Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11671.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11672. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- Pyridoxine_149073 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.9608 1.838 -1.0883 O -2.7234 1.8002 -1.085 O 2.2854 -0.7841 0.1353 N -1.0745 -1.8433 0.1329 C 1.2046 1.7642 0.1161 C -1.9649 1.7548 0.1196 C 0.8514 -3.2866 0.1268 C 0.2766 -1.9258 0.1308 C 1.023 -0.7231 0.1314 C 0.353 0.5368 0.127 C -1.0757 0.5598 0.1281 C -1.7554 -0.6807 0.1332 H 2.4583 2.6809 -1.0274 H -3.2246 2.6415 -1.0397 H 2.7202 -1.5491 0.1358 H 1.8865 1.7523 0.969 H 0.6779 2.7104 0.183 H -2.6481 1.7174 0.9716 H -1.4641 2.7142 0.188 H 1.4641 -3.4319 -0.764 H 1.4659 -3.4375 1.0153 H 0.0793 -4.0608 0.1246 H -2.7762 -0.7475 0.1358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.424 estimate D2E/DX2 ! ! R2 R(1,13) 0.9807 estimate D2E/DX2 ! ! R3 R(2,6) 1.4242 estimate D2E/DX2 ! ! R4 R(2,14) 0.9803 estimate D2E/DX2 ! ! R5 R(3,9) 1.2639 estimate D2E/DX2 ! ! R6 R(3,15) 0.8799 estimate D2E/DX2 ! ! R7 R(4,8) 1.3536 estimate D2E/DX2 ! ! R8 R(4,12) 1.3473 estimate D2E/DX2 ! ! R9 R(5,10) 1.4939 estimate D2E/DX2 ! ! R10 R(5,16) 1.092 estimate D2E/DX2 ! ! R11 R(5,17) 1.085 estimate D2E/DX2 ! ! R12 R(6,11) 1.4896 estimate D2E/DX2 ! ! R13 R(6,18) 1.0927 estimate D2E/DX2 ! ! R14 R(6,19) 1.0844 estimate D2E/DX2 ! ! R15 R(7,8) 1.4772 estimate D2E/DX2 ! ! R16 R(7,20) 1.0909 estimate D2E/DX2 ! ! R17 R(7,21) 1.0908 estimate D2E/DX2 ! ! R18 R(7,22) 1.0934 estimate D2E/DX2 ! ! R19 R(8,9) 1.4155 estimate D2E/DX2 ! ! R20 R(9,10) 1.427 estimate D2E/DX2 ! ! R21 R(10,11) 1.4289 estimate D2E/DX2 ! ! R22 R(11,12) 1.4145 estimate D2E/DX2 ! ! R23 R(12,23) 1.023 estimate D2E/DX2 ! ! A1 A(5,1,13) 105.1542 estimate D2E/DX2 ! ! A2 A(6,2,14) 105.1028 estimate D2E/DX2 ! ! A3 A(9,3,15) 122.3788 estimate D2E/DX2 ! ! A4 A(8,4,12) 123.8504 estimate D2E/DX2 ! ! A5 A(1,5,10) 110.5763 estimate D2E/DX2 ! ! A6 A(1,5,16) 109.2404 estimate D2E/DX2 ! ! A7 A(1,5,17) 105.3515 estimate D2E/DX2 ! ! A8 A(10,5,16) 109.9557 estimate D2E/DX2 ! ! A9 A(10,5,17) 116.0608 estimate D2E/DX2 ! ! A10 A(16,5,17) 105.3355 estimate D2E/DX2 ! ! A11 A(2,6,11) 110.3845 estimate D2E/DX2 ! ! A12 A(2,6,18) 109.1217 estimate D2E/DX2 ! ! A13 A(2,6,19) 105.7296 estimate D2E/DX2 ! ! A14 A(11,6,18) 109.9575 estimate D2E/DX2 ! ! A15 A(11,6,19) 115.7044 estimate D2E/DX2 ! ! A16 A(18,6,19) 105.6548 estimate D2E/DX2 ! ! A17 A(8,7,20) 110.0873 estimate D2E/DX2 ! ! A18 A(8,7,21) 110.1475 estimate D2E/DX2 ! ! A19 A(8,7,22) 112.1789 estimate D2E/DX2 ! ! A20 A(20,7,21) 109.2877 estimate D2E/DX2 ! ! A21 A(20,7,22) 107.4969 estimate D2E/DX2 ! ! A22 A(21,7,22) 107.5474 estimate D2E/DX2 ! ! A23 A(4,8,7) 116.3935 estimate D2E/DX2 ! ! A24 A(4,8,9) 118.3296 estimate D2E/DX2 ! ! A25 A(7,8,9) 125.2769 estimate D2E/DX2 ! ! A26 A(3,9,8) 119.0574 estimate D2E/DX2 ! ! A27 