279 -0.00365 -0.00503 -0.01348 -0.01843 2.06436 A27 2.07260 -0.00030 -0.00080 -0.00028 -0.00214 2.07046 A28 2.08264 -0.00086 -0.00116 -0.00104 -0.00305 2.07959 A29 2.05972 0.00329 -0.00122 0.01373 0.01276 2.07248 A30 2.14075 -0.00243 0.00243 -0.01232 -0.00964 2.13111 A31 2.10890 -0.00353 -0.01043 -0.00480 -0.01547 2.09343 A32 1.86299 0.00177 0.00608 0.00477 0.01085 1.87383 A33 1.96623 -0.01476 -0.05925 -0.04778 -0.10703 1.85920 D1 -2.12966 -0.00049 0.00489 -0.01422 -0.00930 -2.13896 D2 0.98559 -0.00048 -0.01438 0.01057 -0.00382 0.98178 D3 2.08434 0.00040 0.01168 -0.00865 0.00304 2.08738 D4 -1.08360 0.00042 -0.00758 0.01614 0.00853 -1.07507 D5 -0.02347 0.00006 0.00899 -0.01048 -0.00146 -0.02493 D6 3.09178 0.00008 -0.01027 0.01431 0.00402 3.09580 D7 -3.13576 0.00031 0.01204 -0.00317 0.00925 -3.12651 D8 -0.00241 0.00020 -0.00145 0.00552 0.00428 0.00187 D9 -0.00288 0.00030 0.00393 0.01007 0.01416 0.01127 D10 3.13046 0.00018 -0.00956 0.01876 0.00919 3.13965 D11 -0.01195 -0.00049 -0.01452 -0.00892 -0.02351 -0.03546 D12 3.13803 -0.00047 -0.00673 -0.02162 -0.02820 3.10982 D13 1.14841 -0.00007 0.00038 0.04474 0.04507 1.19348 D14 -1.98430 0.00005 0.01495 0.03537 0.05040 -1.93390 D15 -0.94822 -0.00006 0.00346 0.04207 0.04549 -0.90273 D16 2.20226 0.00006 0.01803 0.03270 0.05082 2.25307 D17 -3.00677 0.00109 0.00891 0.04710 0.05590 -2.95087 D18 0.14371 0.00121 0.02348 0.03773 0.06122 0.20493 D19 3.10826 0.00064 0.01948 0.03095 0.05040 -3.12452 D20 -1.08839 -0.00098 0.00957 0.02747 0.03681 -1.05158 D21 0.95185 0.00231 0.02543 0.03534 0.06103 1.01288 D22 -2.74058 -0.00426 -0.12847 -0.04679 -0.17535 -2.91593 D23 0.42712 -0.00353 -0.11441 -0.01557 -0.13003 0.29708 D24 0.51928 -0.00653 -0.05882 -0.27177 -0.33054 0.18874 D25 -2.59621 -0.00580 -0.04476 -0.24055 -0.28522 -2.88143 D26 3.13445 0.00100 0.01315 0.04551 0.05871 -3.09003 D27 0.00522 0.00094 0.03313 0.01201 0.04523 0.05045 D28 0.02009 0.00099 0.03306 0.01985 0.05302 0.07311 D29 -3.10914 0.00093 0.05305 -0.01365 0.03954 -3.06960 D30 -3.11313 -0.00003 0.01703 -0.02811 -0.01100 -3.12413 D31 0.00280 -0.00013 -0.00171 -0.00412 -0.00602 -0.00322 D32 -3.09073 0.00147 0.04636 0.04163 0.08855 -3.00219 D33 0.02490 0.00070 0.03237 0.01040 0.04285 0.06775 D34 0.04201 0.00136 0.03178 0.05099 0.08336 0.12536 D35 -3.12555 0.00059 0.01779 0.01976 0.03766 -3.08789 D36 3.08262 -0.00188 -0.06163 -0.05267 -0.11353 2.96909 D37 -0.07194 -0.00178 -0.08254 -0.01735 -0.09942 -0.17135 D38 -0.03369 -0.00125 -0.04803 -0.02265 -0.07055 -0.10424 D39 3.09494 -0.00114 -0.06894 0.01267 -0.05643 3.03850 D40 3.08411 -0.00301 -0.06293 -0.02054 -0.08356 3.00055 D41 -0.04467 -0.00308 -0.04228 -0.05532 -0.09751 -0.14219 Item Value Threshold Converged? Maximum Force 0.022582 0.002500 NO RMS Force 0.004288 0.001667 NO Maximum Displacement 0.561277 0.010000 NO RMS Displacement 0.088562 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.674887 0.000000 3 C 5.790914 2.496314 0.000000 4 C 5.015250 3.765344 3.062866 0.000000 5 C 1.505626 2.314206 4.288514 3.764576 0.000000 6 C 4.287693 1.393299 1.509900 2.529501 2.782968 7 C 3.834367 2.393905 2.582091 1.467600 2.439195 8 C 2.548566 2.727903 3.851609 2.475117 1.413134 9 N 2.430580 1.337763 3.758358 4.249575 1.335197 10 O 6.343067 2.995497 1.430223 3.873554 4.896180 11 O 2.849598 4.064518 4.986026 2.834850 2.369096 12 O 5.260687 4.775876 4.268698 1.231018 4.260374 13 H 1.095399 3.978618 6.217675 5.725166 2.142300 14 H 1.096001 4.017026 6.228216 5.620749 2.145576 15 H 1.091502 4.474679 6.332123 5.010208 2.164509 16 H 4.492828 1.086736 2.682493 4.666931 3.273599 17 H 6.179371 2.718635 1.101682 3.921681 4.718488 18 H 6.354313 3.414764 1.097979 2.655441 4.858731 19 H 5.950489 4.116238 2.716849 1.099856 4.609612 20 H 7.293372 3.864962 1.953299 4.496182 5.834552 21 H 3.809947 4.469026 4.890817 2.291132 3.159218 6 7 8 9 10 6 C 0.000000 7 C 1.410962 0.000000 8 C 2.430767 1.415573 0.000000 9 N 2.411136 2.789948 2.390427 0.000000 10 O 2.378999 3.446100 4.617807 4.227814 0.000000 11 O 3.671215 2.411304 1.339699 3.591374 5.779141 12 O 3.651491 2.382599 2.850682 5.027763 5.095975 13 H 4.758296 4.473090 3.271700 2.708370 6.864356 14 H 4.764733 4.439718 3.257878 2.747795 6.552361 15 H 4.827998 4.069962 2.661016 3.350251 6.956146 16 H 2.151145 3.388288 3.813513 2.062942 2.921125 17 H 2.134154 3.322036 4.461397 4.010534 2.091291 18 H 2.171575 2.724097 4.120826 4.571548 2.093628 19 H 2.754218 2.200380 3.441706 4.862434 3.373542 20 H 3.218560 4.259179 5.505878 5.140133 0.970335 21 H 3.777180 2.388908 1.868300 4.251649 5.753434 11 12 13 14 15 11 O 0.000000 12 O 2.602051 0.000000 13 H 3.608770 5.991314 0.000000 14 H 3.609614 5.931450 1.763605 0.000000 15 H 2.410039 4.995414 1.779257 1.777534 0.000000 16 H 5.148472 5.748365 4.652788 4.714701 5.391547 17 H 5.630058 5.065774 6.426873 6.669581 6.800115 18 H 5.050535 3.775042 6.832035 6.876102 6.742529 19 H 3.922607 2.009099 6.651243 6.482824 6.033846 20 H 6.632253 5.693887 7.784306 7.517461 7.900387 21 H 0.975773 1.742581 4.525665 4.566908 3.367127 16 17 18 19 20 16 H 0.000000 17 H 2.596214 0.000000 18 H 3.742749 1.763835 0.000000 19 H 4.845539 3.636364 2.041190 0.000000 20 H 3.656671 2.328476 2.319061 3.815122 0.000000 21 H 5.544213 5.578310 4.742352 3.371900 6.526182 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068005 -1.330174 0.201032 2 6 0 -0.556359 -1.734585 -0.251997 3 6 0 -2.594892 -0.306953 -0.446508 4 6 0 -0.666461 2.015020 0.073822 5 6 0 1.612426 -0.981220 0.038459 6 6 0 -1.102635 -0.452949 -0.268606 7 6 0 -0.213833 0.629790 -0.099719 8 6 0 1.173018 0.361028 -0.008847 9 7 0 0.746167 -1.989750 -0.084884 10 8 0 -3.231687 -0.812193 0.730251 11 8 0 2.086567 1.339942 0.035296 12 8 0 0.077256 2.992699 -0.006397 13 1 0 3.397521 -1.954481 -0.636559 14 1 0 3.215896 -1.913278 1.117185 15 1 0 3.697686 -0.439824 0.247450 16 1 0 -1.203058 -2.599040 -0.376461 17 1 0 -2.901157 -0.884145 -1.333500 18 1 0 -2.882599 0.735649 -0.635620 19 1 0 -1.739894 2.175514 0.251774 20 1 0 -4.189560 -0.728480 0.599784 21 1 0 1.609298 2.173014 -0.138885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360572 0.8340762 0.5161482 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.1602049173 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.666045801 A.U. after 15 cycles Convg = 0.2663D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011357889 RMS 0.001991728 Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.95D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00833 0.01017 0.01334 0.01409 0.01549 Eigenvalues --- 0.01738 0.01852 0.01911 0.02033 0.02073 Eigenvalues --- 0.02196 0.02406 0.03368 0.04372 0.06537 Eigenvalues --- 0.07290 0.07567 0.07598 0.11317 0.13880 Eigenvalues --- 0.15940 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16126 0.17270 0.21992 0.22117 0.23305 Eigenvalues --- 0.24627 0.24937 0.24964 0.25047 0.25264 Eigenvalues --- 0.26087 0.33083 0.34378 0.34494 0.34616 Eigenvalues --- 0.34658 0.34672 0.35006 0.39677 0.40115 Eigenvalues --- 0.41582 0.41990 0.43436 0.44259 0.47642 Eigenvalues --- 0.50919 0.51326 0.52635 0.54509 0.69198 Eigenvalues --- 0.79229 0.961251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.937 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.84075 0.15925 Cosine: 0.937 > 0.500 Length: 1.067 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05794829 RMS(Int)= 0.00239895 Iteration 2 RMS(Cart)= 0.00307745 RMS(Int)= 0.00049408 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00049402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84522 0.00039 -0.00191 0.00616 0.00425 2.84947 R2 2.07000 0.00007 -0.00019 0.00062 0.00043 2.07043 R3 2.07114 -0.00002 -0.00030 0.00069 0.00039 2.07153 R4 2.06264 -0.00026 0.00029 -0.00157 -0.00128 2.06136 R5 2.63295 -0.00152 0.00150 -0.00716 -0.00571 2.62724 R6 2.52801 0.00151 -0.00013 0.00281 0.00269 2.53070 R7 2.05363 0.00096 -0.00317 0.00904 0.00588 2.05951 R8 2.85330 0.00093 -0.00166 0.00703 0.00538 2.85867 R9 2.70273 -0.00174 0.00078 -0.00636 -0.00558 2.69715 R10 2.08188 -0.00009 -0.00038 0.00057 0.00019 2.08207 R11 2.07488 -0.00013 -0.00022 -0.00012 -0.00034 2.07454 R12 2.77336 -0.00061 -0.00385 0.00818 0.00433 2.77769 R13 2.32629 0.00119 0.00026 -0.00060 -0.00034 2.32595 R14 2.07843 0.00177 -0.00515 0.01439 0.00924 2.08766 R15 2.67044 0.00185 -0.00003 0.00355 0.00358 2.67401 R16 2.52316 -0.00143 0.00102 -0.00483 -0.00375 2.51940 R17 2.66633 0.00260 0.00004 0.00623 0.00620 2.67254 R18 2.67505 0.00405 0.00090 0.00610 0.00699 2.68204 R19 2.53166 0.00620 -0.00463 0.01857 0.01394 2.54561 R20 1.83367 0.00028 0.00039 -0.00035 0.00004 1.83371 R21 1.84394 0.01136 -0.00576 0.02624 0.02049 1.86443 A1 1.91808 0.00034 0.00031 0.00088 0.00118 1.91927 A2 1.92199 -0.00030 0.00007 -0.00224 -0.00218 1.91981 A3 1.95331 -0.00053 0.00132 -0.00617 -0.00486 1.94846 A4 1.87062 -0.00014 0.00142 -0.00523 -0.00381 1.86681 A5 1.90062 0.00023 -0.00184 0.00710 0.00526 1.90589 A6 1.89715 0.00042 -0.00130 0.00584 0.00454 1.90169 A7 2.16360 0.00086 -0.00205 0.00794 0.00583 2.16943 A8 2.09097 -0.00041 0.00190 -0.00662 -0.00472 2.08624 A9 2.02861 -0.00045 0.00015 -0.00128 -0.00113 2.02748 A10 1.88487 0.00065 0.00109 0.00023 0.00132 1.88619 A11 1.89542 -0.00080 0.00190 -0.01035 -0.00846 1.88696 A12 1.95097 -0.00034 0.00243 -0.00851 -0.00610 1.94487 A13 1.93220 0.00029 -0.00139 0.00632 0.00495 1.93715 A14 1.93959 0.00004 -0.00321 0.01008 0.00688 1.94646 A15 1.86082 0.00012 -0.00083 0.00188 0.00103 1.86185 A16 2.15987 0.00097 -0.00054 0.00575 0.00250 2.16237 A17 2.04639 -0.00025 0.00262 -0.00766 -0.00775 2.03864 A18 2.07634 -0.00055 -0.00291 0.00587 0.00023 2.07657 A19 2.12277 -0.00124 0.00322 -0.01315 -0.01025 2.11252 A20 2.05120 0.00033 -0.00188 0.00682 0.00462 2.05582 A21 2.10903 0.00092 -0.00135 0.00712 0.00561 2.11464 A22 2.06899 -0.00076 -0.00176 0.00181 -0.00005 2.06894 A23 2.04595 0.00038 0.00072 -0.00013 0.00030 2.04625 A24 2.16817 0.00039 0.00104 -0.00128 -0.00034 2.16783 A25 2.14621 -0.00097 -0.00298 0.00484 0.00194 2.14815 A26 2.06436 0.00209 0.00293 -0.00239 0.00062 2.06498 A27 2.07046 -0.00109 0.00034 -0.00220 -0.00193 2.06854 A28 2.07959 -0.00083 0.00049 -0.00178 -0.00164 2.07795 A29 2.07248 -0.00164 -0.00203 -0.00152 -0.00393 2.06855 A30 2.13111 0.00246 0.00154 0.00325 0.00441 2.13552 A31 2.09343 -0.00012 0.00246 -0.00760 -0.00504 2.08839 A32 1.87383 0.00040 -0.00173 0.00671 0.00498 1.87881 A33 1.85920 0.00602 0.01704 -0.01810 -0.00106 1.85815 D1 -2.13896 -0.00049 0.00148 -0.02675 -0.02524 -2.16420 D2 0.98178 0.00026 0.00061 0.01679 0.01737 0.99915 D3 2.08738 -0.00034 -0.00048 -0.01953 -0.01998 2.06740 D4 -1.07507 0.00040 -0.00136 0.02402 0.02263 -1.05244 D5 -0.02493 -0.00032 0.00023 -0.02126 -0.02100 -0.04593 D6 3.09580 0.00043 -0.00064 0.02229 0.02161 3.11741 D7 -3.12651 -0.00044 -0.00147 -0.01710 -0.01859 3.13809 D8 0.00187 0.00011 -0.00068 0.01423 0.01355 0.01541 D9 0.01127 -0.00011 -0.00225 -0.00292 -0.00520 0.00608 D10 3.13965 0.00043 -0.00146 0.02840 0.02694 -3.11659 D11 -0.03546 0.00044 0.00374 0.00596 0.00970 -0.02576 D12 3.10982 0.00013 0.00449 -0.00774 -0.00328 3.10655 D13 1.19348 0.00085 -0.00718 0.09368 0.08650 1.27998 D14 -1.93390 0.00026 -0.00803 0.05998 0.05195 -1.88195 D15 -0.90273 0.00059 -0.00724 0.09187 0.08464 -0.81809 D16 2.25307 -0.00000 -0.00809 0.05817 0.05009 2.30316 D17 -2.95087 0.00113 -0.00890 0.10101 0.09210 -2.85877 D18 0.20493 0.00054 -0.00975 0.06732 0.05755 0.26248 D19 -3.12452 0.00059 -0.00803 0.05169 0.04367 -3.08085 D20 -1.05158 0.00019 -0.00586 0.04290 0.03704 -1.01454 D21 1.01288 0.00055 -0.00972 0.05572 0.04599 1.05887 D22 -2.91593 -0.00286 0.02793 -0.18470 -0.15662 -3.07256 D23 0.29708 -0.00335 0.02071 -0.18879 -0.16796 0.12912 D24 0.18874 0.00241 0.05264 -0.05730 -0.00478 0.18396 D25 -2.88143 0.00192 0.04542 -0.06140 -0.01612 -2.89755 D26 -3.09003 -0.00009 -0.00935 0.02211 0.01262 -3.07741 D27 0.05045 -0.00127 -0.00720 -0.02974 -0.03693 0.01352 D28 0.07311 -0.00085 -0.00844 -0.02285 -0.03141 0.04170 D29 -3.06960 -0.00203 -0.00630 -0.07470 -0.08096 3.13263 D30 -3.12413 -0.00083 0.00175 -0.04467 -0.04313 3.11593 D31 -0.00322 -0.00012 0.00096 -0.00174 -0.00067 -0.00389 D32 -3.00219 -0.00169 -0.01410 -0.04185 -0.05603 -3.05822 D33 0.06775 -0.00107 -0.00682 -0.03774 -0.04457 0.02318 D34 0.12536 -0.00111 -0.01328 -0.00854 -0.02189 0.10348 D35 -3.08789 -0.00050 -0.00600 -0.00444 -0.01043 -3.09832 D36 2.96909 0.00196 0.01808 0.04694 0.06486 3.03394 D37 -0.17135 0.00319 0.01583 0.10061 0.11641 -0.05495 D38 -0.10424 0.00150 0.01124 0.04273 0.05389 -0.05035 D39 3.03850 0.00272 0.00899 0.09640 0.10544 -3.13925 D40 3.00055 0.00480 0.01331 0.08481 0.09814 3.09869 D41 -0.14219 0.00358 0.01553 0.03135 0.04686 -0.09533 Item Value Threshold Converged? Maximum Force 0.011358 0.002500 NO RMS Force 0.001992 0.001667 NO Maximum Displacement 0.310078 0.010000 NO RMS Displacement 0.057923 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.677142 0.000000 3 C 5.795206 2.496199 0.000000 4 C 5.020503 3.770694 3.069726 0.000000 5 C 1.507873 2.310346 4.290508 3.774660 0.000000 6 C 4.289154 1.390277 1.512745 2.535729 2.782465 7 C 3.835682 2.394362 2.587273 1.469892 2.442842 8 C 2.544851 2.728424 3.859389 2.480712 1.415026 9 N 2.434266 1.339186 3.762181 4.262366 1.333211 10 O 6.355241 3.040631 1.427269 3.843516 4.911802 11 O 2.837783 4.073650 5.006926 2.842466 2.374258 12 O 5.241173 4.780271 4.296059 1.230838 4.254156 13 H 1.095626 4.000628 6.243049 5.732301 2.145298 14 H 1.096208 4.002599 6.213740 5.629301 2.146131 15 H 1.090823 4.470148 6.328333 5.002052 2.162550 16 H 4.500057 1.089846 2.677476 4.673127 3.272901 17 H 6.170493 2.681024 1.101785 3.944960 4.702358 18 H 6.351321 3.402896 1.097799 2.668147 4.853486 19 H 5.961268 4.120907 2.711416 1.104744 4.623496 20 H 7.301541 3.888168 1.954082 4.494597 5.845786 21 H 3.813139 4.491420 4.919373 2.274155 3.176832 6 7 8 9 10 6 C 0.000000 7 C 1.414245 0.000000 8 C 2.435378 1.419273 0.000000 9 N 2.413427 2.796424 2.394171 0.000000 10 O 2.380120 3.427286 4.606504 4.272445 0.000000 11 O 3.686965 2.423911 1.347076 3.599279 5.745779 12 O 3.665794 2.386089 2.842372 5.029218 5.042871 13 H 4.780157 4.485962 3.278278 2.721239 6.908714 14 H 4.748163 4.433125 3.247396 2.742255 6.547739 15 H 4.821444 4.060748 2.647652 3.349588 6.943392 16 H 2.148110 3.390263 3.817107 2.066008 2.994704 17 H 2.130438 3.335702 4.473773 3.978128 2.092278 18 H 2.169616 2.728040 4.125917 4.564335 2.095710 19 H 2.754385 2.201283 3.449748 4.878303 3.331687 20 H 3.221355 4.256651 5.505456 5.166580 0.970355 21 H 3.801939 2.401754 1.881848 4.274547 5.694763 11 12 13 14 15 11 O 0.000000 12 O 2.589687 0.000000 13 H 3.622615 5.989341 0.000000 14 H 3.574853 5.898632 1.761470 0.000000 15 H 2.384066 4.960435 1.782229 1.780041 0.000000 16 H 5.161332 5.757188 4.680000 4.705134 5.392837 17 H 5.678158 5.137255 6.441199 6.630895 6.795397 18 H 5.076336 3.823382 6.837709 6.865790 6.733079 19 H 3.930152 2.013206 6.664210 6.497038 6.031077 20 H 6.619789 5.679674 7.819903 7.506415 7.890729 21 H 0.986613 1.703830 4.569338 4.532845 3.354286 16 17 18 19 20 16 H 0.000000 17 H 2.529382 0.000000 18 H 3.723876 1.764450 0.000000 19 H 4.849610 3.645909 2.048534 0.000000 20 H 3.691596 2.320924 2.342039 3.805543 0.000000 21 H 5.571376 5.659423 4.778248 3.351013 6.496944 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.082177 -1.295100 0.204436 2 6 0 -0.538881 -1.751100 -0.244320 3 6 0 -2.600488 -0.356971 -0.437162 4 6 0 -0.688695 2.010777 -0.034632 5 6 0 1.621890 -0.973733 0.009591 6 6 0 -1.103086 -0.480567 -0.261349 7 6 0 -0.223872 0.619928 -0.134930 8 6 0 1.168467 0.366137 -0.028537 9 7 0 0.770228 -1.993600 -0.099931 10 8 0 -3.224138 -0.760094 0.781710 11 8 0 2.074027 1.355415 0.097577 12 8 0 0.063068 2.984537 0.005461 13 1 0 3.440441 -1.922084 -0.619538 14 1 0 3.219481 -1.870614 1.127260 15 1 0 3.689546 -0.390548 0.257208 16 1 0 -1.179341 -2.624935 -0.362590 17 1 0 -2.902749 -1.011396 -1.270406 18 1 0 -2.888430 0.664399 -0.718330 19 1 0 -1.771943 2.164216 0.118629 20 1 0 -4.184295 -0.731710 0.644301 21 1 0 1.576968 2.202780 0.006415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363521 0.8312605 0.5163874 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5859883124 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.667683263 A.U. after 14 cycles Convg = 0.4481D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004028319 RMS 0.001254453 Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.58D-01 RLast= 3.95D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00682 0.01017 0.01307 0.01420 0.01607 Eigenvalues --- 0.01657 0.01854 0.01908 0.02042 0.02064 Eigenvalues --- 0.02197 0.02536 0.03465 0.06102 0.06630 Eigenvalues --- 0.07313 0.07620 0.07625 0.11311 0.13881 Eigenvalues --- 0.15954 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16129 0.16543 0.21978 0.22084 0.23363 Eigenvalues --- 0.24877 0.24964 0.24982 0.25180 0.25262 Eigenvalues --- 0.25637 0.33077 0.34393 0.34497 0.34615 Eigenvalues --- 0.34658 0.34671 0.35007 0.39613 0.39739 Eigenvalues --- 0.41519 0.41999 0.43444 0.44277 0.47684 Eigenvalues --- 0.51014 0.51393 0.52596 0.54492 0.67895 Eigenvalues --- 0.79237 0.959941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.961 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.87817 0.12183 Cosine: 0.961 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06127312 RMS(Int)= 0.00218761 Iteration 2 RMS(Cart)= 0.00246011 RMS(Int)= 0.00021325 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00021324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84947 -0.00051 -0.00052 0.00182 0.00130 2.85077 R2 2.07043 0.00004 -0.00005 0.00050 0.00045 2.07088 R3 2.07153 -0.00022 -0.00005 -0.00025 -0.00030 2.07123 R4 2.06136 -0.00013 0.00016 -0.00075 -0.00060 2.06076 R5 2.62724 -0.00018 0.00070 -0.00395 -0.00325 2.62400 R6 2.53070 0.00082 -0.00033 0.00165 0.00131 2.53201 R7 2.05951 -0.00093 -0.00072 0.00289 0.00217 2.06168 R8 2.85867 -0.00010 -0.00066 0.00318 0.00253 2.86120 R9 2.69715 -0.00090 0.00068 -0.00427 -0.00359 2.69356 R10 2.08207 -0.00031 -0.00002 -0.00034 -0.00037 2.08170 R11 2.07454 0.00008 0.00004 0.00036 0.00040 2.07494 R12 2.77769 -0.00231 -0.00053 0.00075 0.00022 2.77791 R13 2.32595 0.00192 0.00004 0.00067 0.00071 2.32666 R14 2.08766 -0.00121 -0.00113 0.00512 0.00400 2.09166 R15 2.67401 0.00142 -0.00044 0.00374 0.00329 2.67731 R16 2.51940 -0.00084 0.00046 -0.00393 -0.00350 2.51590 R17 2.67254 0.00058 -0.00076 0.00335 0.00261 2.67515 R18 2.68204 0.00110 -0.00085 0.00618 0.00534 2.68738 R19 2.54561 -0.00251 -0.00170 0.00668 0.00498 2.55059 R20 1.83371 0.00018 -0.00000 -0.00010 -0.00010 1.83360 R21 1.86443 0.00367 -0.00250 0.01529 0.01280 1.87722 A1 1.91927 0.00035 -0.00014 0.00294 0.00280 1.92206 A2 1.91981 -0.00046 0.00026 -0.00380 -0.00354 1.91628 A3 1.94846 0.00019 0.00059 -0.00223 -0.00164 1.94682 A4 1.86681 0.00014 0.00046 -0.00140 -0.00093 1.86588 A5 1.90589 -0.00026 -0.00064 0.00207 0.00142 1.90731 A6 1.90169 0.00004 -0.00055 0.00249 0.00193 1.90362 A7 2.16943 -0.00024 -0.00071 0.00329 0.00253 2.17196 A8 2.08624 0.00044 0.00058 -0.00111 -0.00051 2.08574 A9 2.02748 -0.00020 0.00014 -0.00216 -0.00200 2.02548 A10 1.88619 0.00024 -0.00016 -0.00008 -0.00024 1.88595 A11 1.88696 0.00009 0.00103 -0.00379 -0.00276 1.88420 A12 1.94487 0.00023 0.00074 -0.00350 -0.00276 1.94211 A13 1.93715 0.00008 -0.00060 0.00463 0.00403 1.94118 A14 1.94646 -0.00057 -0.00084 0.00203 0.00119 1.94765 A15 1.86185 -0.00005 -0.00013 0.00058 0.00045 1.86231 A16 2.16237 0.00167 -0.00030 0.00975 0.00829 2.17066 A17 2.03864 0.00048 0.00094 -0.00013 -0.00034 2.03830 A18 2.07657 -0.00151 -0.00003 -0.00121 -0.00240 2.07418 A19 2.11252 0.00071 0.00125 -0.00486 -0.00357 2.10894 A20 2.05582 -0.00047 -0.00056 0.00144 0.00092 2.05673 A21 2.11464 -0.00023 -0.00068 0.00362 0.00285 2.11749 A22 2.06894 -0.00066 0.00001 -0.00144 -0.00147 2.06747 A23 2.04625 0.00062 -0.00004 0.00229 0.00220 2.04845 A24 2.16783 0.00005 0.00004 -0.00058 -0.00057 2.16726 A25 2.14815 -0.00308 -0.00024 -0.01112 -0.01145 2.13670 A26 2.06498 0.00382 -0.00008 0.01647 0.01631 2.08129 A27 2.06854 -0.00073 0.00023 -0.00395 -0.00383 2.06471 A28 2.07795 0.00017 0.00020 -0.00033 -0.00025 2.07770 A29 2.06855 -0.00192 0.00048 -0.01168 -0.01126 2.05729 A30 2.13552 0.00180 -0.00054 0.01304 0.01245 2.14797 A31 2.08839 0.00044 0.00061 -0.00300 -0.00251 2.08588 A32 1.87881 -0.00032 -0.00061 0.00168 0.00108 1.87989 A33 1.85815 0.00403 0.00013 0.02020 0.02033 1.87847 D1 -2.16420 0.00022 0.00307 -0.00193 0.00112 -2.16307 D2 0.99915 -0.00027 -0.00212 -0.01252 -0.01461 0.98454 D3 2.06740 0.00011 0.00243 0.00030 0.00271 2.07011 D4 -1.05244 -0.00038 -0.00276 -0.01029 -0.01302 -1.06547 D5 -0.04593 0.00026 0.00256 0.00122 0.00375 -0.04218 D6 3.11741 -0.00024 -0.00263 -0.00937 -0.01198 3.10543 D7 3.13809 -0.00012 0.00226 -0.00634 -0.00404 3.13405 D8 0.01541 -0.00060 -0.00165 -0.02117 -0.02278 -0.00737 D9 0.00608 -0.00024 0.00063 -0.00892 -0.00826 -0.00218 D10 -3.11659 -0.00073 -0.00328 -0.02375 -0.02701 3.13958 D11 -0.02576 0.00034 -0.00118 0.02177 0.02062 -0.00514 D12 3.10655 0.00046 0.00040 0.02427 0.02472 3.13126 D13 1.27998 0.00063 -0.01054 0.09738 0.08686 1.36684 D14 -1.88195 0.00116 -0.00633 0.11336 0.10701 -1.77494 D15 -0.81809 0.00035 -0.01031 0.09404 0.08375 -0.73435 D16 2.30316 0.00088 -0.00610 0.11002 0.10390 2.40706 D17 -2.85877 0.00023 -0.01122 0.09762 0.08641 -2.77236 D18 0.26248 0.00075 -0.00701 0.11359 0.10657 0.36905 D19 -3.08085 0.00018 -0.00532 0.03922 0.03390 -3.04695 D20 -1.01454 0.00049 -0.00451 0.03723 0.03272 -0.98182 D21 1.05887 0.00010 -0.00560 0.04235 0.03675 1.09563 D22 -3.07256 0.00305 0.01908 0.00456 0.02369 -3.04887 D23 0.12912 0.00275 0.02046 -0.02291 -0.00248 0.12665 D24 0.18396 -0.00334 0.00058 -0.08135 -0.08073 0.10322 D25 -2.89755 -0.00364 0.00196 -0.10882 -0.10690 -3.00445 D26 -3.07741 -0.00110 -0.00154 -0.04947 -0.05094 -3.12834 D27 0.01352 -0.00004 0.00450 -0.02673 -0.02238 -0.00886 D28 0.04170 -0.00059 0.00383 -0.03856 -0.03468 0.00702 D29 3.13263 0.00046 0.00986 -0.01582 -0.00612 3.12651 D30 3.11593 0.00079 0.00525 0.01961 0.02486 3.14079 D31 -0.00389 0.00028 0.00008 0.00912 0.00913 0.00524 D32 -3.05822 -0.00021 0.00683 -0.03763 -0.03069 -3.08891 D33 0.02318 0.00024 0.00543 -0.00945 -0.00411 0.01907 D34 0.10348 -0.00072 0.00267 -0.05338 -0.05060 0.05287 D35 -3.09832 -0.00027 0.00127 -0.02519 -0.02402 -3.12234 D36 3.03394 0.00051 -0.00790 0.06369 0.05598 3.08992 D37 -0.05495 -0.00047 -0.01418 0.04081 0.02660 -0.02835 D38 -0.05035 0.00032 -0.00657 0.03780 0.03120 -0.01915 D39 -3.13925 -0.00066 -0.01285 0.01491 0.00182 -3.13743 D40 3.09869 0.00102 -0.01196 0.06949 0.05752 -3.12697 D41 -0.09533 0.00206 -0.00571 0.09258 0.08689 -0.00844 Item Value Threshold Converged? Maximum Force 0.004028 0.002500 NO RMS Force 0.001254 0.001667 YES Maximum Displacement 0.290014 0.010000 NO RMS Displacement 0.061265 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.676676 0.000000 3 C 5.796209 2.494827 0.000000 4 C 5.038857 3.767506 3.055047 0.000000 5 C 1.508561 2.307660 4.290312 3.788232 0.000000 6 C 4.289121 1.388559 1.514084 2.529132 2.781130 7 C 3.839372 2.395692 2.589288 1.470008 2.446600 8 C 2.544384 2.728299 3.862476 2.495228 1.416769 9 N 2.433990 1.339881 3.762874 4.269911 1.331359 10 O 6.368083 3.083541 1.425368 3.755145 4.912384 11 O 2.822880 4.075324 5.021208 2.881026 2.370027 12 O 5.280577 4.786862 4.281360 1.231215 4.285646 13 H 1.095863 3.994037 6.230706 5.731725 2.148103 14 H 1.096049 4.009845 6.229163 5.667268 2.144053 15 H 1.090507 4.466760 6.326283 5.019457 2.161759 16 H 4.500073 1.090994 2.674691 4.667161 3.270954 17 H 6.160038 2.648833 1.101590 3.966167 4.697348 18 H 6.347674 3.390167 1.098010 2.674887 4.851251 19 H 5.990926 4.110739 2.668127 1.106860 4.642294 20 H 7.308711 3.910195 1.953095 4.432914 5.843037 21 H 3.808766 4.520795 4.963557 2.331399 3.191488 6 7 8 9 10 6 C 0.000000 7 C 1.415628 0.000000 8 C 2.436219 1.422101 0.000000 9 N 2.414121 2.801309 2.396026 0.000000 10 O 2.379498 3.379370 4.568190 4.308846 0.000000 11 O 3.695905 2.436964 1.349714 3.596918 5.699287 12 O 3.664604 2.391714 2.872232 5.051090 4.948429 13 H 4.768340 4.480357 3.279890 2.718732 6.925305 14 H 4.761575 4.447917 3.245860 2.744386 6.582798 15 H 4.817931 4.060028 2.643340 3.347593 6.935398 16 H 2.147206 3.392414 3.818513 2.066286 3.068133 17 H 2.129402 3.362757 4.497006 3.953145 2.093295 18 H 2.168989 2.741310 4.137141 4.555287 2.095037 19 H 2.737991 2.202862 3.469876 4.886067 3.248339 20 H 3.220433 4.226623 5.479102 5.186420 0.970301 21 H 3.839383 2.438887 1.902799 4.296187 5.643056 11 12 13 14 15 11 O 0.000000 12 O 2.652382 0.000000 13 H 3.614804 6.009047 0.000000 14 H 3.553856 5.957982 1.760924 0.000000 15 H 2.363013 5.000818 1.783066 1.780881 0.000000 16 H 5.164237 5.760358 4.677174 4.708730 5.390643 17 H 5.720967 5.163390 6.419011 6.618079 6.792913 18 H 5.107277 3.822450 6.805061 6.887357 6.729905 19 H 3.979584 2.013906 6.658227 6.563927 6.062472 20 H 6.591784 5.609130 7.826007 7.532683 7.883574 21 H 0.993384 1.775862 4.580198 4.513282 3.335902 16 17 18 19 20 16 H 0.000000 17 H 2.473295 0.000000 18 H 3.705184 1.764761 0.000000 19 H 4.830808 3.617301 2.014685 0.000000 20 H 3.730935 2.312061 2.355240 3.742110 0.000000 21 H 5.603458 5.752377 4.847672 3.415403 6.472807 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.133671 -1.196219 0.171198 2 6 0 -0.473077 -1.778009 -0.242131 3 6 0 -2.583280 -0.461901 -0.439772 4 6 0 -0.775992 1.973368 -0.070332 5 6 0 1.657096 -0.928925 0.016162 6 6 0 -1.080707 -0.529688 -0.266200 7 6 0 -0.244531 0.603907 -0.125582 8 6 0 1.156117 0.396278 0.006496 9 7 0 0.844699 -1.976873 -0.103569 10 8 0 -3.187147 -0.765888 0.815063 11 8 0 2.039980 1.406101 0.150621 12 8 0 -0.079845 2.988512 -0.042901 13 1 0 3.498066 -1.798514 -0.668667 14 1 0 3.311740 -1.778953 1.082262 15 1 0 3.705125 -0.268934 0.223990 16 1 0 -1.084799 -2.675420 -0.345650 17 1 0 -2.869835 -1.196888 -1.208656 18 1 0 -2.897396 0.522375 -0.811469 19 1 0 -1.877324 2.080282 -0.042487 20 1 0 -4.146965 -0.806250 0.678662 21 1 0 1.528807 2.257742 0.135710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375876 0.8294484 0.5169365 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.8887641590 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.668413297 A.U. after 15 cycles Convg = 0.2422D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006843763 RMS 0.001918095 Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.62D-01 RLast= 3.27D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00399 0.01017 0.01316 0.01406 0.01587 Eigenvalues --- 0.01679 0.01853 0.01904 0.02049 0.02115 Eigenvalues --- 0.02194 0.02463 0.04303 0.06081 0.06559 Eigenvalues --- 0.07325 0.07625 0.07643 0.11271 0.13871 Eigenvalues --- 0.15919 0.15997 0.16000 0.16004 0.16010 Eigenvalues --- 0.16146 0.16803 0.22083 0.22456 0.23380 Eigenvalues --- 0.24800 0.24972 0.25023 0.25033 0.25277 Eigenvalues --- 0.32994 0.34145 0.34467 0.34574 0.34649 Eigenvalues --- 0.34667 0.34800 0.35011 0.39721 0.41472 Eigenvalues --- 0.41638 0.43378 0.44251 0.45527 0.48817 Eigenvalues --- 0.51158 0.51589 0.53486 0.54788 0.71425 Eigenvalues --- 0.78451 0.960071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.939 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81518 0.18482 Cosine: 0.939 > 0.500 Length: 1.064 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.07515206 RMS(Int)= 0.00459132 Iteration 2 RMS(Cart)= 0.00507792 RMS(Int)= 0.00010578 Iteration 3 RMS(Cart)= 0.00002072 RMS(Int)= 0.00010490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85077 -0.00057 -0.00024 -0.00057 -0.00081 2.84996 R2 2.07088 -0.00024 -0.00008 -0.00015 -0.00023 2.07065 R3 2.07123 0.00000 0.00006 -0.00034 -0.00029 2.07094 R4 2.06076 -0.00011 0.00011 -0.00089 -0.00078 2.05998 R5 2.62400 0.00128 0.00060 -0.00044 0.00013 2.62413 R6 2.53201 0.00117 -0.00024 0.00379 0.00350 2.53551 R7 2.06168 -0.00156 -0.00040 -0.00103 -0.00143 2.06025 R8 2.86120 -0.00050 -0.00047 0.00096 0.00049 2.86169 R9 2.69356 0.00011 0.00066 -0.00345 -0.00279 2.69077 R10 2.08170 -0.00043 0.00007 -0.00146 -0.00140 2.08031 R11 2.07494 -0.00007 -0.00007 0.00027 0.00020 2.07514 R12 2.77791 -0.00432 -0.00004 -0.00850 -0.00854 2.76938 R13 2.32666 0.00026 -0.00013 0.00185 0.00172 2.32837 R14 2.09166 -0.00273 -0.00074 -0.00080 -0.00154 2.09013 R15 2.67731 0.00019 -0.00061 0.00429 0.00371 2.68101 R16 2.51590 0.00089 0.00065 -0.00200 -0.00137 2.51454 R17 2.67515 0.00018 -0.00048 0.00336 0.00289 2.67804 R18 2.68738 -0.00662 -0.00099 -0.00722 -0.00817 2.67921 R19 2.55059 -0.00575 -0.00092 -0.00190 -0.00282 2.54777 R20 1.83360 0.00022 0.00002 0.00041 0.00043 1.83404 R21 1.87722 -0.00356 -0.00236 0.00970 0.00734 1.88456 A1 1.92206 -0.00051 -0.00052 0.00031 -0.00021 1.92186 A2 1.91628 0.00029 0.00065 -0.00180 -0.00115 1.91513 A3 1.94682 0.00061 0.00030 0.00137 0.00167 1.94850 A4 1.86588 0.00021 0.00017 0.00081 0.00098 1.86685 A5 1.90731 -0.00019 -0.00026 -0.00054 -0.00080 1.90651 A6 1.90362 -0.00042 -0.00036 -0.00017 -0.00053 1.90309 A7 2.17196 -0.00082 -0.00047 0.00035 -0.00014 2.17181 A8 2.08574 0.00069 0.00009 0.00245 0.00256 2.08829 A9 2.02548 0.00013 0.00037 -0.00278 -0.00240 2.02308 A10 1.88595 0.00012 0.00004 0.00101 0.00105 1.88700 A11 1.88420 0.00028 0.00051 0.00043 0.00094 1.88513 A12 1.94211 0.00068 0.00051 0.00145 0.00195 1.94407 A13 1.94118 0.00002 -0.00075 0.00479 0.00404 1.94522 A14 1.94765 -0.00087 -0.00022 -0.00638 -0.00660 1.94105 A15 1.86231 -0.00018 -0.00008 -0.00102 -0.00110 1.86120 A16 2.17066 -0.00401 -0.00153 -0.00761 -0.00887 2.16179 A17 2.03830 0.00252 0.00006 0.00894 0.00928 2.04758 A18 2.07418 0.00147 0.00044 -0.00108 -0.00036 2.07381 A19 2.10894 0.00220 0.00066 0.00460 0.00516 2.11410 A20 2.05673 -0.00016 -0.00017 -0.00018 -0.00045 2.05629 A21 2.11749 -0.00204 -0.00053 -0.00429 -0.00482 2.11267 A22 2.06747 -0.00030 0.00027 -0.00307 -0.00304 2.06443 A23 2.04845 -0.00123 -0.00041 -0.00147 -0.00208 2.04637 A24 2.16726 0.00152 0.00011 0.00455 0.00440 2.17166 A25 2.13670 0.00519 0.00212 0.00540 0.00746 2.14416 A26 2.08129 -0.00668 -0.00301 -0.00437 -0.00744 2.07385 A27 2.06471 0.00148 0.00071 -0.00059 0.00023 2.06494 A28 2.07770 0.00203 0.00005 0.00473 0.00462 2.08232 A29 2.05729 0.00483 0.00208 0.00600 0.00774 2.06503 A30 2.14797 -0.00684 -0.00230 -0.00972 -0.01235 2.13562 A31 2.08588 0.00058 0.00046 0.00123 0.00168 2.08756 A32 1.87989 -0.00035 -0.00020 -0.00089 -0.00109 1.87880 A33 1.87847 -0.00291 -0.00376 0.01229 0.00853 1.88701 D1 -2.16307 0.00020 -0.00021 0.00460 0.00443 -2.15864 D2 0.98454 -0.00006 0.00270 -0.02089 -0.01823 0.96630 D3 2.07011 0.00008 -0.00050 0.00451 0.00405 2.07416 D4 -1.06547 -0.00019 0.00241 -0.02098 -0.01861 -1.08408 D5 -0.04218 0.00002 -0.00069 0.00505 0.00440 -0.03777 D6 3.10543 -0.00025 0.00221 -0.02044 -0.01827 3.08717 D7 3.13405 0.00034 0.00075 0.01011 0.01075 -3.13839 D8 -0.00737 -0.00013 0.00421 -0.03288 -0.02868 -0.03604 D9 -0.00218 0.00025 0.00153 0.00564 0.00707 0.00488 D10 3.13958 -0.00021 0.00499 -0.03735 -0.03236 3.10723 D11 -0.00514 -0.00015 -0.00381 0.01797 0.01408 0.00894 D12 3.13126 -0.00007 -0.00457 0.02232 0.01765 -3.13427 D13 1.36684 0.00091 -0.01605 0.16385 0.14776 1.51461 D14 -1.77494 0.00140 -0.01978 0.20999 0.19026 -1.58468 D15 -0.73435 0.00066 -0.01548 0.15731 0.14180 -0.59255 D16 2.40706 0.00116 -0.01920 0.20346 0.18429 2.59135 D17 -2.77236 0.00033 -0.01597 0.15748 0.14147 -2.63088 D18 0.36905 0.00083 -0.01970 0.20363 0.18397 0.55302 D19 -3.04695 0.00005 -0.00627 0.03785 0.03158 -3.01538 D20 -0.98182 0.00048 -0.00605 0.04177 0.03573 -0.94609 D21 1.09563 -0.00032 -0.00679 0.03944 0.03264 1.12827 D22 -3.04887 -0.00248 -0.00438 -0.06359 -0.06800 -3.11687 D23 0.12665 -0.00223 0.00046 -0.07917 -0.07868 0.04796 D24 0.10322 -0.00018 0.01492 -0.09208 -0.07718 0.02604 D25 -3.00445 0.00007 0.01976 -0.10765 -0.08787 -3.09231 D26 -3.12834 -0.00007 0.00941 -0.05437 -0.04505 3.10979 D27 -0.00886 0.00054 0.00414 -0.00539 -0.00100 -0.00986 D28 0.00702 0.00021 0.00641 -0.02797 -0.02164 -0.01461 D29 3.12651 0.00082 0.00113 0.02101 0.02242 -3.13426 D30 3.14079 0.00041 -0.00460 0.03920 0.03463 -3.10777 D31 0.00524 0.00013 -0.00169 0.01355 0.01195 0.01719 D32 -3.08891 0.00085 0.00567 0.00100 0.00671 -3.08220 D33 0.01907 0.00046 0.00076 0.01636 0.01720 0.03627 D34 0.05287 0.00036 0.00935 -0.04468 -0.03538 0.01749 D35 -3.12234 -0.00003 0.00444 -0.02932 -0.02489 3.13596 D36 3.08992 -0.00067 -0.01035 0.02698 0.01652 3.10644 D37 -0.02835 -0.00148 -0.00492 -0.02492 -0.02968 -0.05803 D38 -0.01915 -0.00052 -0.00577 0.01192 0.00617 -0.01298 D39 -3.13743 -0.00133 -0.00034 -0.03997 -0.04002 3.10573 D40 -3.12697 -0.00181 -0.01063 0.02291 0.01236 -3.11461 D41 -0.00844 -0.00104 -0.01606 0.07422 0.05808 0.04964 Item Value Threshold Converged? Maximum Force 0.006844 0.002500 NO RMS Force 0.001918 0.001667 NO Maximum Displacement 0.296858 0.010000 NO RMS Displacement 0.075465 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.677726 0.000000 3 C 5.798291 2.492853 0.000000 4 C 5.031440 3.766265 3.068398 0.000000 5 C 1.508133 2.309771 4.293548 3.781447 0.000000 6 C 4.291427 1.388630 1.514342 2.531642 2.784452 7 C 3.840764 2.395544 2.593863 1.465492 2.447881 8 C 2.549417 2.725769 3.861815 2.482165 1.418732 9 N 2.432685 1.341734 3.763245 4.264685 1.330637 10 O 6.383806 3.159050 1.423893 3.609485 4.915700 11 O 2.839867 4.071962 5.012831 2.850518 2.375958 12 O 5.251227 4.778055 4.299941 1.232123 4.260905 13 H 1.095741 3.981011 6.213344 5.711333 2.147487 14 H 1.095897 4.023581 6.248106 5.672980 2.142730 15 H 1.090093 4.468351 6.330389 5.012782 2.162251 16 H 4.498094 1.090236 2.673541 4.668671 3.270709 17 H 6.154504 2.604042 1.100851 4.042304 4.699463 18 H 6.349107 3.367727 1.098116 2.767495 4.858087 19 H 5.995679 4.122939 2.689020 1.106047 4.647822 20 H 7.317796 3.957522 1.951228 4.332036 5.842343 21 H 3.829610 4.521000 4.956985 2.299271 3.203133 6 7 8 9 10 6 C 0.000000 7 C 1.417157 0.000000 8 C 2.433988 1.417778 0.000000 9 N 2.415724 2.800718 2.393878 0.000000 10 O 2.379438 3.293940 4.501019 4.367742 0.000000 11 O 3.687577 2.423654 1.348223 3.598177 5.600504 12 O 3.664761 2.382853 2.844495 5.031866 4.775897 13 H 4.751584 4.469513 3.282594 2.710484 6.945766 14 H 4.781471 4.460287 3.250789 2.749279 6.631111 15 H 4.821259 4.063152 2.651559 3.346563 6.923299 16 H 2.148210 3.392799 3.815081 2.065774 3.205091 17 H 2.129782 3.406253 4.526133 3.923163 2.094257 18 H 2.170692 2.784654 4.164025 4.540678 2.089239 19 H 2.749846 2.204255 3.464741 4.895437 3.123655 20 H 3.218648 4.167001 5.427200 5.224647 0.970530 21 H 3.834253 2.430670 1.910094 4.301935 5.506020 11 12 13 14 15 11 O 0.000000 12 O 2.597398 0.000000 13 H 3.628944 5.982310 0.000000 14 H 3.572144 5.926075 1.761341 0.000000 15 H 2.386393 4.971051 1.782122 1.780083 0.000000 16 H 5.160160 5.755632 4.663069 4.716860 5.389432 17 H 5.754130 5.261616 6.401392 6.602102 6.804233 18 H 5.132969 3.931887 6.761868 6.918581 6.742708 19 H 3.954012 2.013799 6.636027 6.598291 6.064885 20 H 6.513251 5.485675 7.836050 7.568376 7.872882 21 H 0.997267 1.714028 4.600179 4.533256 3.363226 16 17 18 19 20 16 H 0.000000 17 H 2.389651 0.000000 18 H 3.668130 1.763528 0.000000 19 H 4.847204 3.689201 2.117570 0.000000 20 H 3.824306 2.300921 2.359597 3.659726 0.000000 21 H 5.602547 5.803658 4.890534 3.382189 6.364815 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.179560 -1.088744 0.165483 2 6 0 -0.404663 -1.818117 -0.217962 3 6 0 -2.564389 -0.595824 -0.454401 4 6 0 -0.842225 1.921303 -0.117810 5 6 0 1.690893 -0.881813 0.040918 6 6 0 -1.059553 -0.595447 -0.284989 7 6 0 -0.269920 0.572361 -0.139946 8 6 0 1.130985 0.421552 0.017584 9 7 0 0.920690 -1.961607 -0.065975 10 8 0 -3.155471 -0.679292 0.838319 11 8 0 1.963287 1.477106 0.121443 12 8 0 -0.171537 2.950054 -0.017938 13 1 0 3.548066 -1.689179 -0.673761 14 1 0 3.399782 -1.649581 1.080881 15 1 0 3.716461 -0.140400 0.191621 16 1 0 -0.978524 -2.742116 -0.292284 17 1 0 -2.836470 -1.461146 -1.078150 18 1 0 -2.907171 0.298809 -0.991048 19 1 0 -1.942230 2.007321 -0.194820 20 1 0 -4.111464 -0.795385 0.717786 21 1 0 1.412374 2.308357 0.113749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522291 0.8318754 0.5212150 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.0984379348 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.669578046 A.U. after 14 cycles Convg = 0.4764D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006891880 RMS 0.001391184 Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 4.