A(3,9,10) 120.7702 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.1723 estimate D2E/DX2 ! ! A29 A(5,10,9) 117.2431 estimate D2E/DX2 ! ! A30 A(5,10,11) 123.8309 estimate D2E/DX2 ! ! A31 A(9,10,11) 118.9255 estimate D2E/DX2 ! ! A32 A(6,11,10) 127.5742 estimate D2E/DX2 ! ! A33 A(6,11,12) 114.6283 estimate D2E/DX2 ! ! A34 A(10,11,12) 117.7971 estimate D2E/DX2 ! ! A35 A(4,12,11) 120.9241 estimate D2E/DX2 ! ! A36 A(4,12,23) 116.6121 estimate D2E/DX2 ! ! A37 A(11,12,23) 122.4637 estimate D2E/DX2 ! ! D1 D(13,1,5,10) 177.8768 estimate D2E/DX2 ! ! D2 D(13,1,5,16) -60.9824 estimate D2E/DX2 ! ! D3 D(13,1,5,17) 51.7421 estimate D2E/DX2 ! ! D4 D(14,2,6,11) -175.8806 estimate D2E/DX2 ! ! D5 D(14,2,6,18) 63.1739 estimate D2E/DX2 ! ! D6 D(14,2,6,19) -50.0521 estimate D2E/DX2 ! ! D7 D(15,3,9,8) 0.144 estimate D2E/DX2 ! ! D8 D(15,3,9,10) -179.8261 estimate D2E/DX2 ! ! D9 D(12,4,8,7) -179.8267 estimate D2E/DX2 ! ! D10 D(12,4,8,9) 0.1198 estimate D2E/DX2 ! ! D11 D(8,4,12,11) 0.15 estimate D2E/DX2 ! ! D12 D(8,4,12,23) -179.942 estimate D2E/DX2 ! ! D13 D(1,5,10,9) 64.2318 estimate D2E/DX2 ! ! D14 D(1,5,10,11) -115.5246 estimate D2E/DX2 ! ! D15 D(16,5,10,9) -56.4839 estimate D2E/DX2 ! ! D16 D(16,5,10,11) 123.7597 estimate D2E/DX2 ! ! D17 D(17,5,10,9) -175.8757 estimate D2E/DX2 ! ! D18 D(17,5,10,11) 4.3679 estimate D2E/DX2 ! ! D19 D(2,6,11,10) 115.5101 estimate D2E/DX2 ! ! D20 D(2,6,11,12) -64.26 estimate D2E/DX2 ! ! D21 D(18,6,11,10) -124.044 estimate D2E/DX2 ! ! D22 D(18,6,11,12) 56.1858 estimate D2E/DX2 ! ! D23 D(19,6,11,10) -4.4793 estimate D2E/DX2 ! ! D24 D(19,6,11,12) 175.7506 estimate D2E/DX2 ! ! D25 D(20,7,8,4) 119.7392 estimate D2E/DX2 ! ! D26 D(20,7,8,9) -60.203 estimate D2E/DX2 ! ! D27 D(21,7,8,4) -119.6769 estimate D2E/DX2 ! ! D28 D(21,7,8,9) 60.3809 estimate D2E/DX2 ! ! D29 D(22,7,8,4) 0.0835 estimate D2E/DX2 ! ! D30 D(22,7,8,9) -179.8587 estimate D2E/DX2 ! ! D31 D(4,8,9,3) 179.6972 estimate D2E/DX2 ! ! D32 D(4,8,9,10) -0.3326 estimate D2E/DX2 ! ! D33 D(7,8,9,3) -0.3616 estimate D2E/DX2 ! ! D34 D(7,8,9,10) 179.6087 estimate D2E/DX2 ! ! D35 D(3,9,10,5) 0.4798 estimate D2E/DX2 ! ! D36 D(3,9,10,11) -179.7514 estimate D2E/DX2 ! ! D37 D(8,9,10,5) -179.49 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 0.2788 estimate D2E/DX2 ! ! D39 D(5,10,11,6) -0.0272 estimate D2E/DX2 ! ! D40 D(5,10,11,12) 179.7366 estimate D2E/DX2 ! ! D41 D(9,10,11,6) -179.7798 estimate D2E/DX2 ! ! D42 D(9,10,11,12) -0.016 estimate D2E/DX2 ! ! D43 D(6,11,12,4) 179.5964 estimate D2E/DX2 ! ! D44 D(6,11,12,23) -0.3061 estimate D2E/DX2 ! ! D45 D(10,11,12,4) -0.1977 estimate D2E/DX2 ! ! D46 D(10,11,12,23) 179.8998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 116 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.684354 0.000000 3 O 2.911695 5.766786 0.000000 4 N 4.925073 4.180579 3.522902 0.000000 5 C 1.424031 4.107690 2.768091 4.267158 0.000000 6 C 4.108171 1.424235 4.950890 3.706658 3.169516 7 C 5.382264 6.334287 2.884256 2.406708 5.063146 8 C 4.299875 4.935711 2.310579 1.353618 3.804931 9 C 2.987703 4.677840 1.263879 2.377889 2.493968 10 C 2.398978 3.539684 2.340730 2.775368 1.493938 11 C 3.511945 2.392722 3.619822 2.403105 2.578855 12 C 4.652532 2.928464 4.042123 1.347317 3.839196 13 H 0.980661 5.256326 3.658960 5.856224 1.928651 14 H 5.247509 0.980326 6.593592 5.109927 4.660831 15 H 3.680700 6.506992 0.879930 3.806089 3.643541 16 H 2.060424 5.047018 2.699537 4.732328 1.092047 17 H 2.005771 3.742343 3.846799 4.879508 1.084981 18 H 5.049722 2.059643 5.594312 3.982238 3.946817 19 H 3.758538 2.010413 5.128317 4.574454 2.833660 20 H 5.303181 6.709178 2.914467 3.126111 5.276492 21 H 5.700961 7.028157 2.913162 3.126297 5.285312 22 H 6.309280 6.608296 3.950159 2.499726 5.932706 23 H 5.533751 2.825582 5.061732 2.023998 4.706994 6 7 8 9 10 6 C 0.000000 7 C 5.774713 0.000000 8 C 4.309439 1.477223 0.000000 9 C 3.881710 2.569241 1.415486 0.000000 10 C 2.618442 3.855748 2.463788 1.426978 0.000000 11 C 1.489555 4.302152 2.829652 2.459753 1.428886 12 C 2.444532 3.685941 2.383129 2.778724 2.434686 13 H 4.662399 6.286920 5.227134 3.871708 3.219020 14 H 1.927967 7.288132 5.872708 5.543836 4.311632 15 H 5.732903 2.551745 2.472470 1.887534 3.155106 16 H 3.943953 5.212605 4.101558 2.752237 2.130264 17 H 2.810975 5.999772 4.653828 3.451185 2.198462 18 H 1.092733 6.164430 4.746970 4.487644 3.333732 19 H 1.084402 6.432331 4.956098 4.243100 2.836661 20 H 6.280179 1.090889 2.116403 2.886851 4.216516 21 H 6.287499 1.090786 2.117076 2.888842 4.221692 22 H 6.164413 1.093402 2.144106 3.468553 4.605740 23 H 2.630585 4.427933 3.272309 3.799281 3.382513 11 12 13 14 15 11 C 0.000000 12 C 1.414517 0.000000 13 H 4.280584 5.513857 0.000000 14 H 3.211698 3.817231 5.683050 0.000000 15 H 4.342393 4.559070 4.394829 7.367739 0.000000 16 H 3.302090 4.458866 2.274833 5.563173 3.505499 17 H 2.775465 4.174085 2.153082 4.090140 4.724040 18 H 2.126963 2.692715 5.567733 2.287278 6.339340 19 H 2.189950 3.407815 4.106523 2.147532 5.973845 20 H 4.814571 4.328885 6.198721 7.677637 2.435644 21 H 4.819259 4.330684 6.526278 7.948463 2.431634 22 H 4.762770 3.845943 7.241358 7.562551 3.644601 23 H 2.144946 1.022987 6.364507 3.614994 5.554545 16 17 18 19 20 16 H 0.000000 17 H 1.731030 0.000000 18 H 4.534735 3.559525 0.000000 19 H 3.572357 2.142009 1.734790 0.000000 20 H 5.482485 6.264405 6.814528 6.874242 0.000000 21 H 5.207021 6.253826 6.595445 6.863872 1.779310 22 H 6.145821 6.797859 6.445441 6.948865 1.761476 23 H 5.355744 4.887751 2.605898 3.702391 5.098606 21 22 23 21 H 0.000000 22 H 1.761962 0.000000 23 H 5.099513 4.374010 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.474875 2.751239 0.718321 2 8 0 3.140172 -1.100920 0.733376 3 8 0 -1.974548 1.421134 -0.123769 4 7 0 -0.897971 -1.929364 0.037445 5 6 0 0.713266 