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00155 0.01017 0.01325 0.01419 0.01631 Eigenvalues --- 0.01689 0.01866 0.01905 0.02053 0.02121 Eigenvalues --- 0.02199 0.02971 0.04212 0.06356 0.06545 Eigenvalues --- 0.07321 0.07621 0.07631 0.11292 0.13885 Eigenvalues --- 0.15904 0.15995 0.16000 0.16004 0.16025 Eigenvalues --- 0.16094 0.17607 0.22083 0.22471 0.23406 Eigenvalues --- 0.24531 0.24953 0.25011 0.25148 0.25649 Eigenvalues --- 0.33006 0.34345 0.34482 0.34617 0.34656 Eigenvalues --- 0.34664 0.34941 0.37226 0.39701 0.41235 Eigenvalues --- 0.41775 0.43377 0.44248 0.46556 0.50713 Eigenvalues --- 0.51269 0.52474 0.53936 0.60814 0.70588 Eigenvalues --- 0.78414 0.963191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.15107 -0.53534 0.38583 0.13836 -0.47386 DIIS coeff's: 0.35389 -0.01995 Cosine: 0.816 > 0.560 Length: 0.928 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.09651132 RMS(Int)= 0.04299772 Iteration 2 RMS(Cart)= 0.07469713 RMS(Int)= 0.00455287 Iteration 3 RMS(Cart)= 0.00544184 RMS(Int)= 0.00010031 Iteration 4 RMS(Cart)= 0.00002013 RMS(Int)= 0.00009949 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009949 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84996 -0.00064 -0.00218 -0.00145 -0.00363 2.84633 R2 2.07065 -0.00029 -0.00039 -0.00068 -0.00107 2.06958 R3 2.07094 0.00019 -0.00009 0.00007 -0.00002 2.07092 R4 2.05998 0.00033 -0.00001 0.00014 0.00013 2.06011 R5 2.62413 0.00008 0.00207 -0.00247 -0.00038 2.62375 R6 2.53551 0.00042 0.00098 0.00446 0.00542 2.54093 R7 2.06025 -0.00105 -0.00282 -0.00182 -0.00464 2.05561 R8 2.86169 -0.00183 -0.00206 -0.00356 -0.00563 2.85606 R9 2.69077 0.00166 0.00080 -0.00051 0.00029 2.69105 R10 2.08031 -0.00033 -0.00043 -0.00261 -0.00304 2.07727 R11 2.07514 0.00100 -0.00031 0.00414 0.00384 2.07897 R12 2.76938 -0.00089 -0.00499 -0.00883 -0.01382 2.75555 R13 2.32837 0.00142 0.00185 0.00298 0.00483 2.33321 R14 2.09013 -0.00218 -0.00408 -0.00275 -0.00683 2.08330 R15 2.68101 -0.00034 0.00094 0.00440 0.00531 2.68632 R16 2.51454 0.00055 0.00164 -0.00334 -0.00174 2.51279 R17 2.67804 -0.00179 0.00071 -0.00154 -0.00079 2.67725 R18 2.67921 -0.00065 -0.00220 -0.00550 -0.00767 2.67154 R19 2.54777 -0.00689 -0.00515 -0.00859 -0.01374 2.53404 R20 1.83404 -0.00001 0.00057 -0.00002 0.00056 1.83459 R21 1.88456 -0.00516 -0.00377 0.00836 0.00459 1.88915 A1 1.92186 -0.00084 -0.00080 -0.00399 -0.00478 1.91707 A2 1.91513 0.00088 0.00115 0.00279 0.00394 1.91907 A3 1.94850 0.00019 0.00167 0.00119 0.00285 1.95135 A4 1.86685 0.00012 0.00164 0.00160 0.00326 1.87011 A5 1.90651 0.00012 -0.00195 -0.00018 -0.00213 1.90438 A6 1.90309 -0.00047 -0.00174 -0.00139 -0.00314 1.89995 A7 2.17181 -0.00084 -0.00273 -0.00133 -0.00397 2.16785 A8 2.08829 0.00057 0.00234 0.00484 0.00712 2.09541 A9 2.02308 0.00027 0.00039 -0.00352 -0.00319 2.01989 A10 1.88700 0.00021 0.00243 -0.00050 0.00186 1.88886 A11 1.88513 0.00031 0.00264 0.00336 0.00598 1.89111 A12 1.94407 -0.00061 0.00338 -0.00887 -0.00553 1.93854 A13 1.94522 0.00014 -0.00157 0.01218 0.01067 1.95588 A14 1.94105 -0.00031 -0.00566 -0.00881 -0.01444 1.92661 A15 1.86120 0.00026 -0.00138 0.00306 0.00191 1.86311 A16 2.16179 0.00183 -0.00379 0.00712 0.00317 2.16496 A17 2.04758 -0.00113 0.00662 -0.00165 0.00480 2.05238 A18 2.07381 -0.00070 -0.00231 -0.00550 -0.00799 2.06583 A19 2.11410 0.00039 0.00532 0.00257 0.00793 2.12204 A20 2.05629 0.00014 -0.00195 0.00083 -0.00107 2.05521 A21 2.11267 -0.00052 -0.00334 -0.00362 -0.00689 2.10578 A22 2.06443 0.00295 -0.00140 0.00945 0.00781 2.07224 A23 2.04637 0.00044 -0.00070 0.00157 0.00090 2.04727 A24 2.17166 -0.00338 0.00191 -0.01287 -0.01116 2.16050 A25 2.14416 -0.00276 0.00541 -0.01867 -0.01323 2.13093 A26 2.07385 0.00224 -0.00744 0.02088 0.01346 2.08731 A27 2.06494 0.00052 0.00150 -0.00185 -0.00007 2.06488 A28 2.08232 0.00006 0.00067 0.00372 0.00465 2.08696 A29 2.06503 0.00026 0.00822 -0.00569 0.00264 2.06767 A30 2.13562 -0.00029 -0.00927 0.00122 -0.00793 2.12769 A31 2.08756 0.00036 0.00356 0.00062 0.00422 2.09178 A32 1.87880 0.00006 -0.00180 0.00051 -0.00129 1.87751 A33 1.88701 -0.00557 0.00693 -0.01421 -0.00728 1.87973 D1 -2.15864 -0.00010 -0.00360 -0.00546 -0.00902 -2.16766 D2 0.96630 0.00039 0.00950 -0.02037 -0.01092 0.95538 D3 2.07416 -0.00027 -0.00584 -0.00672 -0.01250 2.06166 D4 -1.08408 0.00022 0.00726 -0.02163 -0.01440 -1.09848 D5 -0.03777 -0.00040 -0.00551 -0.00764 -0.01311 -0.05088 D6 3.08717 0.00009 0.00759 -0.02255 -0.01501 3.07216 D7 -3.13839 0.00025 -0.00157 0.01904 0.01769 -3.12069 D8 -0.03604 0.00034 0.00580 -0.03107 -0.02530 -0.06135 D9 0.00488 0.00053 0.00424 0.02190 0.02628 0.03116 D10 3.10723 0.00063 0.01161 -0.02821 -0.01672 3.09051 D11 0.00894 -0.00015 -0.00183 0.01998 0.01807 0.02702 D12 -3.13427 -0.00042 -0.00741 0.01722 0.00983 -3.12444 D13 1.51461 0.00146 -0.00496 0.35962 0.35467 1.86927 D14 -1.58468 0.00125 -0.01289 0.41323 0.40031 -1.18437 D15 -0.59255 0.00099 -0.00610 0.34338 0.33727 -0.25528 D16 2.59135 0.00078 -0.01404 0.39699 0.38291 2.97426 D17 -2.63088 0.00083 -0.00820 0.34263 0.33448 -2.29641 D18 0.55302 0.00062 -0.01614 0.39624 0.38012 0.93314 D19 -3.01538 -0.00064 -0.01089 0.03845 0.02757 -2.98781 D20 -0.94609 -0.00004 -0.00709 0.04939 0.04247 -0.90362 D21 1.12827 0.00018 -0.01303 0.05545 0.04225 1.17052 D22 -3.11687 -0.00094 0.01981 -0.10712 -0.08731 3.07901 D23 0.04796 -0.00063 0.02750 -0.12567 -0.09817 -0.05021 D24 0.02604 0.00059 0.00256 -0.08385 -0.08129 -0.05525 D25 -3.09231 0.00090 0.01025 -0.10240 -0.09215 3.09872 D26 3.10979 0.00095 0.01440 -0.04359 -0.02940 3.08039 D27 -0.00986 0.00004 -0.00183 -0.00580 -0.00751 -0.01736 D28 -0.01461 0.00044 0.00086 -0.02824 -0.02751 -0.04212 D29 -3.13426 -0.00047 -0.01537 0.00954 -0.00561 -3.13987 D30 -3.10777 -0.00076 -0.01444 0.02548 0.01080 -3.09697 D31 0.01719 -0.00026 -0.00167 0.01065 0.00906 0.02625 D32 -3.08220 0.00016 0.00183 -0.00709 -0.00528 -3.08748 D33 0.03627 -0.00012 -0.00615 0.01165 0.00562 0.04188 D34 0.01749 0.00043 0.00975 -0.06001 -0.05016 -0.03267 D35 3.13596 0.00015 0.00178 -0.04127 -0.03927 3.09669 D36 3.10644 -0.00056 -0.00390 0.03353 0.02959 3.13603 D37 -0.05803 0.00039 0.01288 -0.00593 0.00707 -0.05097 D38 -0.01298 -0.00023 0.00322 0.01608 0.01933 0.00635 D39 3.10573 0.00073 0.02000 -0.02339 -0.00320 3.10254 D40 -3.11461 -0.00022 -0.00048 0.05398 0.05351 -3.06110 D41 0.04964 -0.00116 -0.01717 0.09296 0.07577 0.12541 Item Value Threshold Converged? Maximum Force 0.006892 0.002500 NO RMS Force 0.001391 0.001667 YES Maximum Displacement 0.683503 0.010000 NO RMS Displacement 0.165327 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.678954 0.000000 3 C 5.796383 2.495870 0.000000 4 C 5.037451 3.753832 3.032300 0.000000 5 C 1.506211 2.314287 4.293830 3.783012 0.000000 6 C 4.291453 1.388430 1.511364 2.515673 2.787205 7 C 3.842500 2.395678 2.583193 1.458177 2.450126 8 C 2.555833 2.724480 3.849898 2.482135 1.421542 9 N 2.429448 1.344601 3.765850 4.256458 1.329713 10 O 6.404928 3.341618 1.424044 3.206944 4.927953 11 O 2.851606 4.063794 4.987929 2.846220 2.374079 12 O 5.274276 4.773896 4.264347 1.234680 4.274314 13 H 1.095174 3.970647 6.201648 5.703828 2.141912 14 H 1.095885 4.034325 6.255914 5.687395 2.143893 15 H 1.090164 4.472273 6.330085 5.028028 2.162621 16 H 4.493224 1.087781 2.687552 4.654990 3.270210 17 H 6.156734 2.547103 1.099244 4.090091 4.703666 18 H 6.330075 3.289678 1.100146 2.936147 4.849306 19 H 5.995335 4.106798 2.647611 1.102434 4.645430 20 H 7.332792 4.097961 1.950700 4.001430 5.849370 21 H 3.841194 4.504761 4.919339 2.290029 3.199260 6 7 8 9 10 6 C 0.000000 7 C 1.416742 0.000000 8 C 2.430098 1.413718 0.000000 9 N 2.415540 2.798964 2.390882 0.000000 10 O 2.378712 3.090013 4.352748 4.511401 0.000000 11 O 3.673885 2.408472 1.340955 3.591012 5.361722 12 O 3.655190 2.380435 2.855553 5.034131 4.315641 13 H 4.737127 4.461434 3.287430 2.698526 6.991616 14 H 4.793432 4.468822 3.254663 2.755014 6.710569 15 H 4.824772 4.069448 2.663687 3.344895 6.874726 16 H 2.150339 3.392792 3.810956 2.064275 3.531861 17 H 2.130438 3.448981 4.556409 3.888345 2.100540 18 H 2.165660 2.874503 4.216663 4.477003 2.080800 19 H 2.731307 2.197909 3.460994 4.883752 2.695889 20 H 3.215368 4.007219 5.302438 5.339766 0.970825 21 H 3.812611 2.408645 1.900713 4.289360 5.158043 11 12 13 14 15 11 O 0.000000 12 O 2.609715 0.000000 13 H 3.645453 6.008650 0.000000 14 H 3.575294 5.939937 1.762998 0.000000 15 H 2.409529 5.006139 1.780368 1.778138 0.000000 16 H 5.149224 5.748100 4.646998 4.720824 5.387356 17 H 5.792875 5.324251 6.427659 6.555924 6.830528 18 H 5.207328 4.116293 6.677556 6.927464 6.755615 19 H 3.944719 2.008246 6.607329 6.621680 6.072521 20 H 6.306621 5.086422 7.877960 7.627744 7.829111 21 H 0.999696 1.720875 4.624921 4.526642 3.389911 16 17 18 19 20 16 H 0.000000 17 H 2.279908 0.000000 18 H 3.548547 1.765120 0.000000 19 H 4.831071 3.727048 2.312364 0.000000 20 H 4.094481 2.294522 2.363873 3.303483 0.000000 21 H 5.583294 5.847241 5.006246 3.369921 6.062586 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.298699 -0.745895 0.163645 2 6 0 -0.176630 -1.907596 -0.163834 3 6 0 -2.465558 -0.944126 -0.412636 4 6 0 -1.068564 1.738578 -0.197360 5 6 0 1.796459 -0.718598 0.057806 6 6 0 -0.969794 -0.773836 -0.278803 7 6 0 -0.327471 0.483325 -0.159948 8 6 0 1.075255 0.505647 0.014577 9 7 0 1.159638 -1.883545 -0.016315 10 8 0 -3.069998 -0.553096 0.816042 11 8 0 1.761804 1.655000 0.090740 12 8 0 -0.555139 2.849499 -0.034009 13 1 0 3.719182 -1.326208 -0.664508 14 1 0 3.599199 -1.243833 1.092473 15 1 0 3.724009 0.257766 0.148335 16 1 0 -0.630036 -2.895709 -0.200220 17 1 0 -2.673588 -1.994989 -0.659109 18 1 0 -2.859709 -0.339698 -1.243077 19 1 0 -2.155050 1.684963 -0.376342 20 1 0 -4.008672 -0.796848 0.771568 21 1 0 1.099486 2.403155 0.122217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970119 0.8345661 0.5286878 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.6178719066 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.671365239 A.U. after 16 cycles Convg = 0.3646D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005734408 RMS 0.001386775 Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 9.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.01017 0.01295 0.01514 0.01629 Eigenvalues --- 0.01712 0.01860 0.01908 0.02059 0.02126 Eigenvalues --- 0.02201 0.03212 0.04182 0.06151 0.06553 Eigenvalues --- 0.07311 0.07596 0.07620 0.11311 0.13955 Eigenvalues --- 0.15880 0.15996 0.16001 0.16004 0.16016 Eigenvalues --- 0.16419 0.17749 0.22153 0.22447 0.23337 Eigenvalues --- 0.24359 0.24963 0.24994 0.25254 0.27688 Eigenvalues --- 0.32869 0.34327 0.34484 0.34617 0.34660 Eigenvalues --- 0.34674 0.34978 0.36744 0.39622 0.41126 Eigenvalues --- 0.41658 0.43455 0.44311 0.46449 0.50188 Eigenvalues --- 0.51230 0.52141 0.53826 0.59438 0.66505 Eigenvalues --- 0.80215 0.963651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.832 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.47610 -0.47610 Cosine: 0.981 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.09720484 RMS(Int)= 0.05267115 Iteration 2 RMS(Cart)= 0.08808978 RMS(Int)= 0.00676152 Iteration 3 RMS(Cart)= 0.00903535 RMS(Int)= 0.00010719 Iteration 4 RMS(Cart)= 0.00007743 RMS(Int)= 0.00009657 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009657 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84633 0.00008 -0.00128 -0.00210 -0.00338 2.84295 R2 2.06958 -0.00001 -0.00038 -0.00044 -0.00082 2.06876 R3 2.07092 0.00019 -0.00001 0.00021 0.00020 2.07112 R4 2.06011 0.00052 0.00005 0.00137 0.00142 2.06153 R5 2.62375 -0.00058 -0.00013 -0.00044 -0.00056 2.62320 R6 2.54093 -0.00037 0.00190 0.00223 0.00413 2.54506 R7 2.05561 0.00049 -0.00163 -0.00201 -0.00364 2.05197 R8 2.85606 -0.00131 -0.00198 -0.00608 -0.00806 2.84800 R9 2.69105 0.00294 0.00010 0.00670 0.00680 2.69785 R10 2.07727 0.00006 -0.00107 -0.00151 -0.00257 2.07470 R11 2.07897 0.00134 0.00135 0.00512 0.00646 2.08544 R12 2.75555 0.00213 -0.00486 -0.00524 -0.01010 2.74546 R13 2.33321 -0.00042 0.00170 0.00192 0.00362 2.33683 R14 2.08330 -0.00048 -0.00240 -0.00536 -0.00776 2.07554 R15 2.68632 -0.00116 0.00187 0.00047 0.00231 2.68864 R16 2.51279 0.00054 -0.00061 0.00032 -0.00032 2.51248 R17 2.67725 -0.00148 -0.00028 -0.00316 -0.00342 2.67384 R18 2.67154 0.00028 -0.00270 -0.00725 -0.00994 2.66160 R19 2.53404 0.00018 -0.00483 -0.00709 -0.01191 2.52212 R20 1.83459 -0.00041 0.00020 -0.00046 -0.00027 1.83433 R21 1.88915 -0.00573 0.00161 -0.00532 -0.00371 1.88545 A1 1.91707 -0.00033 -0.00168 -0.00305 -0.00473 1.91234 A2 1.91907 0.00070 0.00139 0.00483 0.00622 1.92529 A3 1.95135 -0.00035 0.00100 0.00033 0.00133 1.95268 A4 1.87011 -0.00014 0.00115 0.00176 0.00291 1.87303 A5 1.90438 0.00030 -0.00075 -0.00081 -0.00156 1.90282 A6 1.89995 -0.00017 -0.00110 -0.00304 -0.00415 1.89580 A7 2.16785 -0.00045 -0.00139 -0.00436 -0.00575 2.16210 A8 2.09541 0.00011 0.00250 0.00484 0.00733 2.10274 A9 2.01989 0.00035 -0.00112 -0.00048 -0.00161 2.01828 A10 1.88886 0.00077 0.00065 0.00412 0.00469 1.89355 A11 1.89111 0.00039 0.00210 0.00761 0.00966 1.90077 A12 1.93854 -0.00142 -0.00194 -0.00939 -0.01136 1.92718 A13 1.95588 -0.00068 0.00375 0.00026 0.00393 1.95981 A14 1.92661 0.00040 -0.00508 -0.00639 -0.01151 1.91510 A15 1.86311 0.00048 0.00067 0.00375 0.00448 1.86759 A16 2.16496 -0.00134 0.00111 -0.01301 -0.01193 2.15303 A17 2.05238 -0.00111 0.00169 0.00073 0.00239 2.05477 A18 2.06583 0.00244 -0.00281 0.01237 0.00954 2.07537 A19 2.12204 -0.00176 0.00279 -0.00022 0.00255 2.12459 A20 2.05521 0.00076 -0.00038 0.00126 0.00087 2.05608 A21 2.10578 0.00101 -0.00242 -0.00078 -0.00327 2.10251 A22 2.07224 0.00559 0.00275 0.02432 0.02681 2.09905 A23 2.04727 0.00001 0.00032 0.00020 0.00032 2.04760 A24 2.16050 -0.00551 -0.00392 -0.02094 -0.02517 2.13532 A25 2.13093 -0.00077 -0.00465 -0.00282 -0.00750 2.12343 A26 2.08731 -0.00063 0.00473 -0.00304 0.00166 2.08898 A27 2.06488 0.00139 -0.00002 0.00583 0.00585 2.07072 A28 2.08696 -0.00173 0.00163 -0.00254 -0.00099 2.08597 A29 2.06767 0.00073 0.00093 0.00800 0.00885 2.07652 A30 2.12769 0.00106 -0.00279 -0.00440 -0.00727 2.12042 A31 2.09178 -0.00017 0.00148 0.00310 0.00455 2.09634 A32 1.87751 0.00088 -0.00045 0.00362 0.00317 1.88068 A33 1.87973 -0.00310 -0.00256 -0.00717 -0.00973 1.87000 D1 -2.16766 -0.00031 -0.00317 -0.01595 -0.01913 -2.18679 D2 0.95538 0.00037 -0.00384 0.00058 -0.00325 0.95213 D3 2.06166 -0.00036 -0.00439 -0.01916 -0.02356 2.03810 D4 -1.09848 0.00031 -0.00506 -0.00263 -0.00768 -1.10616 D5 -0.05088 -0.00039 -0.00461 -0.01885 -0.02347 -0.07435 D6 3.07216 0.00029 -0.00528 -0.00232 -0.00758 3.06457 D7 -3.12069 -0.00011 0.00622 -0.02183 -0.01602 -3.13672 D8 -0.06135 0.00079 -0.00889 0.02344 0.01457 -0.04678 D9 0.03116 -0.00005 0.00924 -0.02178 -0.01284 0.01832 D10 3.09051 0.00086 -0.00588 0.02349 0.01775 3.10826 D11 0.02702 -0.00021 0.00635 -0.00601 0.00026 0.02728 D12 -3.12444 -0.00027 0.00346 -0.00602 -0.00273 -3.12717 D13 1.86927 0.00131 0.12468 0.30702 0.43172 2.30099 D14 -1.18437 0.00002 0.14072 0.25736 0.39809 -0.78628 D15 -0.25528 0.00143 0.11856 0.29975 0.41827 0.16299 D16 2.97426 0.00014 0.13460 0.25009 0.38464 -2.92428 D17 -2.29641 0.00143 0.11758 0.29596 0.41357 -1.88283 D18 0.93314 0.00014 0.13362 0.24630 0.37995 1.31308 D19 -2.98781 -0.00101 0.00969 -0.02244 -0.01275 -3.00056 D20 -0.90362 -0.00044 0.01493 -0.01018 0.00479 -0.89883 D21 1.17052 -0.00001 0.01485 -0.00955 0.00526 1.17578 D22 3.07901 0.00063 -0.03069 0.00141 -0.02930 3.04970 D23 -0.05021 0.00086 -0.03451 0.00447 -0.03002 -0.08022 D24 -0.05525 0.00085 -0.02858 -0.01445 -0.04305 -0.09830 D25 3.09872 0.00109 -0.03239 -0.01140 -0.04377 3.05496 D26 3.08039 0.00149 -0.01034 0.03170 0.02142 3.10180 D27 -0.01736 -0.00006 -0.00264 0.00526 0.00256 -0.01481 D28 -0.04212 0.00080 -0.00967 0.01467 0.00507 -0.03705 D29 -3.13987 -0.00076 -0.00197 -0.01177 -0.01379 3.12953 D30 -3.09697 -0.00121 0.00380 -0.02990 -0.02607 -3.12304 D31 0.02625 -0.00057 0.00319 -0.01352 -0.01033 0.01592 D32 -3.08748 -0.00027 -0.00186 -0.01757 -0.01934 -3.10682 D33 0.04188 -0.00052 0.00197 -0.02064 -0.01866 0.02322 D34 -0.03267 0.00127 -0.01763 0.03259 0.01464 -0.01803 D35 3.09669 0.00102 -0.01380 0.02951 0.01532 3.11201 D36 3.13603 -0.00046 0.01040 0.00012 0.01044 -3.13672 D37 -0.05097 0.00114 0.00248 0.02782 0.03021 -0.02075 D38 0.00635 -0.00022 0.00680 0.00311 0.00984 0.01619 D39 3.10254 0.00138 -0.00112 0.03081 0.02962 3.13216 D40 -3.06110 -0.00072 0.01881 0.00677 0.02564 -3.03546 D41 0.12541 -0.00223 0.02664 -0.02038 0.00621 0.13162 Item Value Threshold Converged? Maximum Force 0.005734 0.002500 NO RMS Force 0.001387 0.001667 YES Maximum Displacement 0.761211 0.010000 NO RMS Displacement 0.184011 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.681838 0.000000 3 C 5.794788 2.511411 0.000000 4 C 5.030982 3.744420 2.984202 0.000000 5 C 1.504424 2.319084 4.292752 3.775499 0.000000 6 C 4.291062 1.388136 1.507099 2.504179 2.787775 7 C 3.837903 2.394113 2.560308 1.452833 2.445938 8 C 2.557138 2.727314 3.832060 2.474167 1.422766 9 N 2.428376 1.346786 3.775805 4.244729 1.329546 10 O 6.435296 3.536852 1.427641 2.770461 4.958456 11 O 2.862775 4.060905 4.951886 2.828052 2.375995 12 O 5.258456 4.761405 4.216848 1.236596 4.258343 13 H 1.094742 3.973773 6.209053 5.701876 2.136592 14 H 1.095990 4.037800 6.253477 5.674004 2.146895 15 H 1.090916 4.477482 6.324450 5.026631 2.162554 16 H 4.491515 1.085856 2.723272 4.646985 3.271264 17 H 6.181536 2.573920 1.097882 4.043796 4.722736 18 H 6.285482 3.160008 1.103567 3.164403 4.810968 19 H 5.983827 4.094604 2.594993 1.098327 4.633975 20 H 7.365986 4.277220 1.955906 3.618251 5.880554 21 H 3.847066 4.485815 4.858604 2.261975 3.192372 6 7 8 9 10 6 C 0.000000 7 C 1.414934 0.000000 8 C 2.428252 1.408458 0.000000 9 N 2.413515 2.792271 2.389585 0.000000 10 O 2.382096 2.890835 4.226373 4.671013 0.000000 11 O 3.662469 2.393518 1.334650 3.588700 5.130903 12 O 3.641881 2.369754 2.838289 5.016514 3.860606 13 H 4.743043 4.461791 3.291173 2.691931 7.034556 14 H 4.787037 4.458153 3.251887 2.762507 6.812115 15 H 4.827254 4.068549 2.667848 3.344945 6.829253 16 H 2.152915 3.392160 3.811812 2.063609 3.857905 17 H 2.132825 3.434553 4.552482 3.918556 2.105339 18 H 2.156322 2.980988 4.268332 4.362887 2.078370 19 H 2.718640 2.191345 3.449048 4.868927 2.159785 20 H 3.218873 3.838762 5.188481 5.492818 0.970684 21 H 3.784638 2.381559 1.887266 4.274243 4.814768 11 12 13 14 15 11 O 0.000000 12 O 2.579533 0.000000 13 H 3.664144 6.000890 0.000000 14 H 3.574999 5.913187 1.764629 0.000000 15 H 2.428094 4.994884 1.779638 1.776190 0.000000 16 H 5.144377 5.737085 4.643054 4.722497 5.387970 17 H 5.772777 5.271351 6.516107 6.525657 6.854472 18 H 5.296715 4.358773 6.586284 6.884481 6.754086 19 H 3.921205 2.012130 6.596073 6.608505 6.064920 20 H 6.089445 4.660139 7.931704 7.723381 7.788841 21 H 0.997735 1.684553 4.642718 4.515765 3.408553 16 17 18 19 20 16 H 0.000000 17 H 2.328242 0.000000 18 H 3.354688 1.769709 0.000000 19 H 4.822208 3.677491 2.599642 0.000000 20 H 4.410816 2.301551 2.363991 2.829495 0.000000 21 H 5.562326 5.791081 5.141943 3.337419 5.736949 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.370182 -0.440302 0.137780 2 6 0 0.030459 -1.973563 -0.088703 3 6 0 -2.355469 -1.218441 -0.299233 4 6 0 -1.239474 1.547300 -0.195820 5 6 0 1.874412 -0.573762 0.047482 6 6 0 -0.879704 -0.930901 -0.195387 7 6 0 -0.367477 0.386758 -0.136770 8 6 0 1.023307 0.565200 -0.003971 9 7 0 1.362123 -1.800178 0.013481 10 8 0 -3.045963 -0.383761 0.630652 11 8 0 1.568376 1.782441 0.046183 12 8 0 -0.837356 2.707956 -0.053177 13 1 0 3.838258 -1.001450 -0.677375 14 1 0 3.734126 -0.867699 1.079093 15 1 0 3.689535 0.601313 0.081664 16 1 0 -0.309901 -3.004670 -0.096140 17 1 0 -2.524386 -2.285870 -0.105819 18 1 0 -2.716389 -1.014702 -1.322017 19 1 0 -2.307890 1.374763 -0.383012 20 1 0 -3.974607 -0.665762 0.648663 21 1 0 0.818524 2.438493 0.099044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3657800 0.8372720 0.5332893 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.6218041257 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.670598957 A.U. after 15 cycles Convg = 0.4396D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011928671 RMS 0.003329063 Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.07D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00403 0.01017 0.01274 0.01482 0.01617 Eigenvalues --- 0.01663 0.01896 0.02012 0.02057 0.02160 Eigenvalues --- 0.02203 0.02740 0.04182 0.06195 0.06885 Eigenvalues --- 0.07308 0.07604 0.07639 0.11349 0.13937 Eigenvalues --- 0.15918 0.15995 0.16000 0.16006 0.16012 Eigenvalues --- 0.16317 0.17427 0.22054 0.22893 0.23419 Eigenvalues --- 0.24853 0.24995 0.25127 0.26370 0.30164 Eigenvalues --- 0.33171 0.34328 0.34485 0.34617 0.34660 Eigenvalues --- 0.34669 0.34937 0.37936 0.40838 0.41617 Eigenvalues --- 0.43106 0.43395 0.44317 0.47811 0.50806 Eigenvalues --- 0.51248 0.52260 0.53855 0.59636 0.66207 Eigenvalues --- 0.79878 0.963511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08349539 RMS(Int)= 0.00425117 Iteration 2 RMS(Cart)= 0.00499853 RMS(Int)= 0.00016017 Iteration 3 RMS(Cart)= 0.00001641 RMS(Int)= 0.00015988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84295 0.00099 0.00000 0.00206 0.00206 2.84501 R2 2.06876 0.00032 0.00000 0.00052 0.00052 2.06928 R3 2.07112 0.00009 0.00000 0.00040 0.00040 2.07152 R4 2.06153 0.00024 0.00000 0.00073 0.00073 2.06226 R5 2.62320 -0.00046 0.00000 -0.00042 -0.00041 2.62279 R6 2.54506 -0.00285 0.00000 -0.00474 -0.00476 2.54030 R7 2.05197 0.00194 0.00000 0.00338 0.00338 2.05535 R8 2.84800 0.00484 0.00000 0.00651 0.00651 2.85451 R9 2.69785 0.00177 0.00000 0.00376 0.00376 2.70161 R10 2.07470 0.00054 0.00000 0.00159 0.00159 2.07629 R11 2.08544 0.00002 0.00000 -0.00007 -0.00007 2.08536 R12 2.74546 0.01031 0.00000 0.01557 0.01557 2.76102 R13 2.33683 0.00084 0.00000 -0.00061 -0.00061 2.33622 R14 2.07554 -0.00206 0.00000 -0.00010 -0.00010 2.07544 R15 2.68864 -0.00225 0.00000 -0.00484 -0.00485 2.68378 R16 2.51248 -0.00171 0.00000 -0.00078 -0.00080 2.51167 R17 2.67384 0.00838 0.00000 0.00760 0.00762 2.68146 R18 2.66160 0.00666 0.00000 0.01014 0.01015 2.67175 R19 2.52212 0.00558 0.00000 0.00510 0.00510 2.52722 R20 1.83433 -0.00033 0.00000 -0.00066 -0.00066 1.83366 R21 1.88545 -0.00183 0.00000 -0.00522 -0.00522 1.88023 A1 1.91234 0.00071 0.00000 0.00166 0.00166 1.91400 A2 1.92529 -0.00003 0.00000 0.00081 0.00081 1.92610 A3 1.95268 -0.00078 0.00000 -0.00289 -0.00289 1.94979 A4 1.87303 -0.00041 0.00000 -0.00194 -0.00194 1.87108 A5 1.90282 0.00021 0.00000 0.00159 0.00159 1.90441 A6 1.89580 0.00031 0.00000 0.00081 0.00081 1.89660 A7 2.16210 0.00305 0.00000 0.00594 0.00582 2.16791 A8 2.10274 -0.00181 0.00000 -0.00525 -0.00525 2.09749 A9 2.01828 -0.00123 0.00000 -0.00051 -0.00050 2.01778 A10 1.89355 0.00998 0.00000 0.02099 0.02084 1.91439 A11 1.90077 -0.00251 0.00000 -0.01068 -0.01063 1.89014 A12 1.92718 -0.00264 0.00000 -0.00021 -0.00053 1.92665 A13 1.95981 -0.00669 0.00000 -0.02715 -0.02705 1.93276 A14 1.91510 0.00073 0.00000 0.01838 0.01818 1.93328 A15 1.86759 0.00082 0.00000 -0.00191 -0.00186 1.86573 A16 2.15303 -0.00162 0.00000 0.00006 0.00006 2.15310 A17 2.05477 0.00071 0.00000 -0.00343 -0.00343 2.05134 A18 2.07537 0.00090 0.00000 0.00335 0.00335 2.07871 A19 2.12459 -0.00274 0.00000 -0.00738 -0.00733 2.11726 A20 2.05608 0.00050 0.00000 0.00165 0.00171 2.05779 A21 2.10251 0.00224 0.00000 0.00575 0.00561 2.10812 A22 2.09905 -0.01014 0.00000 -0.01620 -0.01661 2.08244 A23 2.04760 -0.00171 0.00000 -0.00135 -0.00182 2.04577 A24 2.13532 0.01193 0.00000 0.02006 0.01965 2.15497 A25 2.12343 0.01052 0.00000 0.01790 0.01789 2.14132 A26 2.08898 -0.00745 0.00000 -0.01419 -0.01420 2.07478 A27 2.07072 -0.00305 0.00000 -0.00357 -0.00364 2.06709 A28 2.08597 -0.00016 0.00000 -0.00130 -0.00146 2.08451 A29 2.07652 -0.00348 0.00000 -0.00777 -0.00780 2.06872 A30 2.12042 0.00365 0.00000 0.00957 0.00954 2.12996 A31 2.09634 -0.00029 0.00000 -0.00327 -0.00346 2.09288 A32 1.88068 0.00089 0.00000 0.00316 0.00316 1.88384 A33 1.87000 -0.00036 0.00000 -0.01491 -0.01491 1.85508 D1 -2.18679 -0.00016 0.00000 -0.00308 -0.00306 -2.18985 D2 0.95213 -0.00013 0.00000 0.00509 0.00507 0.95720 D3 2.03810 -0.00008 0.00000 -0.00220 -0.00218 2.03592 D4 -1.10616 -0.00005 0.00000 0.00598 0.00595 -1.10021 D5 -0.07435 0.00007 0.00000 -0.00184 -0.00182 -0.07616 D6 3.06457 0.00010 0.00000 0.00634 0.00632 3.07089 D7 -3.13672 -0.00034 0.00000 -0.00540 -0.00477 -3.14149 D8 -0.04678 0.00165 0.00000 0.04878 0.04872 0.00194 D9 0.01832 -0.00115 0.00000 -0.02187 -0.02141 -0.00309 D10 3.10826 0.00084 0.00000 0.03232 0.03208 3.14034 D11 0.02728 -0.00054 0.00000 -0.02140 -0.02138 0.00590 D12 -3.12717 0.00023 0.00000 -0.00569 -0.00546 -3.13263 D13 2.30099 -0.00433 0.00000 -0.13034 -0.13040 2.17060 D14 -0.78628 -0.00596 0.00000 -0.18660 -0.18668 -0.97296 D15 0.16299 -0.00078 0.00000 -0.10357 -0.10353 0.05946 D16 -2.92428 -0.00242 0.00000 -0.15983 -0.15981 -3.08410 D17 -1.88283 0.00123 0.00000 -0.09478 -0.09473 -1.97756 D18 1.31308 -0.00040 0.00000 -0.15104 -0.15101 1.16207 D19 -3.00056 0.00109 0.00000 -0.00835 -0.00812 -3.00868 D20 -0.89883 0.00045 0.00000 -0.02468 -0.02465 -0.92348 D21 1.17578 -0.00228 0.00000 -0.03209 -0.03234 1.14344 D22 3.04970 0.00062 0.00000 0.03670 0.03676 3.08646 D23 -0.08022 -0.00051 0.00000 0.02296 0.02290 -0.05732 D24 -0.09830 0.00047 0.00000 0.03354 0.03359 -0.06471 D25 3.05496 -0.00067 0.00000 0.01979 0.01974 3.07470 D26 3.10180 0.00081 0.00000 0.03938 0.03924 3.14104 D27 -0.01481 0.00047 0.00000 0.01686 0.01696 0.00216 D28 -0.03705 0.00078 0.00000 0.03100 0.03088 -0.00617 D29 3.12953 0.00044 0.00000 0.00848 0.00860 3.13813 D30 -3.12304 -0.00063 0.00000 -0.02755 -0.02765 3.13249 D31 0.01592 -0.00060 0.00000 -0.01951 -0.01958 -0.00367 D32 -3.10682 -0.00259 0.00000 -0.04839 -0.04849 3.12787 D33 0.02322 -0.00149 0.00000 -0.03486 -0.03477 -0.01154 D34 -0.01803 -0.00127 0.00000 0.00583 0.00624 -0.01180 D35 3.11201 -0.00017 0.00000 0.01937 0.01996 3.13197 D36 -3.13672 0.00145 0.00000 0.01080 0.01092 -3.12580 D37 -0.02075 0.00169 0.00000 0.03364 0.03374 0.01299 D38 0.01619 0.00026 0.00000 -0.00267 -0.00249 0.01370 D39 3.13216 0.00050 0.00000 0.02016 0.02033 -3.13070 D40 -3.03546 -0.00205 0.00000 -0.04784 -0.04789 -3.08335 D41 0.13162 -0.00234 0.00000 -0.07065 -0.07060 0.06102 Item Value Threshold Converged? Maximum Force 0.011929 0.002500 NO RMS Force 0.003329 0.001667 NO Maximum Displacement 0.304806 0.010000 NO RMS Displacement 0.083617 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679677 0.000000 3 C 5.797612 2.502202 0.000000 4 C 5.026099 3.761929 3.041316 0.000000 5 C 1.505514 2.314222 4.294559 3.777378 0.000000 6 C 4.292314 1.387922 1.510541 2.527363 2.787471 7 C 3.838347 2.396059 2.580589 1.461071 2.447304 8 C 2.550642 2.726963 3.850139 2.475635 1.420197 9 N 2.430216 1.344269 3.769942 4.256888 1.329120 10 O 6.466402 3.500489 1.429629 3.024427 4.995699 11 O 2.843465 4.062710 4.984074 2.832630 2.370583 12 O 5.238010 4.772760 4.276230 1.236275 4.250195 13 H 1.095017 3.982968 6.227998 5.707020 2.138960 14 H 1.096203 4.028743 6.238240 5.665137 2.148596 15 H 1.091301 4.472874 6.329090 5.010744 2.161773 16 H 4.492307 1.087646 2.700660 4.667736 3.268874 17 H 6.159757 2.541396 1.098724 4.108781 4.703315 18 H 6.296987 3.186423 1.103527 3.110790 4.812786 19 H 5.984386 4.117836 2.663234 1.098275 4.639385 20 H 7.391926 4.240617 1.959535 3.847988 5.911878 21 H 3.826113 4.479880 4.886560 2.250602 3.180234 6 7 8 9 10 6 C 0.000000 7 C 1.418969 0.000000 8 C 2.433709 1.413829 0.000000 9 N 2.414841 2.796712 2.390783 0.000000 10 O 2.404276 3.019677 4.335951 4.655008 0.000000 11 O 3.674929 2.406955 1.337347 3.587584 5.286604 12 O 3.661575 2.376935 2.831926 5.019791 4.138386 13 H 4.763375 4.474624 3.287900 2.697790 7.078942 14 H 4.772348 4.449790 3.246109 2.763243 6.793708 15 H 4.825852 4.064105 2.656165 3.345254 6.889087 16 H 2.151035 3.394741 3.813418 2.062521 3.764533 17 H 2.128620 3.451674 4.559597 3.885244 2.088897 18 H 2.158930 2.944010 4.247224 4.385060 2.092957 19 H 2.744848 2.196468 3.452218 4.885788 2.448370 20 H 3.237810 3.950008 5.288180 5.472599 0.970334 21 H 3.786000 2.379799 1.877467 4.266806 5.007926 11 12 13 14 15 11 O 0.000000 12 O 2.572901 0.000000 13 H 3.643361 5.979193 0.000000 14 H 3.560194 5.899640 1.763759 0.000000 15 H 2.398730 4.960437 1.781185 1.777189 0.000000 16 H 5.147945 5.753189 4.653568 4.718050 5.386656 17 H 5.795203 5.341951 6.489352 6.503008 6.837156 18 H 5.274826 4.298875 6.631696 6.881788 6.752076 19 H 3.927581 2.013779 6.613978 6.598703 6.054513 20 H 6.237844 4.930233 7.965483 7.706020 7.843504 21 H 0.994976 1.670446 4.613918 4.506852 3.378209 16 17 18 19 20 16 H 0.000000 17 H 2.271205 0.000000 18 H 3.396145 1.769134 0.000000 19 H 4.849551 3.758713 2.545610 0.000000 20 H 4.315155 2.290821 2.370794 3.094115 0.000000 21 H 5.559120 5.819445 5.085171 3.326539 5.922905 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.330648 -0.611806 0.183770 2 6 0 -0.082199 -1.946144 -0.150953 3 6 0 -2.424055 -1.084839 -0.337711 4 6 0 -1.133404 1.665595 -0.200106 5 6 0 1.832605 -0.660912 0.042248 6 6 0 -0.937054 -0.854122 -0.206058 7 6 0 -0.348301 0.435046 -0.136133 8 6 0 1.056085 0.527385 -0.001655 9 7 0 1.253909 -1.854973 -0.034492 10 8 0 -3.109988 -0.426197 0.729774 11 8 0 1.684746 1.704700 0.083260 12 8 0 -0.640475 2.793378 -0.083909 13 1 0 3.796391 -1.177353 -0.630049 14 1 0 3.640464 -1.082153 1.124222 15 1 0 3.704488 0.413314 0.166161 16 1 0 -0.482039 -2.956470 -0.199373 17 1 0 -2.608961 -2.167527 -0.309570 18 1 0 -2.784065 -0.723270 -1.316196 19 1 0 -2.214355 1.569939 -0.369224 20 1 0 -4.043371 -0.688743 0.692191 21 1 0 0.973863 2.400816 0.089870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3266028 0.8301373 0.5278995 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5253511505 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.672528188 A.U. after 13 cycles Convg = 0.9546D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005122770 RMS 0.001397061 Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.30D-01 RLast= 3.88D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00421 0.01016 0.01255 0.01462 0.01611 Eigenvalues --- 0.01663 0.01898 0.02055 0.02109 0.02154 Eigenvalues --- 0.02200 0.02718 0.04212 0.06235 0.07066 Eigenvalues --- 0.07317 0.07592 0.07649 0.11475 0.14066 Eigenvalues --- 0.15892 0.15995 0.16001 0.16012 0.16048 Eigenvalues --- 0.16294 0.17855 0.22139 0.23006 0.23432 Eigenvalues --- 0.24810 0.25004 0.25083 0.25892 0.30240 Eigenvalues --- 0.33077 0.34322 0.34483 0.34617 0.34660 Eigenvalues --- 0.34678 0.34987 0.37936 0.40595 0.41629 Eigenvalues --- 0.42876 0.43548 0.44313 0.47105 0.50072 Eigenvalues --- 0.51230 0.52352 0.53952 0.65722 0.67853 Eigenvalues --- 0.79302 0.963841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.788 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96475 0.03525 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04910351 RMS(Int)= 0.00175987 Iteration 2 RMS(Cart)= 0.00172665 RMS(Int)= 0.00005881 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00005876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005876 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84501 0.00062 -0.00007 0.00110 0.00102 2.84603 R2 2.06928 0.00020 -0.00002 0.00047 0.00046 2.06974 R3 2.07152 -0.00008 -0.00001 -0.00033 -0.00034 2.07118 R4 2.06226 -0.00024 -0.00003 -0.00077 -0.00079 2.06147 R5 2.62279 -0.00084 0.00001 -0.00022 -0.00021 2.62258 R6 2.54030 -0.00019 0.00017 -0.00138 -0.00120 2.53910 R7 2.05535 0.00064 -0.00012 -0.00039 -0.00051 2.05484 R8 2.85451 -0.00137 -0.00023 -0.00314 -0.00337 2.85114 R9 2.70161 -0.00094 -0.00013 -0.00222 -0.00235 2.69926 R10 2.07629 0.00026 -0.00006 0.00103 0.00098 2.07727 R11 2.08536 -0.00027 0.00000 -0.00230 -0.00230 2.08307 R12 2.76102 0.00242 -0.00055 0.00496 0.00441 2.76544 R13 2.33622 -0.00141 0.00002 -0.00197 -0.00195 2.33427 R14 2.07544 0.00099 0.00000 -0.00135 -0.00135 2.07409 R15 2.68378 0.00121 0.00017 0.00160 0.00177 2.68556 R16 2.51167 -0.00019 0.00003 0.00123 0.00127 2.51294 R17 2.68146 -0.00204 -0.00027 -0.00318 -0.00346 2.67800 R18 2.67175 0.00327 -0.00036 0.00802 0.00766 2.67940 R19 2.52722 0.00378 -0.00018 0.00298 0.00280 2.53001 R20 1.83366 -0.00044 0.00002 -0.00047 -0.00044 1.83322 R21 1.88023 0.00047 0.00018 -0.00501 -0.00483 1.87540 A1 1.91400 0.00068 -0.00006 0.00478 0.00472 1.91873 A2 1.92610 -0.00058 -0.00003 -0.00429 -0.00432 1.92178 A3 1.94979 -0.00023 0.00010 -0.00031 -0.00021 1.94958 A4 1.87108 -0.00016 0.00007 -0.00110 -0.00103 1.87006 A5 1.90441 -0.00002 -0.00006 0.00014 0.00008 1.90449 A6 1.89660 0.00031 -0.00003 0.00075 0.00072 1.89732 A7 2.16791 -0.00017 -0.00021 -0.00185 -0.00208 2.16584 A8 2.09749 -0.00017 0.00018 -0.00129 -0.00111 2.09638 A9 2.01778 0.00034 0.00002 0.00316 0.00318 2.02095 A10 1.91439 -0.00212 -0.00073 -0.00727 -0.00803 1.90637 A11 1.89014 0.00060 0.00037 0.00541 0.00579 1.89594 A12 1.92665 -0.00001 0.00002 -0.00134 -0.00136 1.92528 A13 1.93276 0.00149 0.00095 0.00773 0.00869 1.94145 A14 1.93328 0.00005 -0.00064 -0.00622 -0.00689 1.92639 A15 1.86573 0.00008 0.00007 0.00226 0.00233 1.86805 A16 2.15310 0.00210 -0.00000 0.00763 0.00731 2.16041 A17 2.05134 -0.00167 0.00012 -0.00479 -0.00498 2.04635 A18 2.07871 -0.00042 -0.00012 -0.00246 -0.00289 2.07582 A19 2.11726 -0.00104 0.00026 -0.00192 -0.00166 2.11560 A20 2.05779 -0.00011 -0.00006 -0.00176 -0.00181 2.05597 A21 2.10812 0.00115 -0.00020 0.00368 0.00347 2.11160 A22 2.08244 0.00235 0.00059 0.00151 0.00210 2.08454 A23 2.04577 0.00147 0.00006 0.00408 0.00410 2.04987 A24 2.15497 -0.00383 -0.00069 -0.00562 -0.00630 2.14867 A25 2.14132 -0.00493 -0.00063 -0.01083 -0.01144 2.12987 A26 2.07478 0.00512 0.00050 0.01117 0.01169 2.08647 A27 2.06709 -0.00019 0.00013 -0.00033 -0.00025 2.06684 A28 2.08451 -0.00187 0.00005 -0.00505 -0.00503 2.07948 A29 2.06872 -0.00180 0.00027 -0.00479 -0.00450 2.06422 A30 2.12996 0.00367 -0.00034 0.00983 0.00951 2.13947 A31 2.09288 -0.00039 0.00012 -0.00031 -0.00019 2.09269 A32 1.88384 -0.00093 -0.00011 -0.00727 -0.00739 1.87645 A33 1.85508 0.00418 0.00053 0.02586 0.02638 1.88147 D1 -2.18985 -0.00022 0.00011 -0.00510 -0.00500 -2.19485 D2 0.95720 -0.00020 -0.00018 -0.00461 -0.00480 0.95240 D3 2.03592 -0.00009 0.00008 -0.00409 -0.00401 2.03192 D4 -1.10021 -0.00007 -0.00021 -0.00360 -0.00381 -1.10402 D5 -0.07616 0.00006 0.00006 -0.00188 -0.00181 -0.07798 D6 3.07089 0.00008 -0.00022 -0.00139 -0.00162 3.06928 D7 -3.14149 -0.00060 0.00017 -0.02815 -0.02804 3.11366 D8 0.00194 -0.00039 -0.00172 -0.01298 -0.01468 -0.01274 D9 -0.00309 -0.00039 0.00075 -0.01958 -0.01889 -0.02198 D10 3.14034 -0.00018 -0.00113 -0.00441 -0.00553 3.13481 D11 0.00590 0.00017 0.00075 0.00141 0.00213 0.00803 D12 -3.13263 -0.00002 0.00019 -0.00680 -0.00666 -3.13929 D13 2.17060 0.00088 0.00460 -0.08359 -0.07902 2.09158 D14 -0.97296 0.00066 0.00658 -0.09974 -0.09316 -1.06611 D15 0.05946 -0.00003 0.00365 -0.09198 -0.08835 -0.02889 D16 -3.08410 -0.00025 0.00563 -0.10814 -0.10248 3.09660 D17 -1.97756 -0.00048 0.00334 -0.09710 -0.09377 -2.07133 D18 1.16207 -0.00070 0.00532 -0.11326 -0.10791 1.05416 D19 -3.00868 -0.00101 0.00029 -0.04854 -0.04823 -3.05690 D20 -0.92348 -0.00069 0.00087 -0.04164 -0.04077 -0.96425 D21 1.14344 0.00039 0.00114 -0.03787 -0.03676 1.10668 D22 3.08646 0.00014 -0.00130 0.02613 0.02483 3.11129 D23 -0.05732 0.00010 -0.00081 0.02925 0.02846 -0.02887 D24 -0.06471 0.00119 -0.00118 0.07323 0.07204 0.00733 D25 3.07470 0.00115 -0.00070 0.07636 0.07566 -3.13283 D26 3.14104 -0.00005 -0.00138 0.00671 0.00534 -3.13680 D27 0.00216 0.00006 -0.00060 0.01014 0.00953 0.01168 D28 -0.00617 -0.00007 -0.00109 0.00619 0.00512 -0.00105 D29 3.13813 0.00003 -0.00030 0.00962 0.00931 -3.13575 D30 3.13249 0.00005 0.00097 0.00172 0.00268 3.13517 D31 -0.00367 0.00008 0.00069 0.00222 0.00289 -0.00078 D32 3.12787 0.00032 0.00171 0.02362 0.02533 -3.12998 D33 -0.01154 0.00035 0.00123 0.02049 0.02173 0.01019 D34 -0.01180 0.00053 -0.00022 0.03946 0.03920 0.02741 D35 3.13197 0.00057 -0.00070 0.03634 0.03561 -3.11561 D36 -3.12580 -0.00011 -0.00038 -0.02064 -0.02103 3.13636 D37 0.01299 -0.00023 -0.00119 -0.02421 -0.02542 -0.01244 D38 0.01370 -0.00015 0.00009 -0.01766 -0.01755 -0.00385 D39 -3.13070 -0.00027 -0.00072 -0.02123 -0.02195 3.13054 D40 -3.08335 -0.00130 0.00169 -0.06301 -0.06133 3.13851 D41 0.06102 -0.00119 0.00249 -0.05946 -0.05697 0.00406 Item Value Threshold Converged? Maximum Force 0.005123 0.002500 NO RMS Force 0.001397 0.001667 YES Maximum Displacement 0.211366 0.010000 NO RMS Displacement 0.049078 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679096 0.000000 3 C 5.793533 2.502076 0.000000 4 C 5.040359 3.760005 3.017768 0.000000 5 C 1.506056 2.314121 4.289924 3.786808 0.000000 6 C 4.289854 1.387811 1.508756 2.519881 2.784506 7 C 3.840229 2.397384 2.573032 1.463407 2.448003 8 C 2.550741 2.731776 3.847942 2.489644 1.421136 9 N 2.429928 1.343632 3.767774 4.261024 1.329790 10 O 6.462909 3.461767 1.428385 3.058829 4.990211 11 O 2.837910 4.068577 4.987348 2.864201 2.369483 12 O 5.271987 4.779515 4.252286 1.235241 4.275141 13 H 1.095258 3.984408 6.221914 5.729958 2.143039 14 H 1.096022 4.025213 6.237348 5.668073 2.145819 15 H 1.090881 4.472540 6.324015 5.029644 2.161781 16 H 4.493318 1.087376 2.700876 4.660931 3.270087 17 H 6.163850 2.547612 1.099241 4.089412 4.706644 18 H 6.281157 3.217329 1.102311 3.015212 4.797687 19 H 5.991264 4.102477 2.624058 1.097560 4.640454 20 H 7.392734 4.218546 1.953285 3.842849 5.909587 21 H 3.822667 4.511082 4.920787 2.312259 3.191461 6 7 8 9 10 6 C 0.000000 7 C 1.417139 0.000000 8 C 2.435438 1.417880 0.000000 9 N 2.412853 2.798010 2.394535 0.000000 10 O 2.394995 3.043052 4.359217 4.625853 0.000000 11 O 3.681406 2.418129 1.338826 3.589609 5.336462 12 O 3.658433 2.382781 2.857117 5.037052 4.181594 13 H 4.763371 4.482284 3.292905 2.699600 7.071866 14 H 4.767263 4.445449 3.242047 2.760190 6.778141 15 H 4.823642 4.066696 2.655058 3.344891 6.900500 16 H 2.150039 3.394501 3.818094 2.063769 3.702635 17 H 2.131726 3.449998 4.564765 3.890598 2.094306 18 H 2.155459 2.893136 4.206828 4.400405 2.086074 19 H 2.726924 2.194750 3.461722 4.878123 2.442696 20 H 3.229175 3.955099 5.300785 5.457277 0.970099 21 H 3.821959 2.418690 1.894649 4.287330 5.116373 11 12 13 14 15 11 O 0.000000 12 O 2.623072 0.000000 13 H 3.639758 6.019899 0.000000 14 H 3.553562 5.924559 1.763140 0.000000 15 H 2.390675 5.000694 1.781089 1.777157 0.000000 16 H 5.153594 5.754570 4.655119 4.718065 5.387367 17 H 5.804260 5.324170 6.476705 6.526243 6.838822 18 H 5.222014 4.188064 6.628515 6.870701 6.720345 19 H 3.958490 2.010564 6.637839 6.583408 6.069697 20 H 6.270184 4.930722 7.960214 7.705130 7.852439 21 H 0.992419 1.742906 4.603288 4.512712 3.362883 16 17 18 19 20 16 H 0.000000 17 H 2.277550 0.000000 18 H 3.454195 1.770095 0.000000 19 H 4.826406 3.718871 2.458524 0.000000 20 H 4.278202 2.304987 2.344128 3.043931 0.000000 21 H 5.590648 5.858832 5.037765 3.389977 6.004120 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.329076 -0.632066 0.182031 2 6 0 -0.094608 -1.938892 -0.144073 3 6 0 -2.422419 -1.050913 -0.374660 4 6 0 -1.139536 1.672907 -0.169853 5 6 0 1.829814 -0.667460 0.043587 6 6 0 -0.938086 -0.838631 -0.207212 7 6 0 -0.343829 0.445449 -0.127961 8 6 0 1.065973 0.530049 -0.002717 9 7 0 1.241507 -1.857914 -0.027507 10 8 0 -3.107749 -0.483423 0.742731 11 8 0 1.714787 1.699119 0.066359 12 8 0 -0.658948 2.806648 -0.072454 13 1 0 3.792425 -1.208064 -0.626131 14 1 0 3.631455 -1.099233 1.126269 15 1 0 3.712387 0.388978 0.158299 16 1 0 -0.505051 -2.944571 -0.194406 17 1 0 -2.616020 -2.130033 -0.454347 18 1 0 -2.771353 -0.590114 -1.313275 19 1 0 -2.227976 1.563373 -0.258961 20 1 0 -4.048562 -0.700731 0.649233 21 1 0 1.039120 2.424395 0.017932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3220113 0.8274935 0.5264526 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.7100866088 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.672787582 A.U. after 13 cycles Convg = 0.8978D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004342914 RMS 0.001106365 Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.35D-01 RLast= 2.96D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00333 0.00764 0.01032 0.01507 0.01574 Eigenvalues --- 0.01673 0.01890 0.02019 0.02064 0.02188 Eigenvalues --- 0.02210 0.02865 0.04933 0.06901 0.07304 Eigenvalues --- 0.07592 0.07607 0.08256 0.11411 0.14064 Eigenvalues --- 0.15808 0.15987 0.16001 0.16013 0.16051 Eigenvalues --- 0.16223 0.19772 0.22360 0.23259 0.23618 Eigenvalues --- 0.24686 0.25005 0.25219 0.25718 0.28787 Eigenvalues --- 0.33060 0.34256 0.34484 0.34617 0.34661 Eigenvalues --- 0.34684 0.35054 0.37841 0.40961 0.41610 Eigenvalues --- 0.42656 0.43622 0.44264 0.47010 0.51179 Eigenvalues --- 0.51579 0.52608 0.53985 0.67001 0.69687 Eigenvalues --- 0.79798 0.965721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.80245 0.31252 0.06563 -0.18061 Cosine: 0.847 > 0.710 Length: 1.061 GDIIS step was calculated using 4 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02887013 RMS(Int)= 0.00047860 Iteration 2 