1.990280 -0.461499 6 6 0 2.529658 -0.607124 -0.454850 7 6 0 -3.174571 -1.176013 0.241890 8 6 0 -1.742247 -0.871355 0.047424 9 6 0 -1.198056 0.423913 -0.125020 10 6 0 0.208319 0.593960 -0.296661 11 6 0 1.049195 -0.561307 -0.297036 12 6 0 0.435353 -1.824038 -0.125084 13 1 0 0.864119 3.633026 0.537663 14 1 0 4.104761 -1.035398 0.571157 15 1 0 -2.844346 1.340945 -0.017477 16 1 0 0.214013 2.469886 -1.306065 17 1 0 1.775017 2.092891 -0.659840 18 1 0 2.795626 -1.258233 -1.291141 19 1 0 3.010485 0.343085 -0.659388 20 1 0 -3.543485 -0.683366 1.142578 21 1 0 -3.751638 -0.833659 -0.618111 22 1 0 -3.356805 -2.248120 0.355499 23 1 0 0.968550 -2.697026 -0.115398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1850908 0.8072422 0.5112365 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 717.2206452899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.815455854 A.U. after 14 cycles Convg = 0.7234D-08 -V/T = 2.0082 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18176 -19.13913 -19.13521 -14.31018 -10.25325 Alpha occ. eigenvalues -- -10.23168 -10.23085 -10.21304 -10.20186 -10.19662 Alpha occ. eigenvalues -- -10.19451 -10.18453 -1.11921 -1.01296 -1.00912 Alpha occ. eigenvalues -- -0.91492 -0.80643 -0.77675 -0.73420 -0.69425 Alpha occ. eigenvalues -- -0.65547 -0.64530 -0.58695 -0.54871 -0.52329 Alpha occ. eigenvalues -- -0.50210 -0.49990 -0.47710 -0.45002 -0.43887 Alpha occ. eigenvalues -- -0.43313 -0.41972 -0.41012 -0.39964 -0.39417 Alpha occ. eigenvalues -- -0.37067 -0.36611 -0.34770 -0.33829 -0.32838 Alpha occ. eigenvalues -- -0.26623 -0.25687 -0.25126 -0.22651 -0.21231 Alpha virt. eigenvalues -- -0.01648 0.00681 0.06883 0.07464 0.08191 Alpha virt. eigenvalues -- 0.12414 0.13611 0.14237 0.15246 0.15442 Alpha virt. eigenvalues -- 0.16851 0.18035 0.18526 0.20369 0.21184 Alpha virt. eigenvalues -- 0.23376 0.25838 0.26349 0.27428 0.31030 Alpha virt. eigenvalues -- 0.32510 0.33485 0.38744 0.41320 0.42774 Alpha virt. eigenvalues -- 0.47860 0.51363 0.52961 0.54057 0.54688 Alpha virt. eigenvalues -- 0.55198 0.57082 0.58227 0.58676 0.60971 Alpha virt. eigenvalues -- 0.62463 0.63755 0.65812 0.68316 0.69392 Alpha virt. eigenvalues -- 0.70683 0.72101 0.74599 0.75754 0.76419 Alpha virt. eigenvalues -- 0.77863 0.80185 0.81151 0.81314 0.83044 Alpha virt. eigenvalues -- 0.85323 0.86130 0.87568 0.88583 0.90900 Alpha virt. eigenvalues -- 0.91642 0.92028 0.92235 0.94707 0.95945 Alpha virt. eigenvalues -- 0.96964 0.97560 0.99341 0.99865 1.01161 Alpha virt. eigenvalues -- 1.03599 1.05780 1.07446 1.08891 1.11884 Alpha virt. eigenvalues -- 1.12857 1.16911 1.21718 1.22719 1.23508 Alpha virt. eigenvalues -- 1.27109 1.28039 1.35034 1.35949 1.37730 Alpha virt. eigenvalues -- 1.41254 1.41889 1.43106 1.45294 1.46545 Alpha virt. eigenvalues -- 1.51816 1.52339 1.62361 1.65560 1.68315 Alpha virt. eigenvalues -- 1.68767 1.71813 1.72041 1.73489 1.74128 Alpha virt. eigenvalues -- 1.78673 1.79437 1.80643 1.84098 1.84249 Alpha virt. eigenvalues -- 1.86970 1.89982 1.90513 1.94016 1.95358 Alpha virt. eigenvalues -- 1.97443 1.99771 2.05626 2.06235 2.08184 Alpha virt. eigenvalues -- 2.09379 2.09825 2.17916 2.20186 2.24788 Alpha virt. eigenvalues -- 2.28950 2.30591 2.31372 2.32463 2.33002 Alpha virt. eigenvalues -- 2.34449 2.36648 2.37111 2.39988 2.40179 Alpha virt. eigenvalues -- 2.41245 2.46420 2.48659 2.51843 2.55157 Alpha virt. eigenvalues -- 2.57625 2.63354 2.66390 2.68374 2.69577 Alpha virt. eigenvalues -- 2.79367 2.80758 2.81602 2.83567 2.90358 Alpha virt. eigenvalues -- 2.94205 2.99127 3.01736 3.26907 3.43479 Alpha virt. eigenvalues -- 3.70513 3.75233 4.00528 4.12461 4.16599 Alpha virt. eigenvalues -- 4.18206 4.24362 4.33954 4.39240 4.47720 Alpha virt. eigenvalues -- 4.57926 4.77057 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.607959 2 O -0.608014 3 O -0.572930 4 N -0.483112 5 C -0.099585 6 C -0.124488 7 C -0.550446 8 C 0.267462 9 C 0.245369 10 C 0.081399 11 C 0.078614 12 C 0.015345 13 H 0.385610 14 H 0.387599 15 H 0.419613 16 H 0.131061 17 H 0.127314 18 H 0.132454 19 H 0.126312 20 H 0.157330 21 H 0.151301 22 H 0.195498 23 H 0.144253 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.222349 2 O -0.220415 3 O -0.153317 4 N -0.483112 5 C 0.158790 6 C 0.134278 7 C -0.046317 8 C 0.267462 9 C 0.245369 10 C 0.081399 11 C 0.078614 12 C 0.159599 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 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2199.7313 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3006 Y= 2.6472 Z= -2.4651 Tot= 3.6297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.112637228 RMS 0.017384048 Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00846 0.00904 0.01067 0.01371 0.01374 Eigenvalues --- 0.01374 0.01422 0.01567 0.01752 0.01888 Eigenvalues --- 0.02041 0.02131 0.02242 0.03492 0.06107 Eigenvalues --- 0.06175 0.07031 0.07094 0.07369 0.07524 Eigenvalues --- 0.11844 0.11880 0.14047 0.14062 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21903 0.21919 0.23335 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.33022 0.33498 0.34422 0.34499 0.34577 Eigenvalues --- 0.34710 0.34722 0.34889 0.35399 0.35468 Eigenvalues --- 0.39668 0.39747 0.41829 0.41859 0.41943 Eigenvalues --- 0.43224 0.43865 0.51257 0.51322 0.52499 Eigenvalues --- 0.54494 0.76986 0.783121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=5.496D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.271D-01. Angle between NR and scaled steps= 31.55 degrees. Angle between quadratic step and forces= 26.