RMS(Cart)= 0.00060731 RMS(Int)= 0.00006992 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00006992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84603 0.00046 -0.00058 0.00188 0.00130 2.84734 R2 2.06974 -0.00001 -0.00018 0.00027 0.00009 2.06983 R3 2.07118 0.00009 0.00015 0.00002 0.00017 2.07135 R4 2.06147 -0.00002 0.00050 -0.00054 -0.00005 2.06142 R5 2.62258 -0.00008 -0.00011 -0.00018 -0.00026 2.62232 R6 2.53910 0.00049 0.00044 -0.00034 0.00008 2.53918 R7 2.05484 0.00080 -0.00017 0.00135 0.00118 2.05602 R8 2.85114 0.00000 -0.00004 -0.00175 -0.00179 2.84934 R9 2.69926 0.00089 0.00212 0.00012 0.00224 2.70150 R10 2.07727 -0.00002 -0.00048 0.00058 0.00011 2.07737 R11 2.08307 0.00022 0.00161 -0.00098 0.00063 2.08370 R12 2.76544 0.00002 -0.00091 0.00427 0.00336 2.76880 R13 2.33427 -0.00131 0.00097 -0.00230 -0.00133 2.33294 R14 2.07409 0.00177 -0.00115 0.00175 0.00060 2.07469 R15 2.68556 -0.00030 -0.00049 0.00030 -0.00022 2.68534 R16 2.51294 -0.00018 -0.00040 0.00027 -0.00016 2.51277 R17 2.67800 -0.00110 0.00094 -0.00395 -0.00297 2.67504 R18 2.67940 -0.00434 -0.00214 -0.00312 -0.00525 2.67415 R19 2.53001 0.00132 -0.00212 0.00295 0.00083 2.53084 R20 1.83322 0.00019 -0.00004 -0.00018 -0.00021 1.83301 R21 1.87540 -0.00047 -0.00031 -0.00360 -0.00391 1.87149 A1 1.91873 0.00000 -0.00160 0.00289 0.00129 1.92002 A2 1.92178 -0.00011 0.00207 -0.00334 -0.00127 1.92051 A3 1.94958 -0.00005 -0.00005 0.00001 -0.00004 1.94954 A4 1.87006 -0.00004 0.00051 -0.00126 -0.00075 1.86930 A5 1.90449 0.00011 -0.00011 0.00083 0.00071 1.90520 A6 1.89732 0.00010 -0.00080 0.00083 0.00004 1.89736 A7 2.16584 -0.00000 0.00004 -0.00017 -0.00008 2.16576 A8 2.09638 -0.00004 0.00094 -0.00146 -0.00053 2.09585 A9 2.02095 0.00004 -0.00098 0.00160 0.00061 2.02156 A10 1.90637 -0.00020 0.00483 -0.00432 0.00051 1.90688 A11 1.89594 0.00001 -0.00062 0.00282 0.00220 1.89814 A12 1.92528 -0.00057 -0.00184 -0.00466 -0.00648 1.91881 A13 1.94145 0.00017 -0.00412 0.00556 0.00143 1.94288 A14 1.92639 0.00045 0.00137 -0.00161 -0.00022 1.92617 A15 1.86805 0.00014 0.00013 0.00236 0.00249 1.87055 A16 2.16041 -0.00243 -0.00359 -0.00275 -0.00631 2.15410 A17 2.04635 0.00027 0.00102 -0.00344 -0.00239 2.04396 A18 2.07582 0.00224 0.00268 0.00650 0.00920 2.08502 A19 2.11560 -0.00006 -0.00005 -0.00106 -0.00113 2.11448 A20 2.05597 0.00054 0.00071 0.00045 0.00116 2.05713 A21 2.11160 -0.00048 -0.00063 0.00060 -0.00008 2.11152 A22 2.08454 0.00243 0.00252 0.00579 0.00799 2.09253 A23 2.04987 -0.00073 -0.00096 0.00030 -0.00083 2.04905 A24 2.14867 -0.00171 -0.00104 -0.00619 -0.00752 2.14115 A25 2.12987 0.00215 0.00296 0.00053 0.00344 2.13331 A26 2.08647 -0.00321 -0.00364 -0.00196 -0.00565 2.08082 A27 2.06684 0.00106 0.00069 0.00143 0.00219 2.06903 A28 2.07948 0.00071 0.00065 -0.00089 -0.00028 2.07920 A29 2.06422 0.00286 0.00159 0.00473 0.00625 2.07047 A30 2.13947 -0.00357 -0.00209 -0.00380 -0.00596 2.13350 A31 2.09269 -0.00056 0.00046 -0.00135 -0.00091 2.09178 A32 1.87645 0.00066 0.00239 -0.00243 -0.00004 1.87641 A33 1.88147 -0.00353 -0.00868 -0.00253 -0.01122 1.87025 D1 -2.19485 -0.00022 -0.00282 -0.01252 -0.01534 -2.21019 D2 0.95240 -0.00008 0.00094 -0.00978 -0.00884 0.94357 D3 2.03192 -0.00010 -0.00371 -0.01071 -0.01443 2.01749 D4 -1.10402 0.00004 0.00005 -0.00798 -0.00793 -1.11194 D5 -0.07798 -0.00012 -0.00409 -0.00949 -0.01358 -0.09155 D6 3.06928 0.00002 -0.00032 -0.00675 -0.00708 3.06220 D7 3.11366 -0.00005 0.00210 -0.01596 -0.01411 3.09955 D8 -0.01274 0.00004 0.01113 -0.00859 0.00255 -0.01018 D9 -0.02198 -0.00005 -0.00105 -0.01214 -0.01336 -0.03534 D10 3.13481 0.00004 0.00799 -0.00476 0.00330 3.13811 D11 0.00803 0.00006 -0.00283 0.00306 0.00019 0.00822 D12 -3.13929 0.00006 0.00019 -0.00063 -0.00053 -3.13982 D13 2.09158 0.00023 0.07859 -0.02959 0.04901 2.14059 D14 -1.06611 0.00015 0.06884 -0.03734 0.03151 -1.03460 D15 -0.02889 0.00014 0.08109 -0.03549 0.04559 0.01671 D16 3.09660 0.00006 0.07134 -0.04324 0.02809 3.12469 D17 -2.07133 0.00030 0.08233 -0.03736 0.04497 -2.02636 D18 1.05416 0.00022 0.07258 -0.04510 0.02747 1.08163 D19 -3.05690 -0.00049 0.00629 -0.04865 -0.04237 -3.09927 D20 -0.96425 -0.00050 0.00608 -0.04447 -0.03840 -1.00264 D21 1.10668 0.00006 0.00449 -0.03903 -0.03452 1.07216 D22 3.11129 0.00224 -0.00597 0.06710 0.06111 -3.11079 D23 -0.02887 0.00216 -0.00841 0.06156 0.05317 0.02430 D24 0.00733 -0.00024 -0.01814 0.05716 0.03899 0.04632 D25 -3.13283 -0.00033 -0.02058 0.05162 0.03106 -3.10177 D26 -3.13680 -0.00003 0.00732 -0.00183 0.00552 -3.13128 D27 0.01168 -0.00052 0.00053 -0.00777 -0.00727 0.00441 D28 -0.00105 -0.00017 0.00345 -0.00465 -0.00118 -0.00223 D29 -3.13575 -0.00066 -0.00334 -0.01060 -0.01398 3.13346 D30 3.13517 -0.00013 -0.00842 0.00103 -0.00739 3.12777 D31 -0.00078 0.00001 -0.00469 0.00377 -0.00090 -0.00168 D32 -3.12998 -0.00027 -0.01407 0.00171 -0.01234 3.14086 D33 0.01019 -0.00018 -0.01166 0.00719 -0.00446 0.00572 D34 0.02741 -0.00022 -0.00438 0.00926 0.00467 0.03208 D35 -3.11561 -0.00013 -0.00197 0.01474 0.01255 -3.10305 D36 3.13636 0.00034 0.00729 0.00431 0.01152 -3.13531 D37 -0.01244 0.00087 0.01436 0.01056 0.02485 0.01241 D38 -0.00385 0.00025 0.00496 -0.00103 0.00387 0.00003 D39 3.13054 0.00079 0.01202 0.00522 0.01720 -3.13544 D40 3.13851 0.00121 0.01124 -0.02121 -0.00993 3.12858 D41 0.00406 0.00068 0.00426 -0.02739 -0.02317 -0.01911 Item Value Threshold Converged? Maximum Force 0.004343 0.002500 NO RMS Force 0.001106 0.001667 YES Maximum Displacement 0.135126 0.010000 NO RMS Displacement 0.028856 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679908 0.000000 3 C 5.792727 2.506930 0.000000 4 C 5.035092 3.761459 3.011497 0.000000 5 C 1.506746 2.313477 4.288076 3.783490 0.000000 6 C 4.289365 1.387672 1.507807 2.522476 2.783294 7 C 3.837516 2.395318 2.565571 1.465188 2.445306 8 C 2.550438 2.730488 3.840985 2.484699 1.421021 9 N 2.431302 1.343676 3.770789 4.260648 1.329703 10 O 6.469340 3.486260 1.429573 3.017511 4.996007 11 O 2.844427 4.068087 4.974756 2.848650 2.374164 12 O 5.254567 4.774748 4.244951 1.234539 4.261849 13 H 1.095307 3.986668 6.225301 5.730679 2.144613 14 H 1.096111 4.025632 6.236032 5.658072 2.145572 15 H 1.090856 4.472569 6.319963 5.022210 2.162341 16 H 4.495638 1.088000 2.709595 4.663418 3.270475 17 H 6.172432 2.558067 1.099297 4.085071 4.712665 18 H 6.262967 3.201862 1.102647 3.024342 4.779544 19 H 5.986775 4.104781 2.618607 1.097879 4.637610 20 H 7.402056 4.251284 1.954227 3.784875 5.917147 21 H 3.825329 4.496410 4.889958 2.282411 3.187187 6 7 8 9 10 6 C 0.000000 7 C 1.415568 0.000000 8 C 2.433287 1.415100 0.000000 9 N 2.412718 2.795986 2.394306 0.000000 10 O 2.395602 3.020806 4.344819 4.647699 0.000000 11 O 3.676999 2.412101 1.339265 3.592856 5.303425 12 O 3.656876 2.379791 2.843501 5.027987 4.157188 13 H 4.767686 4.485541 3.298258 2.699262 7.082376 14 H 4.762889 4.437112 3.236051 2.763856 6.789779 15 H 4.822331 4.063730 2.654858 3.345656 6.897541 16 H 2.150108 3.392900 3.817482 2.064702 3.740858 17 H 2.132562 3.446296 4.564241 3.901352 2.096382 18 H 2.150181 2.888957 4.193944 4.381358 2.087205 19 H 2.729801 2.195042 3.456639 4.878586 2.373504 20 H 3.230422 3.926657 5.281439 5.486830 0.969987 21 H 3.802386 2.399552 1.885989 4.279009 5.058205 11 12 13 14 15 11 O 0.000000 12 O 2.594888 0.000000 13 H 3.656791 6.000253 0.000000 14 H 3.548375 5.911597 1.762759 0.000000 15 H 2.398654 4.979565 1.781560 1.777232 0.000000 16 H 5.153935 5.751684 4.657369 4.721865 5.388758 17 H 5.799429 5.318289 6.493080 6.531138 6.844281 18 H 5.209411 4.183149 6.610565 6.853701 6.701372 19 H 3.942829 2.015624 6.643434 6.569912 6.063125 20 H 6.227877 4.883750 7.974012 7.724728 7.847922 21 H 0.990350 1.705732 4.614458 4.506283 3.371035 16 17 18 19 20 16 H 0.000000 17 H 2.292387 0.000000 18 H 3.438163 1.772042 0.000000 19 H 4.830006 3.712668 2.492485 0.000000 20 H 4.332214 2.320340 2.332608 2.955855 0.000000 21 H 5.576026 5.834319 5.012372 3.359821 5.931543 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.336283 -0.600026 0.172327 2 6 0 -0.073593 -1.947690 -0.141155 3 6 0 -2.412203 -1.072452 -0.363769 4 6 0 -1.153539 1.655380 -0.154456 5 6 0 1.836620 -0.654827 0.037088 6 6 0 -0.930003 -0.856917 -0.190247 7 6 0 -0.349039 0.431558 -0.111855 8 6 0 1.057665 0.533203 0.003724 9 7 0 1.262539 -1.851991 -0.035985 10 8 0 -3.107708 -0.467425 0.728886 11 8 0 1.683992 1.713832 0.090102 12 8 0 -0.667951 2.789871 -0.119534 13 1 0 3.806440 -1.174906 -0.632758 14 1 0 3.645028 -1.058746 1.118748 15 1 0 3.706666 0.425617 0.143340 16 1 0 -0.473690 -2.958042 -0.194586 17 1 0 -2.608824 -2.152876 -0.413562 18 1 0 -2.746226 -0.636323 -1.319828 19 1 0 -2.243697 1.535944 -0.205735 20 1 0 -4.052467 -0.653958 0.612653 21 1 0 0.989194 2.417636 0.038053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3291012 0.8289463 0.5275513 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.4878596950 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673026815 A.U. after 12 cycles Convg = 0.9807D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002331274 RMS 0.000439751 Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.72D-01 RLast= 1.64D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00330 0.00756 0.01064 0.01528 0.01661 Eigenvalues --- 0.01718 0.01924 0.02017 0.02084 0.02181 Eigenvalues --- 0.02218 0.02989 0.05091 0.07093 0.07298 Eigenvalues --- 0.07587 0.07691 0.08296 0.11381 0.14046 Eigenvalues --- 0.15713 0.16000 0.16006 0.16025 0.16068 Eigenvalues --- 0.16208 0.19700 0.22411 0.23254 0.23495 Eigenvalues --- 0.24563 0.24998 0.25212 0.25784 0.29990 Eigenvalues --- 0.33669 0.34216 0.34487 0.34620 0.34662 Eigenvalues --- 0.34687 0.35052 0.37816 0.41277 0.41542 Eigenvalues --- 0.43470 0.44193 0.44574 0.47519 0.50773 Eigenvalues --- 0.51417 0.52425 0.54018 0.67195 0.69303 Eigenvalues --- 0.80224 0.968581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.478 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.45251 0.20207 0.19011 0.06421 -0.18531 DIIS coeff's: 0.19010 0.08631 Cosine: 0.519 > 0.500 Length: 3.249 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05469064 RMS(Int)= 0.00208536 Iteration 2 RMS(Cart)= 0.00260979 RMS(Int)= 0.00003057 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00003046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84734 0.00002 -0.00001 0.00040 0.00039 2.84773 R2 2.06983 -0.00007 0.00010 -0.00011 -0.00001 2.06982 R3 2.07135 0.00008 -0.00002 0.00013 0.00011 2.07146 R4 2.06142 0.00003 0.00009 -0.00020 -0.00011 2.06131 R5 2.62232 -0.00035 0.00042 -0.00045 -0.00002 2.62230 R6 2.53918 0.00025 -0.00107 0.00049 -0.00058 2.53860 R7 2.05602 0.00044 0.00074 0.00044 0.00118 2.05720 R8 2.84934 0.00084 0.00338 0.00042 0.00381 2.85315 R9 2.70150 0.00024 -0.00146 0.00014 -0.00132 2.70018 R10 2.07737 -0.00006 0.00055 -0.00014 0.00041 2.07778 R11 2.08370 -0.00001 -0.00121 -0.00015 -0.00135 2.08235 R12 2.76880 0.00063 -0.00031 0.00143 0.00113 2.76993 R13 2.33294 0.00015 -0.00032 -0.00015 -0.00047 2.33247 R14 2.07469 0.00111 0.00288 0.00057 0.00345 2.07814 R15 2.68534 -0.00012 -0.00174 0.00045 -0.00130 2.68404 R16 2.51277 -0.00056 0.00041 -0.00064 -0.00025 2.51252 R17 2.67504 0.00133 0.00191 0.00087 0.00280 2.67784 R18 2.67415 0.00022 0.00239 -0.00072 0.00167 2.67582 R19 2.53084 0.00130 0.00291 0.00045 0.00336 2.53420 R20 1.83301 0.00037 0.00020 0.00034 0.00054 1.83355 R21 1.87149 0.00233 0.00306 0.00058 0.00363 1.87512 A1 1.92002 -0.00013 -0.00082 0.00020 -0.00062 1.91939 A2 1.92051 0.00005 0.00051 -0.00065 -0.00014 1.92037 A3 1.94954 -0.00015 -0.00051 -0.00018 -0.00069 1.94884 A4 1.86930 0.00002 -0.00018 -0.00018 -0.00036 1.86894 A5 1.90520 0.00017 0.00014 0.00066 0.00080 1.90600 A6 1.89736 0.00005 0.00090 0.00016 0.00106 1.89842 A7 2.16576 0.00032 0.00149 0.00051 0.00201 2.16777 A8 2.09585 -0.00012 -0.00137 -0.00030 -0.00168 2.09417 A9 2.02156 -0.00020 -0.00012 -0.00019 -0.00032 2.02125 A10 1.90688 0.00064 -0.00178 0.00182 0.00007 1.90695 A11 1.89814 -0.00019 -0.00417 -0.00043 -0.00457 1.89357 A12 1.91881 -0.00019 0.00649 -0.00142 0.00506 1.92387 A13 1.94288 -0.00057 -0.00324 -0.00116 -0.00435 1.93853 A14 1.92617 0.00030 0.00529 0.00097 0.00626 1.93242 A15 1.87055 -0.00001 -0.00272 0.00013 -0.00260 1.86795 A16 2.15410 0.00046 0.00190 0.00121 0.00315 2.15724 A17 2.04396 -0.00029 0.00122 -0.00131 -0.00005 2.04391 A18 2.08502 -0.00017 -0.00319 0.00007 -0.00308 2.08195 A19 2.11448 -0.00030 -0.00054 -0.00013 -0.00067 2.11380 A20 2.05713 0.00017 -0.00001 0.00044 0.00043 2.05755 A21 2.11152 0.00014 0.00059 -0.00027 0.00030 2.11182 A22 2.09253 -0.00047 -0.00686 -0.00019 -0.00721 2.08532 A23 2.04905 -0.00022 -0.00078 -0.00003 -0.00091 2.04813 A24 2.14115 0.00070 0.00824 0.00037 0.00846 2.14960 A25 2.13331 -0.00000 0.00299 0.00008 0.00308 2.13640 A26 2.08082 0.00045 -0.00197 0.00068 -0.00127 2.07955 A27 2.06903 -0.00045 -0.00109 -0.00078 -0.00180 2.06724 A28 2.07920 0.00027 0.00053 0.00092 0.00141 2.08061 A29 2.07047 -0.00091 -0.00286 -0.00018 -0.00308 2.06739 A30 2.13350 0.00065 0.00242 -0.00071 0.00168 2.13518 A31 2.09178 -0.00005 -0.00063 -0.00035 -0.00099 2.09079 A32 1.87641 0.00059 0.00224 0.00039 0.00263 1.87905 A33 1.87025 -0.00022 0.00151 -0.00368 -0.00217 1.86807 D1 -2.21019 -0.00001 0.01445 -0.00703 0.00743 -2.20276 D2 0.94357 -0.00021 0.01060 -0.01065 -0.00005 0.94351 D3 2.01749 0.00002 0.01487 -0.00654 0.00833 2.02582 D4 -1.11194 -0.00019 0.01102 -0.01016 0.00085 -1.11109 D5 -0.09155 0.00002 0.01372 -0.00618 0.00754 -0.08401 D6 3.06220 -0.00019 0.00987 -0.00980 0.00006 3.06226 D7 3.09955 0.00033 0.01379 0.00504 0.01883 3.11838 D8 -0.01018 0.00012 0.00425 -0.00018 0.00405 -0.00613 D9 -0.03534 0.00008 0.01046 0.00163 0.01209 -0.02325 D10 3.13811 -0.00012 0.00092 -0.00360 -0.00268 3.13543 D11 0.00822 -0.00015 -0.00375 -0.00122 -0.00498 0.00324 D12 -3.13982 0.00008 -0.00055 0.00206 0.00150 -3.13832 D13 2.14059 -0.00051 -0.12940 0.00195 -0.12747 2.01313 D14 -1.03460 -0.00032 -0.11941 0.00745 -0.11199 -1.14659 D15 0.01671 -0.00008 -0.12193 0.00251 -0.11938 -0.10268 D16 3.12469 0.00011 -0.11194 0.00802 -0.10390 3.02079 D17 -2.02636 0.00014 -0.11985 0.00340 -0.11645 -2.14281 D18 1.08163 0.00034 -0.10987 0.00891 -0.10097 0.98065 D19 -3.09927 0.00001 0.03193 -0.01762 0.01432 -3.08495 D20 -1.00264 -0.00017 0.02367 -0.01770 0.00597 -0.99667 D21 1.07216 -0.00035 0.02165 -0.01764 0.00400 1.07615 D22 -3.11079 -0.00022 -0.01507 0.00569 -0.00938 -3.12017 D23 0.02430 -0.00017 -0.00584 0.00291 -0.00293 0.02137 D24 0.04632 -0.00021 -0.01839 0.00742 -0.01097 0.03535 D25 -3.10177 -0.00016 -0.00916 0.00464 -0.00452 -3.10630 D26 -3.13128 -0.00021 -0.00090 -0.00537 -0.00627 -3.13756 D27 0.00441 0.00006 -0.00001 -0.00124 -0.00126 0.00315 D28 -0.00223 0.00000 0.00309 -0.00164 0.00144 -0.00079 D29 3.13346 0.00027 0.00397 0.00250 0.00646 3.13992 D30 3.12777 0.00028 0.00382 0.00573 0.00953 3.13730 D31 -0.00168 0.00008 -0.00006 0.00212 0.00206 0.00039 D32 3.14086 0.00002 0.00818 -0.00212 0.00605 -3.13628 D33 0.00572 -0.00004 -0.00100 0.00064 -0.00036 0.00537 D34 0.03208 -0.00016 -0.00148 -0.00750 -0.00901 0.02308 D35 -3.10305 -0.00022 -0.01067 -0.00474 -0.01541 -3.11846 D36 -3.13531 -0.00008 -0.01130 0.00290 -0.00842 3.13945 D37 0.01241 -0.00035 -0.01220 -0.00139 -0.01363 -0.00122 D38 0.00003 -0.00002 -0.00245 0.00022 -0.00222 -0.00219 D39 -3.13544 -0.00030 -0.00335 -0.00407 -0.00742 3.14032 D40 3.12858 -0.00028 0.01587 -0.01080 0.00508 3.13366 D41 -0.01911 -0.00001 0.01680 -0.00653 0.01026 -0.00885 Item Value Threshold Converged? Maximum Force 0.002331 0.002500 YES RMS Force 0.000440 0.001667 YES Maximum Displacement 0.233690 0.010000 NO RMS Displacement 0.054713 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679563 0.000000 3 C 5.795265 2.503449 0.000000 4 C 5.034515 3.763961 3.028758 0.000000 5 C 1.506953 2.312431 4.290579 3.784120 0.000000 6 C 4.290409 1.387662 1.509821 2.526435 2.784073 7 C 3.838412 2.395916 2.574548 1.465784 2.446489 8 C 2.549544 2.729032 3.847746 2.485050 1.420333 9 N 2.431683 1.343370 3.769571 4.262928 1.329570 10 O 6.458495 3.430871 1.428873 3.150984 4.986872 11 O 2.840098 4.068270 4.986672 2.851070 2.372912 12 O 5.255286 4.777792 4.262337 1.234292 4.264152 13 H 1.095304 3.983814 6.225467 5.727946 2.144341 14 H 1.096170 4.027832 6.238386 5.660523 2.145696 15 H 1.090799 4.471088 6.323355 5.019092 2.161992 16 H 4.496105 1.088624 2.700560 4.666576 3.270111 17 H 6.163318 2.549448 1.099514 4.096215 4.704511 18 H 6.286792 3.241100 1.101930 2.969108 4.801231 19 H 5.988848 4.109764 2.638040 1.099704 4.640575 20 H 7.392295 4.202268 1.955596 3.906329 5.909668 21 H 3.822933 4.497349 4.903917 2.283070 3.187117 6 7 8 9 10 6 C 0.000000 7 C 1.417050 0.000000 8 C 2.434020 1.415985 0.000000 9 N 2.413728 2.797751 2.393789 0.000000 10 O 2.396763 3.083296 4.383321 4.600639 0.000000 11 O 3.680510 2.415541 1.341043 3.592505 5.371898 12 O 3.661364 2.382111 2.846317 5.031353 4.292789 13 H 4.765354 4.483179 3.294781 2.699193 7.066502 14 H 4.767328 4.441757 3.238075 2.763915 6.758218 15 H 4.822022 4.062781 2.652845 3.345498 6.909002 16 H 2.149594 3.393746 3.816655 2.064737 3.647565 17 H 2.131110 3.447737 4.560686 3.891069 2.092898 18 H 2.155080 2.866837 4.189887 4.421126 2.090466 19 H 2.735233 2.197012 3.458996 4.883304 2.546559 20 H 3.232903 3.981771 5.317933 5.443687 0.970273 21 H 3.805906 2.401924 1.887477 4.279870 5.154432 11 12 13 14 15 11 O 0.000000 12 O 2.599559 0.000000 13 H 3.648746 6.000240 0.000000 14 H 3.548885 5.913568 1.762567 0.000000 15 H 2.391618 4.977974 1.782015 1.777910 0.000000 16 H 5.154695 5.755271 4.656042 4.723936 5.388286 17 H 5.800005 5.328345 6.467470 6.537499 6.834355 18 H 5.195673 4.131017 6.648253 6.874721 6.713666 19 H 3.947393 2.015146 6.642436 6.576133 6.062415 20 H 6.294036 5.014583 7.959170 7.694328 7.859889 21 H 0.992273 1.708414 4.608874 4.507946 3.366035 16 17 18 19 20 16 H 0.000000 17 H 2.280263 0.000000 18 H 3.492395 1.769940 0.000000 19 H 4.835480 3.730881 2.409088 0.000000 20 H 4.244067 2.316307 2.340418 3.113992 0.000000 21 H 5.577624 5.838012 4.982875 3.362359 6.024356 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.311136 -0.696399 0.185035 2 6 0 -0.138776 -1.926113 -0.168661 3 6 0 -2.448240 -0.985633 -0.390312 4 6 0 -1.095227 1.714289 -0.159766 5 6 0 1.811031 -0.700805 0.041604 6 6 0 -0.958763 -0.807765 -0.218901 7 6 0 -0.335321 0.461337 -0.125458 8 6 0 1.073655 0.512589 0.005581 9 7 0 1.197988 -1.877439 -0.044812 10 8 0 -3.117245 -0.512096 0.780103 11 8 0 1.743764 1.670466 0.098707 12 8 0 -0.573477 2.831398 -0.102127 13 1 0 3.765929 -1.279727 -0.622791 14 1 0 3.599457 -1.173845 1.128700 15 1 0 3.714361 0.316971 0.166814 16 1 0 -0.573034 -2.922434 -0.230833 17 1 0 -2.654930 -2.052210 -0.559500 18 1 0 -2.796282 -0.443745 -1.284445 19 1 0 -2.189923 1.634707 -0.228002 20 1 0 -4.065406 -0.684365 0.667216 21 1 0 1.072602 2.399581 0.048327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3090042 0.8280377 0.5261401 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.3472143991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.672803459 A.U. after 13 cycles Convg = 0.3877D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003396458 RMS 0.000750088 Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.95D-01 RLast= 2.83D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00404 0.00721 0.01065 0.01528 0.01652 Eigenvalues --- 0.01678 0.01917 0.01975 0.02079 0.02197 Eigenvalues --- 0.02251 0.02782 0.05106 0.06968 0.07304 Eigenvalues --- 0.07591 0.07637 0.08428 0.11377 0.14004 Eigenvalues --- 0.15709 0.15999 0.16003 0.16038 0.16065 Eigenvalues --- 0.16229 0.19706 0.22223 0.22901 0.23319 Eigenvalues --- 0.24538 0.25008 0.25212 0.25589 0.29032 Eigenvalues --- 0.33280 0.34254 0.34487 0.34622 0.34661 Eigenvalues --- 0.34684 0.35038 0.37523 0.41092 0.41505 Eigenvalues --- 0.42763 0.43587 0.44259 0.45834 0.50171 Eigenvalues --- 0.51315 0.52305 0.54069 0.66157 0.69669 Eigenvalues --- 0.80080 0.969781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.482 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01365 -0.00269 0.04344 -0.06765 0.21022 DIIS coeff's: -0.19698 Cosine: 0.722 > 0.620 Length: 1.089 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04069379 RMS(Int)= 0.00115602 Iteration 2 RMS(Cart)= 0.00150860 RMS(Int)= 0.00006371 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00006370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006370 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84773 -0.00007 -0.00062 0.00069 0.00008 2.84780 R2 2.06982 -0.00008 -0.00014 -0.00002 -0.00016 2.06966 R3 2.07146 0.00004 0.00002 0.00013 0.00015 2.07161 R4 2.06131 0.00000 0.00023 -0.00018 0.00005 2.06136 R5 2.62230 -0.00038 -0.00012 -0.00101 -0.00112 2.62119 R6 2.53860 0.00066 0.00080 0.00040 0.00120 2.53980 R7 2.05720 0.00000 -0.00076 0.00105 0.00029 2.05749 R8 2.85315 -0.00098 -0.00183 0.00123 -0.00059 2.85255 R9 2.70018 -0.00011 0.00117 -0.00048 0.00069 2.70087 R10 2.07778 -0.00009 -0.00047 0.00001 -0.00045 2.07733 R11 2.08235 0.00021 0.00114 -0.00004 0.00110 2.08345 R12 2.76993 -0.00109 -0.00190 0.00188 -0.00003 2.76990 R13 2.33247 -0.00052 0.00059 -0.00049 0.00011 2.33258 R14 2.07814 0.00089 -0.00155 0.00138 -0.00016 2.07798 R15 2.68404 0.00056 0.00060 0.00060 0.00119 2.68523 R16 2.51252 0.00000 0.00001 -0.00105 -0.00106 2.51147 R17 2.67784 -0.00161 -0.00096 0.00143 0.00048 2.67832 R18 2.67582 -0.00078 -0.00171 0.00012 -0.00158 2.67424 R19 2.53420 0.00016 -0.00221 0.00227 0.00007 2.53427 R20 1.83355 0.00003 -0.00006 0.00011 0.00005 1.83360 R21 1.87512 0.00055 -0.00092 0.00188 0.00096 1.87609 A1 1.91939 -0.00017 -0.00069 0.00037 -0.00032 1.91907 A2 1.92037 0.00009 0.00096 -0.00059 0.00038 1.92074 A3 1.94884 0.00002 0.00028 -0.00060 -0.00031 1.94853 A4 1.86894 0.00004 0.00053 -0.00048 0.00005 1.86899 A5 1.90600 0.00009 -0.00031 0.00111 0.00080 1.90680 A6 1.89842 -0.00006 -0.00077 0.00020 -0.00057 1.89785 A7 2.16777 -0.00049 -0.00130 0.00124 -0.00004 2.16773 A8 2.09417 0.00025 0.00142 -0.00096 0.00045 2.09462 A9 2.02125 0.00024 -0.00014 -0.00028 -0.00042 2.02083 A10 1.90695 -0.00156 0.00022 0.00301 0.00325 1.91020 A11 1.89357 0.00040 0.00232 -0.00173 0.00060 1.89417 A12 1.92387 0.00011 -0.00231 -0.00193 -0.00420 1.91966 A13 1.93853 0.00120 0.00156 -0.00102 0.00053 1.93907 A14 1.93242 -0.00010 -0.00280 0.00113 -0.00165 1.93078 A15 1.86795 0.00001 0.00102 0.00037 0.00138 1.86934 A16 2.15724 0.00065 -0.00198 0.00045 -0.00152 2.15573 A17 2.04391 -0.00067 0.00022 -0.00130 -0.00107 2.04284 A18 2.08195 0.00003 0.00174 0.00088 0.00262 2.08457 A19 2.11380 -0.00002 0.00049 -0.00138 -0.00090 2.11290 A20 2.05755 0.00006 0.00007 0.00068 0.00074 2.05830 A21 2.11182 -0.00004 -0.00053 0.00070 0.00015 2.11197 A22 2.08532 0.00299 0.00560 -0.00027 0.00515 2.09047 A23 2.04813 0.00041 0.00029 -0.00044 -0.00026 2.04787 A24 2.14960 -0.00340 -0.00553 0.00075 -0.00494 2.14466 A25 2.13640 -0.00293 -0.00226 0.00043 -0.00185 2.13455 A26 2.07955 0.00228 0.00107 0.00006 0.00111 2.08066 A27 2.06724 0.00065 0.00119 -0.00049 0.00073 2.06797 A28 2.08061 -0.00044 -0.00043 -0.00003 -0.00049 2.08011 A29 2.06739 0.00013 0.00163 -0.00133 0.00025 2.06765 A30 2.13518 0.00032 -0.00108 0.00137 0.00024 2.13542 A31 2.09079 -0.00009 0.00091 -0.00099 -0.00009 2.09070 A32 1.87905 -0.00015 0.00022 -0.00019 0.00002 1.87907 A33 1.86807 0.00029 -0.00044 0.00108 0.00065 1.86872 D1 -2.20276 -0.00012 -0.00407 -0.01003 -0.01410 -2.21685 D2 0.94351 -0.00006 -0.00107 -0.01181 -0.01288 0.93063 D3 2.02582 -0.00011 -0.00487 -0.00931 -0.01418 2.01164 D4 -1.11109 -0.00005 -0.00187 -0.01109 -0.01297 -1.12406 D5 -0.08401 -0.00011 -0.00474 -0.00877 -0.01351 -0.09752 D6 3.06226 -0.00005 -0.00174 -0.01055 -0.01229 3.04997 D7 3.11838 -0.00010 -0.00452 0.00112 -0.00368 3.11470 D8 -0.00613 -0.00025 0.00151 -0.00191 -0.00038 -0.00651 D9 -0.02325 0.00016 -0.00325 0.00199 -0.00148 -0.02473 D10 3.13543 0.00000 0.00277 -0.00104 0.00182 3.13725 D11 0.00324 0.00008 0.00038 0.00168 0.00202 0.00526 D12 -3.13832 -0.00016 -0.00081 0.00084 -0.00010 -3.13842 D13 2.01313 0.00112 0.08126 0.01022 0.09150 2.10463 D14 -1.14659 0.00133 0.07464 0.01342 0.08807 -1.05853 D15 -0.10268 0.00036 0.07782 0.01070 0.08852 -0.01416 D16 3.02079 0.00057 0.07120 0.01390 0.08508 3.10587 D17 -2.14281 0.00006 0.07652 0.01235 0.08887 -2.05395 D18 0.98065 0.00027 0.06989 0.01555 0.08543 1.06608 D19 -3.08495 -0.00061 -0.00530 -0.01527 -0.02057 -3.10552 D20 -0.99667 -0.00038 -0.00129 -0.01610 -0.01740 -1.01408 D21 1.07615 0.00034 -0.00086 -0.01557 -0.01640 1.05975 D22 -3.12017 -0.00005 -0.00437 0.00462 0.00023 -3.11994 D23 0.02137 0.00019 -0.00413 -0.00061 -0.00471 0.01666 D24 0.03535 0.00012 -0.00473 0.00169 -0.00307 0.03228 D25 -3.10630 0.00036 -0.00449 -0.00354 -0.00800 -3.11430 D26 -3.13756 0.00001 0.00396 -0.00483 -0.00083 -3.13839 D27 0.00315 -0.00008 0.00070 -0.00117 -0.00050 0.00265 D28 -0.00079 -0.00005 0.00088 -0.00299 -0.00209 -0.00287 D29 3.13992 -0.00014 -0.00239 0.00066 -0.00175 3.13817 D30 3.13730 0.00001 -0.00458 0.00263 -0.00195 3.13536 D31 0.00039 0.00007 -0.00160 0.00085 -0.00073 -0.00034 D32 -3.13628 0.00050 -0.00184 -0.00554 -0.00733 3.13957 D33 0.00537 0.00026 -0.00209 -0.00035 -0.00243 0.00294 D34 0.02308 0.00027 0.00486 -0.00867 -0.00403 0.01905 D35 -3.11846 0.00003 0.00462 -0.00348 0.00087 -3.11759 D36 3.13945 -0.00035 0.00078 0.00767 0.00837 -3.13536 D37 -0.00122 -0.00025 0.00421 0.00387 0.00802 0.00681 D38 -0.00219 -0.00012 0.00103 0.00265 0.00362 0.00143 D39 3.14032 -0.00002 0.00446 -0.00115 0.00327 -3.13959 D40 3.13366 0.00008 0.00231 -0.00520 -0.00286 3.13080 D41 -0.00885 -0.00001 -0.00105 -0.00142 -0.00251 -0.01136 Item Value Threshold Converged? Maximum Force 0.003396 0.002500 NO RMS Force 0.000750 0.001667 YES Maximum Displacement 0.179424 0.010000 NO RMS Displacement 0.040682 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.680127 0.000000 3 C 5.795411 2.506415 0.000000 4 C 5.034531 3.762687 3.020269 0.000000 5 C 1.506993 2.312439 4.290501 3.784368 0.000000 6 C 4.290358 1.387072 1.509507 2.525363 2.783957 7 C 3.837486 2.395440 2.571045 1.465770 2.445954 8 C 2.549473 2.729190 3.845125 2.485125 1.420961 9 N 2.431791 1.344004 3.772093 4.262460 1.329011 10 O 6.467844 3.473922 1.429240 3.059843 4.994550 11 O 2.839934 4.068470 4.982926 2.851908 2.373667 12 O 5.254603 4.776326 4.253907 1.234349 4.263878 13 H 1.095218 3.981616 6.226009 5.730999 2.144079 14 H 1.096250 4.032185 6.240269 5.657195 2.146063 15 H 1.090825 4.470786 6.321368 5.018863 2.161825 16 H 4.496632 1.088779 2.706490 4.665486 3.269986 17 H 6.168707 2.552803 1.099274 4.092129 4.708825 18 H 6.274806 3.211488 1.102512 3.018088 4.790860 19 H 5.987924 4.106327 2.625857 1.099617 4.639543 20 H 7.402144 4.243442 1.955954 3.819969 5.917419 21 H 3.823341 4.498274 4.899527 2.284658 3.188600 6 7 8 9 10 6 C 0.000000 7 C 1.417306 0.000000 8 C 2.434049 1.415146 0.000000 9 N 2.413737 2.797253 2.393964 0.000000 10 O 2.399554 3.041248 4.356548 4.636971 0.000000 11 O 3.680615 2.414991 1.341079 3.592677 5.326126 12 O 3.660132 2.381187 2.845507 5.030409 4.197078 13 H 4.765435 4.485034 3.298900 2.694614 7.078336 14 H 4.767663 4.438099 3.233452 2.769715 6.782775 15 H 4.821275 4.061339 2.652460 3.344857 6.901999 16 H 2.149469 3.393708 3.816954 2.065153 3.718349 17 H 2.131099 3.448250 4.563221 3.896375 2.093404 18 H 2.152192 2.889787 4.200378 4.394904 2.090070 19 H 2.732115 2.196228 3.458308 4.881151 2.432776 20 H 3.235291 3.943877 5.292360 5.479729 0.970300 21 H 3.806841 2.402446 1.888316 4.280873 5.088873 11 12 13 14 15 11 O 0.000000 12 O 2.599495 0.000000 13 H 3.656142 6.004183 0.000000 14 H 3.539920 5.907709 1.762594 0.000000 15 H 2.391734 4.977167 1.782474 1.777633 0.000000 16 H 5.155029 5.754038 4.651896 4.730368 5.387927 17 H 5.802306 5.325299 6.482905 6.533604 6.839258 18 H 5.216886 4.180696 6.625265 6.866090 6.708166 19 H 3.948091 2.016661 6.642787 6.573652 6.061492 20 H 6.248726 4.918493 7.971833 7.720200 7.852673 21 H 0.992782 1.708607 4.616593 4.499919 3.366342 16 17 18 19 20 16 H 0.000000 17 H 2.284075 0.000000 18 H 3.448517 1.771121 0.000000 19 H 4.832015 3.720757 2.470218 0.000000 20 H 4.315195 2.323000 2.333863 3.004121 0.000000 21 H 5.578743 5.839804 5.017037 3.364179 5.959018 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.329045 -0.628138 0.176759 2 6 0 -0.092977 -1.941299 -0.152956 3 6 0 -2.425353 -1.049108 -0.367741 4 6 0 -1.135389 1.674099 -0.162414 5 6 0 1.828758 -0.669807 0.040996 6 6 0 -0.939089 -0.843302 -0.202593 7 6 0 -0.344765 0.440622 -0.118490 8 6 0 1.062279 0.526198 0.006179 9 7 0 1.243688 -1.860468 -0.038320 10 8 0 -3.111772 -0.477188 0.747814 11 8 0 1.704851 1.700031 0.093989 12 8 0 -0.639681 2.803470 -0.113297 13 1 0 3.793203 -1.213879 -0.623847 14 1 0 3.633255 -1.083134 1.126599 15 1 0 3.708035 0.394093 0.140605 16 1 0 -0.503427 -2.948145 -0.209804 17 1 0 -2.622384 -2.127966 -0.442888 18 1 0 -2.766849 -0.590664 -1.310472 19 1 0 -2.227370 1.565815 -0.233190 20 1 0 -4.059045 -0.652540 0.632031 21 1 0 1.016520 2.413605 0.042726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3222919 0.8279929 0.5268481 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.9267878042 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673055646 A.U. after 12 cycles Convg = 0.8411D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001100228 RMS 0.000288341 Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.21D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00360 0.00546 0.01060 0.01464 0.01586 Eigenvalues --- 0.01681 0.01922 0.01959 0.02073 0.02219 Eigenvalues --- 0.02227 0.02773 0.05132 0.06873 0.07305 Eigenvalues --- 0.07599 0.07641 0.08510 0.11439 0.14050 Eigenvalues --- 0.15853 0.15984 0.16007 0.16039 0.16057 Eigenvalues --- 0.16366 0.19467 0.22442 0.23154 0.23567 Eigenvalues --- 0.24633 0.25001 0.25094 0.25843 0.28762 Eigenvalues --- 0.33199 0.34238 0.34500 0.34613 0.34654 Eigenvalues --- 0.34680 0.35033 0.37134 0.40433 0.41329 Eigenvalues --- 0.42296 0.43636 0.44370 0.46059 0.49707 Eigenvalues --- 0.51293 0.52272 0.54014 0.65126 0.70802 Eigenvalues --- 0.79990 0.969461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.35306 -0.20915 -0.02726 -0.06523 -0.10473 DIIS coeff's: 0.05331 Cosine: 0.936 > 0.500 Length: 0.848 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01566146 RMS(Int)= 0.00012159 Iteration 2 RMS(Cart)= 0.00017126 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84780 -0.00004 0.00018 -0.00008 0.00010 2.84790 R2 2.06966 -0.00007 -0.00005 -0.00027 -0.00032 2.06934 R3 2.07161 0.00005 0.00005 0.00023 0.00028 2.07190 R4 2.06136 -0.00002 -0.00008 0.00003 -0.00005 2.06131 R5 2.62119 -0.00006 -0.00042 -0.00012 -0.00054 2.62065 R6 2.53980 0.00024 0.00054 0.00024 0.00078 2.54058 R7 2.05749 -0.00008 0.00020 -0.00002 0.00019 2.05768 R8 2.85255 -0.00050 -0.00039 -0.00017 -0.00056 2.85199 R9 2.70087 -0.00025 -0.00001 -0.00042 -0.00042 2.70045 R10 2.07733 0.00003 -0.00012 0.00020 0.00008 2.07741 R11 2.08345 0.00003 0.00015 0.00011 0.00026 2.08371 R12 2.76990 -0.00036 -0.00006 0.00051 0.00046 2.77036 R13 2.33258 -0.00016 -0.00025 0.00002 -0.00023 2.33235 R14 2.07798 0.00037 0.00044 0.00046 0.00090 2.07888 R15 2.68523 0.00020 0.00056 -0.00002 0.00054 2.68577 R16 2.51147 0.00011 -0.00032 -0.00009 -0.00041 2.51106 R17 2.67832 -0.00058 -0.00036 0.00075 0.00039 2.67871 R18 2.67424 -0.00046 -0.00108 -0.00063 -0.00172 2.67252 R19 2.53427 -0.00011 0.00048 0.00013 0.00061 2.53488 R20 1.83360 -0.00003 0.00008 -0.00001 0.00008 1.83368 R21 1.87609 0.00029 0.00044 0.00054 0.00098 1.87707 A1 1.91907 -0.00014 0.00010 -0.00111 -0.00101 1.91806 A2 1.92074 0.00009 -0.00030 0.00102 0.00072 1.92146 A3 1.94853 0.00002 -0.00007 -0.00022 -0.00029 1.94824 A4 1.86899 0.00003 -0.00007 0.00026 0.00019 1.86918 A5 1.90680 0.00007 0.00040 0.00078 0.00118 1.90798 A6 1.89785 -0.00007 -0.00005 -0.00071 -0.00076 1.89709 A7 2.16773 -0.00028 -0.00015 -0.00024 -0.00040 2.16734 A8 2.09462 0.00020 0.00008 0.00066 0.00074 2.09536 A9 2.02083 0.00008 0.00007 -0.00041 -0.00034 2.02048 A10 1.91020 -0.00109 -0.00031 -0.00132 -0.00163 1.90857 A11 1.89417 0.00032 0.00067 0.00036 0.00103 1.89520 A12 1.91966 0.00026 -0.00155 0.00106 -0.00049 1.91917 A13 1.93907 0.00054 0.00162 -0.00133 0.00028 1.93935 A14 1.93078 0.00009 -0.00103 0.00136 0.00033 1.93110 A15 1.86934 -0.00009 0.00062 -0.00009 0.00054 1.86987 A16 2.15573 0.00026 -0.00045 0.00039 -0.00007 2.15566 A17 2.04284 -0.00017 -0.00074 0.00010 -0.00065 2.04219 A18 2.08457 -0.00009 0.00123 -0.00051 0.00071 2.08528 A19 2.11290 0.00011 -0.00024 0.00007 -0.00017 2.11273 A20 2.05830 0.00002 0.00027 0.00029 0.00056 2.05886 A21 2.11197 -0.00012 -0.00003 -0.00036 -0.00039 2.11158 A22 2.09047 0.00084 0.00271 -0.00068 0.00206 2.09253 A23 2.04787 0.00026 -0.00001 0.00029 0.00030 2.04817 A24 2.14466 -0.00110 -0.00278 0.00036 -0.00238 2.14228 A25 2.13455 -0.00097 -0.00135 0.00040 -0.00094 2.13361 A26 2.08066 0.00084 0.00091 0.00021 0.00112 2.08178 A27 2.06797 0.00013 0.00044 -0.00062 -0.00019 2.06778 A28 2.08011 0.00001 -0.00018 0.00075 0.00057 2.08068 A29 2.06765 0.00006 0.00056 -0.00062 -0.00005 2.06760 A30 2.13542 -0.00007 -0.00039 -0.00013 -0.00052 2.13491 A31 2.09070 0.00001 -0.00011 0.00019 0.00009 2.09079 A32 1.87907 -0.00013 -0.00016 -0.00020 -0.00037 1.87871 A33 1.86872 -0.00021 0.00076 -0.00342 -0.00266 1.86606 D1 -2.21685 -0.00010 -0.00579 -0.01401 -0.01981 -2.23666 D2 0.93063 -0.00009 -0.00610 -0.01404 -0.02014 0.91049 D3 2.01164 -0.00011 -0.00558 -0.01427 -0.01986 1.99178 D4 -1.12406 -0.00010 -0.00589 -0.01430 -0.02019 -1.14425 D5 -0.09752 -0.00009 -0.00527 -0.01393 -0.01920 -0.11672 D6 3.04997 -0.00009 -0.00558 -0.01396 -0.01953 3.03044 D7 3.11470 -0.00007 -0.00142 -0.00098 -0.00244 3.11226 D8 -0.00651 -0.00011 -0.00261 0.00103 -0.00157 -0.00809 D9 -0.02473 -0.00001 -0.00017 -0.00262 -0.00282 -0.02755 D10 3.13725 -0.00006 -0.00135 -0.00062 -0.00196 3.13529 D11 0.00526 0.00004 0.00127 -0.00029 0.00098 0.00624 D12 -3.13842 -0.00002 0.00007 0.00129 0.00135 -3.13707 D13 2.10463 0.00035 0.02257 0.00265 0.02522 2.12985 D14 -1.05853 0.00042 0.02381 0.00053 0.02434 -1.03418 D15 -0.01416 0.00016 0.02037 0.00486 0.02523 0.01107 D16 3.10587 0.00023 0.02161 0.00274 0.02435 3.13023 D17 -2.05395 -0.00007 0.02009 0.00417 0.02426 -2.02969 D18 1.06608 0.00000 0.02134 0.00205 0.02338 1.08947 D19 -3.10552 -0.00028 -0.01219 -0.01539 -0.02759 -3.13311 D20 -1.01408 -0.00024 -0.01055 -0.01664 -0.02719 -1.04127 D21 1.05975 0.00005 -0.00941 -0.01672 -0.02612 1.03363 D22 -3.11994 -0.00012 0.00518 -0.00004 0.00513 -3.11481 D23 0.01666 -0.00003 0.00436 -0.00006 0.00430 0.02096 D24 0.03228 0.00013 0.00380 0.00256 0.00635 0.03864 D25 -3.11430 0.00022 0.00298 0.00254 0.00552 -3.10878 D26 -3.13839 -0.00000 -0.00237 0.00206 -0.00030 -3.13869 D27 0.00265 0.00000 -0.00162 0.00213 0.00050 0.00315 D28 -0.00287 -0.00001 -0.00205 0.00209 0.00005 -0.00282 D29 3.13817 -0.00000 -0.00130 0.00216 0.00084 3.13901 D30 3.13536 0.00002 0.00143 -0.00128 0.00016 3.13552 D31 -0.00034 0.00003 0.00113 -0.00130 -0.00017 -0.00051 D32 3.13957 0.00022 0.00073 -0.00019 0.00055 3.14012 D33 0.00294 0.00013 0.00154 -0.00017 0.00136 0.00430 D34 0.01905 0.00015 -0.00049 0.00189 0.00138 0.02043 D35 -3.11759 0.00005 0.00032 0.00191 0.00220 -3.11539 D36 -3.13536 -0.00016 0.00142 -0.00128 0.00013 -3.13523 D37 0.00681 -0.00016 0.00066 -0.00135 -0.00069 0.00611 D38 0.00143 -0.00007 0.00064 -0.00130 -0.00067 0.00077 D39 -3.13959 -0.00007 -0.00012 -0.00136 -0.00149 -3.14108 D40 3.13080 -0.00002 -0.00204 -0.00225 -0.00429 3.12651 D41 -0.01136 -0.00002 -0.00128 -0.00219 -0.00347 -0.01483 Item Value Threshold Converged? Maximum Force 0.001100 0.002500 YES RMS Force 0.000288 0.001667 YES Maximum Displacement 0.076689 0.010000 NO RMS Displacement 0.015671 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.680726 0.000000 3 C 5.795189 2.507405 0.000000 4 C 5.034944 3.762565 3.016278 0.000000 5 C 1.507044 2.312672 4.290139 3.784989 0.000000 6 C 4.290231 1.386787 1.509208 2.525097 2.783758 7 C 3.837085 2.395592 2.569294 1.466011 2.445826 8 C 2.549641 2.728970 3.843016 2.485374 1.421248 9 N 2.432063 1.344416 3.772896 4.262683 1.328795 10 O 6.467251 3.483195 1.429015 3.029057 4.993357 11 O 2.840111 4.068586 4.980408 2.852078 2.374152 12 O 5.255686 4.776490 4.249642 1.234228 4.265114 13 H 1.095050 3.976292 6.224079 5.737441 2.143263 14 H 1.096400 4.039406 6.242771 5.650395 2.146743 15 H 1.090796 4.470372 6.319694 5.019638 2.161641 16 H 4.497125 1.088878 2.709308 4.665577 3.270076 17 H 6.171742 2.555823 1.099316 4.089062 4.711251 18 H 6.270807 3.203642 1.102653 3.031226 4.787549 19 H 5.988043 4.105091 2.620353 1.100093 4.639662 20 H 7.403079 4.257927 1.955539 3.778861 5.917430 21 H 3.823689 4.496261 4.893650 2.282178 3.188217 6 7 8 9 10 6 C 0.000000 7 C 1.417510 0.000000 8 C 2.433310 1.414238 0.000000 9 N 2.413595 2.797203 2.393769 0.000000 10 O 2.397745 3.025772 4.344933 4.644167 0.000000 11 O 3.680117 2.414126 1.341400 3.592801 5.309497 12 O 3.659869 2.381257 2.846479 5.031058 4.166258 13 H 4.763881 4.488060 3.304304 2.686870 7.076382 14 H 4.769100 4.433660 3.227212 2.778786 6.786029 15 H 4.820498 4.060811 2.653119 3.344087 6.898835 16 H 2.149745 3.394200 3.816816 2.065376 3.736059 17 H 2.131631 3.448071 4.563457 3.900001 2.093438 18 H 2.151681 2.895921 4.201936 4.387689 2.090212 19 H 2.731023 2.196399 3.458311 4.880572 2.391355 20 H 3.233994 3.924719 5.277845 5.491771 0.970340 21 H 3.803886 2.399163 1.887180 4.279590 5.064509 11 12 13 14 15 11 O 0.000000 12 O 2.600491 0.000000 13 H 3.666242 6.013561 0.000000 14 H 3.528124 5.898966 1.762702 0.000000 15 H 2.393368 4.978989 1.783062 1.777250 0.000000 16 H 5.155223 5.754319 4.643907 4.740311 5.387263 17 H 5.802199 5.322228 6.484901 6.538904 6.840849 18 H 5.220830 4.192212 6.618791 6.864986 6.702917 19 H 3.948538 2.017374 6.648256 6.567114 6.062215 20 H 6.226175 4.873929 7.971786 7.728086 7.847913 21 H 0.993300 1.707736 4.626516 4.488817 3.368561 16 17 18 19 20 16 H 0.000000 17 H 2.288959 0.000000 18 H 3.437990 1.771619 0.000000 19 H 4.830856 3.714858 2.489673 0.000000 20 H 4.342568 2.332265 2.324476 2.949147 0.000000 21 H 5.576813 5.836018 5.020853 3.362395 5.925606 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.334798 -0.604358 0.173293 2 6 0 -0.077606 -1.946143 -0.147430 3 6 0 -2.416849 -1.069251 -0.362094 4 6 0 -1.149718 1.660425 -0.159177 5 6 0 1.834566 -0.659080 0.041038 6 6 0 -0.932031 -0.854980 -0.197437 7 6 0 -0.347856 0.433938 -0.115191 8 6 0 1.057825 0.530633 0.006388 9 7 0 1.259012 -1.854295 -0.035754 10 8 0 -3.106434 -0.470965 0.737275 11 8 0 1.690967 1.710207 0.090590 12 8 0 -0.663712 2.794154 -0.117016 13 1 0 3.800597 -1.203846 -0.615871 14 1 0 3.644419 -1.037018 1.131955 15 1 0 3.706370 0.419573 0.115529 16 1 0 -0.479773 -2.956612 -0.200995 17 1 0 -2.611622 -2.150075 -0.410870 18 1 0 -2.756297 -0.634550 -1.316899 19 1 0 -2.241545 1.541485 -0.222198 20 1 0 -4.055303 -0.629686 0.610728 21 1 0 0.994727 2.416528 0.035768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3265673 0.8284786 0.5272498 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.1926213925 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673096639 A.U. after 11 cycles Convg = 0.9319D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000414092 RMS 0.000089323 Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 9.14D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00240 0.00407 0.01098 0.01432 0.01573 Eigenvalues --- 0.01707 0.01928 0.01988 0.02082 0.02201 Eigenvalues --- 0.02246 0.02762 0.05338 0.06965 0.07305 Eigenvalues --- 0.07613 0.07666 0.08389 0.11447 0.14074 Eigenvalues --- 0.15894 0.15942 0.16008 0.16027 0.16059 Eigenvalues --- 0.16452 0.20471 0.22447 0.23162 0.23900 Eigenvalues --- 0.24757 0.25022 0.25449 0.25953 0.29960 Eigenvalues --- 0.33565 0.34285 0.34522 0.34600 0.34652 Eigenvalues --- 0.34683 0.35032 0.38262 0.40893 0.41690 Eigenvalues --- 0.43358 0.43843 0.44431 0.46849 0.51319 Eigenvalues --- 0.51761 0.52771 0.54134 0.64993 0.75372 Eigenvalues --- 0.81147 0.969831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.478 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.39910 -0.23450 -0.10400 -0.16377 0.03093 DIIS coeff's: 0.02875 -0.00086 -0.04637 0.09071 Cosine: 0.538 > 0.500 Length: 1.581 GDIIS step was calculated using 9 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01383943 RMS(Int)= 0.00018198 Iteration 2 RMS(Cart)= 0.00017723 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84790 -0.00008 0.00026 -0.00026 -0.00001 2.84789 R2 2.06934 -0.00004 -0.00009 -0.00026 -0.00034 2.06900 R3 2.07190 0.00002 0.00013 0.00016 0.00029 2.07219 R4 2.06131 0.00002 -0.00006 0.00010 0.00003 2.06134 R5 2.62065 0.00005 -0.00028 -0.00003 -0.00030 2.62035 R6 2.54058 0.00000 0.00008 0.00018 0.00027 2.54084 R7 2.05768 -0.00016 0.00054 -0.00035 0.00019 2.05787 R8 2.85199 -0.00005 0.00092 -0.00015 0.00077 2.85276 R9 2.70045 0.00005 -0.00069 0.00029 -0.00039 2.70005 R10 2.07741 0.00004 0.00022 0.00010 0.00032 2.07773 R11 2.08371 -0.00005 -0.00033 -0.00004 -0.00036 2.08335 R12 2.77036 -0.00032 0.00060 -0.00050 0.00011 2.77047 R13 2.33235 0.00015 -0.00040 0.00017 -0.00023 2.33213 R14 2.07888 -0.00020 0.00154 -0.00037 0.00118 2.08005 R15 2.68577 0.00001 -0.00015 0.00013 -0.00002 2.68575 R16 2.51106 0.00009 -0.00022 -0.00004 -0.00027 2.51079 R17 2.67871 -0.00006 0.00085 -0.00004 0.00081 2.67952 R18 2.67252 0.00006 -0.00016 -0.00030 -0.00045 2.67207 R19 2.53488 -0.00013 0.00172 -0.00038 0.00134 2.53622 R20 1.83368 -0.00001 0.00012 0.00004 0.00016 1.83383 R21 1.87707 0.00006 0.00150 0.00003 0.00152 1.87859 A1 1.91806 -0.00006 -0.00040 -0.00068 -0.00108 1.91697 A2 1.92146 0.00005 0.00012 0.00061 0.00072 1.92219 A3 1.94824 0.00004 -0.00038 0.00020 -0.00019 1.94805 A4 1.86918 0.00002 -0.00013 0.00035 0.00022 1.86940 A5 1.90798 0.00003 0.00077 0.00066 0.00143 1.90941 A6 1.89709 -0.00008 0.00005 -0.00113 -0.00108 1.89601 A7 2.16734 -0.00004 0.00048 -0.00003 0.00045 2.16779 A8 2.09536 0.00004 -0.00034 0.00028 -0.00006 2.09530 A9 2.02048 -0.00000 -0.00013 -0.00025 -0.00039 2.02010 A10 1.90857 -0.00013 -0.00087 0.00021 -0.00065 1.90792 A11 1.89520 0.00004 -0.00092 -0.00002 -0.00094 1.89426 A12 1.91917 0.00012 0.00122 0.00021 0.00142 1.92059 A13 1.93935 0.00006 -0.00080 0.00007 -0.00072 1.93863 A14 1.93110 -0.00004 0.00179 -0.00019 0.00159 1.93269 A15 1.86987 -0.00005 -0.00043 -0.00029 -0.00072 1.86915 A16 2.15566 -0.00018 0.00028 -0.00040 -0.00012 2.15554 A17 2.04219 0.00013 -0.00023 0.00023 0.00001 2.04220 A18 2.08528 0.00005 -0.00006 0.00015 0.00010 2.08538 A19 2.11273 0.00006 -0.00054 0.00027 -0.00026 2.11247 A20 2.05886 -0.00003 0.00037 -0.00002 0.00035 2.05921 A21 2.11158 -0.00003 0.00017 -0.00026 -0.00009 2.11149 A22 2.09253 -0.00021 -0.00092 -0.00087 -0.00182 2.09071 A23 2.04817 0.00003 -0.00021 0.00005 -0.00018 2.04799 A24 2.14228 0.00019 0.00126 0.00085 0.00207 2.14435 A25 2.13361 0.00007 0.00073 0.00006 0.00080 2.13441 A26 2.08178 -0.00009 -0.00039 0.00006 -0.00032 2.08146 A27 2.06778 0.00002 -0.00037 -0.00012 -0.00047 2.06731 A28 2.08068 -0.00001 0.00031 0.00031 0.00061 2.08129 A29 2.06760 -0.00004 -0.00078 -0.00044 -0.00122 2.06637 A30 2.13491 0.00005 0.00049 0.00013 0.00061 2.13552 A31 2.09079 0.00003 -0.00036 0.00005 -0.00032 2.09047 A32 1.87871 0.00004 0.00039 0.00030 0.00070 1.87941 A33 1.86606 0.00041 -0.00009 0.00072 0.00063 1.86669 D1 -2.23666 -0.00011 -0.00603 -0.01998 -0.02601 -2.26267 D2 0.91049 -0.00010 -0.00799 -0.01881 -0.02680 0.88370 D3 1.99178 -0.00014 -0.00570 -0.02036 -0.02606 1.96572 D4 -1.14425 -0.00013 -0.00766 -0.01919 -0.02685 -1.17110 D5 -0.11672 -0.00010 -0.00559 -0.01948 -0.02507 -0.14178 D6 3.03044 -0.00008 -0.00755 -0.01831 -0.02585 3.00458 D7 3.11226 -0.00000 0.00236 0.00163 0.00402 3.11628 D8 -0.00809 -0.00001 -0.00012 0.00008 -0.00005 -0.00813 D9 -0.02755 0.00001 0.00122 0.00273 0.00398 -0.02357 D10 3.13529 0.00000 -0.00125 0.00118 -0.00009 3.13520 D11 0.00624 0.00000 -0.00047 -0.00006 -0.00053 0.00570 D12 -3.13707 -0.00001 0.00061 -0.00112 -0.00049 -3.13757 D13 2.12985 0.00002 -0.02760 -0.00016 -0.02776 2.10209 D14 -1.03418 0.00002 -0.02495 0.00146 -0.02349 -1.05768 D15 0.01107 -0.00001 -0.02556 -0.00037 -0.02592 -0.01484 D16 3.13023 0.00000 -0.02291 0.00126 -0.02165 3.10858 D17 -2.02969 -0.00004 -0.02518 -0.00013 -0.02530 -2.05499 D18 1.08947 -0.00003 -0.02253 0.00150 -0.02103 1.06844 D19 -3.13311 -0.00005 -0.00726 -0.01416 -0.02141 3.12866 D20 -1.04127 -0.00004 -0.00944 -0.01401 -0.02344 -1.06471 D21 1.03363 -0.00009 -0.00933 -0.01444 -0.02378 1.00985 D22 -3.11481 -0.00012 0.00104 0.00040 0.00145 -3.11336 D23 0.02096 -0.00010 0.00246 0.00013 0.00259 0.02355 D24 0.03864 0.00002 -0.00004 0.00242 0.00238 0.04102 D25 -3.10878 0.00004 0.00138 0.00214 0.00353 -3.10525 D26 -3.13869 0.00002 -0.00158 0.00148 -0.00011 -3.13880 D27 0.00315 0.00002 -0.00007 0.00105 0.00098 0.00413 D28 -0.00282 0.00000 0.00044 0.00027 0.00070 -0.00212 D29 3.13901 0.00001 0.00196 -0.00016 0.00180 3.14081 D30 3.13552 -0.00001 0.00227 -0.00129 0.00098 3.13650 D31 -0.00051 0.00000 0.00031 -0.00012 0.00019 -0.00032 D32 3.14012 0.00003 0.00227 -0.00019 0.00206 -3.14100 D33 0.00430 0.00001 0.00084 0.00008 0.00093 0.00523 D34 0.02043 0.00003 -0.00034 -0.00176 -0.00209 0.01834 D35 -3.11539 0.00001 -0.00177 -0.00149 -0.00322 -3.11861 D36 -3.13523 -0.00003 -0.00237 0.00002 -0.00235 -3.13758 D37 0.00611 -0.00003 -0.00396 0.00047 -0.00349 0.00262 D38 0.00077 -0.00001 -0.00102 -0.00024 -0.00125 -0.00048 D39 -3.14108 -0.00001 -0.00260 0.00020 -0.00239 3.13972 D40 3.12651 0.00003 -0.00033 0.00046 0.00013 3.12664 D41 -0.01483 0.00004 0.00125 0.00001 0.00126 -0.01357 Item Value Threshold Converged? Maximum Force 0.000414 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.053295 0.010000 NO RMS Displacement 0.013846 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.680802 0.000000 3 C 5.795617 2.506306 0.000000 4 C 5.034340 3.763040 3.020544 0.000000 5 C 1.507040 2.312458 4.290587 3.784987 0.000000 6 C 4.290371 1.386627 1.509615 2.526076 2.783885 7 C 3.837015 2.395694 2.571476 1.466067 2.446046 8 C 2.549439 2.728408 3.844182 2.484984 1.421237 9 N 2.432198 1.344557 3.772547 4.263153 1.328654 10 O 6.463855 3.470637 1.428807 3.057135 4.990591 11 O 2.838608 4.068676 4.983267 2.852529 2.373880 12 O 5.254270 4.776490 4.253812 1.234109 4.264561 13 H 1.094868 3.968630 6.222702 5.745402 2.142340 14 H 1.096555 4.048256 6.244627 5.639458 2.147379 15 H 1.090814 4.469212 6.319967 5.019837 2.161520 16 H 4.497232 1.088979 2.707148 4.666369 3.269833 17 H 6.169584 2.553104 1.099487 4.092738 4.709296 18 H 6.276390 3.212258 1.102460 3.020346 4.792544 19 H 5.988231 4.106302 2.625443 1.100716 4.640364 20 H 7.401151 4.252685 1.955887 3.791275 5.915937 21 H 3.823165 4.497867 4.898425 2.283348 3.189193 6 7 8 9 10 6 C 0.000000 7 C 1.417939 0.000000 8 C 2.433128 1.413998 0.000000 9 N 2.413864 2.797633 2.393578 0.000000 10 O 2.397361 3.038322 4.352000 4.633555 0.000000 11 O 3.681013 2.414938 1.342110 3.592684 5.323636 12 O 3.660533 2.381130 2.845863 5.030931 4.195813 13 H 4.762348 4.492606 3.311019 2.676615 7.069910 14 H 4.770937 4.427870 3.218320 2.790366 6.775171 15 H 4.820136 4.061120 2.654122 3.342907 6.904561 16 H 2.149647 3.394452 3.816349 2.065335 3.716197 17 H 2.131420 3.449081 4.562700 3.897252 2.092888 18 H 2.152924 2.891735 4.201069 4.396624 2.091006 19 H 2.732532 2.196958 3.458502 4.881810 2.426320 20 H 3.234171 3.929885 5.280574 5.487018 0.970423 21 H 3.806227 2.401161 1.888808 4.280949 5.086189 11 12 13 14 15 11 O 0.000000 12 O 2.600410 0.000000 13 H 3.677578 6.024337 0.000000 14 H 3.510712 5.882907 1.762824 0.000000 15 H 2.394214 4.978926 1.783833 1.776701 0.000000 16 H 5.155384 5.754640 4.632564 4.753388 5.385766 17 H 5.803015 5.325523 6.474359 6.545729 6.837654 18 H 5.218359 4.181234 6.630011 6.871143 6.702322 19 H 3.949590 2.017854 6.655773 6.558352 6.063045 20 H 6.233024 4.887959 7.967388 7.721895 7.851560 21 H 0.994107 1.707681 4.639439 4.471798 3.369684 16 17 18 19 20 16 H 0.000000 17 H 2.285006 0.000000 18 H 3.449770 1.771129 0.000000 19 H 4.832416 3.720523 2.474855 0.000000 20 H 4.334005 2.340429 2.317788 2.964385 0.000000 21 H 5.578581 5.839170 5.016165 3.364022 5.936602 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.329422 -0.624041 0.176832 2 6 0 -0.091468 -1.941883 -0.153478 3 6 0 -2.424652 -1.052008 -0.367821 4 6 0 -1.137838 1.672746 -0.159225 5 6 0 1.829121 -0.668816 0.041708 6 6 0 -0.938301 -0.845040 -0.203934 7 6 0 -0.345295 0.440060 -0.117834 8 6 0 1.060585 0.526187 0.006558 9 7 0 1.245608 -1.859813 -0.038046 10 8 0 -3.107381 -0.481349 0.750087 11 8 0 1.703474 1.701206 0.091888 12 8 0 -0.643108 2.802491 -0.115130 13 1 0 3.790794 -1.247439 -0.595986 14 1 0 3.633455 -1.035068 1.146912 15 1 0 3.709974 0.394988 0.095364 16 1 0 -0.500379 -2.949600 -0.209806 17 1 0 -2.621116 -2.131239 -0.442216 18 1 0 -2.768211 -0.594365 -1.310130 19 1 0 -2.231234 1.562191 -0.221171 20 1 0 -4.058743 -0.616936 0.615008 21 1 0 1.012881 2.414151 0.036751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3223464 0.8284530 0.5270672 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.9780732442 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673100827 A.U. after 11 cycles Convg = 0.8861D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000868124 RMS 0.000251364 Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.12D-01 RLast= 9.67D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00081 0.00411 0.01107 0.01522 0.01600 Eigenvalues --- 0.01744 0.01931 0.01987 0.02082 0.02199 Eigenvalues --- 0.02246 0.02829 0.05399 0.07149 0.07320 Eigenvalues --- 0.07623 0.07688 0.08459 0.11455 0.14093 Eigenvalues --- 0.15824 0.15987 0.16013 0.16032 0.16067 Eigenvalues --- 0.16568 0.20732 0.22719 0.23279 0.23752 Eigenvalues --- 0.24769 0.25031 0.25693 0.26174 0.29396 Eigenvalues --- 0.33815 0.34370 0.34507 0.34601 0.34654 Eigenvalues --- 0.34684 0.35029 0.38118 0.41511 0.42591 Eigenvalues --- 0.43215 0.43925 0.44374 0.47392 0.51329 Eigenvalues --- 0.52051 0.53904 0.56646 0.70713 0.79570 Eigenvalues --- 0.85120 0.970911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.429 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37906 0.43323 -0.43448 -0.04370 -0.29155 DIIS coeff's: -0.00306 -0.04537 0.04085 -0.03496 Cosine: 0.896 > 0.500 Length: 0.984 GDIIS step was calculated using 9 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02669249 RMS(Int)= 0.00067058 Iteration 2 RMS(Cart)= 0.00068941 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84789 -0.00010 0.00020 -0.00023 -0.00003 2.84786 R2 2.06900 -0.00004 -0.00046 -0.00038 -0.00084 2.06816 R3 2.07219 0.00001 0.00043 0.00030 0.00074 2.07292 R4 2.06134 0.00002 -0.00004 0.00013 0.00010 2.06144 R5 2.62035 0.00011 -0.00102 -0.00006 -0.00107 2.61927 R6 2.54084 0.00004 0.00112 0.00022 0.00134 2.54218 R7 2.05787 -0.00024 0.00061 -0.00023 0.00038 2.05825 R8 2.85276 -0.00045 0.00035 0.00001 0.00036 2.85312 R9 2.70005 0.00003 -0.00046 0.00010 -0.00035 2.69970 R10 2.07773 -0.00002 0.00010 0.00019 0.00029 2.07802 R11 2.08335 -0.00001 0.00020 -0.00015 0.00006 2.08340 R12 2.77047 -0.00056 0.00065 -0.00033 0.00032 2.77079 R13 2.33213 0.00011 -0.00039 0.00014 -0.00025 2.33188 R14 2.08005 -0.00038 0.00197 -0.00021 0.00176 2.08181 R15 2.68575 0.00012 0.00062 0.00022 0.00084 2.68659 R16 2.51079 0.00025 -0.00088 -0.00010 -0.00098 2.50981 R17 2.67952 -0.00073 0.00131 0.00011 0.00143 2.68094 R18 2.67207 0.00012 -0.00193 -0.00010 -0.00203 2.67004 R19 2.53622 -0.00078 0.00185 -0.00002 0.00182 2.53804 R20 1.83383 -0.00009 0.00029 -0.00005 0.00024 1.83407 R21 1.87859 -0.00070 0.00250 0.00032 0.00282 1.88141 A1 1.91697 -0.00001 -0.00150 -0.00058 -0.00208 1.91490 A2 1.92219 0.00002 0.00094 0.00061 0.00156 1.92375 A3 1.94805 0.00006 -0.00061 0.00004 -0.00057 1.94748 A4 1.86940 0.00002 0.00017 0.00046 0.00063 1.87003 A5 1.90941 -0.00000 0.00204 0.00142 0.00347 1.91288 A6 1.89601 -0.00010 -0.00101 -0.00194 -0.00294 1.89307 A7 2.16779 -0.00021 0.00019 0.00012 0.00031 2.16810 A8 2.09530 0.00009 0.00041 0.00016 0.00057 2.09587 A9 2.02010 0.00012 -0.00059 -0.00028 -0.00087 2.01922 A10 1.90792 -0.00048 -0.00057 0.00023 -0.00035 1.90757 A11 1.89426 0.00015 -0.00010 -0.00015 -0.00024 1.89402 A12 1.92059 0.00014 -0.00048 0.00052 0.00004 1.92063 A13 1.93863 0.00040 -0.00059 0.00000 -0.00060 1.93803 A14 1.93269 -0.00017 0.00154 -0.00034 0.00120 1.93390 A15 1.86915 -0.00002 0.00018 -0.00025 -0.00007 1.86908 A16 2.15554 0.00026 -0.00002 -0.00016 -0.00018 2.15536 A17 2.04220 -0.00011 -0.00114 0.00026 -0.00089 2.04131 A18 2.08538 -0.00015 0.00117 -0.00011 0.00106 2.08644 A19 2.11247 0.00007 -0.00079 -0.00016 -0.00095 2.11152 A20 2.05921 -0.00004 0.00101 0.00018 0.00118 2.06039 A21 2.11149 -0.00002 -0.00020 -0.00002 -0.00023 2.11127 A22 2.09071 0.00066 0.00198 -0.00098 0.00096 2.09167 A23 2.04799 0.00021 -0.00008 0.00007 -0.00003 2.04796 A24 2.14435 -0.00087 -0.00175 0.00090 -0.00090 2.14345 A25 2.13441 -0.00076 -0.00080 0.00046 -0.00035 2.13406 A26 2.08146 0.00055 0.00115 -0.00025 0.00089 2.08235 A27 2.06731 0.00020 -0.00035 -0.00021 -0.00054 2.06676 A28 2.08129 -0.00020 0.00074 0.00020 0.00093 2.08222 A29 2.06637 0.00019 -0.00099 -0.00044 -0.00145 2.06493 A30 2.13552 0.00002 0.00028 0.00025 0.00051 2.13603 A31 2.09047 0.00002 -0.00028 -0.00016 -0.00044 2.09004 A32 1.87941 -0.00013 0.00066 0.00008 0.00073 1.88014 A33 1.86669 0.00011 -0.00209 0.00065 -0.00144 1.86525 D1 -2.26267 -0.00016 -0.03029 -0.03783 -0.06812 -2.33079 D2 0.88370 -0.00010 -0.03211 -0.03660 -0.06871 0.81499 D3 1.96572 -0.00020 -0.03017 -0.03841 -0.06858 1.89714 D4 -1.17110 -0.00014 -0.03198 -0.03718 -0.06916 -1.24026 D5 -0.14178 -0.00013 -0.02914 -0.03640 -0.06554 -0.20733 D6 3.00458 -0.00007 -0.03096 -0.03517 -0.06612 2.93846 D7 3.11628 -0.00009 0.00220 -0.00085 0.00129 3.11757 D8 -0.00813 -0.00007 -0.00034 -0.00007 -0.00040 -0.00853 D9 -0.02357 -0.00000 0.00106 -0.00036 0.00065 -0.02292 D10 3.13520 0.00001 -0.00148 0.00042 -0.00104 3.13416 D11 0.00570 0.00003 -0.00008 0.00038 0.00029 0.00599 D12 -3.13757 -0.00005 0.00102 -0.00009 0.00090 -3.13667 D13 2.10209 0.00040 0.01677 0.00247 0.01924 2.12132 D14 -1.05768 0.00039 0.01940 0.00163 0.02104 -1.03664 D15 -0.01484 0.00011 0.01791 0.00242 0.02033 0.00548 D16 3.10858 0.00011 0.02054 0.00158 0.02212 3.13070 D17 -2.05499 -0.00003 0.01801 0.00252 0.02053 -2.03446 D18 1.06844 -0.00004 0.02064 0.00168 0.02233 1.09077 D19 3.12866 -0.00012 -0.03762 -0.01963 -0.05725 3.07141 D20 -1.06471 0.00001 -0.03848 -0.01967 -0.05815 -1.12286 D21 1.00985 0.00013 -0.03764 -0.02021 -0.05784 0.95201 D22 -3.11336 -0.00012 0.00401 -0.00081 0.00320 -3.11017 D23 0.02355 -0.00004 0.00392 -0.00105 0.00287 0.02643 D24 0.04102 0.00002 0.00404 0.00002 0.00406 0.04507 D25 -3.10525 0.00010 0.00395 -0.00022 0.00373 -3.10152 D26 -3.13880 0.00006 -0.00173 0.00132 -0.00040 -3.13920 D27 0.00413 -0.00002 0.00022 0.00119 0.00141 0.00554 D28 -0.00212 -0.00000 0.00015 0.00005 0.00020 -0.00192 D29 3.14081 -0.00008 0.00210 -0.00008 0.00201 -3.14037 D30 3.13650 -0.00006 0.00199 -0.00159 0.00040 3.13690 D31 -0.00032 0.00000 0.00018 -0.00036 -0.00018 -0.00050 D32 -3.14100 0.00015 0.00056 -0.00048 0.00009 -3.14092 D33 0.00523 0.00007 0.00064 -0.00024 0.00040 0.00563 D34 0.01834 0.00015 -0.00198 0.00035 -0.00168 0.01666 D35 -3.11861 0.00007 -0.00190 0.00059 -0.00136 -3.11998 D36 -3.13758 -0.00011 -0.00048 0.00048 -0.00001 -3.13759 D37 0.00262 -0.00003 -0.00250 0.00062 -0.00189 0.00073 D38 -0.00048 -0.00003 -0.00056 0.00025 -0.00032 -0.00080 D39 3.13972 0.00005 -0.00258 0.00039 -0.00220 3.13751 D40 3.12664 0.00008 -0.00448 0.00130 -0.00317 3.12348 D41 -0.01357 -0.00000 -0.00246 0.00117 -0.00130 -0.01487 Item Value Threshold Converged? Maximum Force 0.000868 0.002500 YES RMS Force 0.000251 0.001667 YES Maximum Displacement 0.123868 0.010000 NO RMS Displacement 0.026696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.681493 0.000000 3 C 5.795971 2.506684 0.000000 4 C 5.033878 3.763082 3.019915 0.000000 5 C 1.507023 2.312331 4.290845 3.785622 0.000000 6 C 4.290383 1.386060 1.509807 2.526642 2.783867 7 C 3.836322 2.395835 2.571675 1.466238 2.446170 8 C 2.549121 2.727675 3.843291 2.484857 1.421681 9 N 2.432609 1.345266 3.773600 4.263835 1.328136 10 O 6.463432 3.478106 1.428621 3.036196 4.990031 11 O 2.836527 4.068844 4.983688 2.853721 2.374062 12 O 5.253735 4.776520 4.252983 1.233976 4.265431 13 H 1.094424 3.951382 6.219637 5.765737 2.140487 14 H 1.096944 4.070933 6.249892 5.612080 2.148782 15 H 1.090867 4.465840 6.318018 5.023137 2.161144 16 H 4.497887 1.089179 2.708487 4.666926 3.269490 17 H 6.171012 2.553824 1.099640 4.092547 4.710152 18 H 6.275789 3.205465 1.102489 3.035791 4.792343 19 H 5.988040 4.105531 2.623333 1.101645 4.640873 20 H 7.401543 4.271094 1.956311 3.742684 5.915712 21 H 3.822503 4.498176 4.898085 2.283351 3.190253 6 7 8 9 10 6 C 0.000000 7 C 1.418694 0.000000 8 C 2.432460 1.412922 0.000000 9 N 2.414181 2.798131 2.393370 0.000000 10 O 2.397074 3.027988 4.343580 4.639669 0.000000 11 O 3.681740 2.415167 1.343075 3.592625 5.313237 12 O 3.660975 2.381054 2.846262 5.031587 4.174528 13 H 4.759482 4.504117 3.328542 2.651951 7.064394 14 H 4.774423 4.411447 3.194299 2.820330 6.772250 15 H 4.818664 4.062152 2.657991 3.338758 6.910112 16 H 2.149648 3.395094 3.815791 2.065563 3.730215 17 H 2.131522 3.449750 4.562461 3.898866 2.092425 18 H 2.153144 2.900068 4.205509 4.392141 2.091715 19 H 2.732290 2.197278 3.458497 4.882091 2.397807 20 H 3.233459 3.907004 5.262691 5.502139 0.970550 21 H 3.806749 2.400913 1.889759 4.281628 5.071475 11 12 13 14 15 11 O 0.000000 12 O 2.601970 0.000000 13 H 3.708107 6.053323 0.000000 14 H 3.464993 5.844271 1.763192 0.000000 15 H 2.401478 4.984275 1.785699 1.775181 0.000000 16 H 5.155693 5.755096 4.606352 4.786692 5.381061 17 H 5.804061 5.325329 6.466514 6.559652 6.835608 18 H 5.226752 4.196152 6.632866 6.874586 6.693600 19 H 3.951539 2.019143 6.672693 6.535488 6.066290 20 H 6.206766 4.834507 7.964499 7.726697 7.849997 21 H 0.995597 1.707789 4.672319 4.426916 3.377289 16 17 18 19 20 16 H 0.000000 17 H 2.286430 0.000000 18 H 3.439218 1.771229 0.000000 19 H 4.832026 3.718350 2.493984 0.000000 20 H 4.368562 2.361328 2.299468 2.900624 0.000000 21 H 5.579159 5.839611 5.026458 3.365099 5.899380 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.333205 -0.606079 0.174949 2 6 0 -0.080531 -1.945424 -0.150563 3 6 0 -2.419329 -1.068507 -0.361515 4 6 0 -1.147888 1.663106 -0.157527 5 6 0 1.833096 -0.661736 0.041924 6 6 0 -0.933474 -0.854046 -0.201027 7 6 0 -0.347606 0.435229 -0.116051 8 6 0 1.056862 0.528808 0.006669 9 7 0 1.256893 -1.855797 -0.036531 10 8 0 -3.103821 -0.476941 0.744143 11 8 0 1.694858 1.707841 0.088481 12 8 0 -0.659758 2.795732 -0.117743 13 1 0 3.793721 -1.280986 -0.553192 14 1 0 3.638472 -0.948446 1.171384 15 1 0 3.711945 0.406077 0.026334 16 1 0 -0.483146 -2.955992 -0.205001 17 1 0 -2.612622 -2.149811 -0.412780 18 1 0 -2.763385 -0.632364 -1.313821 19 1 0 -2.241660 1.544677 -0.214615 20 1 0 -4.056811 -0.571264 0.586407 21 1 0 0.998989 2.417526 0.030795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3252605 0.8286582 0.5272827 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.1063000157 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673147100 A.U. after 11 cycles Convg = 0.8587D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001789820 RMS 0.000325261 Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.01D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00040 0.00406 0.01142 0.01552 0.01636 Eigenvalues --- 0.01835 0.01962 0.01999 0.02085 0.02184 Eigenvalues --- 0.02255 0.02944 0.05385 0.07117 0.07327 Eigenvalues --- 0.07640 0.07682 0.08479 0.11429 0.14061 Eigenvalues --- 0.15783 0.15989 0.16012 0.16042 0.16070 Eigenvalues --- 0.16648 0.20758 0.22816 0.23501 0.23677 Eigenvalues --- 0.24692 0.25043 0.25567 0.26314 0.29389 Eigenvalues --- 0.33750 0.34341 0.34505 0.34600 0.34653 Eigenvalues --- 0.34697 0.35031 0.38258 0.41539 0.42938 Eigenvalues --- 0.43278 0.43875 0.44338 0.46983 0.51333 Eigenvalues --- 0.52092 0.53945 0.56693 0.71432 0.79621 Eigenvalues --- 0.90916 0.971571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.579 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.15415 1.31337 0.74011 -1.20763 Cosine: 0.836 > 0.500 Length: 0.481 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01147803 RMS(Int)= 0.00012768 Iteration 2 RMS(Cart)= 0.00013189 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84786 -0.00016 0.00014 -0.00040 -0.00026 2.84760 R2 2.06816 -0.00003 0.00017 -0.00056 -0.00040 2.06776 R3 2.07292 -0.00000 -0.00014 0.00044 0.00030 2.07322 R4 2.06144 0.00010 -0.00013 0.00024 0.00010 2.06154 R5 2.61927 0.00036 0.00012 -0.00032 -0.00021 2.61907 R6 2.54218 -0.00024 -0.00007 0.00054 0.00047 2.54265 R7 2.05825 -0.00039 -0.00001 -0.00022 -0.00022 2.05803 R8 2.85312 -0.00033 -0.00063 0.00059 -0.00004 2.85309 R9 2.69970 0.00015 -0.00040 0.00051 0.00012 2.69982 R10 2.07802 -0.00004 0.00000 0.00016 0.00016 2.07818 R11 2.08340 -0.00007 0.00010 -0.00012 -0.00002 2.08338 R12 2.77079 -0.00057 0.00033 -0.00092 -0.00060 2.77019 R13 2.33188 0.00034 -0.00017 0.00032 0.00015 2.33203 R14 2.08181 -0.00117 0.00015 0.00004 0.00019 2.08200 R15 2.68659 -0.00010 -0.00007 0.00033 0.00027 2.68685 R16 2.50981 0.00044 0.00021 -0.00039 -0.00018 2.50963 R17 2.68094 -0.00062 -0.00036 0.00067 0.00031 2.68125 R18 2.67004 0.00051 -0.00056 -0.00013 -0.00069 2.66935 R19 2.53804 -0.00153 -0.00018 0.00033 0.00015 2.53819 R20 1.83407 -0.00022 -0.00004 0.00012 0.00008 1.83415 R21 1.88141 -0.00179 -0.00049 0.00142 0.00094 1.88234 A1 1.91490 0.00006 0.00003 -0.00104 -0.00101 1.91389 A2 1.92375 0.00001 -0.00011 0.00096 0.00085 1.92460 A3 1.94748 0.00012 0.00004 -0.00006 -0.00002 1.94746 A4 1.87003 0.00005 -0.00021 0.00065 0.00044 1.87047 A5 1.91288 -0.00007 -0.00083 0.00220 0.00137 1.91425 A6 1.89307 -0.00017 0.00107 -0.00267 -0.00160 1.89147 A7 2.16810 -0.00012 -0.00053 0.00047 -0.00006 2.16804 A8 2.09587 -0.00001 0.00039 0.00010 0.00048 2.09635 A9 2.01922 0.00013 0.00014 -0.00057 -0.00043 2.01880 A10 1.90757 0.00012 -0.00198 0.00142 -0.00056 1.90701 A11 1.89402 0.00000 0.00101 -0.00086 0.00016 1.89417 A12 1.92063 0.00007 0.00004 0.00059 0.00064 1.92127 A13 1.93803 0.00011 0.00051 -0.00051 0.00000 1.93803 A14 1.93390 -0.00032 0.00012 -0.00001 0.00011 1.93400 A15 1.86908 0.00002 0.00037 -0.00069 -0.00032 1.86876 A16 2.15536 0.00001 0.00001 -0.00056 -0.00055 2.15481 A17 2.04131 0.00014 -0.00004 0.00027 0.00024 2.04155 A18 2.08644 -0.00016 0.00001 0.00029 0.00030 2.08674 A19 2.11152 0.00003 0.00047 -0.00047 0.00000 2.11152 A20 2.06039 -0.00003 -0.00016 0.00041 0.00025 2.06064 A21 2.11127 -0.00001 -0.00032 0.00006 -0.00025 2.11101 A22 2.09167 -0.00006 0.00083 -0.00111 -0.00028 2.09138 A23 2.04796 0.00010 0.00031 -0.00024 0.00007 2.04803 A24 2.14345 -0.00004 -0.00114 0.00137 0.00023 2.14368 A25 2.13406 0.00007 -0.00047 0.00052 0.00005 2.13411 A26 2.08235 -0.00023 0.00046 -0.00032 0.00014 2.08249 A27 2.06676 0.00017 0.00001 -0.00020 -0.00019 2.06658 A28 2.08222 -0.00021 0.00018 0.00024 0.00042 2.08264 A29 2.06493 0.00032 0.00059 -0.00109 -0.00050 2.06442 A30 2.13603 -0.00012 -0.00077 0.00085 0.00008 2.13611 A31 2.09004 0.00007 0.00033 -0.00033 0.00000 2.09004 A32 1.88014 -0.00021 -0.00074 0.00143 0.00069 1.88083 A33 1.86525 0.00018 -0.00170 0.00206 0.00036 1.86560 D1 -2.33079 -0.00023 0.02155 -0.05163 -0.03009 -2.36088 D2 0.81499 -0.00012 0.02127 -0.05109 -0.02982 0.78517 D3 1.89714 -0.00032 0.02184 -0.05237 -0.03053 1.86661 D4 -1.24026 -0.00022 0.02156 -0.05182 -0.03026 -1.27052 D5 -0.20733 -0.00019 0.02054 -0.04960 -0.02906 -0.23639 D6 2.93846 -0.00009 0.02026 -0.04905 -0.02880 2.90966 D7 3.11757 -0.00012 -0.00216 0.00318 0.00103 3.11860 D8 -0.00853 -0.00003 -0.00158 0.00159 0.00000 -0.00853 D9 -0.02292 -0.00004 -0.00210 0.00281 0.00072 -0.02219 D10 3.13416 0.00006 -0.00152 0.00122 -0.00031 3.13386 D11 0.00599 0.00005 0.00069 -0.00073 -0.00005 0.00594 D12 -3.13667 -0.00004 0.00063 -0.00038 0.00025 -3.13641 D13 2.12132 0.00022 0.00120 0.00709 0.00829 2.12961 D14 -1.03664 0.00012 0.00062 0.00876 0.00938 -1.02726 D15 0.00548 0.00001 0.00116 0.00737 0.00853 0.01401 D16 3.13070 -0.00009 0.00058 0.00904 0.00962 3.14032 D17 -2.03446 -0.00005 0.00010 0.00837 0.00847 -2.02599 D18 1.09077 -0.00016 -0.00048 0.01004 0.00956 1.10032 D19 3.07141 0.00014 0.00509 -0.02581 -0.02072 3.05069 D20 -1.12286 0.00029 0.00539 -0.02628 -0.02089 -1.14374 D21 0.95201 0.00018 0.00626 -0.02748 -0.02122 0.93079 D22 -3.11017 -0.00009 0.00417 -0.00612 -0.00195 -3.11212 D23 0.02643 -0.00007 0.00398 -0.00503 -0.00105 0.02538 D24 0.04507 -0.00005 0.00535 -0.00631 -0.00095 0.04412 D25 -3.10152 -0.00004 0.00516 -0.00522 -0.00006 -3.10158 D26 -3.13920 0.00011 -0.00007 0.00052 0.00045 -3.13875 D27 0.00554 -0.00002 -0.00013 0.00085 0.00072 0.00626 D28 -0.00192 0.00000 0.00022 -0.00004 0.00017 -0.00175 D29 -3.14037 -0.00013 0.00016 0.00029 0.00045 -3.13992 D30 3.13690 -0.00014 0.00031 -0.00062 -0.00031 3.13659 D31 -0.00050 -0.00003 0.00003 -0.00007 -0.00004 -0.00054 D32 -3.14092 0.00001 0.00155 -0.00053 0.00102 -3.13990 D33 0.00563 -0.00000 0.00174 -0.00161 0.00013 0.00576 D34 0.01666 0.00011 0.00211 -0.00215 -0.00004 0.01662 D35 -3.11998 0.00010 0.00230 -0.00323 -0.00093 -3.12091 D36 -3.13759 -0.00000 -0.00093 -0.00014 -0.00107 -3.13866 D37 0.00073 0.00014 -0.00087 -0.00049 -0.00136 -0.00063 D38 -0.00080 0.00001 -0.00112 0.00091 -0.00021 -0.00101 D39 3.13751 0.00016 -0.00106 0.00056 -0.00050 3.13702 D40 3.12348 0.00015 -0.00244 0.00446 0.00202 3.12550 D41 -0.01487 0.00001 -0.00249 0.00480 0.00230 -0.01257 Item Value Threshold Converged? Maximum Force 0.001790 0.002500 YES RMS Force 0.000325 0.001667 YES Maximum Displacement 0.054175 0.010000 NO RMS Displacement 0.011479 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.681654 0.000000 3 C 5.795902 2.506370 0.000000 4 C 5.033387 3.762859 3.020250 0.000000 5 C 1.506885 2.312465 4.290899 3.785447 0.000000 6 C 4.290329 1.385951 1.509788 2.526543 2.783944 7 C 3.836152 2.395934 2.571959 1.465923 2.446280 8 C 2.549122 2.727471 3.843067 2.484370 1.421822 9 N 2.432591 1.345513 3.773578 4.263643 1.328041 10 O 6.462568 3.480751 1.428683 3.027220 4.989377 11 O 2.836025 4.068703 4.983749 2.853489 2.373897 12 O 5.252539 4.776083 4.253460 1.234055 4.264710 13 H 1.094214 3.943866 6.218065 5.774091 2.139475 14 H 1.097103 4.080710 6.251569 5.599029 2.149394 15 H 1.090922 4.464251 6.317598 5.025642 2.161049 16 H 4.497717 1.089060 2.708466 4.666884 3.269293 17 H 6.171136 2.553647 1.099726 4.092931 4.710342 18 H 6.276451 3.202640 1.102480 3.044014 4.793111 19 H 5.987788 4.105516 2.623854 1.101746 4.640931 20 H 7.400609 4.277352 1.956861 3.724034 5.914873 21 H 3.822597 4.498760 4.898782 2.283408 3.190845 6 7 8 9 10 6 C 0.000000 7 C 1.418858 0.000000 8 C 2.432153 1.412557 0.000000 9 N 2.414266 2.798254 2.393241 0.000000 10 O 2.396634 3.023426 4.339773 4.641564 0.000000 11 O 3.681625 2.414965 1.343154 3.592362 5.308192 12 O 3.660778 2.380490 2.845346 5.030963 4.164949 13 H 4.758176 4.508997 3.335891 2.641217 7.061205 14 H 4.775672 4.403990 3.183559 2.833416 6.769850 15 H 4.818424 4.063704 2.660905 3.336511 6.912591 16 H 2.149746 3.395263 3.815453 2.065412 3.735701 17 H 2.131683 3.450168 4.562386 3.898994 2.092545 18 H 2.153582 2.904542 4.208463 4.390525 2.091837 19 H 2.732394 2.197233 3.458181 4.882169 2.387171 20 H 3.232789 3.897898 5.255293 5.506916 0.970593 21 H 3.807298 2.401284 1.890434 4.282160 5.064844 11 12 13 14 15 11 O 0.000000 12 O 2.601053 0.000000 13 H 3.721199 6.065074 0.000000 14 H 3.444637 5.824950 1.763439 0.000000 15 H 2.407046 4.987344 1.786434 1.774331 0.000000 16 H 5.155403 5.754837 4.594708 4.800893 5.378346 17 H 5.804231 5.325891 6.462587 6.564907 6.834727 18 H 5.231266 4.205218 6.635171 6.876424 6.691481 19 H 3.951442 2.019474 6.679584 6.524863 6.068576 20 H 6.195840 4.813786 7.962234 7.726521 7.849383 21 H 0.996094 1.706724 4.686951 4.406171 3.382869 16 17 18 19 20 16 H 0.000000 17 H 2.286481 0.000000 18 H 3.434372 1.771081 0.000000 19 H 4.832292 3.718795 2.503599 0.000000 20 H 4.381093 2.369570 2.293074 2.877538 0.000000 21 H 5.579679 5.840486 5.033235 3.365164 5.884659 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.334303 -0.599733 0.174836 2 6 0 -0.076734 -1.946776 -0.149011 3 6 0 -2.417355 -1.075342 -0.358747 4 6 0 -1.151344 1.659364 -0.157479 5 6 0 1.834469 -0.658998 0.041845 6 6 0 -0.931840 -0.857263 -0.200170 7 6 0 -0.348594 0.433462 -0.116438 8 6 0 1.055375 0.529816 0.005638 9 7 0 1.260776 -1.854241 -0.035385 10 8 0 -3.102149 -0.473807 0.741411 11 8 0 1.691307 1.710172 0.085731 12 8 0 -0.665035 2.792825 -0.116721 13 1 0 3.794345 -1.296999 -0.531907 14 1 0 3.639211 -0.910891 1.181736 15 1 0 3.713454 0.407539 -0.003371 16 1 0 -0.476801 -2.958297 -0.202154 17 1 0 -2.609336 -2.157420 -0.399348 18 1 0 -2.762514 -0.649281 -1.315198 19 1 0 -2.245012 1.538850 -0.214160 20 1 0 -4.055264 -0.553602 0.576318 21 1 0 0.993829 2.419097 0.029570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3265380 0.8289275 0.5274494 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.1984379984 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673164727 A.U. after 10 cycles Convg = 0.7208D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002136319 RMS 0.000370824 Step number 18 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 8.46D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00021 0.00419 0.01113 0.01564 0.01640 Eigenvalues --- 0.01793 0.01943 0.02025 0.02085 0.02227 Eigenvalues --- 0.02312 0.03070 0.05356 0.07029 0.07314 Eigenvalues --- 0.07624 0.07661 0.08695 0.11385 0.14029 Eigenvalues --- 0.15767 0.15990 0.16011 0.16057 0.16077 Eigenvalues --- 0.16763 0.20569 0.22824 0.23556 0.24514 Eigenvalues --- 0.24772 0.25114 0.25455 0.26408 0.29789 Eigenvalues --- 0.33555 0.34280 0.34520 0.34601 0.34653 Eigenvalues --- 0.34724 0.35032 0.38402 0.41404 0.42531 Eigenvalues --- 0.43621 0.44211 0.44544 0.46348 0.51345 Eigenvalues --- 0.52188 0.53960 0.56274 0.70050 0.78901 Eigenvalues --- 0.95090 0.986001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.30944 -0.51377 -0.12749 0.33182 Cosine: 0.997 > 0.500 Length: 0.927 GDIIS step was calculated using 4 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02363879 RMS(Int)= 0.00065893 Iteration 2 RMS(Cart)= 0.00068037 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84760 -0.00015 -0.00007 -0.00068 -0.00075 2.84685 R2 2.06776 -0.00001 0.00016 -0.00099 -0.00083 2.06694 R3 2.07322 -0.00001 -0.00015 0.00077 0.00061 2.07384 R4 2.06154 0.00013 0.00000 0.00044 0.00045 2.06199 R5 2.61907 0.00040 0.00026 -0.00026 -0.00000 2.61907 R6 2.54265 -0.00033 -0.00022 0.00085 0.00063 2.54328 R7 2.05803 -0.00032 -0.00021 -0.00042 -0.00063 2.05739 R8 2.85309 -0.00023 -0.00034 0.00002 -0.00032 2.85277 R9 2.69982 0.00015 0.00024 -0.00007 0.00017 2.69999 R10 2.07818 -0.00008 -0.00012 0.00031 0.00020 2.07838 R11 2.08338 -0.00008 0.00010 -0.00030 -0.00020 2.08318 R12 2.77019 -0.00030 -0.00029 -0.00107 -0.00136 2.76883 R13 2.33203 0.00036 0.00017 0.00028 0.00045 2.33248 R14 2.08200 -0.00133 -0.00069 0.00025 -0.00044 2.08156 R15 2.68685 -0.00020 -0.00008 0.00035 0.00026 2.68712 R16 2.50963 0.00042 0.00023 -0.00024 -0.00001 2.50962 R17 2.68125 -0.00050 -0.00046 0.00063 0.00016 2.68141 R18 2.66935 0.00075 0.00035 -0.00079 -0.00044 2.66891 R19 2.53819 -0.00169 -0.00077 0.00015 -0.00062 2.53757 R20 1.83415 -0.00027 -0.00008 -0.00001 -0.00008 1.83407 R21 1.88234 -0.00214 -0.00079 0.00161 0.00082 1.88316 A1 1.91389 0.00012 0.00047 -0.00212 -0.00165 1.91223 A2 1.92460 -0.00003 -0.00030 0.00196 0.00167 1.92626 A3 1.94746 0.00012 0.00017 -0.00006 0.00011 1.94757 A4 1.87047 0.00005 -0.00007 0.00152 0.00146 1.87193 A5 1.91425 -0.00010 -0.00076 0.00326 0.00250 1.91674 A6 1.89147 -0.00017 0.00046 -0.00448 -0.00402 1.88745 A7 2.16804 -0.00004 -0.00023 0.00001 -0.00022 2.16782 A8 2.09635 -0.00009 0.00005 0.00066 0.00071 2.09706 A9 2.01880 0.00013 0.00017 -0.00067 -0.00050 2.01830 A10 1.90701 0.00047 0.00012 -0.00087 -0.00076 1.90625 A11 1.89417 -0.00010 0.00041 -0.00005 0.00036 1.89454 A12 1.92127 -0.00003 -0.00028 0.00176 0.00148 1.92275 A13 1.93803 -0.00006 0.00036 -0.00016 0.00020 1.93823 A14 1.93400 -0.00037 -0.00074 0.00004 -0.00070 1.93330 A15 1.86876 0.00007 0.00016 -0.00068 -0.00053 1.86823 A16 2.15481 0.00015 -0.00009 0.00002 -0.00008 2.15473 A17 2.04155 0.00010 0.00025 0.00032 0.00057 2.04212 A18 2.08674 -0.00025 -0.00016 -0.00039 -0.00054 2.08619 A19 2.11152 -0.00010 0.00028 -0.00062 -0.00034 2.11118 A20 2.06064 0.00004 -0.00028 0.00095 0.00067 2.06131 A21 2.11101 0.00006 -0.00000 -0.00034 -0.00034 2.11068 A22 2.09138 -0.00024 0.00032 -0.00144 -0.00112 2.09027 A23 2.04803 0.00006 0.00009 0.00023 0.00032 2.04835 A24 2.14368 0.00018 -0.00043 0.00124 0.00081 2.14449 A25 2.13411 0.00028 -0.00018 0.00017 -0.00000 2.13411 A26 2.08249 -0.00037 -0.00003 0.00045 0.00042 2.08291 A27 2.06658 0.00009 0.00021 -0.00062 -0.00041 2.06617 A28 2.08264 -0.00022 -0.00026 0.00087 0.00061 2.08325 A29 2.06442 0.00028 0.00055 -0.00160 -0.00105 2.06337 A30 2.13611 -0.00006 -0.00028 0.00073 0.00044 2.13655 A31 2.09004 0.00005 0.00020 -0.00016 0.00003 2.09007 A32 1.88083 -0.00030 -0.00017 0.00049 0.00032 1.88115 A33 1.86560 -0.00002 0.00020 0.00057 0.00077 1.86637 D1 -2.36088 -0.00025 0.01324 -0.08125 -0.06801 -2.42889 D2 0.78517 -0.00014 0.01370 -0.07987 -0.06617 0.71900 D3 1.86661 -0.00037 0.01322 -0.08300 -0.06979 1.79683 D4 -1.27052 -0.00026 0.01368 -0.08162 -0.06795 -1.33846 D5 -0.23639 -0.00022 0.01272 -0.07863 -0.06592 -0.30231 D6 2.90966 -0.00010 0.01318 -0.07725 -0.06407 2.84559 D7 3.11860 -0.00014 -0.00128 0.00050 -0.00077 3.11783 D8 -0.00853 -0.00001 0.00010 -0.00159 -0.00150 -0.01003 D9 -0.02219 -0.00006 -0.00123 0.00149 0.00026 -0.02193 D10 3.13386 0.00008 0.00015 -0.00061 -0.00046 3.13339 D11 0.00594 0.00005 0.00010 0.00080 0.00091 0.00685 D12 -3.13641 -0.00003 0.00006 -0.00014 -0.00008 -3.13650 D13 2.12961 0.00012 0.00785 0.00089 0.00874 2.13835 D14 -1.02726 -0.00002 0.00640 0.00309 0.00949 -1.01777 D15 0.01401 -0.00003 0.00709 0.00164 0.00873 0.02274 D16 3.14032 -0.00017 0.00564 0.00385 0.00948 -3.13338 D17 -2.02599 -0.00005 0.00682 0.00150 0.00832 -2.01767 D18 1.10032 -0.00019 0.00537 0.00370 0.00907 1.10940 D19 3.05069 0.00024 0.01239 -0.04203 -0.02964 3.02105 D20 -1.14374 0.00038 0.01320 -0.04275 -0.02955 -1.17330 D21 0.93079 0.00020 0.01314 -0.04368 -0.03054 0.90026 D22 -3.11212 -0.00002 -0.00174 -0.00472 -0.00646 -3.11858 D23 0.02538 -0.00004 -0.00177 -0.00274 -0.00452 0.02086 D24 0.04412 -0.00009 -0.00191 -0.00109 -0.00300 0.04112 D25 -3.10158 -0.00011 -0.00195 0.00089 -0.00106 -3.10263 D26 -3.13875 0.00012 0.00026 0.00147 0.00172 -3.13703 D27 0.00626 -0.00003 -0.00039 0.00239 0.00200 0.00826 D28 -0.00175 -0.00000 -0.00022 0.00005 -0.00017 -0.00192 D29 -3.13992 -0.00014 -0.00087 0.00098 0.00011 -3.13981 D30 3.13659 -0.00016 -0.00050 -0.00137 -0.00188 3.13472 D31 -0.00054 -0.00004 -0.00004 0.00001 -0.00003 -0.00057 D32 -3.13990 -0.00006 -0.00039 0.00352 0.00313 -3.13677 D33 0.00576 -0.00003 -0.00035 0.00155 0.00120 0.00696 D34 0.01662 0.00008 0.00102 0.00138 0.00240 0.01902 D35 -3.12091 0.00011 0.00106 -0.00059 0.00048 -3.12043 D36 -3.13866 0.00006 0.00045 -0.00276 -0.00231 -3.14097 D37 -0.00063 0.00021 0.00113 -0.00373 -0.00260 -0.00324 D38 -0.00101 0.00004 0.00041 -0.00085 -0.00044 -0.00145 D39 3.13702 0.00019 0.00109 -0.00182 -0.00073 3.13628 D40 3.12550 0.00012 0.00123 0.00250 0.00372 3.12922 D41 -0.01257 -0.00002 0.00056 0.00345 0.00401 -0.00856 Item Value Threshold Converged? Maximum Force 0.002136 0.002500 YES RMS Force 0.000371 0.001667 YES Maximum Displacement 0.122807 0.010000 NO RMS Displacement 0.023644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.681930 0.000000 3 C 5.795406 2.505410 0.000000 4 C 5.032388 3.762390 3.020902 0.000000 5 C 1.506486 2.312771 4.290774 3.785210 0.000000 6 C 4.290068 1.385950 1.509619 2.525982 2.784062 7 C 3.835788 2.396238 2.572450 1.465204 2.446635 8 C 2.548650 2.727330 3.842885 2.483852 1.421962 9 N 2.432721 1.345846 3.773066 4.263287 1.328035 10 O 6.461932 3.482947 1.428771 3.017498 4.989349 11 O 2.834115 4.068189 4.983934 2.853754 2.372994 12 O 5.251426 4.775947 4.254469 1.234293 4.264554 13 H 1.093777 3.928610 6.214784 5.792500 2.137598 14 H 1.097428 4.102171 6.254844 5.568365 2.150492 15 H 1.091158 4.460153 6.316490 5.033255 2.160955 16 H 4.497555 1.088726 2.707614 4.666435 3.269032 17 H 6.170629 2.552677 1.099830 4.093518 4.710109 18 H 6.277138 3.199788 1.102374 3.053942 4.794020 19 H 5.986900 4.105280 2.625117 1.101516 4.640824 20 H 7.398948 4.284079 1.957121 3.699691 5.913621 21 H 3.821349 4.499573 4.900525 2.284649 3.191052 6 7 8 9 10 6 C 0.000000 7 C 1.418943 0.000000 8 C 2.431729 1.412324 0.000000 9 N 2.414417 2.798611 2.393129 0.000000 10 O 2.395922 3.018995 4.336548 4.643651 0.000000 11 O 3.681177 2.414768 1.342826 3.591495 5.303987 12 O 3.660537 2.379997 2.844984 5.030806 4.153773 13 H 4.756042 4.520040 3.351558 2.619017 7.054796 14 H 4.777737 4.386164 3.157820 2.862890 6.764334 15 H 4.817984 4.068421 2.668534 3.330831 6.921734 16 H 2.149901 3.395454 3.814958 2.065117 3.740475 17 H 2.131882 3.450737 4.562156 3.898380 2.092842 18 H 2.154426 2.909868 4.211949 4.388763 2.091337 19 H 2.732164 2.196779 3.457675 4.882049 2.375786 20 H 3.231045 3.885936 5.245948 5.512265 0.970548 21 H 3.808152 2.402123 1.890990 4.282565 5.059364 11 12 13 14 15 11 O 0.000000 12 O 2.601451 0.000000 13 H 3.748470 6.092177 0.000000 14 H 3.396230 5.780928 1.764297 0.000000 15 H 2.421861 4.998597 1.787839 1.772209 0.000000 