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04221901 RMS(Int)= 0.00103171 Iteration 2 RMS(Cart)= 0.00145687 RMS(Int)= 0.00021619 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00021618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69103 0.01267 0.00000 0.02321 0.02321 2.71424 R2 1.85318 -0.01026 0.00000 -0.01605 -0.01605 1.83713 R3 2.69141 0.01208 0.00000 0.02216 0.02216 2.71357 R4 1.85255 -0.00971 0.00000 -0.01517 -0.01517 1.83738 R5 2.38839 0.09694 0.00000 0.10650 0.10650 2.49488 R6 1.66283 0.11264 0.00000 0.12557 0.12557 1.78840 R7 2.55797 -0.01528 0.00000 -0.02272 -0.02266 2.53530 R8 2.54606 -0.01705 0.00000 -0.02543 -0.02533 2.52073 R9 2.82313 0.00437 0.00000 0.00955 0.00955 2.83269 R10 2.06367 0.00794 0.00000 0.01680 0.01680 2.08047 R11 2.05032 0.00904 0.00000 0.01879 0.01879 2.06911 R12 2.81485 0.00848 0.00000 0.01834 0.01834 2.83319 R13 2.06497 0.00706 0.00000 0.01496 0.01496 2.07992 R14 2.04922 0.01024 0.00000 0.02126 0.02126 2.07048 R15 2.79155 0.01719 0.00000 0.03612 0.03612 2.82767 R16 2.06148 0.00653 0.00000 0.01377 0.01377 2.07525 R17 2.06129 0.00681 0.00000 0.01435 0.01435 2.07563 R18 2.06623 -0.00217 0.00000 -0.00461 -0.00461 2.06162 R19 2.67488 -0.00032 0.00000 0.00017 0.00014 2.67502 R20 2.69660 -0.01787 0.00000 -0.03239 -0.03249 2.66411 R21 2.70020 -0.02644 0.00000 -0.04924 -0.04930 2.65090 R22 2.67305 -0.00763 0.00000 -0.01437 -0.01434 2.65871 R23 1.93316 0.05197 0.00000 0.09185 0.09185 2.02502 A1 1.83529 0.00614 0.00000 0.02137 0.02137 1.85666 A2 1.83439 0.00634 0.00000 0.02207 0.02207 1.85646 A3 2.13591 -0.02640 0.00000 -0.09194 -0.09194 2.04397 A4 2.16160 -0.02333 0.00000 -0.06341 -0.06320 2.09840 A5 1.92992 -0.00671 0.00000 -0.01913 -0.01908 1.91084 A6 1.90660 0.00373 0.00000 0.01437 0.01408 1.92068 A7 1.83873 0.01433 0.00000 0.05443 0.05401 1.89274 A8 1.91909 -0.00052 0.00000 -0.00671 -0.00682 1.91226 A9 2.02564 -0.01299 0.00000 -0.05241 -0.05240 1.97325 A10 1.83845 0.00379 0.00000 0.01569 0.01469 1.85314 A11 1.92657 -0.00957 0.00000 -0.02729 -0.02728 1.89930 A12 1.90453 0.00431 0.00000 0.01401 0.01360 1.91814 A13 1.84533 0.01404 0.00000 0.05349 0.05316 1.89849 A14 1.91912 -0.00103 0.00000 -0.00996 -0.01007 1.90905 A15 2.01942 -0.00844 0.00000 -0.03469 -0.03457 1.98485 A16 1.84402 0.00222 0.00000 0.01004 0.00923 1.85326 A17 1.92139 0.00644 0.00000 0.02263 0.02257 1.94395 A18 1.92244 0.00686 0.00000 0.02412 0.02406 1.94650 A19 1.95789 -0.00988 0.00000 -0.03484 -0.03464 1.92325 A20 1.90743 -0.00616 0.00000 -0.02063 -0.02092 1.88651 A21 1.87618 0.00128 0.00000 0.00402 0.00419 1.88037 A22 1.87706 0.00112 0.00000 0.00352 0.00371 1.88077 A23 2.03145 0.00477 0.00000 0.01218 0.01217 2.04362 A24 2.06524 0.01488 0.00000 0.04038 0.04040 2.10564 A25 2.18649 -0.01965 0.00000 -0.05256 -0.05257 2.13393 A26 2.07794 0.01705 0.00000 0.04442 0.04448 2.12242 A27 2.10784 -0.01307 0.00000 -0.03546 -0.03539 2.07245 A28 2.09740 -0.00399 0.00000 -0.00895 -0.00910 2.08831 A29 2.04628 0.00398 0.00000 0.01041 0.01050 2.05678 A30 2.16126 0.00002 0.00000 -0.00008 0.00001 2.16126 A31 2.07564 -0.00400 0.00000 -0.01033 -0.01050 2.06514 A32 2.22659 -0.01428 0.00000 -0.03699 -0.03697 2.18962 A33 2.00064 0.01126 0.00000 0.03074 0.03076 2.03140 A34 2.05595 0.00302 0.00000 0.00625 0.00621 2.06215 A35 2.11052 0.01341 0.00000 0.03607 0.03618 2.14671 A36 2.03527 -0.00531 0.00000 -0.01317 -0.01323 2.02204 A37 2.13739 -0.00810 0.00000 -0.02291 -0.02296 2.11443 D1 3.10454 -0.00202 0.00000 -0.00477 -0.00498 3.09956 D2 -1.06434 -0.00450 0.00000 -0.01592 -0.01654 -1.08088 D3 0.90307 0.00858 0.00000 0.03533 0.03616 0.93923 D4 -3.06970 0.00022 0.00000 -0.00313 -0.00293 -3.07263 D5 1.10259 0.00473 0.00000 0.01732 0.01790 1.12049 D6 -0.87357 -0.00678 0.00000 -0.02727 -0.02805 -0.90162 D7 0.00251 0.00062 0.00000 0.00400 0.00402 0.00653 D8 -3.13856 -0.00019 0.00000 -0.00139 -0.00142 -3.13997 D9 -3.13857 -0.00045 0.00000 -0.00308 -0.00315 3.14146 D10 0.00209 -0.00022 0.00000 -0.00142 -0.00141 0.00068 D11 0.00262 0.00027 0.00000 0.00182 0.00181 0.00443 D12 -3.14058 -0.00013 0.00000 -0.00080 -0.00085 -3.14143 D13 1.12106 -0.00050 0.00000 0.00109 0.00100 1.12205 D14 -2.01628 -0.00070 0.00000 -0.00032 -0.00042 -2.01671 D15 -0.98583 -0.00048 0.00000 -0.00011 0.00001 -0.98582 D16 2.16001 -0.00068 0.00000 -0.00152 -0.00140 2.15861 D17 -3.06961 0.00394 0.00000 0.02074 0.02072 -3.04889 D18 0.07624 0.00374 0.00000 0.01933 0.01930 0.09554 D19 2.01603 0.00216 0.00000 0.01024 0.01025 2.02628 D20 -1.12155 0.00241 0.00000 0.01204 0.01206 -1.10949 D21 -2.16498 0.00073 0.00000 0.00379 0.00378 -2.16120 D22 0.98063 0.00099 0.00000 0.00559 0.00559 0.98622 D23 -0.07818 -0.00298 0.00000 -0.01460 -0.01461 -0.09279 D24 3.06743 -0.00273 0.00000 -0.01280 -0.01281 3.05462 D25 2.08984 -0.00034 0.00000 -0.00147 -0.00166 2.08819 D26 -1.05074 -0.00061 0.00000 -0.00332 -0.00349 -1.05423 D27 -2.08876 0.00054 0.00000 0.00289 0.00307 -2.08568 D28 1.05385 0.00027 0.00000 0.00104 0.00124 1.05508 D29 0.00146 0.00014 0.00000 0.00088 0.00087 0.00233 D30 -3.13913 -0.00013 0.00000 -0.00097 -0.00097 -3.14009 D31 3.13631 -0.00086 0.00000 -0.00580 -0.00590 3.13041 D32 -0.00580 -0.00006 0.00000 -0.00045 -0.00042 -0.00623 D33 -0.00631 -0.00059 0.00000 -0.00393 -0.00402 -0.01033 D34 3.13476 0.00021 0.00000 0.00142 0.00146 3.13622 D35 0.00837 0.00085 0.00000 0.00584 0.00573 0.01410 D36 -3.13725 0.00104 0.00000 0.00720 0.00709 -3.13016 D37 -3.13269 0.00002 0.00000 0.00037 0.00038 -3.13231 D38 0.00487 0.00022 0.00000 0.00174 0.00175 0.00661 D39 -0.00048 0.00023 0.00000 0.00178 0.00171 0.00124 D40 3.13700 -0.00001 0.00000 -0.00003 -0.00008 3.13692 D41 -3.13775 0.00001 0.00000 0.00030 0.00024 -3.13751 D42 -0.00028 -0.00023 0.00000 -0.00151 -0.00155 -0.00183 D43 3.13455 -0.00034 0.00000 -0.00207 -0.00213 3.13241 D44 -0.00534 0.00009 0.00000 0.00070 0.00065 -0.00469 D45 -0.00345 -0.00006 0.00000 -0.00034 -0.00035 -0.00380 D46 3.13984 0.00036 0.00000 0.00243 0.00243 -3.14091 Item Value Threshold Converged? Maximum Force 0.112637 0.002500 NO RMS Force 0.017384 0.001667 