16 H 5.154509 5.754657 4.570876 4.832924 5.371503 17 H 5.804197 5.326879 6.452496 6.577745 6.831440 18 H 5.236487 4.216952 6.641906 6.879071 6.684948 19 H 3.951550 2.019170 6.694466 6.499478 6.074929 20 H 6.182348 4.786144 7.956765 7.723721 7.852303 21 H 0.996527 1.707421 4.716872 4.356287 3.396895 16 17 18 19 20 16 H 0.000000 17 H 2.285540 0.000000 18 H 3.429154 1.770735 0.000000 19 H 4.832267 3.719942 2.515291 0.000000 20 H 4.395362 2.380903 2.282647 2.847790 0.000000 21 H 5.580250 5.842114 5.042032 3.366096 5.866891 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.335264 -0.592801 0.174726 2 6 0 -0.073098 -1.948284 -0.145191 3 6 0 -2.414911 -1.083127 -0.356128 4 6 0 -1.154848 1.655221 -0.157276 5 6 0 1.836066 -0.656257 0.041002 6 6 0 -0.930136 -0.860406 -0.198682 7 6 0 -0.349583 0.431788 -0.117482 8 6 0 1.054096 0.530782 0.003112 9 7 0 1.264673 -1.852788 -0.033162 10 8 0 -3.100984 -0.470322 0.737105 11 8 0 1.688460 1.711820 0.080016 12 8 0 -0.671271 2.789938 -0.112025 13 1 0 3.793359 -1.338676 -0.481146 14 1 0 3.637601 -0.833070 1.201961 15 1 0 3.718419 0.399385 -0.068963 16 1 0 -0.470544 -2.960606 -0.195859 17 1 0 -2.605155 -2.165997 -0.384869 18 1 0 -2.761587 -0.668587 -1.316961 19 1 0 -2.248079 1.532817 -0.213866 20 1 0 -4.053382 -0.529265 0.559826 21 1 0 0.989923 2.420535 0.026761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3281840 0.8291905 0.5275885 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.3061527790 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673229421 A.U. after 11 cycles Convg = 0.4527D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002438711 RMS 0.000419418 Step number 19 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.74D-01 DXMaxT set to 5.22D-01 Eigenvalues --- -1.74859 0.00001 0.00331 0.00565 0.01377 Eigenvalues --- 0.01564 0.01702 0.01919 0.02010 0.02086 Eigenvalues --- 0.02235 0.02591 0.03181 0.05281 0.07123 Eigenvalues --- 0.07292 0.07540 0.07660 0.10396 0.11933 Eigenvalues --- 0.14508 0.15905 0.15987 0.16006 0.16055 Eigenvalues --- 0.16390 0.16412 0.20653 0.22658 0.23509 Eigenvalues --- 0.24546 0.25003 0.25183 0.26470 0.29014 Eigenvalues --- 0.31953 0.33989 0.34204 0.34589 0.34606 Eigenvalues --- 0.34653 0.34902 0.35764 0.38041 0.39848 Eigenvalues --- 0.41797 0.43431 0.44162 0.44831 0.48552 Eigenvalues --- 0.51220 0.52042 0.53920 0.63643 0.69014 Eigenvalues --- 0.77201 0.959641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.748585 Eigenvector: 1 R1 0.04213 R2 0.01800 R3 0.00108 R4 0.02481 R5 -0.03055 R6 -0.04840 R7 0.14671 R8 0.14825 R9 0.05874 R10 -0.03240 R11 0.02918 R12 0.28030 R13 -0.07633 R14 0.05475 R15 -0.08494 R16 -0.08766 R17 0.15466 R18 0.00131 R19 0.12201 R20 0.02193 R21 -0.12997 A1 0.05092 A2 -0.03886 A3 -0.03682 A4 0.01160 A5 -0.01357 A6 0.02797 A7 0.10822 A8 -0.09788 A9 -0.01028 A10 0.37237 A11 -0.10878 A12 -0.18929 A13 -0.19408 A14 0.03757 A15 0.06690 A16 -0.07963 A17 -0.00625 A18 0.09019 A19 -0.17680 A20 0.11180 A21 0.06506 A22 -0.02457 A23 -0.09839 A24 0.12255 A25 0.30159 A26 -0.27996 A27 -0.02172 A28 0.00618 A29 0.02332 A30 -0.02944 A31 -0.05901 A32 0.01654 A33 -0.19991 D1 -0.02635 D2 -0.03693 D3 -0.04824 D4 -0.05882 D5 -0.03299 D6 -0.04358 D7 0.01282 D8 0.04435 D9 -0.02191 D10 0.00962 D11 -0.01091 D12 0.02231 D13 -0.12316 D14 -0.15839 D15 -0.04489 D16 -0.08011 D17 0.04434 D18 0.00911 D19 0.09757 D20 0.08138 D21 0.06429 D22 0.21448 D23 0.16523 D24 -0.06554 D25 -0.11478 D26 -0.02235 D27 -0.03824 D28 -0.01133 D29 -0.02722 D30 0.00380 D31 -0.00587 D32 -0.10857 D33 -0.05947 D34 -0.07466 D35 -0.02556 D36 0.09106 D37 0.10777 D38 0.04415 D39 0.06086 D40 0.00688 D41 -0.00962 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 4.03045 -3.03045 Cosine: 0.908 > 0.500 Length: 1.716 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.522) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.07113484 RMS(Int)= 0.00659201 Iteration 2 RMS(Cart)= 0.00721822 RMS(Int)= 0.00005988 Iteration 3 RMS(Cart)= 0.00007283 RMS(Int)= 0.00001146 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84685 -0.00009 -0.00127 -0.00280 -0.00407 2.84277 R2 2.06694 0.00002 -0.00139 -0.00114 -0.00253 2.06441 R3 2.07384 -0.00001 0.00103 0.00063 0.00166 2.07550 R4 2.06199 0.00017 0.00075 0.00168 0.00243 2.06442 R5 2.61907 0.00038 -0.00001 0.00247 0.00246 2.62152 R6 2.54328 -0.00042 0.00106 -0.00072 0.00034 2.54362 R7 2.05739 -0.00013 -0.00106 -0.00301 -0.00407 2.05332 R8 2.85277 -0.00002 -0.00054 -0.00266 -0.00320 2.84957 R9 2.69999 0.00024 0.00028 0.00184 0.00213 2.70211 R10 2.07838 -0.00013 0.00033 -0.00036 -0.00003 2.07834 R11 2.08318 -0.00004 -0.00034 -0.00044 -0.00078 2.08241 R12 2.76883 0.00009 -0.00229 -0.00516 -0.00745 2.76138 R13 2.33248 0.00024 0.00076 0.00221 0.00297 2.33545 R14 2.08156 -0.00131 -0.00073 -0.00666 -0.00739 2.07417 R15 2.68712 -0.00034 0.00045 -0.00088 -0.00043 2.68669 R16 2.50962 0.00031 -0.00002 0.00205 0.00203 2.51165 R17 2.68141 -0.00028 0.00027 -0.00293 -0.00266 2.67876 R18 2.66891 0.00075 -0.00074 0.00322 0.00248 2.67139 R19 2.53757 -0.00156 -0.00105 -0.00747 -0.00851 2.52906 R20 1.83407 -0.00025 -0.00014 -0.00104 -0.00118 1.83289 R21 1.88316 -0.00244 0.00138 -0.00512 -0.00374 1.87943 A1 1.91223 0.00019 -0.00279 -0.00076 -0.00355 1.90869 A2 1.92626 -0.00008 0.00281 0.00241 0.00523 1.93149 A3 1.94757 0.00008 0.00019 0.00171 0.00190 1.94947 A4 1.87193 0.00007 0.00246 0.00442 0.00688 1.87881 A5 1.91674 -0.00012 0.00421 0.00116 0.00537 1.92211 A6 1.88745 -0.00014 -0.00677 -0.00889 -0.01566 1.87179 A7 2.16782 0.00010 -0.00037 -0.00184 -0.00223 2.16559 A8 2.09706 -0.00022 0.00120 0.00137 0.00257 2.09964 A9 2.01830 0.00011 -0.00084 0.00046 -0.00038 2.01792 A10 1.90625 0.00099 -0.00127 -0.00049 -0.00177 1.90449 A11 1.89454 -0.00024 0.00061 0.00301 0.00362 1.89815 A12 1.92275 -0.00027 0.00249 0.00323 0.00571 1.92846 A13 1.93823 -0.00032 0.00034 0.00281 0.00315 1.94138 A14 1.93330 -0.00034 -0.00118 -0.00770 -0.00888 1.92442 A15 1.86823 0.00016 -0.00089 -0.00060 -0.00150 1.86673 A16 2.15473 0.00003 -0.00013 0.00054 0.00036 2.15509 A17 2.04212 0.00011 0.00096 0.00379 0.00470 2.04682 A18 2.08619 -0.00013 -0.00092 -0.00451 -0.00547 2.08072 A19 2.11118 -0.00033 -0.00057 0.00008 -0.00052 2.11066 A20 2.06131 0.00019 0.00112 0.00031 0.00140 2.06271 A21 2.11068 0.00014 -0.00057 -0.00044 -0.00103 2.10965 A22 2.09027 -0.00030 -0.00188 -0.00379 -0.00568 2.08459 A23 2.04835 -0.00009 0.00054 0.00138 0.00191 2.05026 A24 2.14449 0.00039 0.00136 0.00234 0.00370 2.14819 A25 2.13411 0.00073 -0.00001 0.00003 0.00001 2.13411 A26 2.08291 -0.00080 0.00071 -0.00004 0.00065 2.08356 A27 2.06617 0.00006 -0.00069 0.00002 -0.00068 2.06548 A28 2.08325 -0.00020 0.00103 -0.00043 0.00061 2.08386 A29 2.06337 0.00034 -0.00177 0.00020 -0.00158 2.06179 A30 2.13655 -0.00014 0.00075 0.00024 0.00098 2.13753 A31 2.09007 -0.00002 0.00006 0.00126 0.00132 2.09140 A32 1.88115 -0.00028 0.00054 -0.00170 -0.00116 1.87998 A33 1.86637 -0.00030 0.00130 0.00530 0.00660 1.87298 D1 -2.42889 -0.00028 -0.11462 -0.09703 -0.21165 -2.64054 D2 0.71900 -0.00018 -0.11151 -0.08723 -0.19874 0.52026 D3 1.79683 -0.00044 -0.11761 -0.10342 -0.22104 1.57579 D4 -1.33846 -0.00033 -0.11451 -0.09362 -0.20813 -1.54660 D5 -0.30231 -0.00026 -0.11109 -0.09495 -0.20604 -0.50835 D6 2.84559 -0.00015 -0.10798 -0.08516 -0.19313 2.65245 D7 3.11783 -0.00013 -0.00130 -0.01239 -0.01368 3.10415 D8 -0.01003 0.00004 -0.00252 -0.00662 -0.00914 -0.01917 D9 -0.02193 -0.00008 0.00044 -0.00587 -0.00542 -0.02736 D10 3.13339 0.00009 -0.00078 -0.00011 -0.00089 3.13251 D11 0.00685 0.00004 0.00153 0.00438 0.00591 0.01276 D12 -3.13650 -0.00001 -0.00014 -0.00186 -0.00199 -3.13849 D13 2.13835 -0.00003 0.01472 0.02692 0.04164 2.17999 D14 -1.01777 -0.00022 0.01600 0.02081 0.03682 -0.98095 D15 0.02274 -0.00009 0.01471 0.02195 0.03666 0.05939 D16 -3.13338 -0.00027 0.01598 0.01584 0.03183 -3.10155 D17 -2.01767 0.00001 0.01402 0.01910 0.03310 -1.98457 D18 1.10940 -0.00018 0.01529 0.01299 0.02828 1.13768 D19 3.02105 0.00036 -0.04995 0.02772 -0.02223 2.99881 D20 -1.17330 0.00050 -0.04980 0.03287 -0.01693 -1.19023 D21 0.90026 0.00027 -0.05146 0.02895 -0.02252 0.87773 D22 -3.11858 0.00023 -0.01089 -0.03328 -0.04416 3.12045 D23 0.02086 0.00015 -0.00761 -0.02628 -0.03389 -0.01303 D24 0.04112 -0.00017 -0.00506 -0.02131 -0.02636 0.01476 D25 -3.10263 -0.00025 -0.00178 -0.01431 -0.01609 -3.11872 D26 -3.13703 0.00009 0.00290 0.00788 0.01077 -3.12626 D27 0.00826 -0.00007 0.00337 0.00413 0.00750 0.01576 D28 -0.00192 -0.00001 -0.00029 -0.00220 -0.00248 -0.00440 D29 -3.13981 -0.00018 0.00018 -0.00594 -0.00575 3.13762 D30 3.13472 -0.00016 -0.00316 -0.00958 -0.01275 3.12197 D31 -0.00057 -0.00005 -0.00006 0.00022 0.00015 -0.00042 D32 -3.13677 -0.00019 0.00528 0.01120 0.01648 -3.12029 D33 0.00696 -0.00010 0.00203 0.00427 0.00631 0.01327 D34 0.01902 -0.00000 0.00405 0.01721 0.02127 0.04030 D35 -3.12043 0.00008 0.00080 0.01028 0.01110 -3.10933 D36 -3.14097 0.00017 -0.00389 -0.00690 -0.01078 3.13143 D37 -0.00324 0.00034 -0.00438 -0.00299 -0.00737 -0.01061 D38 -0.00145 0.00009 -0.00074 -0.00018 -0.00091 -0.00236 D39 3.13628 0.00026 -0.00123 0.00373 0.00250 3.13878 D40 3.12922 0.00014 0.00627 0.01860 0.02487 -3.12909 D41 -0.00856 -0.00003 0.00676 0.01474 0.02150 0.01295 Item Value Threshold Converged? Maximum Force 0.002439 0.002500 YES RMS Force 0.000419 0.001667 YES Maximum Displacement 0.378348 0.010000 NO RMS Displacement 0.073773 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.682014 0.000000 3 C 5.791436 2.500908 0.000000 4 C 5.028017 3.759651 3.021473 0.000000 5 C 1.504331 2.314741 4.288985 3.782821 0.000000 6 C 4.288315 1.387250 1.507926 2.521291 2.784497 7 C 3.834807 2.397529 2.572306 1.461261 2.448008 8 C 2.546188 2.728693 3.842521 2.482031 1.421735 9 N 2.432749 1.346023 3.768684 4.259823 1.329110 10 O 6.465209 3.495445 1.429896 2.974710 4.995341 11 O 2.828229 4.064985 4.981202 2.852717 2.367854 12 O 5.247512 4.775065 4.256943 1.235865 4.262941 13 H 1.092437 3.889487 6.203989 5.839083 2.132132 14 H 1.098307 4.165575 6.261047 5.464144 2.153021 15 H 1.092442 4.444101 6.313696 5.073442 2.161371 16 H 4.495705 1.086570 2.702904 4.662504 3.268627 17 H 6.167988 2.549699 1.099811 4.093044 4.709716 18 H 6.273767 3.187663 1.101963 3.090053 4.791941 19 H 5.981677 4.104745 2.631391 1.097604 4.638472 20 H 7.398850 4.294463 1.956879 3.655958 5.915799 21 H 3.814385 4.501601 4.906192 2.291127 3.188357 6 7 8 9 10 6 C 0.000000 7 C 1.417537 0.000000 8 C 2.431153 1.413639 0.000000 9 N 2.414302 2.799131 2.393158 0.000000 10 O 2.393924 3.002234 4.329642 4.656613 0.000000 11 O 3.676608 2.412662 1.338321 3.586930 5.288023 12 O 3.657738 2.378020 2.843646 5.028913 4.101877 13 H 4.750947 4.549355 3.391196 2.561358 7.038760 14 H 4.779987 4.325910 3.071581 2.952821 6.756021 15 H 4.819534 4.094980 2.705396 3.306546 6.956356 16 H 2.150838 3.395061 3.814118 2.063284 3.761727 17 H 2.133058 3.451370 4.562591 3.895602 2.096012 18 H 2.156763 2.926161 4.221714 4.376767 2.085728 19 H 2.730357 2.193168 3.454807 4.879821 2.329240 20 H 3.226938 3.866551 5.234893 5.522518 0.969924 21 H 3.809764 2.405618 1.890097 4.281525 5.037376 11 12 13 14 15 11 O 0.000000 12 O 2.602082 0.000000 13 H 3.817676 6.163342 0.000000 14 H 3.235296 5.629514 1.768387 0.000000 15 H 2.495070 5.059265 1.791156 1.763841 0.000000 16 H 5.149055 5.752296 4.508627 4.929097 5.342413 17 H 5.801369 5.328059 6.425441 6.614801 6.820451 18 H 5.249691 4.263650 6.658569 6.877596 6.665080 19 H 3.947203 2.014035 6.730383 6.413161 6.106010 20 H 6.161725 4.732528 7.941310 7.716954 7.875750 21 H 0.994549 1.713304 4.791770 4.184278 3.465463 16 17 18 19 20 16 H 0.000000 17 H 2.282750 0.000000 18 H 3.408438 1.769405 0.000000 19 H 4.831839 3.724566 2.560004 0.000000 20 H 4.416803 2.389455 2.267117 2.799604 0.000000 21 H 5.580423 5.847032 5.074095 3.368131 5.841245 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.338944 -0.568941 0.172891 2 6 0 -0.059865 -1.954254 -0.120760 3 6 0 -2.403451 -1.111360 -0.348080 4 6 0 -1.166384 1.638686 -0.157797 5 6 0 1.842910 -0.645339 0.034846 6 6 0 -0.923508 -0.870700 -0.187792 7 6 0 -0.352891 0.425300 -0.123046 8 6 0 1.052050 0.535220 -0.011540 9 7 0 1.278123 -1.847220 -0.020210 10 8 0 -3.102984 -0.446991 0.707320 11 8 0 1.677500 1.716664 0.052525 12 8 0 -0.694400 2.778297 -0.081114 13 1 0 3.791529 -1.442411 -0.302121 14 1 0 3.631422 -0.576656 1.231511 15 1 0 3.738823 0.347623 -0.266924 16 1 0 -0.448601 -2.968236 -0.157644 17 1 0 -2.589614 -2.195131 -0.328885 18 1 0 -2.750413 -0.742975 -1.326973 19 1 0 -2.254813 1.512838 -0.222751 20 1 0 -4.051752 -0.503607 0.513961 21 1 0 0.978798 2.423649 0.019102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3365041 0.8299007 0.5279499 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.8392601340 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673437014 A.U. after 12 cycles Convg = 0.9458D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002709977 RMS 0.000838955 Step number 20 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.88D-01 RLast= 5.22D-01 DXMaxT set to 5.22D-01 Eigenvalues --- -2.17618 0.00002 0.00382 0.00609 0.01387 Eigenvalues --- 0.01567 0.01703 0.01922 0.02009 0.02088 Eigenvalues --- 0.02239 0.02590 0.03255 0.05272 0.07105 Eigenvalues --- 0.07306 0.07506 0.07637 0.10406 0.11946 Eigenvalues --- 0.14504 0.15909 0.15987 0.16017 0.16053 Eigenvalues --- 0.16370 0.16408 0.20699 0.22700 0.23512 Eigenvalues --- 0.24562 0.25009 0.25188 0.26469 0.28972 Eigenvalues --- 0.32004 0.33903 0.34201 0.34582 0.34606 Eigenvalues --- 0.34657 0.34899 0.35694 0.38186 0.39801 Eigenvalues --- 0.41795 0.43428 0.44163 0.44888 0.48372 Eigenvalues --- 0.51239 0.52045 0.53921 0.63542 0.68857 Eigenvalues --- 0.77237 0.959691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.176181 Eigenvector: 1 R1 0.04457 R2 0.01764 R3 0.00222 R4 0.02282 R5 -0.03618 R6 -0.04416 R7 0.15110 R8 0.15208 R9 0.05692 R10 -0.03190 R11 0.02996 R12 0.28372 R13 -0.08017 R14 0.07133 R15 -0.08221 R16 -0.09273 R17 0.16046 R18 -0.00631 R19 0.14027 R20 0.02410 R21 -0.10375 A1 0.04955 A2 -0.03780 A3 -0.03879 A4 0.01003 A5 -0.01160 A6 0.02924 A7 0.10922 A8 -0.09718 A9 -0.01175 A10 0.36915 A11 -0.10835 A12 -0.18907 A13 -0.19554 A14 0.04184 A15 0.06684 A16 -0.07839 A17 -0.00712 A18 0.09404 A19 -0.17656 A20 0.11194 A21 0.06481 A22 -0.01959 A23 -0.09910 A24 0.11817 A25 0.29651 A26 -0.27381 A27 -0.02236 A28 0.00797 A29 0.01932 A30 -0.02729 A31 -0.05992 A32 0.02175 A33 -0.20067 D1 -0.02674 D2 -0.03890 D3 -0.04691 D4 -0.05906 D5 -0.03298 D6 -0.04514 D7 0.01534 D8 0.04469 D9 -0.02099 D10 0.00836 D11 -0.01140 D12 0.02290 D13 -0.12531 D14 -0.15888 D15 -0.04522 D16 -0.07879 D17 0.04644 D18 0.01287 D19 0.09318 D20 0.07602 D21 0.06273 D22 0.21634 D23 0.16691 D24 -0.06525 D25 -0.11468 D26 -0.02442 D27 -0.03841 D28 -0.01151 D29 -0.02551 D30 0.00454 D31 -0.00484 D32 -0.10747 D33 -0.05967 D34 -0.07529 D35 -0.02749 D36 0.09272 D37 0.10736 D38 0.04368 D39 0.05832 D40 0.00429 D41 -0.01018 Cosine: 0.922 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.76963 0.23037 Cosine: 0.922 > 0.500 Length: 0.621 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00624107 RMS(Int)= 0.00007736 Iteration 2 RMS(Cart)= 0.00008144 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84277 0.00034 0.00094 -0.00054 0.00040 2.84318 R2 2.06441 0.00019 0.00058 -0.00057 0.00001 2.06442 R3 2.07550 -0.00009 -0.00038 0.00032 -0.00007 2.07543 R4 2.06442 0.00020 -0.00056 0.00052 -0.00004 2.06438 R5 2.62152 -0.00027 -0.00057 -0.00017 -0.00073 2.62079 R6 2.54362 -0.00034 -0.00008 0.00047 0.00040 2.54401 R7 2.05332 0.00124 0.00094 0.00003 0.00097 2.05429 R8 2.84957 0.00119 0.00074 0.00021 0.00094 2.85051 R9 2.70211 0.00039 -0.00049 0.00017 -0.00032 2.70179 R10 2.07834 -0.00018 0.00001 0.00025 0.00026 2.07860 R11 2.08241 0.00027 0.00018 -0.00001 0.00017 2.08257 R12 2.76138 0.00240 0.00172 0.00012 0.00183 2.76322 R13 2.33545 -0.00070 -0.00068 0.00011 -0.00058 2.33487 R14 2.07417 0.00067 0.00170 0.00009 0.00179 2.07596 R15 2.68669 -0.00067 0.00010 -0.00001 0.00008 2.68677 R16 2.51165 -0.00081 -0.00047 -0.00049 -0.00096 2.51070 R17 2.67876 0.00142 0.00061 0.00100 0.00161 2.68037 R18 2.67139 -0.00033 -0.00057 -0.00070 -0.00128 2.67011 R19 2.52906 0.00146 0.00196 0.00037 0.00233 2.53139 R20 1.83289 0.00034 0.00027 0.00023 0.00050 1.83340 R21 1.87943 -0.00083 0.00086 0.00056 0.00143 1.88085 A1 1.90869 0.00037 0.00082 -0.00156 -0.00074 1.90794 A2 1.93149 -0.00040 -0.00120 0.00100 -0.00020 1.93129 A3 1.94947 -0.00031 -0.00044 -0.00017 -0.00061 1.94886 A4 1.87881 0.00015 -0.00158 0.00178 0.00019 1.87900 A5 1.92211 -0.00014 -0.00124 0.00177 0.00053 1.92264 A6 1.87179 0.00034 0.00361 -0.00272 0.00088 1.87267 A7 2.16559 0.00089 0.00051 0.00037 0.00089 2.16648 A8 2.09964 -0.00076 -0.00059 0.00027 -0.00032 2.09931 A9 2.01792 -0.00013 0.00009 -0.00064 -0.00055 2.01737 A10 1.90449 0.00271 0.00041 -0.00001 0.00040 1.90489 A11 1.89815 -0.00082 -0.00083 -0.00020 -0.00103 1.89712 A12 1.92846 -0.00143 -0.00132 0.00086 -0.00045 1.92801 A13 1.94138 -0.00149 -0.00073 -0.00046 -0.00118 1.94020 A14 1.92442 0.00041 0.00204 -0.00001 0.00203 1.92646 A15 1.86673 0.00051 0.00035 -0.00018 0.00017 1.86690 A16 2.15509 -0.00086 -0.00008 -0.00061 -0.00069 2.15441 A17 2.04682 0.00002 -0.00108 0.00033 -0.00074 2.04608 A18 2.08072 0.00091 0.00126 0.00022 0.00149 2.08222 A19 2.11066 -0.00137 0.00012 -0.00092 -0.00080 2.10986 A20 2.06271 0.00089 -0.00032 0.00102 0.00071 2.06342 A21 2.10965 0.00048 0.00024 -0.00010 0.00014 2.10978 A22 2.08459 -0.00036 0.00131 -0.00169 -0.00038 2.08421 A23 2.05026 -0.00083 -0.00044 -0.00009 -0.00053 2.04973 A24 2.14819 0.00118 -0.00085 0.00178 0.00093 2.14912 A25 2.13411 0.00266 -0.00000 0.00155 0.00155 2.13566 A26 2.08356 -0.00243 -0.00015 -0.00085 -0.00100 2.08256 A27 2.06548 -0.00023 0.00016 -0.00071 -0.00055 2.06493 A28 2.08386 0.00020 -0.00014 0.00089 0.00075 2.08461 A29 2.06179 0.00019 0.00036 -0.00111 -0.00075 2.06104 A30 2.13753 -0.00038 -0.00023 0.00022 -0.00000 2.13753 A31 2.09140 -0.00050 -0.00030 -0.00035 -0.00066 2.09074 A32 1.87998 0.00007 0.00027 -0.00029 -0.00002 1.87996 A33 1.87298 -0.00162 -0.00152 -0.00041 -0.00193 1.87105 D1 -2.64054 -0.00018 0.04876 -0.06103 -0.01227 -2.65281 D2 0.52026 -0.00031 0.04578 -0.06073 -0.01494 0.50532 D3 1.57579 -0.00035 0.05092 -0.06285 -0.01192 1.56386 D4 -1.54660 -0.00048 0.04795 -0.06255 -0.01460 -1.56120 D5 -0.50835 -0.00031 0.04747 -0.05998 -0.01251 -0.52086 D6 2.65245 -0.00044 0.04449 -0.05968 -0.01518 2.63727 D7 3.10415 0.00017 0.00315 0.00087 0.00402 3.10817 D8 -0.01917 0.00038 0.00211 0.00052 0.00262 -0.01655 D9 -0.02736 -0.00016 0.00125 0.00052 0.00177 -0.02559 D10 3.13251 0.00006 0.00020 0.00017 0.00037 3.13288 D11 0.01276 -0.00012 -0.00136 -0.00046 -0.00182 0.01094 D12 -3.13849 0.00018 0.00046 -0.00012 0.00034 -3.13816 D13 2.17999 -0.00099 -0.00959 0.00734 -0.00225 2.17774 D14 -0.98095 -0.00124 -0.00848 0.00769 -0.00079 -0.98174 D15 0.05939 -0.00032 -0.00844 0.00803 -0.00042 0.05898 D16 -3.10155 -0.00057 -0.00733 0.00838 0.00105 -3.10050 D17 -1.98457 0.00038 -0.00763 0.00787 0.00025 -1.98432 D18 1.13768 0.00012 -0.00651 0.00822 0.00171 1.13938 D19 2.99881 0.00060 0.00512 -0.03537 -0.03025 2.96857 D20 -1.19023 0.00041 0.00390 -0.03591 -0.03201 -1.22223 D21 0.87773 0.00037 0.00519 -0.03643 -0.03124 0.84650 D22 3.12045 0.00166 0.01017 -0.00448 0.00569 3.12614 D23 -0.01303 0.00130 0.00781 -0.00202 0.00579 -0.00725 D24 0.01476 -0.00050 0.00607 -0.00262 0.00345 0.01821 D25 -3.11872 -0.00086 0.00371 -0.00016 0.00355 -3.11518 D26 -3.12626 -0.00020 -0.00248 0.00154 -0.00094 -3.12720 D27 0.01576 -0.00029 -0.00173 0.00186 0.00013 0.01589 D28 -0.00440 -0.00006 0.00057 0.00124 0.00181 -0.00259 D29 3.13762 -0.00015 0.00132 0.00156 0.00289 3.14051 D30 3.12197 0.00007 0.00294 -0.00075 0.00219 3.12416 D31 -0.00042 -0.00004 -0.00004 -0.00044 -0.00048 -0.00090 D32 -3.12029 -0.00082 -0.00380 0.00274 -0.00106 -3.12134 D33 0.01327 -0.00047 -0.00145 0.00030 -0.00115 0.01212 D34 0.04030 -0.00057 -0.00490 0.00241 -0.00249 0.03781 D35 -3.10933 -0.00023 -0.00256 -0.00003 -0.00259 -3.11192 D36 3.13143 0.00068 0.00248 -0.00349 -0.00101 3.13042 D37 -0.01061 0.00077 0.00170 -0.00383 -0.00213 -0.01274 D38 -0.00236 0.00032 0.00021 -0.00114 -0.00093 -0.00329 D39 3.13878 0.00041 -0.00058 -0.00148 -0.00205 3.13673 D40 -3.12909 0.00013 -0.00573 0.00563 -0.00010 -3.12919 D41 0.01295 0.00004 -0.00495 0.00596 0.00101 0.01396 Item Value Threshold Converged? Maximum Force 0.002710 0.002500 NO RMS Force 0.000839 0.001667 YES Maximum Displacement 0.024532 0.010000 NO RMS Displacement 0.006244 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.682143 0.000000 3 C 5.792181 2.500738 0.000000 4 C 5.027169 3.761258 3.026158 0.000000 5 C 1.504544 2.314047 4.289472 3.783141 0.000000 6 C 4.288565 1.386863 1.508426 2.523966 2.784491 7 C 3.834394 2.397550 2.574140 1.462231 2.447999 8 C 2.545838 2.727702 3.843160 2.481569 1.421780 9 N 2.433023 1.346233 3.769237 4.261249 1.328605 10 O 6.464858 3.494587 1.429724 2.981879 4.994841 11 O 2.827019 4.065192 4.983449 2.851946 2.368407 12 O 5.244386 4.775369 4.261377 1.235561 4.261622 13 H 1.092444 3.886833 6.204040 5.840947 2.131782 14 H 1.098272 4.170590 6.262324 5.457404 2.153039 15 H 1.092421 4.441111 6.313127 5.073758 2.161116 16 H 4.496254 1.087082 2.702217 4.664928 3.268250 17 H 6.167279 2.548471 1.099947 4.097455 4.708637 18 H 6.275646 3.187183 1.102051 3.094986 4.793663 19 H 5.981847 4.107007 2.636518 1.098552 4.639501 20 H 7.396851 4.298421 1.956905 3.645122 5.913564 21 H 3.813767 4.500932 4.907238 2.288164 3.188686 6 7 8 9 10 6 C 0.000000 7 C 1.418391 0.000000 8 C 2.430904 1.412963 0.000000 9 N 2.414711 2.799639 2.392854 0.000000 10 O 2.394538 3.004844 4.330503 4.655818 0.000000 11 O 3.677775 2.413136 1.339554 3.587323 5.291348 12 O 3.659538 2.378198 2.842149 5.028633 4.110961 13 H 4.750481 4.550305 3.392766 2.557841 7.036360 14 H 4.780986 4.322157 3.066155 2.958931 6.754368 15 H 4.818348 4.094949 2.706959 3.303665 6.957864 16 H 2.150720 3.395643 3.813633 2.063533 3.760177 17 H 2.132834 3.452463 4.562036 3.894578 2.095138 18 H 2.156942 2.928345 4.223356 4.377994 2.087086 19 H 2.733230 2.194317 3.454940 4.882022 2.336580 20 H 3.225812 3.859603 5.228315 5.525036 0.970191 21 H 3.809726 2.404699 1.890418 4.281539 5.040287 11 12 13 14 15 11 O 0.000000 12 O 2.599481 0.000000 13 H 3.820224 6.163516 0.000000 14 H 3.224819 5.618886 1.768488 0.000000 15 H 2.498202 5.058280 1.791478 1.764369 0.000000 16 H 5.149750 5.753527 4.505098 4.936711 5.339064 17 H 5.802497 5.332122 6.422750 6.616808 6.817678 18 H 5.252721 4.267801 6.661840 6.879126 6.664331 19 H 3.947353 2.015446 6.733027 6.407989 6.107024 20 H 6.154094 4.722356 7.939529 7.715563 7.871646 21 H 0.995303 1.708940 4.794964 4.174305 3.469257 16 17 18 19 20 16 H 0.000000 17 H 2.280650 0.000000 18 H 3.407052 1.769697 0.000000 19 H 4.834926 3.729990 2.565874 0.000000 20 H 4.425320 2.400391 2.258890 2.784982 0.000000 21 H 5.580273 5.847316 5.075683 3.366071 5.829690 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.337375 -0.572919 0.174068 2 6 0 -0.063009 -1.953694 -0.124305 3 6 0 -2.406289 -1.109330 -0.347420 4 6 0 -1.162950 1.642992 -0.156460 5 6 0 1.841063 -0.648496 0.036254 6 6 0 -0.925461 -0.869561 -0.189284 7 6 0 -0.352612 0.426301 -0.122808 8 6 0 1.051818 0.533183 -0.010478 9 7 0 1.275206 -1.849196 -0.021331 10 8 0 -3.103948 -0.447920 0.710842 11 8 0 1.680399 1.714395 0.052981 12 8 0 -0.686383 2.780641 -0.083998 13 1 0 3.787935 -1.453394 -0.289821 14 1 0 3.629145 -0.568087 1.232863 15 1 0 3.738447 0.337358 -0.277508 16 1 0 -0.453164 -2.967616 -0.162889 17 1 0 -2.591929 -2.193339 -0.328847 18 1 0 -2.754095 -0.740228 -1.325843 19 1 0 -2.252769 1.519567 -0.218726 20 1 0 -4.051488 -0.479720 0.504865 21 1 0 0.981320 2.422052 0.019227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3349668 0.8299839 0.5278416 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.7482021655 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673461794 A.U. after 11 cycles Convg = 0.5855D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002629455 RMS 0.000685333 Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.36D-01 RLast= 6.52D-02 DXMaxT set to 5.22D-01 Eigenvalues --- 0.00005 0.00419 0.00721 0.01400 0.01545 Eigenvalues --- 0.01703 0.01924 0.01986 0.02065 0.02237 Eigenvalues --- 0.02593 0.03162 0.05165 0.06934 0.07216 Eigenvalues --- 0.07475 0.07659 0.10434 0.11933 0.14402 Eigenvalues --- 0.15355 0.15976 0.16006 0.16054 0.16198 Eigenvalues --- 0.16405 0.20941 0.22867 0.23517 0.24090 Eigenvalues --- 0.25035 0.25201 0.26395 0.27145 0.32288 Eigenvalues --- 0.33025 0.34248 0.34388 0.34606 0.34632 Eigenvalues --- 0.35002 0.35523 0.39375 0.40241 0.41765 Eigenvalues --- 0.43418 0.44162 0.44831 0.47473 0.51385 Eigenvalues --- 0.52177 0.53929 0.61508 0.70608 0.75695 Eigenvalues --- 0.95726 1.196941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15729 -0.25748 0.10020 Cosine: 0.995 > 0.840 Length: 0.853 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00969235 RMS(Int)= 0.00005330 Iteration 2 RMS(Cart)= 0.00006034 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84318 0.00025 0.00047 -0.00111 -0.00064 2.84254 R2 2.06442 0.00016 0.00026 0.00089 0.00114 2.06556 R3 2.07543 -0.00007 -0.00018 -0.00166 -0.00183 2.07360 R4 2.06438 0.00023 -0.00025 0.00176 0.00151 2.06589 R5 2.62079 -0.00012 -0.00036 0.00165 0.00129 2.62208 R6 2.54401 -0.00034 0.00003 -0.00152 -0.00149 2.54252 R7 2.05429 0.00089 0.00056 0.00046 0.00102 2.05531 R8 2.85051 0.00093 0.00047 -0.00011 0.00036 2.85087 R9 2.70179 0.00043 -0.00026 0.00153 0.00127 2.70305 R10 2.07860 -0.00025 0.00004 -0.00027 -0.00023 2.07837 R11 2.08257 0.00015 0.00010 0.00037 0.00048 2.08305 R12 2.76322 0.00186 0.00103 0.00283 0.00386 2.76708 R13 2.33487 -0.00049 -0.00039 -0.00002 -0.00041 2.33446 R14 2.07596 0.00012 0.00102 -0.00337 -0.00235 2.07361 R15 2.68677 -0.00058 0.00006 -0.00208 -0.00202 2.68475 R16 2.51070 -0.00047 -0.00035 -0.00000 -0.00036 2.51034 R17 2.68037 0.00081 0.00052 0.00020 0.00072 2.68109 R18 2.67011 0.00025 -0.00045 0.00179 0.00135 2.67146 R19 2.53139 0.00049 0.00122 -0.00188 -0.00066 2.53072 R20 1.83340 0.00005 0.00020 0.00043 0.00063 1.83402 R21 1.88085 -0.00135 0.00060 -0.00677 -0.00617 1.87468 A1 1.90794 0.00038 0.00024 0.00101 0.00125 1.90919 A2 1.93129 -0.00031 -0.00055 -0.00222 -0.00277 1.92852 A3 1.94886 -0.00025 -0.00029 -0.00044 -0.00072 1.94814 A4 1.87900 0.00016 -0.00066 0.00617 0.00551 1.88452 A5 1.92264 -0.00018 -0.00045 -0.00569 -0.00615 1.91650 A6 1.87267 0.00020 0.00171 0.00135 0.00305 1.87573 A7 2.16648 0.00073 0.00036 0.00120 0.00156 2.16804 A8 2.09931 -0.00069 -0.00031 -0.00160 -0.00191 2.09740 A9 2.01737 -0.00003 -0.00005 0.00042 0.00037 2.01774 A10 1.90489 0.00263 0.00024 0.00370 0.00394 1.90882 A11 1.89712 -0.00077 -0.00052 -0.00045 -0.00098 1.89615 A12 1.92801 -0.00129 -0.00064 -0.00120 -0.00185 1.92616 A13 1.94020 -0.00133 -0.00050 -0.00072 -0.00122 1.93897 A14 1.92646 0.00018 0.00121 -0.00272 -0.00151 1.92495 A15 1.86690 0.00047 0.00018 0.00132 0.00150 1.86840 A16 2.15441 -0.00035 -0.00014 -0.00171 -0.00185 2.15255 A17 2.04608 -0.00012 -0.00059 0.00130 0.00071 2.04679 A18 2.08222 0.00053 0.00078 0.00042 0.00121 2.08342 A19 2.10986 -0.00131 -0.00007 -0.00316 -0.00324 2.10662 A20 2.06342 0.00086 -0.00003 0.00231 0.00228 2.06570 A21 2.10978 0.00046 0.00012 0.00089 0.00101 2.11079 A22 2.08421 -0.00017 0.00051 -0.00473 -0.00423 2.07998 A23 2.04973 -0.00059 -0.00027 -0.00058 -0.00086 2.04887 A24 2.14912 0.00075 -0.00022 0.00518 0.00494 2.15406 A25 2.13566 0.00182 0.00024 0.00609 0.00633 2.14200 A26 2.08256 -0.00166 -0.00022 -0.00510 -0.00532 2.07724 A27 2.06493 -0.00016 -0.00002 -0.00104 -0.00106 2.06387 A28 2.08461 0.00000 0.00006 0.00059 0.00064 2.08525 A29 2.06104 -0.00004 0.00004 -0.00043 -0.00039 2.06065 A30 2.13753 0.00003 -0.00010 -0.00015 -0.00025 2.13728 A31 2.09074 -0.00044 -0.00024 -0.00099 -0.00123 2.08951 A32 1.87996 0.00011 0.00011 -0.00408 -0.00397 1.87599 A33 1.87105 -0.00127 -0.00097 -0.00031 -0.00128 1.86977 D1 -2.65281 -0.00019 0.01928 -0.00914 0.01013 -2.64268 D2 0.50532 -0.00026 0.01756 -0.01129 0.00627 0.51159 D3 1.56386 -0.00043 0.02027 -0.01600 0.00427 1.56813 D4 -1.56120 -0.00050 0.01856 -0.01815 0.00041 -1.56078 D5 -0.52086 -0.00031 0.01868 -0.01593 0.00275 -0.51811 D6 2.63727 -0.00038 0.01696 -0.01807 -0.00111 2.63616 D7 3.10817 0.00007 0.00200 -0.00209 -0.00006 3.10811 D8 -0.01655 0.00030 0.00133 0.00608 0.00741 -0.00914 D9 -0.02559 -0.00017 0.00082 -0.00562 -0.00478 -0.03037 D10 3.13288 0.00007 0.00015 0.00255 0.00269 3.13557 D11 0.01094 -0.00007 -0.00088 -0.00421 -0.00508 0.00586 D12 -3.13816 0.00015 0.00025 -0.00084 -0.00057 -3.13873 D13 2.17774 -0.00081 -0.00453 0.00742 0.00289 2.18062 D14 -0.98174 -0.00107 -0.00381 -0.00131 -0.00512 -0.98687 D15 0.05898 -0.00031 -0.00374 0.00632 0.00259 0.06157 D16 -3.10050 -0.00057 -0.00302 -0.00240 -0.00542 -3.10592 D17 -1.98432 0.00031 -0.00328 0.00568 0.00240 -1.98192 D18 1.13938 0.00005 -0.00256 -0.00305 -0.00561 1.13377 D19 2.96857 0.00066 -0.00253 0.01831 0.01578 2.98435 D20 -1.22223 0.00058 -0.00334 0.01969 0.01635 -1.20588 D21 0.84650 0.00044 -0.00266 0.01914 0.01648 0.86298 D22 3.12614 0.00147 0.00532 -0.01140 -0.00608 3.12006 D23 -0.00725 0.00113 0.00431 -0.00468 -0.00037 -0.00762 D24 0.01821 -0.00046 0.00318 -0.01168 -0.00849 0.00972 D25 -3.11518 -0.00079 0.00217 -0.00496 -0.00279 -3.11796 D26 -3.12720 -0.00015 -0.00123 0.00310 0.00188 -3.12532 D27 0.01589 -0.00026 -0.00073 0.00019 -0.00053 0.01536 D28 -0.00259 -0.00007 0.00053 0.00532 0.00585 0.00327 D29 3.14051 -0.00019 0.00103 0.00240 0.00344 -3.13924 D30 3.12416 0.00001 0.00162 0.00042 0.00206 3.12622 D31 -0.00090 -0.00004 -0.00009 -0.00168 -0.00177 -0.00267 D32 -3.12134 -0.00073 -0.00182 0.00454 0.00274 -3.11861 D33 0.01212 -0.00041 -0.00081 -0.00213 -0.00294 0.00917 D34 0.03781 -0.00048 -0.00252 0.01314 0.01065 0.04845 D35 -3.11192 -0.00015 -0.00152 0.00647 0.00497 -3.10695 D36 3.13042 0.00063 0.00092 -0.00964 -0.00869 3.12173 D37 -0.01274 0.00075 0.00040 -0.00659 -0.00617 -0.01891 D38 -0.00329 0.00030 -0.00005 -0.00323 -0.00328 -0.00657 D39 3.13673 0.00042 -0.00057 -0.00018 -0.00075 3.13598 D40 -3.12919 0.00007 -0.00251 0.02144 0.01893 -3.11026 D41 0.01396 -0.00005 -0.00200 0.01843 0.01644 0.03040 Item Value Threshold Converged? Maximum Force 0.002629 0.002500 NO RMS Force 0.000685 0.001667 YES Maximum Displacement 0.044597 0.010000 NO RMS Displacement 0.009697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.681567 0.000000 3 C 5.791483 2.498401 0.000000 4 C 5.021897 3.766312 3.042016 0.000000 5 C 1.504207 2.312374 4.289033 3.782272 0.000000 6 C 4.288161 1.387546 1.508618 2.530484 2.784346 7 C 3.832719 2.397830 2.578077 1.464274 2.448148 8 C 2.542282 2.726334 3.845757 2.480075 1.420710 9 N 2.434215 1.345445 3.767506 4.264159 1.328416 10 O 6.472914 3.497666 1.430394 3.004001 5.002946 11 O 2.821050 4.063427 4.987105 2.846733 2.366901 12 O 5.230878 4.776161 4.277196 1.235343 4.254767 13 H 1.093049 3.890070 6.205542 5.838271 2.132845 14 H 1.097301 4.167793 6.258928 5.448174 2.150015 15 H 1.093222 4.439196 6.311272 5.064671 2.160917 16 H 4.497493 1.087624 2.696283 4.670885 3.267587 17 H 6.162561 2.543136 1.099825 4.111939 4.703992 18 H 6.273000 3.183366 1.102303 3.110818 4.791584 19 H 5.978368 4.116411 2.659491 1.097309 4.640291 20 H 7.404116 4.295421 1.955049 3.679676 5.920663 21 H 3.804207 4.496839 4.911460 2.281544 3.183615 6 7 8 9 10 6 C 0.000000 7 C 1.418771 0.000000 8 C 2.431070 1.413675 0.000000 9 N 2.415621 2.800798 2.392435 0.000000 10 O 2.398583 3.017129 4.343676 4.660741 0.000000 11 O 3.677686 2.413294 1.339202 3.586238 5.307340 12 O 3.663594 2.378676 2.836182 5.025935 4.135837 13 H 4.753367 4.550311 3.389394 2.562741 7.046259 14 H 4.777334 4.318018 3.061667 2.957378 6.760026 15 H 4.816294 4.090928 2.701354 3.304494 6.965343 16 H 2.150626 3.395880 3.812849 2.063514 3.757479 17 H 2.132193 3.454389 4.561193 3.888388 2.094770 18 H 2.155967 2.929538 4.223186 4.375037 2.086792 19 H 2.742852 2.195610 3.453657 4.888117 2.363071 20 H 3.228561 3.875920 5.244513 5.525043 0.970524 21 H 3.807793 2.402795 1.886851 4.277378 5.054296 11 12 13 14 15 11 O 0.000000 12 O 2.588587 0.000000 13 H 3.812444 6.151762 0.000000 14 H 3.219702 5.600927 1.771749 0.000000 15 H 2.488551 5.040842 1.788776 1.766211 0.000000 16 H 5.148576 5.755714 4.510949 4.935933 5.339013 17 H 5.802658 5.345947 6.420454 6.609755 6.812076 18 H 5.253320 4.285664 6.660403 6.874053 6.660003 19 H 3.941225 2.014912 6.733222 6.400579 6.098648 20 H 6.176367 4.763681 7.946443 7.720483 7.880428 21 H 0.992039 1.698720 4.785481 4.161125 3.458390 16 17 18 19 20 16 H 0.000000 17 H 2.270729 0.000000 18 H 3.400509 1.770786 0.000000 19 H 4.846116 3.753437 2.589300 0.000000 20 H 4.412575 2.391062 2.260387 2.828278 0.000000 21 H 5.576690 5.848259 5.080214 3.357790 5.854162 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.330594 -0.592992 0.176865 2 6 0 -0.077811 -1.951712 -0.124123 3 6 0 -2.414848 -1.097514 -0.349089 4 6 0 -1.145446 1.659998 -0.152596 5 6 0 1.834339 -0.661628 0.038485 6 6 0 -0.933648 -0.861369 -0.187196 7 6 0 -0.350609 0.430549 -0.124537 8 6 0 1.055549 0.525441 -0.014118 9 7 0 1.260206 -1.858220 -0.018319 10 8 0 -3.118757 -0.435980 0.705856 11 8 0 1.694129 1.701108 0.044918 12 8 0 -0.651313 2.789653 -0.076549 13 1 0 3.779059 -1.472953 -0.291434 14 1 0 3.618740 -0.588982 1.235650 15 1 0 3.735849 0.315243 -0.277019 16 1 0 -0.476818 -2.962772 -0.162549 17 1 0 -2.602095 -2.181135 -0.331234 18 1 0 -2.757562 -0.726373 -1.328821 19 1 0 -2.235645 1.552592 -0.215989 20 1 0 -4.065709 -0.482057 0.498310 21 1 0 1.001553 2.411106 0.025375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3321521 0.8296209 0.5271138 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5706562415 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673475613 A.U. after 11 cycles Convg = 0.9834D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001587713 RMS 0.000593548 Step number 22 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.80D-01 RLast= 5.11D-02 DXMaxT set to 5.22D-01 Eigenvalues --- 0.00002 0.00428 0.00666 0.01382 0.01582 Eigenvalues --- 0.01701 0.01924 0.02011 0.02092 0.02246 Eigenvalues --- 0.02631 0.03406 0.05276 0.07170 0.07257 Eigenvalues --- 0.07534 0.07656 0.10520 0.12080 0.14618 Eigenvalues --- 0.15737 0.15971 0.15997 0.16072 0.16161 Eigenvalues --- 0.16928 0.20972 0.22825 0.23593 0.24553 Eigenvalues --- 0.25027 0.25176 0.26530 0.29247 0.31961 Eigenvalues --- 0.34215 0.34398 0.34549 0.34610 0.34761 Eigenvalues --- 0.35068 0.37377 0.38450 0.40968 0.41764 Eigenvalues --- 0.43396 0.44294 0.44824 0.48123 0.51342 Eigenvalues --- 0.52089 0.53965 0.60504 0.75990 0.81410 Eigenvalues --- 0.95724 1.076871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68424 1.13880 -0.35279 -0.47025 Cosine: 0.974 > 0.500 Length: 1.533 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06070563 RMS(Int)= 0.00445930 Iteration 2 RMS(Cart)= 0.00462440 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84254 0.00066 -0.00138 -0.00013 -0.00151 2.84102 R2 2.06556 -0.00021 -0.00154 -0.00048 -0.00202 2.06354 R3 2.07360 0.00043 0.00131 -0.00010 0.00120 2.07480 R4 2.06589 -0.00031 0.00063 0.00061 0.00124 2.06713 R5 2.62208 -0.00056 0.00015 0.00046 0.00061 2.62269 R6 2.54252 0.00008 0.00095 0.00025 0.00120 2.54372 R7 2.05531 0.00054 -0.00144 -0.00032 -0.00176 2.05355 R8 2.85087 0.00046 -0.00084 -0.00032 -0.00116 2.84971 R9 2.70305 0.00009 0.00033 0.00054 0.00087 2.70392 R10 2.07837 -0.00024 0.00027 -0.00006 0.00021 2.07857 R11 2.08305 0.00003 -0.00038 -0.00039 -0.00077 2.08228 R12 2.76708 0.00096 -0.00321 0.00065 -0.00256 2.76452 R13 2.33446 -0.00044 0.00105 -0.00032 0.00074 2.33520 R14 2.07361 0.00115 -0.00126 -0.00085 -0.00211 2.07150 R15 2.68475 0.00047 0.00051 0.00023 0.00074 2.68549 R16 2.51034 -0.00024 0.00028 0.00022 0.00050 2.51084 R17 2.68109 -0.00030 -0.00015 -0.00092 -0.00107 2.68002 R18 2.67146 0.00087 -0.00031 -0.00004 -0.00034 2.67112 R19 2.53072 0.00093 -0.00188 -0.00025 -0.00213 2.52859 R20 1.83402 -0.00027 -0.00034 -0.00010 -0.00044 1.83359 R21 1.87468 0.00130 0.00136 -0.00213 -0.00076 1.87392 A1 1.90919 0.00023 -0.00267 -0.00072 -0.00339 1.90580 A2 1.92852 0.00033 0.00317 0.00115 0.00432 1.93284 A3 1.94814 -0.00033 0.00062 -0.00080 -0.00018 1.94796 A4 1.88452 -0.00036 0.00165 0.00341 0.00506 1.88957 A5 1.91650 0.00026 0.00490 -0.00036 0.00455 1.92105 A6 1.87573 -0.00014 -0.00760 -0.00256 -0.01016 1.86557 A7 2.16804 0.00036 -0.00081 0.00037 -0.00044 2.16759 A8 2.09740 -0.00043 0.00155 -0.00062 0.00092 2.09833 A9 2.01774 0.00007 -0.00075 0.00026 -0.00049 2.01725 A10 1.90882 0.00138 -0.00175 0.00104 -0.00071 1.90812 A11 1.89615 -0.00041 0.00116 -0.00037 0.00078 1.89693 A12 1.92616 -0.00097 0.00290 0.00012 0.00302 1.92918 A13 1.93897 -0.00074 0.00089 -0.00067 0.00022 1.93919 A14 1.92495 0.00041 -0.00202 -0.00020 -0.00223 1.92272 A15 1.86840 0.00027 -0.00104 0.00006 -0.00099 1.86742 A16 2.15255 0.00110 0.00019 0.00023 0.00039 2.15295 A17 2.04679 -0.00092 0.00137 -0.00097 0.00038 2.04718 A18 2.08342 -0.00014 -0.00172 0.00071 -0.00104 2.08239 A19 2.10662 -0.00059 0.00012 -0.00169 -0.00158 2.10505 A20 2.06570 0.00027 0.00052 0.00174 0.00225 2.06795 A21 2.11079 0.00032 -0.00069 -0.00008 -0.00077 2.11002 A22 2.07998 0.00119 -0.00165 -0.00118 -0.00283 2.07715 A23 2.04887 0.00012 0.00074 0.00035 0.00109 2.04996 A24 2.15406 -0.00131 0.00094 0.00079 0.00173 2.15579 A25 2.14200 -0.00157 -0.00072 -0.00018 -0.00093 2.14107 A26 2.07724 0.00159 0.00117 0.00076 0.00190 2.07914 A27 2.06387 -0.00001 -0.00044 -0.00061 -0.00106 2.06280 A28 2.08525 -0.00049 0.00070 0.00070 0.00140 2.08666 A29 2.06065 -0.00066 -0.00124 -0.00179 -0.00303 2.05762 A30 2.13728 0.00115 0.00054 0.00109 0.00162 2.13891 A31 2.08951 -0.00030 0.00047 -0.00073 -0.00025 2.08926 A32 1.87599 0.00063 0.00069 -0.00003 0.00066 1.87665 A33 1.86977 -0.00043 0.00192 0.00089 0.00281 1.87258 D1 -2.64268 -0.00049 -0.11282 -0.06313 -0.17595 -2.81863 D2 0.51159 -0.00045 -0.10774 -0.06122 -0.16895 0.34264 D3 1.56813 -0.00040 -0.11511 -0.06757 -0.18268 1.38545 D4 -1.56078 -0.00036 -0.11002 -0.06566 -0.17568 -1.73647 D5 -0.51811 -0.00023 -0.10806 -0.06460 -0.17266 -0.69076 D6 2.63616 -0.00019 -0.10297 -0.06269 -0.16565 2.47050 D7 3.10811 -0.00005 -0.00311 -0.00270 -0.00579 3.10232 D8 -0.00914 0.00006 -0.00448 -0.00059 -0.00507 -0.01421 D9 -0.03037 -0.00010 0.00041 -0.00292 -0.00250 -0.03287 D10 3.13557 0.00001 -0.00096 -0.00081 -0.00177 3.13380 D11 0.00586 0.00006 0.00289 -0.00003 0.00285 0.00871 D12 -3.13873 0.00011 -0.00048 0.00018 -0.00030 -3.13902 D13 2.18062 -0.00057 0.01682 0.00237 0.01918 2.19981 D14 -0.98687 -0.00066 0.01828 0.00011 0.01840 -0.96847 D15 0.06157 -0.00025 0.01608 0.00279 0.01887 0.08043 D16 -3.10592 -0.00034 0.01754 0.00054 0.01808 -3.08784 D17 -1.98192 0.00022 0.01501 0.00287 0.01788 -1.96405 D18 1.13377 0.00012 0.01648 0.00061 0.01709 1.15086 D19 2.98435 0.00049 -0.04033 -0.02001 -0.06035 2.92400 D20 -1.20588 0.00040 -0.03947 -0.02023 -0.05970 -1.26558 D21 0.86298 0.00053 -0.04150 -0.02071 -0.06221 0.80077 D22 3.12006 0.00130 -0.01417 -0.00176 -0.01593 3.10412 D23 -0.00762 0.00102 -0.01106 0.00166 -0.00940 -0.01702 D24 0.00972 -0.00031 -0.00687 -0.00049 -0.00737 0.00235 D25 -3.11796 -0.00059 -0.00377 0.00293 -0.00083 -3.11880 D26 -3.12532 -0.00015 0.00369 0.00159 0.00527 -3.12005 D27 0.01536 -0.00017 0.00380 0.00268 0.00647 0.02183 D28 0.00327 -0.00020 -0.00152 -0.00036 -0.00188 0.00139 D29 -3.13924 -0.00022 -0.00142 0.00073 -0.00068 -3.13991 D30 3.12622 -0.00004 -0.00484 -0.00142 -0.00628 3.11994 D31 -0.00267 0.00001 0.00024 0.00051 0.00075 -0.00192 D32 -3.11861 -0.00053 0.00601 0.00407 0.01009 -3.10852 D33 0.00917 -0.00024 0.00295 0.00069 0.00364 0.01281 D34 0.04845 -0.00045 0.00459 0.00631 0.01092 0.05937 D35 -3.10695 -0.00016 0.00152 0.00293 0.00446 -3.10249 D36 3.12173 0.00056 -0.00316 -0.00352 -0.00666 3.11508 D37 -0.01891 0.00059 -0.00327 -0.00466 -0.00792 -0.02683 D38 -0.00657 0.00031 -0.00016 -0.00025 -0.00042 -0.00699 D39 3.13598 0.00033 -0.00028 -0.00139 -0.00168 3.13430 D40 -3.11026 -0.00040 0.00564 0.00474 0.01038 -3.09988 D41 0.03040 -0.00043 0.00575 0.00587 0.01162 0.04202 Item Value Threshold Converged? Maximum Force 0.001588 0.002500 YES RMS Force 0.000594 0.001667 YES Maximum Displacement 0.292692 0.010000 NO RMS Displacement 0.060779 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.682558 0.000000 3 C 5.790008 2.496062 0.000000 4 C 5.020262 3.764945 3.041694 0.000000 5 C 1.503405 2.312983 4.288262 3.782721 0.000000 6 C 4.287521 1.387867 1.508004 2.528154 2.784500 7 C 3.831956 2.398413 2.578233 1.462919 2.449330 8 C 2.540775 2.725876 3.844673 2.480131 1.421100 9 N 2.435358 1.346081 3.766034 4.263947 1.328679 10 O 6.474329 3.503106 1.430854 2.982294 5.005743 11 O 2.814940 4.061698 4.986810 2.849615 2.364134 12 O 5.230062 4.775695 4.277231 1.235733 4.256411 13 H 1.091979 3.866148 6.199204 5.864386 2.128877 14 H 1.097937 4.222471 6.266634 5.362649 2.152895 15 H 1.093879 4.416106 6.306907 5.113029 2.160584 16 H 4.498125 1.086694 2.693439 4.668618 3.267139 17 H 6.161256 2.540929 1.099934 4.110532 4.702989 18 H 6.271996 3.176527 1.101896 3.130451 4.790959 19 H 5.975751 4.114023 2.659466 1.096192 4.639627 20 H 7.399440 4.306831 1.955733 3.627670 5.917094 21 H 3.797926 4.498606 4.916471 2.288859 3.182681 6 7 8 9 10 6 C 0.000000 7 C 1.418206 0.000000 8 C 2.429656 1.413494 0.000000 9 N 2.416181 2.802015 2.392481 0.000000 10 O 2.397845 3.009248 4.339397 4.667194 0.000000 11 O 3.676030 2.413227 1.338074 3.583912 5.301497 12 O 3.661908 2.378040 2.837646 5.026815 4.110805 13 H 4.749215 4.566060 3.411629 2.527676 7.026915 14 H 4.781098 4.267767 2.988344 3.032165 6.755523 15 H 4.815750 4.119554 2.743910 3.272566 6.992480 16 H 2.150703 3.395639 3.811455 2.063008 3.766410 17 H 2.132316 3.454323 4.559756 3.886801 2.095407 18 H 2.157299 2.938987 4.228163 4.369421 2.085300 19 H 2.740050 2.193747 3.452558 4.886811 2.334356 20 H 3.223365 3.850287 5.224608 5.534210 0.970293 21 H 3.810201 2.406211 1.887468 4.277699 5.047337 11 12 13 14 15 11 O 0.000000 12 O 2.594134 0.000000 13 H 3.849700 6.190658 0.000000 14 H 3.078219 5.478353 1.774650 0.000000 15 H 2.571466 5.113460 1.791292 1.760647 0.000000 16 H 5.145858 5.754157 4.474170 5.018297 5.302166 17 H 5.801421 5.344653 6.402285 6.644076 6.795723 18 H 5.261855 4.308552 6.678987 6.870603 6.643038 19 H 3.942934 2.013703 6.752968 6.328603 6.137783 20 H 6.148821 4.704861 7.929963 7.713716 7.889433 21 H 0.991634 1.707330 4.824537 4.014070 3.539038 16 17 18 19 20 16 H 0.000000 17 H 2.268233 0.000000 18 H 3.388566 1.769899 0.000000 19 H 4.842999 3.751974 2.613644 0.000000 20 H 4.437667 2.414354 2.239519 2.763406 0.000000 21 H 5.577687 5.851963 5.099331 3.364200 5.820618 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.333152 -0.577118 0.176097 2 6 0 -0.069834 -1.954657 -0.112538 3 6 0 -2.408423 -1.113467 -0.344325 4 6 0 -1.153952 1.650636 -0.149552 5 6 0 1.838417 -0.655981 0.035472 6 6 0 -0.929512 -0.867326 -0.182115 7 6 0 -0.352506 0.427000 -0.126491 8 6 0 1.053430 0.527317 -0.020437 9 7 0 1.268827 -1.855433 -0.012167 10 8 0 -3.118885 -0.428984 0.692049 11 8 0 1.689498 1.703453 0.030209 12 8 0 -0.667375 2.783251 -0.063175 13 1 0 3.772901 -1.530020 -0.125593 14 1 0 3.615894 -0.382501 1.219001 15 1 0 3.751875 0.236158 -0.423755 16 1 0 -0.464275 -2.966756 -0.143776 17 1 0 -2.592107 -2.197107 -0.301418 18 1 0 -2.751716 -0.767492 -1.332568 19 1 0 -2.242583 1.537444 -0.210433 20 1 0 -4.059683 -0.435406 0.454716 21 1 0 0.997382 2.413526 0.019673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3364698 0.8297364 0.5272511 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.7739955486 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673596422 A.U. after 12 cycles Convg = 0.4605D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002614083 RMS 0.000741133 Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.97D-01 RLast= 4.42D-01 DXMaxT set to 7.39D-01 Eigenvalues --- 0.00024 0.00397 0.00433 0.01248 0.01581 Eigenvalues --- 0.01702 0.01928 0.02011 0.02092 0.02239 Eigenvalues --- 0.02624 0.03436 0.05215 0.07061 0.07193 Eigenvalues --- 0.07431 0.07664 0.09839 0.11541 0.13679 Eigenvalues --- 0.14819 0.15973 0.16007 0.16086 0.16143 Eigenvalues --- 0.16844 0.20711 0.21325 0.23090 0.23798 Eigenvalues --- 0.24647 0.25031 0.25439 0.26551 0.29925 Eigenvalues --- 0.33211 0.34303 0.34459 0.34609 0.34713 Eigenvalues --- 0.34912 0.35086 0.38121 0.41078 0.41735 Eigenvalues --- 0.42337 0.43538 0.44430 0.45613 0.51376 Eigenvalues --- 0.52074 0.53883 0.54126 0.72185 0.78146 Eigenvalues --- 0.87403 0.962791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.908 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07659090 RMS(Int)= 0.00929299 Iteration 2 RMS(Cart)= 0.01087234 RMS(Int)= 0.00017269 Iteration 3 RMS(Cart)= 0.00018487 RMS(Int)= 0.00006085 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84102 0.00047 0.00000 0.00268 0.00268 2.84371 R2 2.06354 0.00009 0.00000 -0.00010 -0.00010 2.06344 R3 2.07480 0.00009 0.00000 -0.00311 -0.00311 2.07169 R4 2.06713 0.00008 0.00000 0.00380 0.00380 2.07094 R5 2.62269 -0.00068 0.00000 0.00478 0.00479 2.62748 R6 2.54372 -0.00001 0.00000 -0.00466 -0.00467 2.53906 R7 2.05355 0.00111 0.00000 0.00325 0.00325 2.05680 R8 2.84971 0.00116 0.00000 0.00080 0.00080 2.85051 R9 2.70392 0.00023 0.00000 0.00602 0.00602 2.70994 R10 2.07857 -0.00031 0.00000 -0.00215 -0.00215 2.07642 R11 2.08228 0.00018 0.00000 -0.00077 -0.00077 2.08151 R12 2.76452 0.00172 0.00000 0.01775 0.01775 2.78227 R13 2.33520 -0.00067 0.00000 -0.00509 -0.00509 2.33010 R14 2.07150 0.00158 0.00000 -0.00834 -0.00834 2.06316 R15 2.68549 -0.00020 0.00000 -0.00268 -0.00270 2.68279 R16 2.51084 -0.00069 0.00000 0.00052 0.00050 2.51133 R17 2.68002 0.00086 0.00000 -0.00522 -0.00519 2.67483 R18 2.67112 0.00023 0.00000 0.00565 0.00566 2.67678 R19 2.52859 0.00162 0.00000 -0.00049 -0.00049 2.52811 R20 1.83359 -0.00014 0.00000 0.00049 0.00049 1.83407 R21 1.87392 0.00145 0.00000 -0.02976 -0.02976 1.84415 A1 1.90580 0.00043 0.00000 0.00418 0.00414 1.90993 A2 1.93284 -0.00013 0.00000 0.00041 0.00036 1.93320 A3 1.94796 -0.00034 0.00000 -0.00569 -0.00571 1.94225 A4 1.88957 -0.00003 0.00000 0.01985 0.01978 1.90936 A5 1.92105 -0.00009 0.00000 -0.01314 -0.01316 1.90788 A6 1.86557 0.00015 0.00000 -0.00511 -0.00513 1.86044 A7 2.16759 0.00069 0.00000 0.00605 0.00609 2.17369 A8 2.09833 -0.00064 0.00000 -0.01091 -0.01094 2.08739 A9 2.01725 -0.00005 0.00000 0.00488 0.00485 2.02210 A10 1.90812 0.00261 0.00000 0.01926 0.01928 1.92740 A11 1.89693 -0.00074 0.00000 -0.00479 -0.00479 1.89214 A12 1.92918 -0.00154 0.00000 -0.01070 -0.01070 1.91848 A13 1.93919 -0.00141 0.00000 -0.00797 -0.00797 1.93122 A14 1.92272 0.00051 0.00000 -0.00257 -0.00253 1.92019 A15 1.86742 0.00046 0.00000 0.00609 0.00606 1.87347 A16 2.15295 0.00031 0.00000 -0.00110 -0.00111 2.15183 A17 2.04718 -0.00057 0.00000 -0.00708 -0.00710 2.04008 A18 2.08239 0.00034 0.00000 0.00854 0.00852 2.09091 A19 2.10505 -0.00132 0.00000 -0.01479 -0.01483 2.09021 A20 2.06795 0.00075 0.00000 0.01129 0.01124 2.07919 A21 2.11002 0.00057 0.00000 0.00319 0.00314 2.11316 A22 2.07715 0.00092 0.00000 -0.00900 -0.00916 2.06799 A23 2.04996 -0.00045 0.00000 -0.00092 -0.00097 2.04899 A24 2.15579 -0.00048 0.00000 0.00925 0.00906 2.16485 A25 2.14107 0.00031 0.00000 0.00992 0.00979 2.15086 A26 2.07914 -0.00024 0.00000 -0.00706 -0.00717 2.07197 A27 2.06280 -0.00007 0.00000 -0.00327 -0.00328 2.05952 A28 2.08666 -0.00027 0.00000 0.00141 0.00144 2.08810 A29 2.05762 -0.00047 0.00000 -0.00442 -0.00443 2.05319 A30 2.13891 0.00075 0.00000 0.00301 0.00299 2.14190 A31 2.08926 -0.00046 0.00000 -0.00642 -0.00641 2.08285 A32 1.87665 0.00070 0.00000 -0.00726 -0.00726 1.86938 A33 1.87258 -0.00115 0.00000 0.00035 0.00035 1.87292 D1 -2.81863 -0.00018 0.00000 -0.21453 -0.21450 -3.03313 D2 0.34264 -0.00032 0.00000 -0.19659 -0.19658 0.14606 D3 1.38545 -0.00033 0.00000 -0.24184 -0.24185 1.14360 D4 -1.73647 -0.00048 0.00000 -0.22390 -0.22393 -1.96039 D5 -0.69076 -0.00022 0.00000 -0.23197 -0.23196 -0.92272 D6 2.47050 -0.00036 0.00000 -0.21403 -0.21404 2.25647 D7 3.10232 0.00014 0.00000 -0.02748 -0.02725 3.07506 D8 -0.01421 0.00029 0.00000 0.00136 0.00138 -0.01282 D9 -0.03287 -0.00014 0.00000 -0.02894 -0.02881 -0.06167 D10 3.13380 0.00002 0.00000 -0.00011 -0.00017 3.13363 D11 0.00871 -0.00008 0.00000 -0.00259 -0.00261 0.00610 D12 -3.13902 0.00018 0.00000 -0.00124 -0.00117 -3.14019 D13 2.19981 -0.00099 0.00000 -0.00745 -0.00744 2.19237 D14 -0.96847 -0.00115 0.00000 -0.03832 -0.03830 -1.00677 D15 0.08043 -0.00040 0.00000 -0.00650 -0.00649 0.07394 D16 -3.08784 -0.00056 0.00000 -0.03737 -0.03735 -3.12520 D17 -1.96405 0.00036 0.00000 -0.00491 -0.00495 -1.96899 D18 1.15086 0.00020 0.00000 -0.03578 -0.03581 1.11505 D19 2.92400 0.00075 0.00000 0.05038 0.05041 2.97441 D20 -1.26558 0.00064 0.00000 0.05190 0.05189 -1.21369 D21 0.80077 0.00065 0.00000 0.05284 0.05283 0.85360 D22 3.10412 0.00190 0.00000 -0.00708 -0.00708 3.09705 D23 -0.01702 0.00146 0.00000 0.01722 0.01722 0.00020 D24 0.00235 -0.00050 0.00000 -0.01774 -0.01774 -0.01540 D25 -3.11880 -0.00095 0.00000 0.00655 0.00655 -3.11224 D26 -3.12005 -0.00030 0.00000 0.01353 0.01344 -3.10662 D27 0.02183 -0.00036 0.00000 0.01410 0.01405 0.03589 D28 0.00139 -0.00015 0.00000 -0.00475 -0.00475 -0.00337 D29 -3.13991 -0.00021 0.00000 -0.00419 -0.00414 3.13914 D30 3.11994 0.00013 0.00000 -0.01398 -0.01414 3.10580 D31 -0.00192 0.00001 0.00000 0.00422 0.00423 0.00231 D32 -3.10852 -0.00086 0.00000 0.02223 0.02230 -3.08622 D33 0.01281 -0.00042 0.00000 -0.00189 -0.00188 0.01093 D34 0.05937 -0.00072 0.00000 0.05277 0.05297 0.11234 D35 -3.10249 -0.00028 0.00000 0.02865 0.02879 -3.07370 D36 3.11508 0.00078 0.00000 -0.01956 -0.01939 3.09569 D37 -0.02683 0.00085 0.00000 -0.02015 -0.02004 -0.04687 D38 -0.00699 0.00036 0.00000 0.00348 0.00347 -0.00352 D39 3.13430 0.00042 0.00000 0.00289 0.00282 3.13711 D40 -3.09988 -0.00037 0.00000 0.04061 0.04058 -3.05930 D41 0.04202 -0.00043 0.00000 0.04120 0.04122 0.08324 Item Value Threshold Converged? Maximum Force 0.002614 0.002500 NO RMS Force 0.000741 0.001667 YES Maximum Displacement 0.402912 0.010000 NO RMS Displacement 0.083441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.684337 0.000000 3 C 5.788922 2.491834 0.000000 4 C 5.013725 3.777359 3.069922 0.000000 5 C 1.504825 2.306757 4.285192 3.789341 0.000000 6 C 4.287571 1.390402 1.508425 2.540788 2.783182 7 C 3.828503 2.397506 2.582446 1.472312 2.451713 8 C 2.529989 2.720413 3.847156 2.485587 1.419673 9 N 2.444892 1.343612 3.762643 4.277997 1.328941 10 O 6.514492 3.514617 1.434039 3.045906 5.045700 11 O 2.790234 4.055613 4.993851 2.852418 2.359524 12 O 5.210058 4.779622 4.302917 1.233037 4.254903 13 H 1.091926 3.865493 6.207934 5.887151 2.133089 14 H 1.096292 4.280333 6.267932 5.232471 2.153159 15 H 1.095893 4.373767 6.293986 5.181268 2.159320 16 H 4.509991 1.088414 2.675388 4.678020 3.266334 17 H 6.149996 2.526408 1.098796 4.135348 4.687321 18 H 6.250425 3.167639 1.101486 3.145791 4.767839 19 H 5.966218 4.124893 2.693877 1.091778 4.640966 20 H 7.434782 4.301388 1.953789 3.725621 5.950867 21 H 3.756150 4.487498 4.931328 2.297845 3.164599 6 7 8 9 10 6 C 0.000000 7 C 1.415459 0.000000 8 C 2.427479 1.416489 0.000000 9 N 2.420145 2.807670 2.393574 0.000000 10 O 2.417041 3.056750 4.391770 4.692635 0.000000 11 O 3.674984 2.417626 1.337817 3.581960 5.365875 12 O 3.668394 2.383486 2.837574 5.031874 4.182485 13 H 4.760754 4.583780 3.423683 2.523436 7.043067 14 H 4.773371 4.189559 2.876344 3.123442 6.786387 15 H 4.811612 4.158911 2.800044 3.223585 7.065312 16 H 2.147741 3.392119 3.808060 2.065324 3.747481 17 H 2.128309 3.452348 4.552160 3.869242 2.091709 18 H 2.149613 2.922319 4.207557 4.354051 2.085953 19 H 2.749941 2.193994 3.451727 4.896844 2.388704 20 H 3.238739 3.907177 5.282974 5.543530 0.970550 21 H 3.808273 2.409564 1.875911 4.265637 5.115953 11 12 13 14 15 11 O 0.000000 12 O 2.593206 0.000000 13 H 3.857485 6.203200 0.000000 14 H 2.867139 5.290270 1.785867 0.000000 15 H 2.682102 5.203084 1.784608 1.757584 0.000000 16 H 5.141951 5.756705 4.477778 5.120453 5.247624 17 H 5.798029 5.366161 6.390395 6.676803 6.747499 18 H 5.243585 4.320022 6.702508 6.828380 6.592862 19 H 3.940957 2.012567 6.770913 6.213085 6.189958 20 H 6.228866 4.819037 7.942808 7.741581 7.954623 21 H 0.975884 1.720479 4.816920 3.773578 3.636960 16 17 18 19 20 16 H 0.000000 17 H 2.237094 0.000000 18 H 3.377033 1.772612 0.000000 19 H 4.850353 3.786487 2.648317 0.000000 20 H 4.391628 2.385487 2.250634 2.870390 0.000000 21 H 5.567732 5.856274 5.098080 3.370852 5.917912 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.321451 -0.620511 0.179186 2 6 0 -0.104573 -1.947474 -0.096267 3 6 0 -2.424488 -1.076289 -0.357546 4 6 0 -1.116702 1.691625 -0.127839 5 6 0 1.825809 -0.690850 0.028828 6 6 0 -0.946136 -0.843093 -0.169285 7 6 0 -0.345046 0.437731 -0.127995 8 6 0 1.066297 0.507160 -0.029336 9 7 0 1.234182 -1.880383 -0.003921 10 8 0 -3.171130 -0.410785 0.670120 11 8 0 1.732203 1.666753 0.011502 12 8 0 -0.596392 2.806511 -0.046058 13 1 0 3.742669 -1.624348 0.094403 14 1 0 3.594693 -0.191829 1.150487 15 1 0 3.768101 0.025704 -0.584941 16 1 0 -0.529331 -2.949362 -0.117375 17 1 0 -2.610992 -2.158857 -0.332743 18 1 0 -2.738787 -0.711591 -1.348244 19 1 0 -2.203735 1.602428 -0.176656 20 1 0 -4.107699 -0.460923 0.420539 21 1 0 1.068678 2.381825 0.038984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3317096 0.8246934 0.5238702 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.7883355886 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673471673 A.U. after 13 cycles Convg = 0.5823D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013552863 RMS 0.001887976 Step number 24 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.29D-01 RLast= 5.66D-01 DXMaxT set to 3.69D-01 Eigenvalues --- 0.00049 0.00430 0.00518 0.01309 0.01589 Eigenvalues --- 0.01759 0.01931 0.02011 0.02093 0.02266 Eigenvalues --- 0.02593 0.03311 0.05446 0.07066 0.07254 Eigenvalues --- 0.07487 0.07665 0.09353 0.11537 0.13991 Eigenvalues --- 0.15206 0.16003 0.16017 0.16086 0.16138 Eigenvalues --- 0.16797 0.21006 0.22724 0.23383 0.24386 Eigenvalues --- 0.24675 0.25012 0.25465 0.26551 0.29937 Eigenvalues --- 0.33239 0.34298 0.34497 0.34612 0.34722 Eigenvalues --- 0.34942 0.35090 0.38532 0.41329 0.42011 Eigenvalues --- 0.43074 0.43595 0.44457 0.45672 0.51374 Eigenvalues --- 0.52242 0.53552 0.54176 0.72463 0.78101 Eigenvalues --- 0.91086 0.973011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02478437 RMS(Int)= 0.00037847 Iteration 2 RMS(Cart)= 0.00041465 RMS(Int)= 0.00002721 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84371 -0.00058 0.00000 -0.00217 -0.00217 2.84154 R2 2.06344 -0.00010 0.00000 -0.00017 -0.00017 2.06327 R3 2.07169 0.00046 0.00000 0.00128 0.00128 2.07297 R4 2.07094 -0.00005 0.00000 -0.00090 -0.00090 2.07004 R5 2.62748 -0.00185 0.00000 -0.00306 -0.00306 2.62442 R6 2.53906 0.00130 0.00000 0.00330 0.00330 2.54236 R7 2.05680 0.00005 0.00000 -0.00177 -0.00177 2.05504 R8 2.85051 0.00003 0.00000 -0.00031 -0.00031 2.85020 R9 2.70994 -0.00179 0.00000 -0.00453 -0.00453 2.70541 R10 2.07642 0.00022 0.00000 0.00126 0.00126 2.07768 R11 2.08151 0.00037 0.00000 0.00027 0.00027 2.08177 R12 2.78227 -0.00283 0.00000 -0.00980 -0.00980 2.77246 R13 2.33010 0.00076 0.00000 0.00190 0.00190 2.33201 R14 2.06316 0.00527 0.00000 0.00670 0.00670 2.06986 R15 2.68279 0.00057 0.00000 0.00131 0.00131 2.68410 R16 2.51133 -0.00044 0.00000 -0.00029 -0.00029 2.51104 R17 2.67483 0.00099 0.00000 0.00311 0.00311 2.67794 R18 2.67678 -0.00148 0.00000 -0.00536 -0.00536 2.67142 R19 2.52811 0.00290 0.00000 0.00209 0.00209 2.53020 R20 1.83407 -0.00042 0.00000 -0.00064 -0.00064 1.83343 R21 1.84415 0.01355 0.00000 0.01804 0.01804 1.86220 A1 1.90993 -0.00018 0.00000 -0.00304 -0.00305 1.90689 A2 1.93320 0.00015 0.00000 -0.00002 -0.00002 1.93318 A3 1.94225 -0.00003 0.00000 0.00262 0.00262 1.94487 A4 1.90936 -0.00042 0.00000 -0.00671 -0.00672 1.90263 A5 1.90788 0.00048 0.00000 0.00619 0.00618 1.91407 A6 1.86044 0.00000 0.00000 0.00100 0.00100 1.86144 A7 2.17369 -0.00095 0.00000 -0.00392 -0.00391 2.16978 A8 2.08739 0.00104 0.00000 0.00650 0.00649 2.09388 A9 2.02210 -0.00009 0.00000 -0.00256 -0.00257 2.01953 A10 1.92740 -0.00238 0.00000 -0.01213 -0.01212 1.91528 A11 1.89214 0.00069 0.00000 0.00309 0.00309 1.89524 A12 1.91848 0.00003 0.00000 0.00488 0.00488 1.92336 A13 1.93122 0.00081 0.00000 0.00553 0.00553 1.93676 A14 1.92019 0.00129 0.00000 0.00236 0.00236 1.92255 A15 1.87347 -0.00039 0.00000 -0.00337 -0.00338 1.87009 A16 2.15183 0.00128 0.00000 0.00061 0.00060 2.15243 A17 2.04008 -0.00061 0.00000 0.00288 0.00287 2.04296 A18 2.09091 -0.00064 0.00000 -0.00355 -0.00355 2.08736 A19 2.09021 0.00069 0.00000 0.00647 0.00639 2.09661 A20 2.07919 -0.00093 0.00000 -0.00445 -0.00453 2.07466 A21 2.11316 0.00026 0.00000 -0.00131 -0.00136 2.11180 A22 2.06799 0.00367 0.00000 0.00738 0.00733 2.07532 A23 2.04899 0.00039 0.00000 0.00072 0.00070 2.04968 A24 2.16485 -0.00405 0.00000 -0.00727 -0.00732 2.15753 A25 2.15086 -0.00441 0.00000 -0.00699 -0.00704 2.14382 A26 2.07197 0.00370 0.00000 0.00529 0.00525 2.07722 A27 2.05952 0.00072 0.00000 0.00227 0.00227 2.06179 A28 2.08810 -0.00087 0.00000 -0.00093 -0.00091 2.08720 A29 2.05319 -0.00084 0.00000 0.00099 0.00097 2.05416 A30 2.14190 0.00170 0.00000 -0.00005 -0.00007 2.14183 A31 2.08285 0.00044 0.00000 0.00322 0.00324 2.08608 A32 1.86938 0.00114 0.00000 0.00460 0.00460 1.87399 A33 1.87292 0.00076 0.00000 0.00046 0.00046 1.87339 D1 -3.03313 -0.00018 0.00000 0.04310 0.04311 -2.99002 D2 0.14606 -0.00083 0.00000 0.02202 0.02202 0.16808 D3 1.14360 0.00037 0.00000 0.05343 0.05343 1.19703 D4 -1.96039 -0.00029 0.00000 0.03235 0.03234 -1.92805 D5 -0.92272 0.00028 0.00000 0.05051 0.05051 -0.87221 D6 2.25647 -0.00037 0.00000 0.02943 0.02942 2.28589 D7 3.07506 0.00043 0.00000 0.02098 0.02107 3.09614 D8 -0.01282 0.00026 0.00000 0.00478 0.00478 -0.00804 D9 -0.06167 0.00011 0.00000 0.01619 0.01624 -0.04543 D10 3.13363 -0.00006 0.00000 -0.00001 -0.00005 3.13358 D11 0.00610 -0.00025 0.00000 -0.00270 -0.00271 0.00339 D12 -3.14019 0.00006 0.00000 0.00195 0.00197 -3.13823 D13 2.19237 -0.00023 0.00000 -0.00124 -0.00124 2.19113 D14 -1.00677 0.00013 0.00000 0.01643 0.01643 -0.99034 D15 0.07394 -0.00020 0.00000 -0.00254 -0.00254 0.07140 D16 -3.12520 0.00015 0.00000 0.01512 0.01513 -3.11007 D17 -1.96899 -0.00015 0.00000 -0.00300 -0.00301 -1.97200 D18 1.11505 0.00020 0.00000 0.01466 0.01466 1.12971 D19 2.97441 0.00024 0.00000 -0.03203 -0.03202 2.94239 D20 -1.21369 0.00008 0.00000 -0.03248 -0.03249 -1.24618 D21 0.85360 0.00092 0.00000 -0.03174 -0.03174 0.82186 D22 3.09705 0.00098 0.00000 0.00735 0.00734 3.10439 D23 0.00020 0.00055 0.00000 -0.00833 -0.00833 -0.00813 D24 -0.01540 0.00003 0.00000 0.01008 0.01008 -0.00532 D25 -3.11224 -0.00040 0.00000 -0.00560 -0.00560 -3.11784 D26 -3.10662 -0.00065 0.00000 -0.01600 -0.01604 -3.12266 D27 0.03589 -0.00058 0.00000 -0.01763 -0.01765 0.01824 D28 -0.00337 -0.00001 0.00000 0.00543 0.00544 0.00207 D29 3.13914 0.00006 0.00000 0.00381 0.00383 -3.14021 D30 3.10580 0.00079 0.00000 0.01900 0.01892 3.12471 D31 0.00231 0.00012 0.00000 -0.00254 -0.00254 -0.00022 D32 -3.08622 -0.00062 0.00000 -0.01722 -0.01720 -3.10342 D33 0.01093 -0.00012 0.00000 -0.00158 -0.00158 0.00935 D34 0.11234 -0.00108 0.00000 -0.03492 -0.03483 0.07751 D35 -3.07370 -0.00058 0.00000 -0.01927 -0.01922 -3.09291 D36 3.09569 0.00029 0.00000 0.01144 0.01151 3.10720 D37 -0.04687 0.00021 0.00000 0.01315 0.01320 -0.03367 D38 -0.00352 0.00002 0.00000 -0.00316 -0.00317 -0.00669 D39 3.13711 -0.00005 0.00000 -0.00145 -0.00149 3.13563 D40 -3.05930 -0.00157 0.00000 -0.02456 -0.02457 -3.08387 D41 0.08324 -0.00150 0.00000 -0.02624 -0.02622 0.05701 Item Value Threshold Converged? Maximum Force 0.013553 0.002500 NO RMS Force 0.001888 0.001667 NO Maximum Displacement 0.096295 0.010000 NO RMS Displacement 0.024784 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.684188 0.000000 3 C 5.789173 2.495724 0.000000 4 C 5.015822 3.769920 3.049201 0.000000 5 C 1.503676 2.310317 4.286705 3.785333 0.000000 6 C 4.286665 1.388781 1.508263 2.532803 2.783182 7 C 3.828086 2.398046 2.578707 1.467124 2.449218 8 C 2.534250 2.723648 3.844262 2.482512 1.420366 9 N 2.440510 1.345358 3.765984 4.270003 1.328787 10 O 6.487602 3.505772 1.431640 3.009382 5.018119 11 O 2.799816 4.060056 4.989635 2.853555 2.361754 12 O 5.220347 4.777275 4.283143 1.234045 4.256261 13 H 1.091833 3.858672 6.202182 5.880732 2.129799 14 H 1.096967 4.277748 6.274095 5.268129 2.152642 15 H 1.095418 4.378868 6.293687 5.165329 2.159805 16 H 4.504864 1.087479 2.688344 4.672142 3.266990 17 H 6.158776 2.537297 1.099461 4.117573 4.697822 18 H 6.260800 3.175243 1.101627 3.124621 4.780968 19 H 5.970233 4.116704 2.666424 1.095324 4.639542 20 H 7.411057 4.304229 1.954562 3.664429 5.927694 21 H 3.776718 4.496605 4.923650 2.297034 3.175705 6 7 8 9 10 6 C 0.000000 7 C 1.417106 0.000000 8 C 2.428112 1.413653 0.000000 9 N 2.417753 2.804136 2.393134 0.000000 10 O 2.404759 3.028564 4.358386 4.674286 0.000000 11 O 3.676564 2.416033 1.338923 3.583282 5.327796 12 O 3.663745 2.380057 2.838231 5.029506 4.140675 13 H 4.752212 4.576507 3.422623 2.515566 7.018329 14 H 4.782377 4.210234 2.903366 3.108487 6.765628 15 H 4.808198 4.147598 2.790270 3.229458 7.030633 16 H 2.149475 3.394291 3.810177 2.064462 3.756358 17 H 2.130944 3.453129 4.556581 3.882342 2.094023 18 H 2.153118 2.926763 4.215370 4.365911 2.085658 19 H 2.742081 2.194067 3.452341 4.890071 2.358565 20 H 3.228895 3.871866 5.245242 5.536513 0.970210 21 H 3.812156 2.410279 1.884183 4.274363 5.078228 11 12 13 14 15 11 O 0.000000 12 O 2.597280 0.000000 13 H 3.862638 6.206150 0.000000 14 H 2.912760 5.341934 1.782080 0.000000 15 H 2.666734 5.188900 1.788049 1.758399 0.000000 16 H 5.145184 5.754929 4.465422 5.106918 5.252069 17 H 5.801190 5.349992 6.394453 6.683359 6.760766 18 H 5.250318 4.299751 6.701079 6.848536 6.605231 19 H 3.945704 2.014391 6.765362 6.248849 6.177967 20 H 6.179977 4.747293 7.924286 7.721843 7.921420 21 H 0.985432 1.717449 4.832016 3.838456 3.626800 16 17 18 19 20 16 H 0.000000 17 H 2.258824 0.000000 18 H 3.389183 1.771054 0.000000 19 H 4.843589 3.759491 2.610531 0.000000 20 H 4.419245 2.403578 2.244236 2.802923 0.000000 21 H 5.576277 5.856008 5.094153 3.372729 5.860639 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.327320 -0.594162 0.174283 2 6 0 -0.085547 -1.952414 -0.109846 3 6 0 -2.416286 -1.093366 -0.351361 4 6 0 -1.138518 1.667320 -0.142677 5 6 0 1.831906 -0.672094 0.037520 6 6 0 -0.936713 -0.857180 -0.178331 7 6 0 -0.348606 0.431099 -0.126787 8 6 0 1.058443 0.517750 -0.021345 9 7 0 1.253206 -1.867404 -0.007361 10 8 0 -3.137659 -0.423135 0.687873 11 8 0 1.709895 1.686485 0.027469 12 8 0 -0.638505 2.792489 -0.059914 13 1 0 3.753004 -1.591517 0.047092 14 1 0 3.607915 -0.209193 1.162413 15 1 0 3.761701 0.088957 -0.563689 16 1 0 -0.493486 -2.960079 -0.138257 17 1 0 -2.603762 -2.176405 -0.325010 18 1 0 -2.746654 -0.730438 -1.337627 19 1 0 -2.227150 1.562161 -0.202297 20 1 0 -4.077158 -0.441106 0.446369 21 1 0 1.031297 2.401028 0.030366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3347915 0.8278717 0.5261384 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.4142832414 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.673905428 A.U. after 12 cycles Convg = 0.6037D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005754859 RMS 0.000849253 Step number 25 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.42D-01 DXMaxT set to 4.27D-01 Eigenvalues --- 0.00052 0.00429 0.00478 0.01289 0.01566 Eigenvalues --- 0.01718 0.01929 0.01999 0.02105 0.02230 Eigenvalues --- 0.02332 0.02852 0.05241 0.06974 0.07254 Eigenvalues --- 0.07540 0.07644 0.08856 0.11400 0.13922 Eigenvalues --- 0.15150 0.15885 0.16009 0.16067 0.16139 Eigenvalues --- 0.16671 0.20581 0.22722 0.23434 0.24476 Eigenvalues --- 0.24554 0.24987 0.25197 0.26601 0.29135 Eigenvalues --- 0.33008 0.34223 0.34501 0.34610 0.34707 Eigenvalues --- 0.34906 0.35076 0.37393 0.40032 0.41507 Eigenvalues --- 0.42538 0.43435 0.44459 0.45776 0.48923 Eigenvalues --- 0.51413 0.52313 0.54108 0.63353 0.76450 Eigenvalues --- 0.83047 0.958151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.58484 -0.47516 -2.96213 0.02154 1.04269 DIIS coeff's: 0.78822 Cosine: 0.900 > 0.620 Length: 1.297 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05236169 RMS(Int)= 0.00188677 Iteration 2 RMS(Cart)= 0.00198291 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00001807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84154 0.00005 0.00319 -0.00201 0.00118 2.84272 R2 2.06327 -0.00004 0.00126 -0.00029 0.00097 2.06423 R3 2.07297 0.00030 -0.00025 0.00011 -0.00013 2.07283 R4 2.07004 -0.00002 -0.00224 0.00110 -0.00114 2.06890 R5 2.62442 -0.00115 -0.00245 -0.00112 -0.00357 2.62085 R6 2.54236 0.00055 0.00024 0.00071 0.00094 2.54330 R7 2.05504 0.00061 0.00143 -0.00024 0.00119 2.05623 R8 2.85020 0.00068 0.00114 -0.00022 0.00091 2.85112 R9 2.70541 -0.00040 -0.00418 -0.00078 -0.00496 2.70045 R10 2.07768 -0.00007 -0.00056 0.00072 0.00017 2.07785 R11 2.08177 0.00032 -0.00001 0.00137 0.00135 2.08313 R12 2.77246 -0.00028 0.00039 -0.00211 -0.00173 2.77074 R13 2.33201 0.00043 -0.00279 0.00167 -0.00112 2.33089 R14 2.06986 0.00253 0.00816 0.00045 0.00861 2.07847 R15 2.68410 0.00013 0.00136 -0.00084 0.00051 2.68462 R16 2.51104 -0.00072 0.00057 -0.00119 -0.00062 2.51042 R17 2.67794 0.00102 -0.00144 0.00289 0.00145 2.67940 R18 2.67142 -0.00022 -0.00304 -0.00043 -0.00346 2.66795 R19 2.53020 0.00129 0.00610 -0.00123 0.00487 2.53507 R20 1.83343 -0.00006 -0.00122 0.00119 -0.00003 1.83340 R21 1.86220 0.00575 0.00715 0.00333 0.01048 1.87268 A1 1.90689 0.00014 0.00435 -0.00152 0.00286 1.90975 A2 1.93318 0.00029 -0.00240 0.00367 0.00129 1.93447 A3 1.94487 -0.00037 -0.00005 -0.00342 -0.00345 1.94142 A4 1.90263 -0.00023 -0.00832 0.00312 -0.00518 1.89745 A5 1.91407 0.00019 -0.00240 0.00027 -0.00210 1.91197 A6 1.86144 -0.00001 0.00842 -0.00197 0.00646 1.86790 A7 2.16978 0.00013 -0.00216 0.00004 -0.00212 2.16766 A8 2.09388 0.00003 0.00019 0.00180 0.00198 2.09586 A9 2.01953 -0.00016 0.00197 -0.00183 0.00013 2.01965 A10 1.91528 0.00055 -0.00403 -0.00466 -0.00868 1.90659 A11 1.89524 -0.00016 0.00074 0.00042 0.00116 1.89640 A12 1.92336 -0.00071 -0.00599 0.00295 -0.00303 1.92033 A13 1.93676 -0.00052 0.00271 0.00071 0.00342 1.94017 A14 1.92255 0.00073 0.00623 0.00124 0.00747 1.93002 A15 1.87009 0.00007 0.00031 -0.00051 -0.00023 1.86986 A16 2.15243 0.00065 0.00293 -0.00095 0.00192 2.15435 A17 2.04296 -0.00037 -0.00475 0.00354 -0.00127 2.04168 A18 2.08736 -0.00024 0.00237 -0.00263 -0.00032 2.08704 A19 2.09661 -0.00040 0.00315 -0.00030 0.00280 2.09941 A20 2.07466 0.00006 -0.00360 0.00027 -0.00339 2.07127 A21 2.11180 0.00034 0.00081 -0.00010 0.00068 2.11248 A22 2.07532 0.00180 0.01475 0.00056 0.01529 2.09061 A23 2.04968 -0.00014 -0.00000 -0.00024 -0.00025 2.04944 A24 2.15753 -0.00166 -0.01453 -0.00004 -0.01459 2.14294 A25 2.14382 -0.00109 -0.01139 0.00334 -0.00809 2.13573 A26 2.07722 0.00102 0.00738 -0.00216 0.00517 2.08239 A27 2.06179 0.00008 0.00431 -0.00103 0.00327 2.06506 A28 2.08720 -0.00035 -0.00420 0.00095 -0.00323 2.08397 A29 2.05416 -0.00051 0.00354 -0.00087 0.00266 2.05682 A30 2.14183 0.00086 0.00066 -0.00008 0.00056 2.14239 A31 2.08608 -0.00006 0.00126 0.00034 0.00162 2.08770 A32 1.87399 0.00088 0.00530 -0.00083 0.00447 1.87846 A33 1.87339 -0.00072 -0.00023 -0.00412 -0.00434 1.86904 D1 -2.99002 -0.00016 0.14735 -0.05752 0.08982 -2.90020 D2 0.16808 -0.00030 0.13002 -0.04847 0.08155 0.24963 D3 1.19703 -0.00013 0.15629 -0.06270 0.09359 1.29063 D4 -1.92805 -0.00028 0.13896 -0.05365 0.08532 -1.84273 D5 -0.87221 -0.00007 0.14731 -0.06042 0.08688 -0.78534 D6 2.28589 -0.00021 0.12998 -0.05137 0.07860 2.36449 D7 3.09614 0.00014 0.01083 0.00007 0.01092 3.10706 D8 -0.00804 0.00010 0.00287 -0.00810 -0.00523 -0.01327 D9 -0.04543 0.00004 0.00576 0.01071 0.01648 -0.02895 D10 3.13358 0.00000 -0.00220 0.00254 0.00033 3.13391 D11 0.00339 -0.00001 -0.00174 0.00727 0.00554 0.00893 D12 -3.13823 0.00009 0.00315 -0.00296 0.00019 -3.13803 D13 2.19113 -0.00068 -0.04927 -0.00359 -0.05286 2.13827 D14 -0.99034 -0.00059 -0.04054 0.00511 -0.03543 -1.02577 D15 0.07140 -0.00028 -0.05059 -0.00187 -0.05245 0.01895 D16 -3.11007 -0.00019 -0.04186 0.00684 -0.03502 3.13810 D17 -1.97200 0.00013 -0.04796 -0.00317 -0.05114 -2.02314 D18 1.12971 0.00022 -0.03924 0.00554 -0.03371 1.09600 D19 2.94239 0.00062 0.11193 0.01889 0.13082 3.07321 D20 -1.24618 0.00044 0.11195 0.01684 0.12879 -1.11740 D21 0.82186 0.00068 0.11801 0.01744 0.13546 0.95732 D22 3.10439 0.00136 0.03994 0.00172 0.04167 -3.13713 D23 -0.00813 0.00095 0.01944 -0.00458 0.01486 0.00673 D24 -0.00532 -0.00017 0.02276 0.00336 0.02612 0.02080 D25 -3.11784 -0.00058 0.00225 -0.00294 -0.00069 -3.11853 D26 -3.12266 -0.00029 -0.02298 0.00642 -0.01658 -3.13924 D27 0.01824 -0.00024 -0.02349 0.01160 -0.01191 0.00633 D28 0.00207 -0.00014 -0.00532 -0.00282 -0.00814 -0.00608 D29 -3.14021 -0.00010 -0.00583 0.00236 -0.00348 3.13949 D30 3.12471 0.00016 0.02042 -0.01067 0.00973 3.13444 D31 -0.00022 0.00003 0.00290 -0.00153 0.00137 0.00115 D32 -3.10342 -0.00064 -0.02539 -0.00294 -0.02834 -3.13176 D33 0.00935 -0.00021 -0.00503 0.00329 -0.00175 0.00759 D34 0.07751 -0.00076 -0.03419 -0.01154 -0.04572 0.03178 D35 -3.09291 -0.00034 -0.01383 -0.00532 -0.01914 -3.11205 D36 3.10720 0.00061 0.02577 0.00786 0.03362 3.14082 D37 -0.03367 0.00056 0.02632 0.00240 0.02872 -0.00495 D38 -0.00669 0.00023 0.00632 0.00178 0.00810 0.00140 D39 3.13563 0.00019 0.00687 -0.00367 0.00319 3.13881 D40 -3.08387 -0.00088 -0.04771 -0.00550 -0.05321 -3.13707 D41 0.05701 -0.00083 -0.04824 -0.00014 -0.04838 0.00864 Item Value Threshold Converged? Maximum Force 0.005755 0.002500 NO RMS Force 0.000849 0.001667 YES Maximum Displacement 0.190249 0.010000 NO RMS Displacement 0.052428 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.684098 0.000000 3 C 5.790774 2.505696 0.000000 4 C 5.020724 3.764652 3.020124 0.000000 5 C 1.504302 2.311554 4.287639 3.784617 0.000000 6 C 4.286026 1.386894 1.508747 2.527068 2.781907 7 C 3.827063 2.396920 2.569663 1.466211 2.445567 8 C 2.537071 2.726426 3.839466 2.483920 1.420638 9 N 2.438355 1.345858 3.772981 4.265832 1.328459 10 O 6.461859 3.483698 1.429017 3.017955 4.991643 11 O 2.808219 4.065530 4.983049 2.859306 2.366066 12 O 5.235037 4.776636 4.253096 1.233453 4.262549 13 H 1.092346 3.864217 6.207117 5.875638 2.132812 14 H 1.096897 4.258486 6.278151 5.330263 2.154067 15 H 1.094813 4.390572 6.289977 5.129285 2.157448 16 H 4.503740 1.088108 2.707056 4.667223 3.268411 17 H 6.171505 2.554585 1.099550 4.093139 4.709218 18 H 6.263815 3.200418 1.102344 3.045383 4.784376 19 H 5.975641 4.107139 2.625140 1.099882 4.639060 20 H 7.398543 4.273711 1.955267 3.728927 5.915567 21 H 3.791208 4.500231 4.906831 2.297900 3.182408 6 7 8 9 10 6 C 0.000000 7 C 1.417875 0.000000 8 C 2.429574 1.411820 0.000000 9 N 2.415165 2.800192 2.393547 0.000000 10 O 2.395685 3.020178 4.338538 4.646980 0.000000 11 O 3.680271 2.417027 1.341499 3.587179 5.309964 12 O 3.660267 2.379943 2.844194 5.031683 4.150565 13 H 4.751117 4.570597 3.420148 2.523407 7.004130 14 H 4.788859 4.242092 2.945747 3.076029 6.743116 15 H 4.801615 4.122013 2.761543 3.246342 6.992400 16 H 2.149504 3.394750 3.813528 2.065491 3.738221 17 H 2.132287 3.449239 4.560360 3.900167 2.094198 18 H 2.151881 2.899695 4.200598 4.385740 2.089213 19 H 2.733028 2.196079 3.456197 4.883764 2.381465 20 H 3.231180 3.900336 5.257592 5.506611 0.970193 21 H 3.812345 2.408475 1.887575 4.278991 5.069080 11 12 13 14 15 11 O 0.000000 12 O 2.607890 0.000000 13 H 3.861086 6.207246 0.000000 14 H 2.990487 5.438052 1.779144 0.000000 15 H 2.618905 5.144495 1.786650 1.762080 0.000000 16 H 5.151231 5.754113 4.472532 5.073445 5.271779 17 H 5.803696 5.325769 6.413238 6.690204 6.773046 18 H 5.227197 4.210785 6.700743 6.858357 6.604542 19 H 3.955603 2.017541 6.760939 6.305153 6.148632 20 H 6.204712 4.816007 7.912091 7.706417 7.912247 21 H 0.990980 1.722465 4.833817 3.937447 3.576462 16 17 18 19 20 16 H 0.000000 17 H 2.287020 0.000000 18 H 3.432600 1.771554 0.000000 19 H 4.832753 3.719686 2.504058 0.000000 20 H 4.372937 2.359941 2.296694 2.888837 0.000000 21 H 5.580490 5.847993 5.043133 3.378537 5.900762 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.327447 -0.597018 0.170487 2 6 0 -0.085344 -1.950645 -0.134687 3 6 0 -2.419646 -1.068277 -0.360460 4 6 0 -1.144243 1.661934 -0.159361 5 6 0 1.830530 -0.669202 0.040279 6 6 0 -0.935179 -0.856233 -0.193988 7 6 0 -0.347306 0.431867 -0.119332 8 6 0 1.056577 0.521435 0.000363 9 7 0 1.253335 -1.863862 -0.026332 10 8 0 -3.108615 -0.450247 0.728323 11 8 0 1.705294 1.693296 0.074704 12 8 0 -0.653371 2.791973 -0.100516 13 1 0 3.759682 -1.573040 -0.061406 14 1 0 3.617313 -0.317119 1.190691 15 1 0 3.747905 0.158670 -0.500905 16 1 0 -0.490916 -2.959285 -0.180896 17 1 0 -2.618963 -2.149087 -0.394106 18 1 0 -2.755869 -0.645937 -1.321576 19 1 0 -2.235794 1.547201 -0.230718 20 1 0 -4.060337 -0.546017 0.566064 21 1 0 1.020155 2.408297 0.037275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3313871 0.8293735 0.5278720 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5363039554 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.674230118 A.U. after 13 cycles Convg = 0.3631D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001297480 RMS 0.000351821 Step number 26 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.52D-01 DXMaxT set to 6.03D-01 Eigenvalues --- 0.00047 0.00353 0.00434 0.01217 0.01466 Eigenvalues --- 0.01714 0.01927 0.01984 0.02082 0.02138 Eigenvalues --- 0.02321 0.02768 0.05236 0.07016 0.07385 Eigenvalues --- 0.07580 0.07666 0.08751 0.11386 0.14063 Eigenvalues --- 0.15349 0.15908 0.16024 0.16077 0.16196 Eigenvalues --- 0.16616 0.20286 0.22786 0.23327 0.24050 Eigenvalues --- 0.24615 0.25080 0.25146 0.26576 0.29101 Eigenvalues --- 0.33030 0.34209 0.34503 0.34617 0.34671 Eigenvalues --- 0.34838 0.35071 0.37093 0.39788 0.41579 Eigenvalues --- 0.42541 0.43454 0.44460 0.45485 0.48524 Eigenvalues --- 0.51410 0.52295 0.54232 0.62330 0.76387 Eigenvalues --- 0.83777 0.959211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.64768 2.38012 -0.53434 -2.38753 -0.37226 DIIS coeff's: 0.65144 0.61489 Cosine: 0.939 > 0.500 Length: 0.793 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.06432774 RMS(Int)= 0.00529035 Iteration 2 RMS(Cart)= 0.00549257 RMS(Int)= 0.00003230 Iteration 3 RMS(Cart)= 0.00003069 RMS(Int)= 0.00002213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84272 -0.00008 0.00110 -0.00241 -0.00131 2.84141 R2 2.06423 -0.00027 -0.00049 -0.00072 -0.00121 2.06302 R3 2.07283 0.00044 -0.00072 0.00064 -0.00008 2.07275 R4 2.06890 0.00002 0.00126 0.00140 0.00266 2.07156 R5 2.62085 -0.00031 0.00047 -0.00159 -0.00112 2.61973 R6 2.54330 0.00049 -0.00004 0.00142 0.00137 2.54467 R7 2.05623 0.00025 0.00053 -0.00009 0.00044 2.05667 R8 2.85112 0.00035 0.00024 0.00018 0.00043 2.85155 R9 2.70045 0.00029 -0.00064 -0.00036 -0.00100 2.69945 R10 2.07785 -0.00005 -0.00077 0.00066 -0.00011 2.07774 R11 2.08313 0.00007 -0.00111 0.00144 0.00033 2.08346 R12 2.77074 -0.00020 0.00351 -0.00275 0.00076 2.77149 R13 2.33089 0.00096 -0.00313 0.00231 -0.00083 2.33006 R14 2.07847 -0.00013 0.00185 0.00032 0.00217 2.08065 R15 2.68462 -0.00001 0.00030 -0.00077 -0.00046 2.68415 R16 2.51042 -0.00031 0.00096 -0.00157 -0.00060 2.50982 R17 2.67940 0.00071 -0.00290 0.00380 0.00089 2.68029 R18 2.66795 0.00005 -0.00181 -0.00043 -0.00224 2.66571 R19 2.53507 -0.00074 0.00311 -0.00184 0.00127 2.53634 R20 1.83340 0.00015 -0.00128 0.00123 -0.00006 1.83334 R21 1.87268 0.00130 -0.00394 0.00450 0.00056 1.87324 A1 1.90975 -0.00040 0.00091 -0.00296 -0.00206 1.90769 A2 1.93447 0.00028 -0.00019 0.00450 0.00430 1.93878 A3 1.94142 0.00010 -0.00055 -0.00272 -0.00327 1.93816 A4 1.89745 -0.00007 0.00611 0.00352 0.00960 1.90706 A5 1.91197 0.00052 -0.00299 0.00259 -0.00040 1.91157 A6 1.86790 -0.00042 -0.00325 -0.00476 -0.00800 1.85990 A7 2.16766 0.00029 -0.00020 0.00048 0.00030 2.16796 A8 2.09586 -0.00014 -0.00208 0.00196 -0.00011 2.09575 A9 2.01965 -0.00016 0.00229 -0.00248 -0.00018 2.01947 A10 1.90659 0.00074 0.00267 -0.00359 -0.00091 1.90568 A11 1.89640 -0.00022 -0.00012 0.00033 0.00022 1.89661 A12 1.92033 -0.00017 -0.00509 0.00354 -0.00155 1.91877 A13 1.94017 -0.00037 0.00021 0.00018 0.00039 1.94056 A14 1.93002 -0.00004 0.00104 0.00076 0.00180 1.93182 A15 1.86986 0.00004 0.00115 -0.00108 0.00004 1.86990 A16 2.15435 -0.00030 0.00130 -0.00134 -0.00011 2.15424 A17 2.04168 0.00033 -0.00511 0.00480 -0.00039 2.04130 A18 2.08704 -0.00002 0.00412 -0.00349 0.00056 2.08760 A19 2.09941 -0.00070 -0.00418 -0.00191 -0.00617 2.09323 A20 2.07127 0.00068 0.00346 0.00201 0.00539 2.07666 A21 2.11248 0.00002 0.00103 -0.00018 0.00080 2.11327 A22 2.09061 -0.00021 0.00393 0.00027 0.00420 2.09480 A23 2.04944 -0.00019 0.00049 -0.00029 0.00020 2.04963 A24 2.14294 0.00039 -0.00455 0.00021 -0.00433 2.13861 A25 2.13573 0.00115 -0.00494 0.00489 -0.00007 2.13566 A26 2.08239 -0.00091 0.00377 -0.00318 0.00057 2.08297 A27 2.06506 -0.00023 0.00119 -0.00169 -0.00051 2.06455 A28 2.08397 0.00026 -0.00107 0.00162 0.00057 2.08454 A29 2.05682 -0.00022 -0.00192 -0.00211 -0.00404 2.05278 A30 2.14239 -0.00004 0.00299 0.00048 0.00346 2.14586 A31 2.08770 -0.00016 -0.00139 -0.00001 -0.00137 2.08633 A32 1.87846 0.00017 0.00136 0.00017 0.00154 1.88000 A33 1.86904 -0.00049 0.00328 -0.00458 -0.00130 1.86775 D1 -2.90020 -0.00047 -0.11256 -0.07158 -0.18413 -3.08433 D2 0.24963 -0.00044 -0.12537 -0.06101 -0.18636 0.06326 D3 1.29063 -0.00031 -0.12056 -0.07686 -0.19743 1.09319 D4 -1.84273 -0.00027 -0.13337 -0.06629 -0.19967 -2.04240 D5 -0.78534 -0.00003 -0.11603 -0.07207 -0.18809 -0.97343 D6 2.36449 0.00001 -0.12884 -0.06150 -0.19033 2.17416 D7 3.10706 0.00009 0.00097 0.00203 0.00300 3.11006 D8 -0.01327 0.00013 0.00714 -0.00778 -0.00064 -0.01391 D9 -0.02895 -0.00002 -0.00870 0.01135 0.00265 -0.02630 D10 3.13391 0.00002 -0.00252 0.00154 -0.00099 3.13292 D11 0.00893 -0.00004 -0.00634 0.00693 0.00059 0.00951 D12 -3.13803 0.00007 0.00295 -0.00201 0.00093 -3.13710 D13 2.13827 -0.00022 -0.01442 0.00070 -0.01373 2.12455 D14 -1.02577 -0.00026 -0.02088 0.01105 -0.00983 -1.03560 D15 0.01895 -0.00007 -0.01625 0.00247 -0.01378 0.00517 D16 3.13810 -0.00012 -0.02271 0.01282 -0.00989 3.12821 D17 -2.02314 0.00010 -0.01465 0.00158 -0.01307 -2.03621 D18 1.09600 0.00006 -0.02110 0.01193 -0.00918 1.08682 D19 3.07321 0.00028 0.01683 0.02129 0.03813 3.11134 D20 -1.11740 0.00025 0.01857 0.01949 0.03805 -1.07935 D21 0.95732 0.00004 0.02076 0.01874 0.03952 0.99683 D22 -3.13713 0.00034 0.00808 0.00270 0.01078 -3.12635 D23 0.00673 0.00025 0.00891 -0.00412 0.00480 0.01153 D24 0.02080 0.00003 -0.00005 0.00561 0.00556 0.02636 D25 -3.11853 -0.00005 0.00078 -0.00121 -0.00042 -3.11895 D26 -3.13924 0.00007 -0.01314 0.00913 -0.00403 3.13992 D27 0.00633 -0.00007 -0.01579 0.01189 -0.00392 0.00241 D28 -0.00608 0.00004 -0.00005 -0.00168 -0.00172 -0.00780 D29 3.13949 -0.00010 -0.00270 0.00108 -0.00162 3.13788 D30 3.13444 -0.00009 0.01547 -0.01259 0.00285 3.13729 D31 0.00115 -0.00005 0.00256 -0.00193 0.00062 0.00176 D32 -3.13176 -0.00022 -0.00343 -0.00302 -0.00642 -3.13818 D33 0.00759 -0.00013 -0.00421 0.00373 -0.00050 0.00709 D34 0.03178 -0.00017 0.00286 -0.01315 -0.01027 0.02151 D35 -3.11205 -0.00009 0.00208 -0.00640 -0.00435 -3.11640 D36 3.14082 0.00014 0.00012 0.00720 0.00736 -3.13501 D37 -0.00495 0.00029 0.00291 0.00429 0.00723 0.00227 D38 0.00140 0.00006 0.00099 0.00065 0.00162 0.00302 D39 3.13881 0.00020 0.00378 -0.00226 0.00149 3.14030 D40 -3.13707 -0.00012 -0.00365 -0.00736 -0.01102 3.13509 D41 0.00864 -0.00027 -0.00640 -0.00450 -0.01090 -0.00226 Item Value Threshold Converged? Maximum Force 0.001297 0.002500 YES RMS Force 0.000352 0.001667 YES Maximum Displacement 0.317997 0.010000 NO RMS Displacement 0.064399 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685935 0.000000 3 C 5.790029 2.508425 0.000000 4 C 5.015040 3.764926 3.015239 0.000000 5 C 1.503610 2.310986 4.287241 3.784407 0.000000 6 C 4.284435 1.386300 1.508973 2.527783 2.780908 7 C 3.822427 2.396961 2.567236 1.466611 2.444743 8 C 2.531752 2.725668 3.836875 2.483668 1.420393 9 N 2.441343 1.346584 3.775772 4.266848 1.328140 10 O 6.454758 3.479098 1.428488 3.024318 4.985949 11 O 2.795151 4.065175 4.982531 2.863410 2.363544 12 O 5.227742 4.776569 4.247663 1.233015 4.262391 13 H 1.091703 3.857984 6.209515 5.882771 2.130227 14 H 1.096854 4.316194 6.285596 5.240642 2.156502 15 H 1.096222 4.348716 6.277807 5.186086 2.155580 16 H 4.507498 1.088343 2.711562 4.667618 3.268183 17 H 6.175589 2.559471 1.099493 4.088972 4.711560 18 H 6.261562 3.206326 1.102519 3.026954 4.783586 19 H 5.971508 4.107376 2.618601 1.101030 4.639368 20 H 7.392985 4.264409 1.955818 3.751562 5.911611 21 H 3.778804 4.501198 4.906838 2.303072 3.180482 6 7 8 9 10 6 C 0.000000 7 C 1.418346 0.000000 8 C 2.428594 1.410635 0.000000 9 N 2.415467 2.800800 2.393596 0.000000 10 O 2.394671 3.019735 4.334313 4.642151 0.000000 11 O 3.681541 2.418845 1.342173 3.585634 5.309458 12 O 3.660498 2.379856 2.844300 5.032375 4.158044 13 H 4.750378 4.574329 3.425011 2.512446 6.970947 14 H 4.793211 4.186916 2.863678 3.152470 6.737244 15 H 4.792981 4.154447 2.817249 3.193975 7.010586 16 H 2.149097 3.395016 3.813014 2.066203 3.733238 17 H 2.132601 3.448117 4.559881 3.905745 2.093966 18 H 2.151081 2.891547 4.194343 4.391013 2.090155 19 H 2.733733 2.197107 3.456577 4.885115 2.392396 20 H 3.231845 3.909068 5.260737 5.498473 0.970163 21 H 3.815018 2.411015 1.887502 4.278694 5.073917 11 12 13 14 15 11 O 0.000000 12 O 2.612936 0.000000 13 H 3.865716 6.216813 0.000000 14 H 2.824013 5.310456 1.784688 0.000000 15 H 2.732135 5.228845 1.787024 1.757948 0.000000 16 H 5.151040 5.754167 4.463616 5.160875 5.211300 17 H 5.804718 5.321093 6.416085 6.733842 6.741788 18 H 5.221831 4.189843 6.731443 6.840083 6.581900 19 H 3.960698 2.018457 6.767403 6.233314 6.194216 20 H 6.215117 4.841408 7.882512 7.701626 7.929928 21 H 0.991277 1.728477 4.839879 3.775122 3.682611 16 17 18 19 20 16 H 0.000000 17 H 2.294372 0.000000 18 H 3.443349 1.771674 0.000000 19 H 4.832832 3.712975 2.480291 0.000000 20 H 4.357620 2.347287 2.312618 2.919241 0.000000 21 H 5.581820 5.849228 5.034343 3.385100 5.919568 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.322651 -0.600658 0.170066 2 6 0 -0.093054 -1.950666 -0.140657 3 6 0 -2.424987 -1.053502 -0.362883 4 6 0 -1.138438 1.666148 -0.162964 5 6 0 1.826497 -0.676750 0.041324 6 6 0 -0.938471 -0.853473 -0.197781 7 6 0 -0.346157 0.432783 -0.117678 8 6 0 1.056612 0.516357 0.005396 9 7 0 1.246531 -1.869427 -0.030206 10 8 0 -3.105307 -0.447473 0.737332 11 8 0 1.713988 1.683673 0.086985 12 8 0 -0.643016 2.794041 -0.110628 13 1 0 3.740724 -1.607968 0.121532 14 1 0 3.613793 -0.133292 1.118694 15 1 0 3.755649 0.014537 -0.627274 16 1 0 -0.502451 -2.957859 -0.190118 17 1 0 -2.631579 -2.132279 -0.412322 18 1 0 -2.759684 -0.614553 -1.317267 19 1 0 -2.231302 1.554911 -0.237415 20 1 0 -4.057971 -0.564256 0.595878 21 1 0 1.033868 2.403381 0.041278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3311833 0.8297454 0.5284120 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.6134298697 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.674450974 A.U. after 12 cycles Convg = 0.3436D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001517395 RMS 0.000372385 Step number 27 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.20D-01 RLast= 4.75D-01 DXMaxT set to 8.53D-01 Eigenvalues --- 0.00085 0.00294 0.00435 0.01143 0.01462 Eigenvalues --- 0.01715 0.01928 0.01979 0.02097 0.02139 Eigenvalues --- 0.02328 0.02778 0.05238 0.06983 0.07420 Eigenvalues --- 0.07599 0.07660 0.08746 0.11373 0.14053 Eigenvalues --- 0.15395 0.15875 0.16031 0.16075 0.16254 Eigenvalues --- 0.16710 0.20205 0.22797 0.23299 0.23972 Eigenvalues --- 0.24591 0.25084 0.25339 0.26615 0.29168 Eigenvalues --- 0.33011 0.34333 0.34503 0.34615 0.34730 Eigenvalues --- 0.34873 0.35069 0.37661 0.39589 0.41581 Eigenvalues --- 0.42638 0.43591 0.44462 0.45401 0.48628 Eigenvalues --- 0.51412 0.52328 0.54369 0.61855 0.76245 Eigenvalues --- 0.85769 0.959901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.43154 -0.71640 0.26864 -0.10919 -0.31486 DIIS coeff's: 0.52293 -0.38380 0.30115 Cosine: 0.708 > 0.500 Length: 0.831 GDIIS step was calculated using 8 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00572298 RMS(Int)= 0.00003029 Iteration 2 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84141 0.00002 -0.00071 0.00091 0.00020 2.84161 R2 2.06302 -0.00002 0.00020 0.00003 0.00022 2.06324 R3 2.07275 -0.00001 -0.00029 -0.00031 -0.00060 2.07215 R4 2.07156 -0.00001 0.00060 -0.00057 0.00003 2.07159 R5 2.61973 -0.00010 0.00004 -0.00053 -0.00049 2.61923 R6 2.54467 0.00033 0.00008 0.00036 0.00044 2.54511 R7 2.05667 0.00009 0.00004 -0.00003 0.00001 2.05668 R8 2.85155 0.00015 0.00009 -0.00019 -0.00011 2.85144 R9 2.69945 0.00035 0.00012 0.00074 0.00086 2.70031 R10 2.07774 -0.00001 -0.00003 -0.00005 -0.00008 2.07766 R11 2.08346 -0.00000 0.00018 0.00001 0.00019 2.08365 R12 2.77149 -0.00049 -0.00036 -0.00092 -0.00128 2.77022 R13 2.33006 0.00128 0.00038 0.00118 0.00157 2.33163 R14 2.08065 -0.00073 -0.00038 -0.00110 -0.00149 2.07916 R15 2.68415 0.00041 -0.00055 0.00216 0.00162 2.68577 R16 2.50982 -0.00036 -0.00010 -0.00072 -0.00082 2.50900 R17 2.68029 0.00060 0.00061 0.00025 0.00086 2.68115 R18 2.66571 0.00016 0.00004 0.00148 0.00152 2.66724 R19 2.53634 -0.00118 -0.00063 -0.00130 -0.00193 2.53441 R20 1.83334 0.00018 0.00003 0.00025 0.00028 1.83362 R21 1.87324 0.00089 0.00009 0.00114 0.00123 1.87448 A1 1.90769 0.00002 -0.00035 0.00168 0.00134 1.90903 A2 1.93878 -0.00016 -0.00063 -0.00065 -0.00127 1.93750 A3 1.93816 0.00020 0.00045 0.00044 0.00089 1.93905 A4 1.90706 -0.00001 0.00142 -0.00121 0.00022 1.90727 A5 1.91157 -0.00001 -0.00069 -0.00128 -0.00197 1.90960 A6 1.85990 -0.00004 -0.00021 0.00093 0.00072 1.86062 A7 2.16796 0.00026 0.00009 0.00063 0.00072 2.16868 A8 2.09575 -0.00009 0.00019 -0.00016 0.00002 2.09577 A9 2.01947 -0.00017 -0.00027 -0.00046 -0.00073 2.01874 A10 1.90568 0.00051 0.00038 0.00092 0.00129 1.90697 A11 1.89661 -0.00017 0.00020 -0.00057 -0.00037 1.89624 A12 1.91877 0.00006 0.00011 0.00083 0.00094 1.91971 A13 1.94056 -0.00021 0.00026 -0.00090 -0.00063 1.93993 A14 1.93182 -0.00020 -0.00083 0.00005 -0.00078 1.93104 A15 1.86990 -0.00000 -0.00012 -0.00035 -0.00047 1.86943 A16 2.15424 -0.00052 -0.00058 0.00028 -0.00030 2.15393 A17 2.04130 0.00052 0.00115 0.00069 0.00184 2.04314 A18 2.08760 0.00000 -0.00057 -0.00099 -0.00156 2.08604 A19 2.09323 0.00013 -0.00104 0.00258 0.00152 2.09475 A20 2.07666 -0.00004 0.00094 -0.00234 -0.00142 2.07524 A21 2.11327 -0.00009 0.00016 -0.00024 -0.00009 2.11319 A22 2.09480 -0.00074 -0.00050 -0.00109 -0.00160 2.09321 A23 2.04963 -0.00013 -0.00013 0.00044 0.00031 2.04994 A24 2.13861 0.00087 0.00064 0.00063 0.00126 2.13986 A25 2.13566 0.00152 0.00163 0.00084 0.00246 2.13812 A26 2.08297 -0.00127 -0.00139 -0.00006 -0.00146 2.08151 A27 2.06455 -0.00025 -0.00023 -0.00078 -0.00100 2.06355 A28 2.08454 0.00023 0.00021 0.00004 0.00026 2.08480 A29 2.05278 0.00048 -0.00043 0.00157 0.00114 2.05392 A30 2.14586 -0.00071 0.00023 -0.00161 -0.00139 2.14446 A31 2.08633 -0.00003 -0.00009 -0.00006 -0.00014 2.08619 A32 1.88000 -0.00009 -0.00039 0.00003 -0.00036 1.87964 A33 1.86775 -0.00034 -0.00014 -0.00087 -0.00100 1.86674 D1 -3.08433 -0.00014 0.00316 -0.00995 -0.00680 -3.09112 D2 0.06326 -0.00018 0.00005 -0.01082 -0.01078 0.05249 D3 1.09319 -0.00004 0.00198 -0.00912 -0.00714 1.08606 D4 -2.04240 -0.00008 -0.00113 -0.00999 -0.01112 -2.05352 D5 -0.97343 -0.00000 0.00236 -0.01016 -0.00780 -0.98123 D6 2.17416 -0.00004 -0.00075 -0.01103 -0.01178 2.16238 D7 3.11006 0.00011 0.00260 0.00205 0.00465 3.11470 D8 -0.01391 0.00016 0.00302 0.00346 0.00647 -0.00744 D9 -0.02630 -0.00002 -0.00003 -0.00089 -0.00093 -0.02723 D10 3.13292 0.00002 0.00039 0.00051 0.00090 3.13382 D11 0.00951 -0.00011 -0.00208 -0.00286 -0.00494 0.00457 D12 -3.13710 0.00003 0.00044 -0.00003 0.00041 -3.13669 D13 2.12455 -0.00005 0.00256 0.00270 0.00526 2.12981 D14 -1.03560 -0.00010 0.00210 0.00122 0.00332 -1.03228 D15 0.00517 0.00000 0.00188 0.00359 0.00547 0.01065 D16 3.12821 -0.00005 0.00143 0.00211 0.00354 3.13175 D17 -2.03621 0.00007 0.00185 0.00388 0.00572 -2.03049 D18 1.08682 0.00001 0.00139 0.00239 0.00378 1.09061 D19 3.11134 0.00017 0.01037 0.00444 0.01481 3.12615 D20 -1.07935 0.00016 0.01103 0.00376 0.01479 -1.06456 D21 0.99683 -0.00011 0.01051 0.00277 0.01329 1.01012 D22 -3.12635 0.00001 -0.00165 0.00564 0.00399 -3.12236 D23 0.01153 -0.00000 -0.00182 0.00510 0.00328 0.01481 D24 0.02636 0.00014 -0.00148 0.00778 0.00630 0.03265 D25 -3.11895 0.00012 -0.00165 0.00724 0.00559 -3.11336 D26 3.13992 0.00006 -0.00032 0.00157 0.00124 3.14116 D27 0.00241 -0.00004 -0.00271 0.00096 -0.00175 0.00066 D28 -0.00780 0.00010 0.00285 0.00245 0.00530 -0.00250 D29 3.13788 -0.00000 0.00046 0.00184 0.00231 3.14019 D30 3.13729 0.00001 0.00220 0.00068 0.00287 3.14016 D31 0.00176 -0.00003 -0.00095 -0.00021 -0.00116 0.00061 D32 -3.13818 -0.00009 -0.00111 -0.00157 -0.00269 -3.14087 D33 0.00709 -0.00007 -0.00095 -0.00104 -0.00199 0.00510 D34 0.02151 -0.00003 -0.00066 -0.00011 -0.00078 0.02074 D35 -3.11640 -0.00001 -0.00050 0.00042 -0.00008 -3.11648 D36 -3.13501 -0.00004 -0.00164 -0.00121 -0.00286 -3.13786 D37 0.00227 0.00007 0.00086 -0.00056 0.00030 0.00257 D38 0.00302 -0.00005 -0.00180 -0.00173 -0.00353 -0.00051 D39 3.14030 0.00007 0.00070 -0.00108 -0.00037 3.13993 D40 3.13509 0.00004 0.00274 -0.00264 0.00010 3.13519 D41 -0.00226 -0.00008 0.00027 -0.00327 -0.00300 -0.00526 Item Value Threshold Converged? Maximum Force 0.001517 0.002500 YES RMS Force 0.000372 0.001667 YES Maximum Displacement 0.021187 0.010000 NO RMS Displacement 0.005721 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685197 0.000000 3 C 5.790392 2.506999 0.000000 4 C 5.016035 3.765573 3.019952 0.000000 5 C 1.503714 2.310717 4.287592 3.784610 0.000000 6 C 4.285036 1.386039 1.508917 2.529294 2.781424 7 C 3.824778 2.397357 2.568467 1.465936 2.446366 8 C 2.533688 2.725524 3.837956 2.482712 1.421249 9 N 2.440053 1.346816 3.775228 4.267370 1.327705 10 O 6.457093 3.481397 1.428942 3.028353 4.987900 11 O 2.798932 4.064084 4.982532 2.859917 2.364230 12 O 5.227557 4.776908 4.253200 1.233845 4.261495 13 H 1.091820 3.857712 6.209718 5.884467 2.131380 14 H 1.096537 4.317933 6.285423 5.236754 2.155444 15 H 1.096237 4.345596 6.279636 5.192401 2.156320 16 H 4.505945 1.088348 2.709398 4.668756 3.267573 17 H 6.173717 2.557039 1.099452 4.093211 4.710276 18 H 6.264399 3.203788 1.102621 3.035613 4.786127 19 H 5.973087 4.110823 2.627518 1.100243 4.640730 20 H 7.394851 4.262411 1.956082 3.765235 5.913216 21 H 3.783017 4.499049 4.905524 2.297182 3.181155 6 7 8 9 10 6 C 0.000000 7 C 1.418804 0.000000 8 C 2.428950 1.411440 0.000000 9 N 2.415899 2.802064 2.393915 0.000000 10 O 2.396088 3.021326 4.336898 4.644055 0.000000 11 O 3.680538 2.417752 1.341151 3.585459 5.310628 12 O 3.662229 2.379766 2.842449 5.032025 4.164547 13 H 4.751386 4.577243 3.427550 2.511862 6.971867 14 H 4.793169 4.186051 2.861735 3.154016 6.739083 15 H 4.794565 4.160309 2.823087 3.189795 7.015787 16 H 2.148880 3.395422 3.812860 2.065944 3.735400 17 H 2.132247 3.448802 4.559817 3.903637 2.093889 18 H 2.151794 2.895274 4.197820 4.391103 2.090078 19 H 2.737772 2.197075 3.456102 4.887797 2.396305 20 H 3.233025 3.914808 5.266211 5.497032 0.970311 21 H 3.812570 2.408122 1.886421 4.278058 5.073675 11 12 13 14 15 11 O 0.000000 12 O 2.607887 0.000000 13 H 3.869813 6.217366 0.000000 14 H 2.821423 5.304424 1.784664 0.000000 15 H 2.743729 5.234926 1.785889 1.758180 0.000000 16 H 5.149954 5.755083 4.462134 5.163153 5.206094 17 H 5.803671 5.326013 6.413839 6.732347 6.740376 18 H 5.224812 4.199071 6.734832 6.841609 6.586362 19 H 3.956562 2.017608 6.770101 6.229400 6.200965 20 H 6.221236 4.858777 7.881323 7.703096 7.936196 21 H 0.991930 1.721099 4.844294 3.773666 3.694784 16 17 18 19 20 16 H 0.000000 17 H 2.290837 0.000000 18 H 3.438651 1.771416 0.000000 19 H 4.837349 3.722025 2.495175 0.000000 20 H 4.352529 2.341692 2.316817 2.936207 0.000000 21 H 5.579642 5.847179 5.035955 3.377800 5.926301 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.322308 -0.605809 0.172379 2 6 0 -0.094493 -1.949468 -0.144996 3 6 0 -2.425957 -1.053767 -0.361875 4 6 0 -1.135631 1.669276 -0.161362 5 6 0 1.825899 -0.678222 0.043255 6 6 0 -0.939580 -0.852143 -0.197982 7 6 0 -0.346887 0.434405 -0.117268 8 6 0 1.056881 0.516379 0.004719 9 7 0 1.245108 -1.869860 -0.030786 10 8 0 -3.108084 -0.445842 0.736763 11 8 0 1.713517 1.682944 0.086222 12 8 0 -0.636301 2.796501 -0.112326 13 1 0 3.738578 -1.614388 0.132903 14 1 0 3.612886 -0.130937 1.117078 15 1 0 3.758790 0.000164 -0.630126 16 1 0 -0.504222 -2.956458 -0.195931 17 1 0 -2.631326 -2.132872 -0.408226 18 1 0 -2.762376 -0.618175 -1.317310 19 1 0 -2.228612 1.562978 -0.229391 20 1 0 -4.060021 -0.576367 0.601547 21 1 0 1.032256 2.402338 0.038458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297686 0.8296707 0.5281669 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5221253952 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.674472910 A.U. after 11 cycles Convg = 0.7788D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000749851 RMS 0.000177234 Step number 28 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.02D-02 DXMaxT set to 8.53D-01 Eigenvalues --- 0.00089 0.00322 0.00433 0.01122 0.01473 Eigenvalues --- 0.01740 0.01926 0.01984 0.02074 0.02154 Eigenvalues --- 0.02585 0.02788 0.05253 0.07003 0.07392 Eigenvalues --- 0.07610 0.07671 0.08679 0.11345 0.13894 Eigenvalues --- 0.15291 0.15905 0.16031 0.16079 0.16463 Eigenvalues --- 0.16601 0.20215 0.22649 0.23136 0.23908 Eigenvalues --- 0.24797 0.25051 0.25656 0.26749 0.28989 Eigenvalues --- 0.33029 0.34302 0.34489 0.34617 0.34703 Eigenvalues --- 0.34899 0.35053 0.36364 0.37819 0.40734 Eigenvalues --- 0.42483 0.43261 0.44515 0.44543 0.48633 Eigenvalues --- 0.51261 0.51605 0.52682 0.58752 0.70563 Eigenvalues --- 0.79921 0.944941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.170 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.28124 0.22373 -0.63540 -0.15096 0.04843 DIIS coeff's: 0.21452 0.11338 -0.05050 -0.04444 Cosine: 0.973 > 0.500 Length: 0.950 GDIIS step was calculated using 9 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02317590 RMS(Int)= 0.00069775 Iteration 2 RMS(Cart)= 0.00072194 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84161 -0.00006 -0.00079 0.00027 -0.00052 2.84109 R2 2.06324 -0.00011 -0.00046 0.00002 -0.00044 2.06280 R3 2.07215 0.00019 -0.00003 -0.00001 -0.00003 2.07212 R4 2.07159 0.00003 0.00099 -0.00005 0.00093 2.07252 R5 2.61923 -0.00008 -0.00042 -0.00015 -0.00056 2.61867 R6 2.54511 0.00025 0.00071 0.00027 0.00097 2.54609 R7 2.05668 0.00008 -0.00002 0.00018 0.00016 2.05684 R8 2.85144 0.00008 0.00007 0.00005 0.00011 2.85155 R9 2.70031 0.00009 0.00035 0.00006 0.00041 2.70072 R10 2.07766 -0.00001 0.00003 -0.00011 -0.00007 2.07759 R11 2.08365 -0.00003 0.00022 -0.00028 -0.00006 2.08359 R12 2.77022 -0.00035 -0.00063 -0.00065 -0.00129 2.76893 R13 2.33163 0.00054 0.00074 0.00035 0.00109 2.33272 R14 2.07916 -0.00024 -0.00049 -0.00019 -0.00068 2.07848 R15 2.68577 -0.00014 0.00021 0.00012 0.00033 2.68610 R16 2.50900 -0.00000 -0.00057 0.00007 -0.00051 2.50849 R17 2.68115 0.00020 0.00100 -0.00017 0.00082 2.68197 R18 2.66724 -0.00000 0.00002 0.00030 0.00031 2.66755 R19 2.53441 -0.00056 -0.00093 -0.00040 -0.00133 2.53308 R20 1.83362 0.00001 0.00021 -0.00022 -0.00000 1.83362 R21 1.87448 0.00075 0.00061 0.00113 0.00174 1.87622 A1 1.90903 -0.00026 -0.00100 -0.00029 -0.00128 1.90775 A2 1.93750 0.00013 0.00122 -0.00022 0.00100 1.93850 A3 1.93905 0.00005 -0.00045 0.00027 -0.00018 1.93887 A4 1.90727 0.00001 0.00331 -0.00017 0.00314 1.91042 A5 1.90960 0.00021 0.00020 -0.00054 -0.00034 1.90926 A6 1.86062 -0.00013 -0.00325 0.00096 -0.00229 1.85834 A7 2.16868 0.00001 0.00050 -0.00020 0.00030 2.16898 A8 2.09577 -0.00001 0.00020 -0.00018 0.00002 2.09579 A9 2.01874 0.00000 -0.00070 0.00039 -0.00032 2.01842 A10 1.90697 0.00014 0.00036 0.00032 0.00068 1.90765 A11 1.89624 -0.00005 -0.00006 -0.00014 -0.00020 1.89604 A12 1.91971 0.00002 0.00074 -0.00028 0.00047 1.92018 A13 1.93993 -0.00005 -0.00030 0.00005 -0.00025 1.93969 A14 1.93104 -0.00008 -0.00037 -0.00028 -0.00065 1.93038 A15 1.86943 0.00002 -0.00037 0.00032 -0.00005 1.86938 A16 2.15393 -0.00029 -0.00052 -0.00032 -0.00083 2.15311 A17 2.04314 0.00017 0.00136 -0.00038 0.00099 2.04413 A18 2.08604 0.00012 -0.00090 0.00072 -0.00017 2.08587 A19 2.09475 -0.00037 -0.00171 -0.00039 -0.00209 2.09267 A20 2.07524 0.00037 0.00163 0.00024 0.00188 2.07712 A21 2.11319 -0.00000 0.00006 0.00015 0.00021 2.11340 A22 2.09321 -0.00029 -0.00062 -0.00064 -0.00125 2.09195 A23 2.04994 -0.00008 0.00012 0.00004 0.00016 2.05010 A24 2.13986 0.00036 0.00050 0.00058 0.00108 2.14094 A25 2.13812 0.00051 0.00210 -0.00012 0.00199 2.14012 A26 2.08151 -0.00052 -0.00119 -0.00025 -0.00142 2.08009 A27 2.06355 0.00001 -0.00094 0.00037 -0.00057 2.06297 A28 2.08480 0.00007 0.00077 -0.00047 0.00029 2.08510 A29 2.05392 -0.00002 -0.00132 0.00041 -0.00091 2.05301 A30 2.14446 -0.00004 0.00055 0.00006 0.00061 2.14507 A31 2.08619 -0.00001 -0.00050 0.00012 -0.00039 2.08580 A32 1.87964 -0.00010 0.00010 -0.00072 -0.00062 1.87901 A33 1.86674 -0.00001 -0.00084 0.00060 -0.00024 1.86651 D1 -3.09112 -0.00016 -0.06510 -0.00171 -0.06682 3.12525 D2 0.05249 -0.00011 -0.06513 -0.00161 -0.06674 -0.01425 D3 1.08606 -0.00009 -0.06936 -0.00117 -0.07053 1.01553 D4 -2.05352 -0.00003 -0.06938 -0.00107 -0.07045 -2.12397 D5 -0.98123 -0.00004 -0.06579 -0.00241 -0.06820 -1.04943 D6 2.16238 0.00002 -0.06582 -0.00230 -0.06812 2.09426 D7 3.11470 -0.00004 0.00210 -0.00236 -0.00028 3.11443 D8 -0.00744 -0.00002 0.00143 -0.00108 0.00035 -0.00709 D9 -0.02723 0.00002 0.00074 0.00040 0.00113 -0.02610 D10 3.13382 0.00003 0.00007 0.00168 0.00175 3.13557 D11 0.00457 0.00004 -0.00106 0.00088 -0.00018 0.00439 D12 -3.13669 -0.00001 0.00024 -0.00177 -0.00153 -3.13823 D13 2.12981 -0.00001 0.00334 -0.00075 0.00259 2.13240 D14 -1.03228 -0.00003 0.00403 -0.00210 0.00193 -1.03035 D15 0.01065 0.00000 0.00353 -0.00093 0.00260 0.01325 D16 3.13175 -0.00002 0.00421 -0.00228 0.00194 3.13368 D17 -2.03049 0.00000 0.00359 -0.00107 0.00252 -2.02797 D18 1.09061 -0.00002 0.00427 -0.00242 0.00185 1.09246 D19 3.12615 0.00004 0.00489 -0.00022 0.00467 3.13082 D20 -1.06456 0.00003 0.00486 -0.00015 0.00471 -1.05985 D21 1.01012 -0.00003 0.00397 0.00010 0.00406 1.01418 D22 -3.12236 0.00004 0.00068 0.00223 0.00291 -3.11944 D23 0.01481 0.00004 0.00014 0.00315 0.00328 0.01809 D24 0.03265 0.00002 0.00195 0.00113 0.00308 0.03574 D25 -3.11336 0.00003 0.00140 0.00205 0.00345 -3.10991 D26 3.14116 0.00006 0.00190 0.00025 0.00215 -3.13988 D27 0.00066 0.00004 0.00061 0.00099 0.00160 0.00226 D28 -0.00250 0.00001 0.00193 0.00015 0.00207 -0.00043 D29 3.14019 -0.00001 0.00064 0.00089 0.00152 -3.14147 D30 3.14016 -0.00009 -0.00064 -0.00048 -0.00112 3.13904 D31 0.00061 -0.00003 -0.00067 -0.00037 -0.00104 -0.00043 D32 -3.14087 0.00001 -0.00063 0.00170 0.00106 -3.13981 D33 0.00510 -0.00000 -0.00010 0.00079 0.00070 0.00580 D34 0.02074 0.00003 -0.00128 0.00302 0.00173 0.02246 D35 -3.11648 0.00002 -0.00075 0.00212 0.00136 -3.11511 D36 -3.13786 -0.00000 -0.00094 -0.00124 -0.00221 -3.14007 D37 0.00257 0.00002 0.00041 -0.00202 -0.00163 0.00094 D38 -0.00051 0.00001 -0.00149 -0.00036 -0.00185 -0.00235 D39 3.13993 0.00003 -0.00014 -0.00114 -0.00127 3.13866 D40 3.13519 -0.00001 0.00047 -0.00078 -0.00031 3.13488 D41 -0.00526 -0.00003 -0.00087 -0.00001 -0.00088 -0.00614 Item Value Threshold Converged? Maximum Force 0.000750 0.002500 YES RMS Force 0.000177 0.001667 YES Maximum Displacement 0.120565 0.010000 NO RMS Displacement 0.023179 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685964 0.000000 3 C 5.790259 2.505891 0.000000 4 C 5.012881 3.765887 3.023922 0.000000 5 C 1.503438 2.310671 4.287657 3.783712 0.000000 6 C 4.284897 1.385741 1.508976 2.530455 2.781534 7 C 3.823939 2.397594 2.569655 1.465254 2.446870 8 C 2.532071 2.725391 3.838655 2.481229 1.421423 9 N 2.440927 1.347331 3.775005 4.267353 1.327437 10 O 6.458262 3.482223 1.429157 3.031119 4.989692 11 O 2.794909 4.063188 4.983470 2.858319 2.363137 12 O 5.221604 4.776542 4.257732 1.234424 4.258932 13 H 1.091586 3.858016 6.209728 5.882125 2.130032 14 H 1.096520 4.335790 6.286598 5.202542 2.155902 15 H 1.096730 4.330369 6.277793 5.217265 2.156325 16 H 4.507153 1.088435 2.707684 4.669587 3.267482 17 H 6.172942 2.555280 1.099413 4.096780 4.709307 18 H 6.264786 3.202224 1.102589 3.042558 4.786679 19 H 5.970938 4.112996 2.634245 1.099884 4.640791 20 H 7.395560 4.261307 1.955850 3.771779 5.914443 21 H 3.780045 4.498947 4.907231 2.295136 3.181097 6 7 8 9 10 6 C 0.000000 7 C 1.419239 0.000000 8 C 2.429048 1.411606 0.000000 9 N 2.416277 2.802791 2.393980 0.000000 10 O 2.396888 3.022678 4.338939 4.645866 0.000000 11 O 3.680332 2.417685 1.340446 3.584319 5.313220 12 O 3.663257 2.379125 2.839605 5.030622 4.169575 13 H 4.751199 4.576675 3.426085 2.511540 6.962191 14 H 4.793271 4.166536 2.833414 3.178268 6.741430 15 H 4.793959 4.176586 2.846758 3.169111 7.026610 16 H 2.148697 3.395778 3.812812 2.066265 3.736329 17 H 2.132122 3.449569 4.559724 3.902390 2.093875 18 H 2.152162 2.897711 4.199404 4.390668 2.089779 19 H 2.740528 2.196825 3.455077 4.889382 2.398346 20 H 3.233407 3.917406 5.268947 5.497171 0.970309 21 H 3.812922 2.408152 1.886328 4.277992 5.076623 11 12 13 14 15 11 O 0.000000 12 O 2.604395 0.000000 13 H 3.866349 6.212634 0.000000 14 H 2.765083 5.254791 1.786445 0.000000 15 H 2.789029 5.268163 1.785886 1.757061 0.000000 16 H 5.149122 5.755346 4.462773 5.190927 5.182541 17 H 5.803610 5.329995 6.413036 6.742512 6.728976 18 H 5.226980 4.206285 6.744662 6.834505 6.583803 19 H 3.954691 2.017714 6.768771 6.200791 6.222253 20 H 6.225398 4.868220 7.872234 7.705468 7.945032 21 H 0.992851 1.716551 4.842065 3.718748 3.739867 16 17 18 19 20 16 H 0.000000 17 H 2.288161 0.000000 18 H 3.435416 1.771327 0.000000 19 H 4.840427 3.728831 2.506716 0.000000 20 H 4.350340 2.339505 2.317363 2.943751 0.000000 21 H 5.579666 5.848180 5.038973 3.374961 5.931641 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.319879 -0.610595 0.174156 2 6 0 -0.099600 -1.949104 -0.145042 3 6 0 -2.428714 -1.050388 -0.361911 4 6 0 -1.130220 1.672986 -0.158795 5 6 0 1.823861 -0.682636 0.043521 6 6 0 -0.942138 -0.850172 -0.197551 7 6 0 -0.346653 0.435559 -0.116733 8 6 0 1.057595 0.513909 0.004012 9 7 0 1.240706 -1.872804 -0.030776 10 8 0 -3.111726 -0.439536 0.734831 11 8 0 1.717755 1.677769 0.084110 12 8 0 -0.625017 2.798339 -0.112399 13 1 0 3.728685 -1.622304 0.203845 14 1 0 3.610625 -0.072286 1.084127 15 1 0 3.763485 -0.063101 -0.666249 16 1 0 -0.511403 -2.955253 -0.197715 17 1 0 -2.635113 -2.129349 -0.406083 18 1 0 -2.764536 -0.616497 -1.318293 19 1 0 -2.223620 1.572157 -0.222470 20 1 0 -4.063293 -0.573557 0.600445 21 1 0 1.038077 2.399873 0.035549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3296695 0.8297131 0.5281012 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5332774916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.674486811 A.U. after 11 cycles Convg = 0.9718D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000247112 RMS 0.000049004 Step number 29 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.34D-01 RLast= 1.68D-01 DXMaxT set to 8.53D-01 Eigenvalues --- 0.00131 0.00315 0.00435 0.01082 0.01477 Eigenvalues --- 0.01724 0.01925 0.01983 0.02058 0.02152 Eigenvalues --- 0.02532 0.02782 0.05261 0.06999 0.07380 Eigenvalues --- 0.07598 0.07666 0.08689 0.11358 0.13877 Eigenvalues --- 0.15264 0.15925 0.16035 0.16104 0.16421 Eigenvalues --- 0.16556 0.20218 0.22662 0.23169 0.23937 Eigenvalues --- 0.24750 0.25088 0.25672 0.26311 0.28990 Eigenvalues --- 0.32987 0.33889 0.34490 0.34601 0.34624 Eigenvalues --- 0.34911 0.35064 0.35527 0.38296 0.40530 Eigenvalues --- 0.42441 0.43245 0.44572 0.44735 0.48777 Eigenvalues --- 0.50804 0.51486 0.52732 0.58656 0.69558 Eigenvalues --- 0.80237 0.944231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97663 0.00011 -0.13319 0.14188 -0.04707 DIIS coeff's: 0.00670 0.14525 -0.07937 -0.35724 0.19279 DIIS coeff's: 0.15351 Cosine: 0.958 > 0.500 Length: 3.428 GDIIS step was calculated using 11 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02047881 RMS(Int)= 0.00055222 Iteration 2 RMS(Cart)= 0.00057039 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84109 0.00007 0.00052 0.00009 0.00062 2.84170 R2 2.06280 0.00004 0.00041 0.00006 0.00047 2.06327 R3 2.07212 -0.00004 -0.00002 -0.00001 -0.00003 2.07209 R4 2.07252 -0.00003 -0.00081 -0.00002 -0.00083 2.07169 R5 2.61867 0.00005 0.00012 0.00012 0.00025 2.61892 R6 2.54609 -0.00005 -0.00031 -0.00010 -0.00040 2.54569 R7 2.05684 -0.00000 -0.00002 0.00003 0.00001 2.05685 R8 2.85155 -0.00002 -0.00004 0.00002 -0.00002 2.85153 R9 2.70072 0.00001 0.00003 0.00001 0.00003 2.70075 R10 2.07759 -0.00000 -0.00001 0.00001 0.00000 2.07759 R11 2.08359 -0.00001 -0.00005 0.00000 -0.00005 2.08354 R12 2.76893 -0.00003 -0.00008 -0.00005 -0.00013 2.76880 R13 2.33272 0.00004 0.00005 0.00002 0.00007 2.33280 R14 2.07848 -0.00002 -0.00007 -0.00000 -0.00007 2.07841 R15 2.68610 0.00005 0.00017 -0.00010 0.00007 2.68617 R16 2.50849 -0.00002 0.00018 -0.00002 0.00016 2.50866 R17 2.68197 -0.00011 -0.00035 -0.00009 -0.00043 2.68154 R18 2.66755 0.00006 0.00042 -0.00001 0.00041 2.66796 R19 2.53308 -0.00019 0.00000 -0.00019 -0.00018 2.53289 R20 1.83362 0.00000 -0.00001 0.00004 0.00003 1.83365 R21 1.87622 0.00025 0.00016 0.00029 0.00045 1.87667 A1 1.90775 0.00005 0.00075 -0.00012 0.00064 1.90838 A2 1.93850 0.00000 -0.00108 0.00013 -0.00095 1.93756 A3 1.93887 -0.00005 0.00059 -0.00005 0.00054 1.93942 A4 1.91042 -0.00004 -0.00278 -0.00037 -0.00315 1.90727 A5 1.90926 -0.00002 -0.00018 0.00029 0.00011 1.90937 A6 1.85834 0.00006 0.00263 0.00014 0.00277 1.86110 A7 2.16898 -0.00002 -0.00012 -0.00008 -0.00020 2.16877 A8 2.09579 0.00001 -0.00003 0.00007 0.00004 2.09583 A9 2.01842 0.00001 0.00015 0.00001 0.00016 2.01858 A10 1.90765 0.00001 0.00002 -0.00002 0.00001 1.90766 A11 1.89604 -0.00000 -0.00010 0.00011 0.00001 1.89605 A12 1.92018 -0.00004 0.00007 -0.00039 -0.00031 1.91987 A13 1.93969 0.00000 -0.00006 0.00016 0.00010 1.93979 A14 1.93038 0.00000 0.00008 -0.00014 -0.00006 1.93032 A15 1.86938 0.00003 -0.00002 0.00027 0.00025 1.86963 A16 2.15311 0.00007 0.00024 0.00003 0.00027 2.15338 A17 2.04413 -0.00005 -0.00020 -0.00003 -0.00023 2.04390 A18 2.08587 -0.00002 -0.00005 0.00000 -0.00005 2.08582 A19 2.09267 0.00004 0.00154 -0.00016 0.00138 2.09405 A20 2.07712 -0.00005 -0.00137 0.00008 -0.00129 2.07583 A21 2.11340 0.00001 -0.00017 0.00008 -0.00009 2.11331 A22 2.09195 0.00003 -0.00006 0.00004 -0.00002 2.09193 A23 2.05010 0.00001 -0.00005 -0.00006 -0.00011 2.04999 A24 2.14094 -0.00004 0.00011 0.00001 0.00012 2.14106 A25 2.14012 -0.00015 -0.00063 -0.00013 -0.00077 2.13935 A26 2.08009 0.00012 0.00033 -0.00003 0.00030 2.08039 A27 2.06297 0.00003 0.00030 0.00016 0.00046 2.06344 A28 2.08510 -0.00006 -0.00030 -0.00016 -0.00046 2.08464 A29 2.05301 0.00010 0.00100 0.00036 0.00136 2.05437 A30 2.14507 -0.00004 -0.00070 -0.00020 -0.00090 2.14418 A31 2.08580 0.00001 0.00034 0.00006 0.00040 2.08620 A32 1.87901 -0.00001 0.00003 -0.00016 -0.00013 1.87888 A33 1.86651 -0.00004 0.00014 -0.00026 -0.00012 1.86639 D1 3.12525 0.00002 0.05930 -0.00017 0.05913 -3.09881 D2 -0.01425 0.00002 0.05971 0.00019 0.05990 0.04565 D3 1.01553 0.00004 0.06294 0.00029 0.06323 1.07876 D4 -2.12397 0.00005 0.06335 0.00065 0.06400 -2.05996 D5 -1.04943 -0.00000 0.05996 0.00007 0.06003 -0.98939 D6 2.09426 0.00000 0.06037 0.00043 0.06081 2.15507 D7 3.11443 -0.00001 -0.00035 -0.00013 -0.00048 3.11395 D8 -0.00709 0.00000 -0.00024 0.00038 0.00015 -0.00694 D9 -0.02610 -0.00003 -0.00014 -0.00125 -0.00139 -0.02748 D10 3.13557 -0.00002 -0.00002 -0.00074 -0.00076 3.13481 D11 0.00439 0.00000 0.00018 -0.00019 -0.00001 0.00438 D12 -3.13823 0.00002 -0.00002 0.00088 0.00086 -3.13737 D13 2.13240 0.00001 -0.00063 -0.00034 -0.00097 2.13144 D14 -1.03035 -0.00000 -0.00075 -0.00088 -0.00163 -1.03198 D15 0.01325 0.00000 -0.00051 -0.00059 -0.00110 0.01215 D16 3.13368 -0.00001 -0.00063 -0.00114 -0.00176 3.13192 D17 -2.02797 -0.00001 -0.00047 -0.00076 -0.00123 -2.02920 D18 1.09246 -0.00002 -0.00059 -0.00130 -0.00189 1.09057 D19 3.13082 -0.00002 -0.00051 -0.00021 -0.00072 3.13010 D20 -1.05985 -0.00002 -0.00066 0.00002 -0.00064 -1.06049 D21 1.01418 0.00002 -0.00067 0.00037 -0.00030 1.01388 D22 -3.11944 0.00001 0.00079 -0.00031 0.00048 -3.11897 D23 0.01809 0.00002 0.00079 0.00041 0.00120 0.01929 D24 0.03574 0.00000 0.00098 -0.00021 0.00077 0.03651 D25 -3.10991 0.00001 0.00099 0.00051 0.00150 -3.10841 D26 -3.13988 -0.00000 0.00021 0.00029 0.00051 -3.13937 D27 0.00226 0.00001 0.00049 0.00011 0.00060 0.00286 D28 -0.00043 -0.00001 -0.00021 -0.00008 -0.00029 -0.00071 D29 -3.14147 0.00000 0.00007 -0.00026 -0.00019 3.14152 D30 3.13904 -0.00000 -0.00036 -0.00034 -0.00070 3.13834 D31 -0.00043 0.00000 0.00005 0.00003 0.00008 -0.00036 D32 -3.13981 0.00000 0.00007 0.00031 0.00038 -3.13944 D33 0.00580 -0.00001 0.00006 -0.00040 -0.00034 0.00546 D34 0.02246 0.00001 0.00019 0.00084 0.00102 0.02348 D35 -3.11511 0.00000 0.00018 0.00013 0.00031 -3.11481 D36 -3.14007 0.00000 0.00014 -0.00042 -0.00028 -3.14035 D37 0.00094 -0.00001 -0.00014 -0.00023 -0.00037 0.00057 D38 -0.00235 0.00001 0.00015 0.00027 0.00041 -0.00194 D39 3.13866 0.00000 -0.00014 0.00045 0.00031 3.13897 D40 3.13488 0.00001 -0.00085 0.00021 -0.00064 3.13424 D41 -0.00614 0.00002 -0.00057 0.00002 -0.00055 -0.00669 Item Value Threshold Converged? Maximum Force 0.000247 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.104501 0.010000 NO RMS Displacement 0.020481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685683 0.000000 3 C 5.790636 2.505975 0.000000 4 C 5.014595 3.765392 3.022864 0.000000 5 C 1.503763 2.310834 4.287771 3.783778 0.000000 6 C 4.285336 1.385871 1.508964 2.529665 2.781667 7 C 3.824929 2.397427 2.569531 1.465186 2.446760 8 C 2.533395 2.725763 3.838956 2.481578 1.421458 9 N 2.440362 1.347119 3.774797 4.266840 1.327524 10 O 6.458977 3.481952 1.429175 3.031198 4.990034 11 O 2.798476 4.063550 4.982944 2.857786 2.364054 12 O 5.224519 4.776505 4.256673 1.234463 4.259646 13 H 1.091836 3.857857 6.209478 5.883248 2.130965 14 H 1.096505 4.319456 6.284967 5.230773 2.155502 15 H 1.096292 4.344978 6.280823 5.195335 2.156666 16 H 4.506495 1.088439 2.707840 4.668981 3.267657 17 H 6.172920 2.555315 1.099415 4.095746 4.709420 18 H 6.264959 3.202519 1.102562 3.040232 4.786322 19 H 5.972094 4.111887 2.632483 1.099846 4.640473 20 H 7.396211 4.261207 1.955788 3.771244 5.914734 21 H 3.783689 4.498626 4.905672 2.293881 3.181819 6 7 8 9 10 6 C 0.000000 7 C 1.419010 0.000000 8 C 2.429376 1.411824 0.000000 9 N 2.416075 2.802323 2.394025 0.000000 10 O 2.396899 3.023402 4.339803 4.645506 0.000000 11 O 3.680087 2.417205 1.340350 3.584979 5.313271 12 O 3.662759 2.379268 2.840336 5.030758 4.169705 13 H 4.751463 4.577345 3.427263 2.511640 6.972021 14 H 4.792516 4.183407 2.858456 3.156413 6.740245 15 H 4.795812 4.163299 2.825973 3.188013 7.019758 16 H 2.148843 3.395623 3.813185 2.066186 3.735457 17 H 2.132118 3.449391 4.560028 3.902202 2.093964 18 H 2.151905 2.896643 4.198846 4.390430 2.089733 19 H 2.739221 2.196583 3.455231 4.888307 2.397322 20 H 3.233369 3.917764 5.269562 5.496929 0.970324 21 H 3.811852 2.407137 1.886342 4.278158 5.075942 11 12 13 14 15 11 O 0.000000 12 O 2.604290 0.000000 13 H 3.869479 6.214711 0.000000 14 H 2.816256 5.296167 1.784648 0.000000 15 H 2.748678 5.236720 1.785803 1.758512 0.000000 16 H 5.149510 5.755164 4.462258 5.165838 5.204451 17 H 5.803278 5.329006 6.412410 6.731823 6.739546 18 H 5.225276 4.203543 6.735937 6.840718 6.587834 19 H 3.954077 2.017689 6.769526 6.223358 6.204389 20 H 6.225055 4.867551 7.880546 7.703981 7.939867 21 H 0.993089 1.715801 4.845062 3.769614 3.700830 16 17 18 19 20 16 H 0.000000 17 H 2.288298 0.000000 18 H 3.436483 1.771470 0.000000 19 H 4.839104 3.727071 2.504244 0.000000 20 H 4.349843 2.339739 2.317114 2.942193 0.000000 21 H 5.579289 5.846814 5.035925 3.373689 5.930376 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.321080 -0.610252 0.174264 2 6 0 -0.098031 -1.948845 -0.145284 3 6 0 -2.427745 -1.051467 -0.362213 4 6 0 -1.131737 1.671855 -0.158278 5 6 0 1.824725 -0.680971 0.043015 6 6 0 -0.941343 -0.850330 -0.197512 7 6 0 -0.346582 0.435494 -0.116867 8 6 0 1.057809 0.515210 0.003880 9 7 0 1.242024 -1.871457 -0.031297 10 8 0 -3.111298 -0.442612 0.735327 11 8 0 1.715743 1.680213 0.084064 12 8 0 -0.628214 2.798032 -0.112588 13 1 0 3.734981 -1.620105 0.142834 14 1 0 3.610888 -0.129371 1.116117 15 1 0 3.760480 -0.011375 -0.632042 16 1 0 -0.509248 -2.955281 -0.197124 17 1 0 -2.633305 -2.130523 -0.407985 18 1 0 -2.763572 -0.616222 -1.317946 19 1 0 -2.225028 1.569371 -0.220500 20 1 0 -4.062777 -0.576679 0.600261 21 1 0 1.034516 2.401151 0.035024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3294700 0.8296038 0.5280454 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5073068579 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.674479999 A.U. after 10 cycles Convg = 0.7356D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000272863 RMS 0.000068942 Step number 30 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.34D-01 RLast= 1.50D-01 DXMaxT set to 4.27D-01 Eigenvalues --- 0.00131 0.00350 0.00436 0.01110 0.01465 Eigenvalues --- 0.01723 0.01926 0.01977 0.02096 0.02171 Eigenvalues --- 0.02589 0.02782 0.05252 0.07005 0.07471 Eigenvalues --- 0.07623 0.07657 0.08738 0.11392 0.13953 Eigenvalues --- 0.15276 0.15919 0.16034 0.16115 0.16399 Eigenvalues --- 0.16700 0.20172 0.22718 0.23282 0.24051 Eigenvalues --- 0.24377 0.25041 0.25731 0.26976 0.29139 Eigenvalues --- 0.32907 0.33903 0.34460 0.34513 0.34650 Eigenvalues --- 0.34951 0.35034 0.35068 0.37902 0.40010 Eigenvalues --- 0.42227 0.43512 0.44442 0.44785 0.48540 Eigenvalues --- 0.50421 0.51544 0.52748 0.57291 0.69160 Eigenvalues --- 0.83142 0.943491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.966 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.83780 0.31203 -0.18419 0.17162 -0.18722 DIIS coeff's: 0.06063 -0.02287 0.11040 -0.05795 -0.20067 DIIS coeff's: 0.08578 0.07463 Cosine: 0.991 > 0.500 Length: 1.073 GDIIS step was calculated using 12 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01572309 RMS(Int)= 0.00032518 Iteration 2 RMS(Cart)= 0.00033583 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84170 -0.00008 -0.00041 -0.00003 -0.00044 2.84126 R2 2.06327 -0.00010 -0.00033 0.00001 -0.00032 2.06295 R3 2.07209 0.00017 -0.00000 0.00003 0.00003 2.07213 R4 2.07169 0.00000 0.00065 -0.00002 0.00062 2.07231 R5 2.61892 -0.00000 -0.00013 0.00006 -0.00007 2.61885 R6 2.54569 0.00006 0.00040 -0.00006 0.00034 2.54602 R7 2.05685 0.00000 -0.00002 -0.00000 -0.00002 2.05683 R8 2.85153 0.00001 0.00001 0.00002 0.00004 2.85156 R9 2.70075 0.00001 0.00004 0.00002 0.00006 2.70081 R10 2.07759 -0.00001 -0.00002 -0.00002 -0.00004 2.07755 R11 2.08354 0.00000 -0.00004 0.00003 -0.00002 2.08352 R12 2.76880 -0.00001 -0.00009 0.00001 -0.00009 2.76871 R13 2.33280 0.00002 0.00005 -0.00001 0.00004 2.33284 R14 2.07841 0.00000 -0.00004 0.00002 -0.00001 2.07839 R15 2.68617 -0.00012 -0.00005 -0.00000 -0.00005 2.68612 R16 2.50866 0.00000 -0.00010 -0.00011 -0.00021 2.50844 R17 2.68154 0.00002 0.00017 0.00003 0.00020 2.68174 R18 2.66796 -0.00001 -0.00029 0.00000 -0.00029 2.66767 R19 2.53289 -0.00014 -0.00012 -0.00012 -0.00024 2.53265 R20 1.83365 -0.00000 -0.00004 0.00001 -0.00003 1.83362 R21 1.87667 0.00011 -0.00002 0.00016 0.00014 1.87681 A1 1.90838 -0.00017 -0.00075 0.00013 -0.00063 1.90776 A2 1.93756 0.00011 0.00082 -0.00011 0.00072 1.93827 A3 1.93942 0.00001 -0.00042 -0.00007 -0.00049 1.93893 A4 1.90727 0.00001 0.00241 0.00006 0.00247 1.90974 A5 1.90937 0.00019 -0.00001 0.00013 0.00011 1.90949 A6 1.86110 -0.00015 -0.00201 -0.00013 -0.00215 1.85895 A7 2.16877 -0.00000 0.00013 0.00001 0.00014 2.16891 A8 2.09583 0.00000 -0.00004 0.00005 0.00000 2.09584 A9 2.01858 0.00000 -0.00008 -0.00006 -0.00014 2.01844 A10 1.90766 0.00002 0.00016 0.00005 0.00021 1.90787 A11 1.89605 -0.00000 -0.00002 -0.00001 -0.00003 1.89601 A12 1.91987 -0.00001 0.00008 -0.00015 -0.00007 1.91980 A13 1.93979 -0.00001 -0.00007 -0.00007 -0.00013 1.93966 A14 1.93032 0.00000 -0.00008 0.00007 -0.00001 1.93031 A15 1.86963 0.00001 -0.00008 0.00011 0.00003 1.86966 A16 2.15338 0.00000 -0.00020 0.00005 -0.00015 2.15323 A17 2.04390 -0.00000 0.00009 0.00002 0.00012 2.04402 A18 2.08582 -0.00000 0.00010 -0.00007 0.00003 2.08586 A19 2.09405 -0.00027 -0.00145 -0.00009 -0.00154 2.09251 A20 2.07583 0.00024 0.00136 -0.00001 0.00135 2.07717 A21 2.11331 0.00003 0.00009 0.00010 0.00019 2.11350 A22 2.09193 0.00001 -0.00009 0.00005 -0.00004 2.09189 A23 2.04999 -0.00001 0.00010 -0.00002 0.00008 2.05007 A24 2.14106 -0.00001 -0.00001 -0.00003 -0.00004 2.14102 A25 2.13935 -0.00000 0.00045 -0.00004 0.00042 2.13977 A26 2.08039 0.00002 -0.00016 0.00003 -0.00013 2.08026 A27 2.06344 -0.00001 -0.00030 0.00001 -0.00029 2.06315 A28 2.08464 0.00003 0.00032 -0.00007 0.00025 2.08489 A29 2.05437 -0.00019 -0.00109 0.00010 -0.00099 2.05338 A30 2.14418 0.00017 0.00077 -0.00004 0.00073 2.14491 A31 2.08620 -0.00004 -0.00034 -0.00003 -0.00037 2.08584 A32 1.87888 0.00001 0.00006 0.00001 0.00007 1.87895 A33 1.86639 0.00001 0.00010 -0.00019 -0.00009 1.86630 D1 -3.09881 -0.00013 -0.04517 -0.00004 -0.04521 3.13916 D2 0.04565 -0.00010 -0.04548 -0.00007 -0.04556 0.00009 D3 1.07876 -0.00010 -0.04820 -0.00013 -0.04833 1.03043 D4 -2.05996 -0.00007 -0.04852 -0.00016 -0.04868 -2.10864 D5 -0.98939 0.00001 -0.04595 0.00015 -0.04579 -1.03519 D6 2.15507 0.00004 -0.04626 0.00012 -0.04614 2.10893 D7 3.11395 -0.00002 0.00011 -0.00035 -0.00025 3.11370 D8 -0.00694 -0.00002 0.00008 -0.00013 -0.00006 -0.00700 D9 -0.02748 0.00001 0.00017 -0.00008 0.00009 -0.02739 D10 3.13481 0.00002 0.00014 0.00014 0.00028 3.13510 D11 0.00438 0.00002 -0.00012 -0.00001 -0.00013 0.00425 D12 -3.13737 -0.00001 -0.00019 -0.00027 -0.00046 -3.13783 D13 2.13144 -0.00000 0.00045 -0.00013 0.00032 2.13176 D14 -1.03198 -0.00001 0.00048 -0.00036 0.00012 -1.03186 D15 0.01215 0.00000 0.00045 -0.00007 0.00038 0.01253 D16 3.13192 -0.00000 0.00048 -0.00030 0.00018 3.13210 D17 -2.02920 0.00000 0.00051 -0.00011 0.00040 -2.02880 D18 1.09057 -0.00000 0.00054 -0.00034 0.00020 1.09077 D19 3.13010 -0.00000 -0.00073 -0.00013 -0.00086 3.12924 D20 -1.06049 -0.00000 -0.00069 -0.00016 -0.00085 -1.06134 D21 1.01388 -0.00000 -0.00088 -0.00002 -0.00090 1.01298 D22 -3.11897 0.00000 0.00036 -0.00033 0.00003 -3.11894 D23 0.01929 0.00001 0.00046 -0.00015 0.00032 0.01961 D24 0.03651 -0.00001 0.00025 -0.00018 0.00007 0.03658 D25 -3.10841 -0.00000 0.00036 0.00000 0.00036 -3.10805 D26 -3.13937 0.00002 0.00008 -0.00033 -0.00025 -3.13962 D27 0.00286 0.00000 -0.00007 -0.00024 -0.00031 0.00256 D28 -0.00071 -0.00001 0.00041 -0.00030 0.00010 -0.00061 D29 3.14152 -0.00002 0.00026 -0.00021 0.00005 3.14157 D30 3.13834 -0.00004 0.00019 0.00026 0.00045 3.13879 D31 -0.00036 -0.00001 -0.00012 0.00023 0.00010 -0.00025 D32 -3.13944 0.00000 0.00031 0.00024 0.00055 -3.13889 D33 0.00546 -0.00000 0.00021 0.00005 0.00026 0.00572 D34 0.02348 0.00001 0.00029 0.00046 0.00074 0.02423 D35 -3.11481 0.00000 0.00019 0.00027 0.00046 -3.11435 D36 -3.14035 0.00001 -0.00054 -0.00002 -0.00056 -3.14091 D37 0.00057 0.00002 -0.00038 -0.00012 -0.00051 0.00006 D38 -0.00194 0.00001 -0.00044 0.00015 -0.00028 -0.00223 D39 3.13897 0.00003 -0.00029 0.00006 -0.00023 3.13875 D40 3.13424 0.00000 0.00038 0.00028 0.00067 3.13491 D41 -0.00669 -0.00001 0.00023 0.00038 0.00061 -0.00608 Item Value Threshold Converged? Maximum Force 0.000273 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.079877 0.010000 NO RMS Displacement 0.015724 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.686041 0.000000 3 C 5.790309 2.505930 0.000000 4 C 5.012945 3.765612 3.023439 0.000000 5 C 1.503530 2.310643 4.287612 3.783649 0.000000 6 C 4.284957 1.385833 1.508983 2.530011 2.781500 7 C 3.823923 2.397546 2.569611 1.465140 2.446784 8 C 2.532046 2.725516 3.838740 2.481312 1.421431 9 N 2.441026 1.347298 3.774984 4.267147 1.327412 10 O 6.459005 3.482225 1.429207 3.031531 4.990345 11 O 2.795121 4.063109 4.983191 2.858238 2.363218 12 O 5.222049 4.776519 4.257273 1.234486 4.259222 13 H 1.091666 3.858135 6.209796 5.882284 2.130179 14 H 1.096522 4.331987 6.286087 5.208427 2.155821 15 H 1.096622 4.333961 6.278204 5.211597 2.156363 16 H 4.507228 1.088428 2.707765 4.669262 3.267451 17 H 6.172923 2.555227 1.099394 4.096272 4.709182 18 H 6.264150 3.202283 1.102553 3.041202 4.785956 19 H 5.970788 4.112414 2.633480 1.099839 4.640496 20 H 7.396210 4.261590 1.955851 3.771268 5.914971 21 H 3.780531 4.498707 4.906533 2.294642 3.181282 6 7 8 9 10 6 C 0.000000 7 C 1.419117 0.000000 8 C 2.429123 1.411669 0.000000 9 N 2.416287 2.802688 2.394033 0.000000 10 O 2.397118 3.023638 4.340009 4.646100 0.000000 11 O 3.680080 2.417440 1.340223 3.584321 5.314127 12 O 3.662991 2.379154 2.839908 5.030744 4.170283 13 H 4.751360 4.576778 3.426215 2.511664 6.965141 14 H 4.792858 4.170039 2.838808 3.173310 6.741601 15 H 4.794213 4.172947 2.841247 3.173883 7.025392 16 H 2.148803 3.395729 3.812928 2.066243 3.735748 17 H 2.132095 3.449455 4.559747 3.902291 2.093883 18 H 2.151862 2.896704 4.198507 4.390392 2.089748 19 H 2.739833 2.196612 3.455025 4.888886 2.397468 20 H 3.233547 3.917769 5.269563 5.497581 0.970309 21 H 3.812362 2.407648 1.886224 4.277982 5.077176 11 12 13 14 15 11 O 0.000000 12 O 2.604647 0.000000 13 H 3.866702 6.213153 0.000000 14 H 2.776371 5.263922 1.786085 0.000000 15 H 2.778499 5.260196 1.786006 1.757382 0.000000 16 H 5.149039 5.755258 4.462873 5.185135 5.188061 17 H 5.803302 5.329532 6.413002 6.740057 6.731141 18 H 5.225513 4.204548 6.742251 6.835156 6.583686 19 H 3.954520 2.017722 6.768740 6.205086 6.217676 20 H 6.225681 4.867829 7.874910 7.705569 7.943915 21 H 0.993165 1.716345 4.842655 3.730120 3.729918 16 17 18 19 20 16 H 0.000000 17 H 2.288180 0.000000 18 H 3.436121 1.771467 0.000000 19 H 4.839756 3.728050 2.506012 0.000000 20 H 4.350379 2.339994 2.316863 2.942043 0.000000 21 H 5.579397 5.847497 5.036948 3.374429 5.931361 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.320091 -0.610563 0.174123 2 6 0 -0.099529 -1.949008 -0.144726 3 6 0 -2.428529 -1.050088 -0.362415 4 6 0 -1.130286 1.672760 -0.157850 5 6 0 1.823995 -0.682608 0.043313 6 6 0 -0.942024 -0.849929 -0.197285 7 6 0 -0.346410 0.435630 -0.116804 8 6 0 1.057910 0.514062 0.003792 9 7 0 1.240758 -1.872731 -0.030611 10 8 0 -3.112304 -0.440387 0.734558 11 8 0 1.717728 1.677875 0.083637 12 8 0 -0.625413 2.798363 -0.112279 13 1 0 3.730177 -1.622158 0.189533 14 1 0 3.610456 -0.085433 1.091885 15 1 0 3.762541 -0.050691 -0.658560 16 1 0 -0.511427 -2.955146 -0.196698 17 1 0 -2.634800 -2.129006 -0.407766 18 1 0 -2.763632 -0.615039 -1.318481 19 1 0 -2.223712 1.571530 -0.219618 20 1 0 -4.063828 -0.573218 0.598703 21 1 0 1.037527 2.399916 0.035063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297568 0.8296158 0.5280633 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5294707007 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -590.674488414 A.U. after 10 cycles Convg = 0.5267D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000064492 RMS 0.000017275 Step number 31 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 1.14D-01 DXMaxT set to 4.27D-01 Eigenvalues --- 0.00132 0.00346 0.00428 0.01124 0.01427 Eigenvalues --- 0.01731 0.01925 0.01967 0.02074 0.02168 Eigenvalues --- 0.02604 0.02778 0.05266 0.07002 0.07460 Eigenvalues --- 0.07634 0.07654 0.08710 0.11335 0.13938 Eigenvalues --- 0.15304 0.15894 0.16034 0.16137 0.16383 Eigenvalues --- 0.16661 0.20099 0.22678 0.23222 0.23540 Eigenvalues --- 0.24236 0.24964 0.25720 0.26994 0.29139 Eigenvalues --- 0.32722 0.33347 0.34460 0.34506 0.34643 Eigenvalues --- 0.34859 0.34977 0.35070 0.37588 0.40033 Eigenvalues --- 0.42193 0.43321 0.44358 0.44799 0.48310 Eigenvalues --- 0.50429 0.51549 0.52757 0.56808 0.69128 Eigenvalues --- 0.78792 0.943841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.130 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.84920 0.19549 -0.01449 -0.04481 0.05078 DIIS coeff's: -0.04188 0.00572 Cosine: 0.797 > 0.500 Length: 0.747 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00029206 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84126 0.00004 0.00002 0.00005 0.00007 2.84133 R2 2.06295 -0.00000 0.00000 -0.00003 -0.00003 2.06292 R3 2.07213 0.00001 -0.00000 0.00005 0.00005 2.07217 R4 2.07231 -0.00002 -0.00000 -0.00005 -0.00005 2.07226 R5 2.61885 -0.00001 -0.00001 -0.00002 -0.00003 2.61882 R6 2.54602 -0.00002 -0.00000 -0.00002 -0.00002 2.54600 R7 2.05683 0.00000 0.00002 -0.00002 -0.00000 2.05683 R8 2.85156 -0.00001 0.00001 -0.00004 -0.00003 2.85154 R9 2.70081 -0.00001 -0.00002 -0.00001 -0.00003 2.70078 R10 2.07755 0.00000 0.00000 0.00000 0.00000 2.07756 R11 2.08352 0.00001 -0.00000 0.00001 0.00001 2.08354 R12 2.76871 0.00000 0.00002 -0.00005 -0.00002 2.76869 R13 2.33284 -0.00000 -0.00002 0.00002 0.00000 2.33284 R14 2.07839 0.00001 0.00003 -0.00001 0.00002 2.07842 R15 2.68612 0.00004 -0.00002 0.00008 0.00006 2.68618 R16 2.50844 0.00001 0.00002 -0.00001 0.00001 2.50845 R17 2.68174 -0.00002 -0.00001 -0.00001 -0.00003 2.68172 R18 2.66767 0.00002 -0.00001 0.00005 0.00004 2.66771 R19 2.53265 -0.00002 0.00003 -0.00007 -0.00003 2.53262 R20 1.83362 0.00001 -0.00000 0.00001 0.00001 1.83363 R21 1.87681 0.00005 -0.00001 0.00011 0.00010 1.87691 A1 1.90776 0.00003 -0.00003 0.00010 0.00007 1.90783 A2 1.93827 0.00002 0.00005 0.00006 0.00010 1.93838 A3 1.93893 -0.00002 -0.00002 -0.00006 -0.00008 1.93885 A4 1.90974 -0.00004 -0.00004 -0.00027 -0.00032 1.90942 A5 1.90949 0.00001 0.00000 0.00020 0.00020 1.90969 A6 1.85895 0.00001 0.00004 -0.00003 0.00001 1.85896 A7 2.16891 -0.00001 -0.00001 -0.00004 -0.00005 2.16886 A8 2.09584 -0.00000 -0.00001 0.00002 0.00001 2.09584 A9 2.01844 0.00001 0.00002 0.00002 0.00004 2.01848 A10 1.90787 -0.00002 -0.00001 -0.00010 -0.00011 1.90776 A11 1.89601 0.00000 0.00001 0.00002 0.00002 1.89604 A12 1.91980 -0.00001 -0.00004 0.00000 -0.00004 1.91976 A13 1.93966 0.00001 0.00002 0.00002 0.00004 1.93970 A14 1.93031 0.00001 0.00001 0.00003 0.00004 1.93036 A15 1.86966 0.00000 0.00001 0.00003 0.00005 1.86971 A16 2.15323 -0.00000 -0.00000 -0.00000 -0.00000 2.15323 A17 2.04402 -0.00000 -0.00003 0.00002 -0.00001 2.04401 A18 2.08586 0.00001 0.00003 -0.00002 0.00001 2.08587 A19 2.09251 0.00006 -0.00003 0.00017 0.00014 2.09265 A20 2.07717 -0.00005 0.00003 -0.00015 -0.00012 2.07705 A21 2.11350 -0.00001 -0.00000 -0.00002 -0.00002 2.11348 A22 2.09189 0.00002 0.00006 0.00003 0.00009 2.09198 A23 2.05007 0.00000 -0.00001 0.00001 -0.00000 2.05007 A24 2.14102 -0.00002 -0.00005 -0.00004 -0.00009 2.14093 A25 2.13977 -0.00003 -0.00003 -0.00010 -0.00013 2.13965 A26 2.08026 0.00001 0.00000 0.00004 0.00005 2.08031 A27 2.06315 0.00002 0.00003 0.00006 0.00008 2.06323 A28 2.08489 -0.00003 -0.00001 -0.00008 -0.00009 2.08480 A29 2.05338 0.00006 0.00000 0.00017 0.00017 2.05355 A30 2.14491 -0.00003 0.00001 -0.00009 -0.00008 2.14483 A31 2.08584 0.00002 0.00001 0.00007 0.00008 2.08591 A32 1.87895 -0.00001 0.00000 -0.00005 -0.00005 1.87890 A33 1.86630 0.00001 -0.00001 0.00004 0.00004 1.86634 D1 3.13916 -0.00001 0.00037 -0.00055 -0.00019 3.13898 D2 0.00009 -0.00001 0.00048 -0.00051 -0.00002 0.00007 D3 1.03043 0.00001 0.00041 -0.00032 0.00010 1.03052 D4 -2.10864 0.00001 0.00053 -0.00027 0.00026 -2.10838 D5 -1.03519 0.00000 0.00034 -0.00028 0.00007 -1.03512 D6 2.10893 0.00001 0.00046 -0.00023 0.00023 2.10916 D7 3.11370 -0.00000 -0.00001 -0.00011 -0.00013 3.11357 D8 -0.00700 -0.00000 -0.00006 -0.00001 -0.00008 -0.00708 D9 -0.02739 -0.00000 -0.00003 -0.00005 -0.00007 -0.02746 D10 3.13510 -0.00000 -0.00007 0.00005 -0.00002 3.13507 D11 0.00425 0.00001 0.00008 0.00012 0.00020 0.00445 D12 -3.13783 0.00000 0.00009 0.00006 0.00015 -3.13768 D13 2.13176 0.00000 -0.00028 -0.00002 -0.00031 2.13145 D14 -1.03186 -0.00000 -0.00023 -0.00013 -0.00036 -1.03222 D15 0.01253 0.00000 -0.00031 0.00000 -0.00030 0.01222 D16 3.13210 -0.00000 -0.00026 -0.00010 -0.00036 3.13174 D17 -2.02880 -0.00000 -0.00030 -0.00005 -0.00035 -2.02915 D18 1.09077 -0.00001 -0.00025 -0.00015 -0.00041 1.09036 D19 3.12924 -0.00000 0.00065 -0.00030 0.00036 3.12960 D20 -1.06134 -0.00001 0.00067 -0.00033 0.00034 -1.06100 D21 1.01298 0.00001 0.00071 -0.00025 0.00045 1.01343 D22 -3.11894 0.00000 0.00020 -0.00032 -0.00012 -3.11906 D23 0.01961 0.00000 0.00015 -0.00026 -0.00012 0.01949 D24 0.03658 -0.00000 0.00008 -0.00024 -0.00016 0.03642 D25 -3.10805 -0.00000 0.00002 -0.00019 -0.00016 -3.10821 D26 -3.13962 0.00000 0.00006 -0.00004 0.00001 -3.13961 D27 0.00256 0.00000 0.00007 0.00010 0.00017 0.00273 D28 -0.00061 -0.00000 -0.00006 -0.00009 -0.00015 -0.00076 D29 3.14157 0.00000 -0.00004 0.00005 0.00001 3.14158 D30 3.13879 -0.00001 -0.00013 -0.00012 -0.00024 3.13854 D31 -0.00025 -0.00000 -0.00001 -0.00007 -0.00008 -0.00033 D32 -3.13889 -0.00000 -0.00006 -0.00009 -0.00016 -3.13905 D33 0.00572 -0.00000 -0.00001 -0.00014 -0.00016 0.00556 D34 0.02423 -0.00000 -0.00011 0.00001 -0.00010 0.02412 D35 -3.11435 -0.00000 -0.00006 -0.00004 -0.00010 -3.11445 D36 -3.14091 0.00001 0.00012 0.00014 0.00026 -3.14065 D37 0.00006 0.00000 0.00010 -0.00000 0.00010 0.00016 D38 -0.00223 0.00001 0.00007 0.00020 0.00026 -0.00196 D39 3.13875 0.00000 0.00005 0.00005 0.00010 3.13885 D40 3.13491 -0.00000 -0.00023 0.00004 -0.00020 3.13471 D41 -0.00608 0.00000 -0.00022 0.00018 -0.00003 -0.00611 Item Value Threshold Converged? Maximum Force 0.000064 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.001016 0.010000 YES RMS Displacement 0.000292 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5035 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3858 -DE/DX = 0.0 ! ! R6 R(2,9) 1.3473 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0884 -DE/DX = 0.0 ! ! R8 R(3,6) 1.509 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4292 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0994 -DE/DX = 0.0 ! ! R11 R(3,18) 1.1026 -DE/DX = 0.0 ! ! R12 R(4,7) 1.4651 -DE/DX = 0.0 ! ! R13 R(4,12) 1.2345 -DE/DX = 0.0 ! ! R14 R(4,19) 1.0998 -DE/DX = 0.0 ! ! R15 R(5,8) 1.4214 -DE/DX = 0.0 ! ! R16 R(5,9) 1.3274 -DE/DX = 0.0 ! ! R17 R(6,7) 1.4191 -DE/DX = 0.0 ! ! R18 R(7,8) 1.4117 -DE/DX = 0.0 ! ! R19 R(8,11) 1.3402 -DE/DX = 0.0 ! ! R20 R(10,20) 0.9703 -DE/DX = 0.0 ! ! R21 R(11,21) 0.9932 -DE/DX = 0.0 ! ! A1 A(5,1,13) 109.3064 -DE/DX = 0.0 ! ! A2 A(5,1,14) 111.0549 -DE/DX = 0.0 ! ! A3 A(5,1,15) 111.0924 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.4199 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.4055 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5103 -DE/DX = 0.0 ! ! A7 A(6,2,9) 124.2692 -DE/DX = 0.0 ! ! A8 A(6,2,16) 120.0826 -DE/DX = 0.0 ! ! A9 A(9,2,16) 115.6482 -DE/DX = 0.0 ! ! A10 A(6,3,10) 109.3127 -DE/DX = 0.0 ! ! A11 A(6,3,17) 108.6336 -DE/DX = 0.0 ! ! A12 A(6,3,18) 109.9963 -DE/DX = 0.0 ! ! A13 A(10,3,17) 111.1341 -DE/DX = 0.0 ! ! A14 A(10,3,18) 110.5988 -DE/DX = 0.0 ! ! A15 A(17,3,18) 107.1239 -DE/DX = 0.0 ! ! A16 A(7,4,12) 123.3711 -DE/DX = 0.0 ! ! A17 A(7,4,19) 117.1135 -DE/DX = 0.0 ! ! A18 A(12,4,19) 119.5107 -DE/DX = 0.0 ! ! A19 A(1,5,8) 119.892 -DE/DX = 0.0001 ! ! A20 A(1,5,9) 119.0133 -DE/DX = 0.0 ! ! A21 A(8,5,9) 121.0945 -DE/DX = 0.0 ! ! A22 A(2,6,3) 119.8565 -DE/DX = 0.0 ! ! A23 A(2,6,7) 117.4605 -DE/DX = 0.0 ! ! A24 A(3,6,7) 122.6715 -DE/DX = 0.0 ! ! A25 A(4,7,6) 122.5999 -DE/DX = 0.0 ! ! A26 A(4,7,8) 119.1903 -DE/DX = 0.0 ! ! A27 A(6,7,8) 118.2095 -DE/DX = 0.0 ! ! A28 A(5,8,7) 119.4556 -DE/DX = 0.0 ! ! A29 A(5,8,11) 117.65 -DE/DX = 0.0001 ! ! A30 A(7,8,11) 122.8944 -DE/DX = 0.0 ! ! A31 A(2,9,5) 119.5096 -DE/DX = 0.0 ! ! A32 A(3,10,20) 107.656 -DE/DX = 0.0 ! ! A33 A(8,11,21) 106.9311 -DE/DX = 0.0 ! ! D1 D(13,1,5,8) 179.8607 -DE/DX = 0.0 ! ! D2 D(13,1,5,9) 0.0053 -DE/DX = 0.0 ! ! D3 D(14,1,5,8) 59.0392 -DE/DX = 0.0 ! ! D4 D(14,1,5,9) -120.8162 -DE/DX = 0.0 ! ! D5 D(15,1,5,8) -59.3118 -DE/DX = 0.0 ! ! D6 D(15,1,5,9) 120.8327 -DE/DX = 0.0 ! ! D7 D(9,2,6,3) 178.4018 -DE/DX = 0.0 ! ! D8 D(9,2,6,7) -0.4011 -DE/DX = 0.0 ! ! D9 D(16,2,6,3) -1.5693 -DE/DX = 0.0 ! ! D10 D(16,2,6,7) 179.6277 -DE/DX = 0.0 ! ! D11 D(6,2,9,5) 0.2435 -DE/DX = 0.0 ! ! D12 D(16,2,9,5) -179.7842 -DE/DX = 0.0 ! ! D13 D(10,3,6,2) 122.1409 -DE/DX = 0.0 ! ! D14 D(10,3,6,7) -59.121 -DE/DX = 0.0 ! ! D15 D(17,3,6,2) 0.7178 -DE/DX = 0.0 ! ! D16 D(17,3,6,7) 179.456 -DE/DX = 0.0 ! ! D17 D(18,3,6,2) -116.2419 -DE/DX = 0.0 ! ! D18 D(18,3,6,7) 62.4963 -DE/DX = 0.0 ! ! D19 D(6,3,10,20) 179.2922 -DE/DX = 0.0 ! ! D20 D(17,3,10,20) -60.8105 -DE/DX = 0.0 ! ! D21 D(18,3,10,20) 58.0395 -DE/DX = 0.0 ! ! D22 D(12,4,7,6) -178.7022 -DE/DX = 0.0 ! ! D23 D(12,4,7,8) 1.1235 -DE/DX = 0.0 ! ! D24 D(19,4,7,6) 2.0961 -DE/DX = 0.0 ! ! D25 D(19,4,7,8) -178.0783 -DE/DX = 0.0 ! ! D26 D(1,5,8,7) -179.8872 -DE/DX = 0.0 ! ! D27 D(1,5,8,11) 0.1465 -DE/DX = 0.0 ! ! D28 D(9,5,8,7) -0.0348 -DE/DX = 0.0 ! ! D29 D(9,5,8,11) 179.9989 -DE/DX = 0.0 ! ! D30 D(1,5,9,2) 179.8392 -DE/DX = 0.0 ! ! D31 D(8,5,9,2) -0.0144 -DE/DX = 0.0 ! ! D32 D(2,6,7,4) -179.8452 -DE/DX = 0.0 ! ! D33 D(2,6,7,8) 0.3275 -DE/DX = 0.0 ! ! D34 D(3,6,7,4) 1.3882 -DE/DX = 0.0 ! ! D35 D(3,6,7,8) -178.4391 -DE/DX = 0.0 ! ! D36 D(4,7,8,5) -179.9609 -DE/DX = 0.0 ! ! D37 D(4,7,8,11) 0.0036 -DE/DX = 0.0 ! ! D38 D(6,7,8,5) -0.1276 -DE/DX = 0.0 ! ! D39 D(6,7,8,11) 179.8369 -DE/DX = 0.0 ! ! D40 D(5,8,11,21) 179.6169 -DE/DX = 0.0 ! ! D41 D(7,8,11,21) -0.3482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.686041 0.000000 3 C 5.790309 2.505930 0.000000 4 C 5.012945 3.765612 3.023439 0.000000 5 C 1.503530 2.310643 4.287612 3.783649 0.000000 6 C 4.284957 1.385833 1.508983 2.530011 2.781500 7 C 3.823923 2.397546 2.569611 1.465140 2.446784 8 C 2.532046 2.725516 3.838740 2.481312 1.421431 9 N 2.441026 1.347298 3.774984 4.267147 1.327412 10 O 6.459005 3.482225 1.429207 3.031531 4.990345 11 O 2.795121 4.063109 4.983191 2.858238 2.363218 12 O 5.222049 4.776519 4.257273 1.234486 4.259222 13 H 1.091666 3.858135 6.209796 5.882284 2.130179 14 H 1.096522 4.331987 6.286087 5.208427 2.155821 15 H 1.096622 4.333961 6.278204 5.211597 2.156363 16 H 4.507228 1.088428 2.707765 4.669262 3.267451 17 H 6.172923 2.555227 1.099394 4.096272 4.709182 18 H 6.264150 3.202283 1.102553 3.041202 4.785956 19 H 5.970788 4.112414 2.633480 1.099839 4.640496 20 H 7.396210 4.261590 1.955851 3.771268 5.914971 21 H 3.780531 4.498707 4.906533 2.294642 3.181282 6 7 8 9 10 6 C 0.000000 7 C 1.419117 0.000000 8 C 2.429123 1.411669 0.000000 9 N 2.416287 2.802688 2.394033 0.000000 10 O 2.397118 3.023638 4.340009 4.646100 0.000000 11 O 3.680080 2.417440 1.340223 3.584321 5.314127 12 O 3.662991 2.379154 2.839908 5.030744 4.170283 13 H 4.751360 4.576778 3.426215 2.511664 6.965141 14 H 4.792858 4.170039 2.838808 3.173310 6.741601 15 H 4.794213 4.172947 2.841247 3.173883 7.025392 16 H 2.148803 3.395729 3.812928 2.066243 3.735748 17 H 2.132095 3.449455 4.559747 3.902291 2.093883 18 H 2.151862 2.896704 4.198507 4.390392 2.089748 19 H 2.739833 2.196612 3.455025 4.888886 2.397468 20 H 3.233547 3.917769 5.269563 5.497581 0.970309 21 H 3.812362 2.407648 1.886224 4.277982 5.077176 11 12 13 14 15 11 O 0.000000 12 O 2.604647 0.000000 13 H 3.866702 6.213153 0.000000 14 H 2.776371 5.263922 1.786085 0.000000 15 H 2.778499 5.260196 1.786006 1.757382 0.000000 16 H 5.149039 5.755258 4.462873 5.185135 5.188061 17 H 5.803302 5.329532 6.413002 6.740057 6.731141 18 H 5.225513 4.204548 6.742251 6.835156 6.583686 19 H 3.954520 2.017722 6.768740 6.205086 6.217676 20 H 6.225681 4.867829 7.874910 7.705569 7.943915 21 H 0.993165 1.716345 4.842655 3.730120 3.729918 16 17 18 19 20 16 H 0.000000 17 H 2.288180 0.000000 18 H 3.436121 1.771467 0.000000 19 H 4.839756 3.728050 2.506012 0.000000 20 H 4.350379 2.339994 2.316863 2.942043 0.000000 21 H 5.579397 5.847497 5.036948 3.374429 5.931361 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.320091 -0.610563 0.174123 2 6 0 -0.099529 -1.949008 -0.144726 3 6 0 -2.428529 -1.050088 -0.362415 4 6 0 -1.130286 1.672760 -0.157850 5 6 0 1.823995 -0.682608 0.043313 6 6 0 -0.942024 -0.849929 -0.197285 7 6 0 -0.346410 0.435630 -0.116804 8 6 0 1.057910 0.514062 0.003792 9 7 0 1.240758 -1.872731 -0.030611 10 8 0 -3.112304 -0.440387 0.734558 11 8 0 1.717728 1.677875 0.083637 12 8 0 -0.625413 2.798363 -0.112279 13 1 0 3.730177 -1.622158 0.189533 14 1 0 3.610456 -0.085433 1.091885 15 1 0 3.762541 -0.050691 -0.658560 16 1 0 -0.511427 -2.955146 -0.196698 17 1 0 -2.634800 -2.129006 -0.407766 18 1 0 -2.763632 -0.615039 -1.318481 19 1 0 -2.223712 1.571530 -0.219618 20 1 0 -4.063828 -0.573218 0.598703 21 1 0 1.037527 2.399916 0.035063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297568 0.8296158 0.5280633 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18327 -19.16908 -19.16580 -14.33922 -10.29157 Alpha occ. eigenvalues -- -10.27246 -10.25818 -10.23473 -10.22211 -10.21907 Alpha occ. eigenvalues -- -10.21733 -10.17990 -1.08061 -1.05110 -1.03685 Alpha occ. eigenvalues -- -0.94798 -0.83004 -0.78434 -0.73633 -0.68099 Alpha occ. eigenvalues -- -0.67171 -0.62063 -0.59611 -0.54392 -0.52469 Alpha occ. eigenvalues -- -0.51875 -0.49562 -0.46606 -0.45423 -0.44711 Alpha occ. eigenvalues -- -0.43719 -0.43422 -0.41296 -0.40370 -0.38498 Alpha occ. eigenvalues -- -0.38387 -0.37356 -0.36426 -0.35298 -0.29735 Alpha occ. eigenvalues -- -0.28411 -0.27875 -0.25523 -0.23519 Alpha virt. eigenvalues -- -0.08257 -0.01152 0.02514 0.05958 0.10901 Alpha virt. eigenvalues -- 0.11822 0.12483 0.14030 0.14506 0.15449 Alpha virt. eigenvalues -- 0.15823 0.17357 0.19022 0.21382 0.21989 Alpha virt. eigenvalues -- 0.23737 0.24496 0.26748 0.30046 0.34556 Alpha virt. eigenvalues -- 0.35528 0.36431 0.38868 0.42899 0.48281 Alpha virt. eigenvalues -- 0.49279 0.51616 0.52621 0.53923 0.54492 Alpha virt. eigenvalues -- 0.55221 0.57075 0.57402 0.58082 0.60494 Alpha virt. eigenvalues -- 0.62904 0.63705 0.65714 0.66513 0.67878 Alpha virt. eigenvalues -- 0.71583 0.72049 0.72540 0.73241 0.75942 Alpha virt. eigenvalues -- 0.77810 0.78546 0.81844 0.83871 0.85149 Alpha virt. eigenvalues -- 0.86202 0.87600 0.88534 0.89920 0.90379 Alpha virt. eigenvalues -- 0.91751 0.93469 0.94944 0.96381 0.97182 Alpha virt. eigenvalues -- 0.97837 0.99541 1.00074 1.01980 1.05429 Alpha virt. eigenvalues -- 1.06699 1.10254 1.13450 1.15422 1.16603 Alpha virt. eigenvalues -- 1.19169 1.22543 1.24406 1.26381 1.30164 Alpha virt. eigenvalues -- 1.35209 1.35965 1.38565 1.40284 1.42780 Alpha virt. eigenvalues -- 1.44067 1.45491 1.48769 1.50078 1.50447 Alpha virt. eigenvalues -- 1.60883 1.65044 1.67533 1.69717 1.70085 Alpha virt. eigenvalues -- 1.72281 1.73717 1.74145 1.76241 1.76991 Alpha virt. eigenvalues -- 1.81703 1.82530 1.84765 1.85145 1.88534 Alpha virt. eigenvalues -- 1.89456 1.91091 1.92201 1.93956 1.98934 Alpha virt. eigenvalues -- 2.01137 2.03775 2.07293 2.11027 2.14184 Alpha virt. eigenvalues -- 2.17219 2.20473 2.22260 2.26717 2.28389 Alpha virt. eigenvalues -- 2.30485 2.32289 2.33194 2.34469 2.35859 Alpha virt. eigenvalues -- 2.37089 2.39986 2.41278 2.48169 2.49854 Alpha virt. eigenvalues -- 2.50445 2.53828 2.55742 2.62601 2.65815 Alpha virt. eigenvalues -- 2.69441 2.70939 2.73960 2.80037 2.84638 Alpha virt. eigenvalues -- 2.87230 2.91519 2.93196 2.94714 3.04657 Alpha virt. eigenvalues -- 3.23983 3.43086 3.71025 3.95286 3.99313 Alpha virt. eigenvalues -- 4.09141 4.12571 4.17769 4.20657 4.30693 Alpha virt. eigenvalues -- 4.33698 4.46430 4.50622 4.74592 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.502246 2 C -0.039379 3 C -0.142744 4 C 0.225111 5 C 0.281326 6 C 0.111409 7 C 0.028685 8 C 0.267407 9 N -0.456835 10 O -0.606127 11 O -0.638826 12 O -0.464424 13 H 0.172436 14 H 0.171960 15 H 0.170519 16 H 0.137585 17 H 0.146961 18 H 0.139463 19 H 0.152104 20 H 0.399761 21 H 0.445854 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012668 2 C 0.098206 3 C 0.143680 4 C 0.377214 5 C 0.281326 6 C 0.111409 7 C 0.028685 8 C 0.267407 9 N -0.456835 10 O -0.206366 11 O -0.192972 12 O -0.464424 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2078.4575 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0085 Y= -1.2618 Z= -1.2423 Tot= 3.4910 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H9N1O3\MILO\17-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\pyridoxal_3549\\0,1\C,-2.3110102581, 2.4518977417,0.2711748315\C,-1.5287607738,-1.1471004196,0.4201589633\C ,0.4981077092,-2.6113277473,0.254241269\C,2.0135063356,-0.0369895247,- 0.2121623842\C,-1.5465930778,1.1573340992,0.2518238827\C,-0.1617036592 ,-1.2546783886,0.2198711144\C,0.5659721341,-0.0539044003,0.0136585191\ C,-0.142237512,1.1671193061,0.0323764444\N,-2.2033269896,0.0190148038, 0.4387781752\O,1.1674110275,-2.8430067691,-0.9871255625\O,0.4507550461 ,2.3553452729,-0.1483866225\O,2.6640625928,1.000227822,-0.369999579\H, -3.3678787228,2.2443610137,0.4491959704\H,-2.1998543008,2.9892527576,- 0.6781696121\H,-1.9341972467,3.1210452723,1.0540111022\H,-2.1292926988 ,-2.0413059942,0.5764708764\H,-0.2736503309,-3.3727719031,0.4366154271 \H,1.2101738107,-2.6630894233,1.0944236472\H,2.5259460217,-1.009322977 ,-0.252386649\H,1.5913597268,-3.7142276544,-0.9347775923\H,1.419167949 6,2.1783206761,-0.2795921247\\Version=IA64L-G03RevC.02\State=1-A\HF=-5 90.6744884\RMSD=5.267e-09\RMSF=1.765e-05\Dipole=0.3122184,-1.2669788,0 .4285359\PG=C01 [X(C8H9N1O3)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 37 minutes 5.5 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 22:10:05 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21103.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23382. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- pyridoxal_3549 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-2.3110102581,2.4518977417,0.2711748315 C,0,-1.5287607738,-1.1471004196,0.4201589633 C,0,0.4981077092,-2.6113277473,0.254241269 C,0,2.0135063356,-0.0369895247,-0.2121623842 C,0,-1.5465930778,1.1573340992,0.2518238827 C,0,-0.1617036592,-1.2546783886,0.2198711144 C,0,0.5659721341,-0.0539044003,0.0136585191 C,0,-0.142237512,1.1671193061,0.0323764444 N,0,-2.2033269896,0.0190148038,0.4387781752 O,0,1.1674110275,-2.8430067691,-0.9871255625 O,0,0.4507550461,2.3553452729,-0.1483866225 O,0,2.6640625928,1.000227822,-0.369999579 H,0,-3.3678787228,2.2443610137,0.4491959704 H,0,-2.1998543008,2.9892527576,-0.6781696121 H,0,-1.9341972467,3.1210452723,1.0540111022 H,0,-2.1292926988,-2.0413059942,0.5764708764 H,0,-0.2736503309,-3.3727719031,0.4366154271 H,0,1.2101738107,-2.6630894233,1.0944236472 H,0,2.5259460217,-1.009322977,-0.252386649 H,0,1.5913597268,-3.7142276544,-0.9347775923 H,0,1.4191679496,2.1783206761,-0.2795921247 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.686041 0.000000 3 C 5.790309 2.505930 0.000000 4 C 5.012945 3.765612 3.023439 0.000000 5 C 1.503530 2.310643 4.287612 3.783649 0.000000 6 C 4.284957 1.385833 1.508983 2.530011 2.781500 7 C 3.823923 2.397546 2.569611 1.465140 2.446784 8 C 2.532046 2.725516 3.838740 2.481312 1.421431 9 N 2.441026 1.347298 3.774984 4.267147 1.327412 10 O 6.459005 3.482225 1.429207 3.031531 4.990345 11 O 2.795121 4.063109 4.983191 2.858238 2.363218 12 O 5.222049 4.776519 4.257273 1.234486 4.259222 13 H 1.091666 3.858135 6.209796 5.882284 2.130179 14 H 1.096522 4.331987 6.286087 5.208427 2.155821 15 H 1.096622 4.333961 6.278204 5.211597 2.156363 16 H 4.507228 1.088428 2.707765 4.669262 3.267451 17 H 6.172923 2.555227 1.099394 4.096272 4.709182 18 H 6.264150 3.202283 1.102553 3.041202 4.785956 19 H 5.970788 4.112414 2.633480 1.099839 4.640496 20 H 7.396210 4.261590 1.955851 3.771268 5.914971 21 H 3.780531 4.498707 4.906533 2.294642 3.181282 6 7 8 9 10 6 C 0.000000 7 C 1.419117 0.000000 8 C 2.429123 1.411669 0.000000 9 N 2.416287 2.802688 2.394033 0.000000 10 O 2.397118 3.023638 4.340009 4.646100 0.000000 11 O 3.680080 2.417440 1.340223 3.584321 5.314127 12 O 3.662991 2.379154 2.839908 5.030744 4.170283 13 H 4.751360 4.576778 3.426215 2.511664 6.965141 14 H 4.792858 4.170039 2.838808 3.173310 6.741601 15 H 4.794213 4.172947 2.841247 3.173883 7.025392 16 H 2.148803 3.395729 3.812928 2.066243 3.735748 17 H 2.132095 3.449455 4.559747 3.902291 2.093883 18 H 2.151862 2.896704 4.198507 4.390392 2.089748 19 H 2.739833 2.196612 3.455025 4.888886 2.397468 20 H 3.233547 3.917769 5.269563 5.497581 0.970309 21 H 3.812362 2.407648 1.886224 4.277982 5.077176 11 12 13 14 15 11 O 0.000000 12 O 2.604647 0.000000 13 H 3.866702 6.213153 0.000000 14 H 2.776371 5.263922 1.786085 0.000000 15 H 2.778499 5.260196 1.786006 1.757382 0.000000 16 H 5.149039 5.755258 4.462873 5.185135 5.188061 17 H 5.803302 5.329532 6.413002 6.740057 6.731141 18 H 5.225513 4.204548 6.742251 6.835156 6.583686 19 H 3.954520 2.017722 6.768740 6.205086 6.217676 20 H 6.225681 4.867829 7.874910 7.705569 7.943915 21 H 0.993165 1.716345 4.842655 3.730120 3.729918 16 17 18 19 20 16 H 0.000000 17 H 2.288180 0.000000 18 H 3.436121 1.771467 0.000000 19 H 4.839756 3.728050 2.506012 0.000000 20 H 4.350379 2.339994 2.316863 2.942043 0.000000 21 H 5.579397 5.847497 5.036948 3.374429 5.931361 21 21 H 0.000000 Framework group C1[X(C8H9NO3)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.320091 -0.610563 0.174123 2 6 0 -0.099529 -1.949008 -0.144726 3 6 0 -2.428529 -1.050088 -0.362415 4 6 0 -1.130286 1.672760 -0.157850 5 6 0 1.823995 -0.682608 0.043313 6 6 0 -0.942024 -0.849929 -0.197285 7 6 0 -0.346410 0.435630 -0.116804 8 6 0 1.057910 0.514062 0.003792 9 7 0 1.240758 -1.872731 -0.030611 10 8 0 -3.112304 -0.440387 0.734558 11 8 0 1.717728 1.677875 0.083637 12 8 0 -0.625413 2.798363 -0.112279 13 1 0 3.730177 -1.622158 0.189533 14 1 0 3.610456 -0.085433 1.091885 15 1 0 3.762541 -0.050691 -0.658560 16 1 0 -0.511427 -2.955146 -0.196698 17 1 0 -2.634800 -2.129006 -0.407766 18 1 0 -2.763632 -0.615039 -1.318481 19 1 0 -2.223712 1.571530 -0.219618 20 1 0 -4.063828 -0.573218 0.598703 21 1 0 1.037527 2.399916 0.035063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297568 0.8296158 0.5280633 153 basis functions, 234 primitive gaussians, 153 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5294707007 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -586.810516189 A.U. after 12 cycles Convg = 0.9326D-08 -V/T = 2.0082 S**2 = 0.0000 NROrb= 153 NOA= 44 NOB= 44 NVA= 109 NVB= 109 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 184.3301 Anisotropy = 30.9884 XX= 203.7439 YX= -7.5356 ZX= 2.4339 XY= -3.7128 YY= 174.3834 ZY= -0.3873 XZ= 2.4312 YZ= -0.6090 ZZ= 174.8628 Eigenvalues: 173.3413 174.6599 204.9890 2 C Isotropic = 82.2736 Anisotropy = 114.8579 XX= 63.6473 YX= -50.4564 ZX= -8.0773 XY= -29.1937 YY= 25.6511 ZY= -5.5608 XZ= -14.3688 YZ= -3.9171 ZZ= 157.5225 Eigenvalues: -0.1114 88.0866 158.8456 3 C Isotropic = 147.0816 Anisotropy = 47.1434 XX= 152.3602 YX= -9.2058 ZX= -18.6765 XY= -8.7222 YY= 136.9925 ZY= 14.1599 XZ= -17.6525 YZ= 19.7885 ZZ= 151.8921 Eigenvalues: 125.5372 137.1971 178.5105 4 C Isotropic = 25.0824 Anisotropy = 152.0794 XX= -44.4590 YX= 9.0803 ZX= -11.7379 XY= 5.8142 YY= -5.9330 ZY= -2.5035 XZ= -11.8192 YZ= 0.4550 ZZ= 125.6391 Eigenvalues: -46.6028 -4.6187 126.4686 5 C Isotropic = 68.0082 Anisotropy = 141.6236 XX= -1.3657 YX= 6.9864 ZX= -13.7233 XY= -29.5591 YY= 43.9925 ZY= -4.9590 XZ= -11.6956 YZ= -1.1205 ZZ= 161.3979 Eigenvalues: -5.0449 46.6456 162.4239 6 C Isotropic = 90.5692 Anisotropy = 145.1333 XX= 23.6658 YX= -14.2942 ZX= -19.5038 XY= 12.6077 YY= 62.6884 ZY= 2.7474 XZ= -15.7904 YZ= 2.9139 ZZ= 185.3534 Eigenvalues: 21.7552 62.6277 187.3248 7 C Isotropic = 97.9957 Anisotropy = 136.1426 XX= 63.8032 YX= 4.6135 ZX= -10.9671 XY= -0.4527 YY= 42.7124 ZY= -3.6888 XZ= -12.8768 YZ= -5.2256 ZZ= 187.4716 Eigenvalues: 42.4314 62.7984 188.7575 8 C Isotropic = 66.3960 Anisotropy = 117.9855 XX= 46.5876 YX= 4.3565 ZX= -8.1363 XY= -8.1303 YY= 8.3415 ZY= -3.4369 XZ= -9.0933 YZ= -1.5872 ZZ= 144.2590 Eigenvalues: 8.1845 45.9505 145.0530 9 N Isotropic = -66.4812 Anisotropy = 522.7516 XX= -300.9351 YX= -130.1619 ZX= -52.1412 XY= -136.7435 YY= -175.5019 ZY= -21.0398 XZ= -55.0686 YZ= -16.3984 ZZ= 276.9933 Eigenvalues: -390.2584 -91.2052 282.0198 10 O Isotropic = 313.3876 Anisotropy = 114.5273 XX= 386.4565 YX= 8.0414 ZX= -9.6780 XY= 27.8771 YY= 291.4184 ZY= -3.4698 XZ= 10.1205 YZ= -4.6344 ZZ= 262.2877 Eigenvalues: 261.6732 288.7504 389.7391 11 O Isotropic = 234.9137 Anisotropy = 169.2291 XX= 176.1186 YX= 28.2195 ZX= -14.4927 XY= 89.6024 YY= 182.2963 ZY= 5.9367 XZ= -16.4579 YZ= 2.1065 ZZ= 346.3261 Eigenvalues: 119.3509 237.6570 347.7331 12 O Isotropic = -199.8361 Anisotropy = 889.7368 XX= -362.4737 YX= -128.0173 ZX= -57.1651 XY= -177.3627 YY= -626.7764 ZY= -25.9350 XZ= -46.7321 YZ= 11.0215 ZZ= 389.7418 Eigenvalues: -697.3053 -295.5248 393.3218 13 H Isotropic = 29.4159 Anisotropy = 10.3773 XX= 30.2661 YX= -4.3816 ZX= 0.4811 XY= -3.7721 YY= 33.5763 ZY= -0.1604 XZ= 0.3898 YZ= -0.1961 ZZ= 24.4051 Eigenvalues: 24.3706 27.5429 36.3341 14 H Isotropic = 29.0287 Anisotropy = 8.9293 XX= 29.4983 YX= 0.8638 ZX= 3.4258 XY= 0.1674 YY= 27.5410 ZY= 2.5568 XZ= 5.1436 YZ= 3.4867 ZZ= 30.0469 Eigenvalues: 24.3454 27.7591 34.9816 15 H Isotropic = 29.0651 Anisotropy = 8.8848 XX= 30.9868 YX= 1.5926 ZX= -3.0856 XY= 0.8012 YY= 27.8264 ZY= -2.5531 XZ= -5.0023 YZ= -3.3082 ZZ= 28.3822 Eigenvalues: 24.3981 27.8089 34.9884 16 H Isotropic = 23.5861 Anisotropy = 6.0217 XX= 24.9479 YX= -2.3712 ZX= 0.4945 XY= -1.9452 YY= 25.8090 ZY= -0.0499 XZ= 0.3860 YZ= -0.2674 ZZ= 20.0012 Eigenvalues: 19.9621 23.1955 27.6005 17 H Isotropic = 27.3323 Anisotropy = 7.5197 XX= 27.2435 YX= 0.1229 ZX= -0.8925 XY= 0.5610 YY= 31.1189 ZY= 2.2525 XZ= -0.7224 YZ= 4.2841 ZZ= 23.6345 Eigenvalues: 22.2544 27.3971 32.3455 18 H Isotropic = 26.7831 Anisotropy = 6.6067 XX= 26.7265 YX= -0.1503 ZX= 0.4666 XY= -1.1306 YY= 23.4778 ZY= 0.1799 XZ= 3.6084 YZ= -1.4413 ZZ= 30.1452 Eigenvalues: 23.3457 25.8161 31.1876 19 H Isotropic = 21.0684 Anisotropy = 5.9401 XX= 21.5763 YX= -0.9446 ZX= 0.0231 XY= 1.5835 YY= 24.8976 ZY= -0.9640 XZ= -0.2458 YZ= -0.8488 ZZ= 16.7313 Eigenvalues: 16.6308 21.5460 25.0285 20 H Isotropic = 32.2441 Anisotropy = 20.8398 XX= 45.9586 YX= 1.6570 ZX= -0.5626 XY= 1.0320 YY= 24.9726 ZY= 2.4205 XZ= -2.4716 YZ= 2.2396 ZZ= 25.8013 Eigenvalues: 22.8463 27.7488 46.1373 21 H Isotropic = 19.1929 Anisotropy = 22.2118 XX= 26.3277 YX= -7.1367 ZX= 1.8072 XY= -7.8955 YY= 26.4795 ZY= -0.4753 XZ= 1.7741 YZ= -0.2947 ZZ= 4.7714 Eigenvalues: 4.6208 18.9571 34.0008 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15699 -19.14916 -19.12517 -14.33116 -10.28658 Alpha occ. eigenvalues -- -10.26958 -10.24911 -10.23047 -10.21751 -10.21651 Alpha occ. eigenvalues -- -10.21432 -10.16906 -1.12638 -1.09883 -1.06407 Alpha occ. eigenvalues -- -0.99590 -0.86396 -0.81525 -0.76399 -0.70999 Alpha occ. eigenvalues -- -0.69527 -0.64478 -0.62153 -0.56552 -0.54253 Alpha occ. eigenvalues -- -0.53701 -0.51966 -0.48223 -0.47266 -0.46271 Alpha occ. eigenvalues -- -0.45487 -0.45119 -0.43048 -0.41628 -0.39739 Alpha occ. eigenvalues -- -0.39478 -0.38096 -0.37601 -0.35230 -0.30330 Alpha occ. eigenvalues -- -0.29464 -0.28225 -0.25896 -0.24537 Alpha virt. eigenvalues -- -0.07575 -0.00389 0.03651 0.09643 0.14001 Alpha virt. eigenvalues -- 0.14351 0.15672 0.16553 0.17592 0.18004 Alpha virt. eigenvalues -- 0.19033 0.20498 0.22296 0.24571 0.24695 Alpha virt. eigenvalues -- 0.25803 0.27094 0.29946 0.33614 0.36998 Alpha virt. eigenvalues -- 0.38998 0.42703 0.44017 0.54636 0.57838 Alpha virt. eigenvalues -- 0.67367 0.69216 0.70032 0.71239 0.71771 Alpha virt. eigenvalues -- 0.72350 0.73730 0.75588 0.76218 0.78185 Alpha virt. eigenvalues -- 0.80870 0.82890 0.84304 0.85250 0.86767 Alpha virt. eigenvalues -- 0.88233 0.90162 0.94898 0.95300 0.96861 Alpha virt. eigenvalues -- 0.98850 1.00094 1.04090 1.06345 1.09393 Alpha virt. eigenvalues -- 1.10030 1.11626 1.11989 1.15864 1.24555 Alpha virt. eigenvalues -- 1.25569 1.37788 1.38111 1.39565 1.43321 Alpha virt. eigenvalues -- 1.45542 1.48276 1.51372 1.52700 1.56007 Alpha virt. eigenvalues -- 1.57113 1.58303 1.61519 1.63121 1.67743 Alpha virt. eigenvalues -- 1.69570 1.74707 1.78404 1.84115 1.91272 Alpha virt. eigenvalues -- 1.95291 1.98879 2.00244 2.02643 2.05647 Alpha virt. eigenvalues -- 2.07170 2.07822 2.10916 2.12065 2.15699 Alpha virt. eigenvalues -- 2.16438 2.20530 2.23896 2.31117 2.32380 Alpha virt. eigenvalues -- 2.35369 2.38150 2.44949 2.50661 2.53785 Alpha virt. eigenvalues -- 2.55908 2.59954 2.66709 2.68192 2.72610 Alpha virt. eigenvalues -- 2.76073 2.79815 2.84051 2.84882 3.00111 Alpha virt. eigenvalues -- 3.04450 3.26861 3.38560 3.56274 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.388895 2 C 0.151206 3 C -0.054507 4 C 0.379581 5 C 0.224596 6 C -0.103096 7 C -0.150286 8 C 0.327082 9 N -0.600504 10 O -0.467650 11 O -0.522386 12 O -0.489335 13 H 0.174060 14 H 0.174576 15 H 0.172960 16 H 0.161925 17 H 0.149295 18 H 0.150586 19 H 0.161315 20 H 0.261945 21 H 0.287533 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.132701 2 C 0.313131 3 C 0.245373 4 C 0.540896 5 C 0.224596 6 C -0.103096 7 C -0.150286 8 C 0.327082 9 N -0.600504 10 O -0.205705 11 O -0.234853 12 O -0.489335 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2078.3118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2533 Y= -1.0452 Z= -1.3202 Tot= 3.6632 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H9N1O3\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\pyridoxal_3549\\0,1\C ,0,-2.3110102581,2.4518977417,0.2711748315\C,0,-1.5287607738,-1.147100 4196,0.4201589633\C,0,0.4981077092,-2.6113277473,0.254241269\C,0,2.013 5063356,-0.0369895247,-0.2121623842\C,0,-1.5465930778,1.1573340992,0.2 518238827\C,0,-0.1617036592,-1.2546783886,0.2198711144\C,0,0.565972134 1,-0.0539044003,0.0136585191\C,0,-0.142237512,1.1671193061,0.032376444 4\N,0,-2.2033269896,0.0190148038,0.4387781752\O,0,1.1674110275,-2.8430 067691,-0.9871255625\O,0,0.4507550461,2.3553452729,-0.1483866225\O,0,2 .6640625928,1.000227822,-0.369999579\H,0,-3.3678787228,2.2443610137,0. 4491959704\H,0,-2.1998543008,2.9892527576,-0.6781696121\H,0,-1.9341972 467,3.1210452723,1.0540111022\H,0,-2.1292926988,-2.0413059942,0.576470 8764\H,0,-0.2736503309,-3.3727719031,0.4366154271\H,0,1.2101738107,-2. 6630894233,1.0944236472\H,0,2.5259460217,-1.009322977,-0.252386649\H,0 ,1.5913597268,-3.7142276544,-0.9347775923\H,0,1.4191679496,2.178320676 1,-0.2795921247\\Version=IA64L-G03RevC.02\State=1-A\HF=-586.8105162\RM SD=9.326e-09\Dipole=0.4396242,-1.30149,0.4358529\PG=C01 [X(C8H9N1O3)]\ \@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 9.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 22:11:31 2007.