NO Maximum Displacement 0.190009 0.010000 NO RMS Displacement 0.042275 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.615112 0.000000 3 O 2.876903 5.739789 0.000000 4 N 4.939629 4.173911 3.603264 0.000000 5 C 1.436315 4.051534 2.749979 4.295146 0.000000 6 C 4.048320 1.435959 4.926565 3.728129 3.107135 7 C 5.343341 6.305216 2.909697 2.422281 5.041577 8 C 4.285932 4.874936 2.388657 1.341625 3.798490 9 C 2.978941 4.621707 1.320235 2.395783 2.491704 10 C 2.397114 3.496723 2.349589 2.797747 1.498994 11 C 3.487796 2.387238 3.615075 2.408921 2.560520 12 C 4.622598 2.933944 4.055675 1.333912 3.820387 13 H 0.972169 5.186295 3.613304 5.871834 1.948229 14 H 5.172205 0.972300 6.562354 5.104484 4.606289 15 H 3.721321 6.505841 0.946380 3.849901 3.695962 16 H 2.087863 5.001472 2.666541 4.761191 1.100937 17 H 2.063269 3.639806 3.833656 4.863183 1.094924 18 H 4.998112 2.085520 5.576759 4.003488 3.886789 19 H 3.650539 2.067654 5.035370 4.579080 2.709801 20 H 5.264295 6.686660 2.936715 3.157374 5.261195 21 H 5.670886 7.009779 2.932227 3.158235 5.270317 22 H 6.266474 6.584888 3.974076 2.489764 5.907823 23 H 5.533480 2.824000 5.125990 2.043115 4.715008 6 7 8 9 10 6 C 0.000000 7 C 5.759385 0.000000 8 C 4.267575 1.496337 0.000000 9 C 3.835916 2.550358 1.415559 0.000000 10 C 2.579844 3.831577 2.442511 1.409788 0.000000 11 C 1.499261 4.270917 2.775668 2.414942 1.402796 12 C 2.470307 3.665345 2.319760 2.735499 2.410333 13 H 4.606339 6.243873 5.213669 3.864805 3.222840 14 H 1.947878 7.258380 5.813422 5.490157 4.274370 15 H 5.741960 2.505544 2.519697 1.943564 3.197233 16 H 3.887579 5.186371 4.100620 2.753786 2.136426 17 H 2.684084 5.959244 4.613454 3.429114 2.175211 18 H 1.100647 6.159072 4.708433 4.445724 3.298111 19 H 1.095651 6.372756 4.883174 4.153938 2.759117 20 H 6.272011 1.098176 2.154791 2.881736 4.202607 21 H 6.278962 1.098379 2.156754 2.884391 4.208089 22 H 6.156336 1.090962 2.134541 3.441208 4.576859 23 H 2.661918 4.464874 3.262400 3.806032 3.394116 11 12 13 14 15 11 C 0.000000 12 C 1.406931 0.000000 13 H 4.264423 5.488298 0.000000 14 H 3.215222 3.827550 5.607600 0.000000 15 H 4.354680 4.561765 4.430203 7.367525 0.000000 16 H 3.284838 4.439751 2.321820 5.523782 3.551150 17 H 2.715421 4.110198 2.244028 3.991259 4.779886 18 H 2.134102 2.724261 5.521898 2.333780 6.350175 19 H 2.184034 3.419759 4.003569 2.236077 5.930219 20 H 4.794663 4.321680 6.148655 7.648956 2.380491 21 H 4.798843 4.323029 6.494422 7.933131 2.371754 22 H 4.730492 3.823594 7.194709 7.538914 3.595170 23 H 2.165048 1.071592 6.365459 3.610965 5.608224 16 17 18 19 20 16 H 0.000000 17 H 1.755734 0.000000 18 H 4.473094 3.427401 0.000000 19 H 3.450758 1.954923 1.756162 0.000000 20 H 5.461933 6.240155 6.818109 6.818448 0.000000 21 H 5.182811 6.222973 6.595633 6.803637 1.778052 22 H 6.116761 6.747596 6.448748 6.903715 1.768098 23 H 5.367434 4.833253 2.634633 3.738628 5.148667 21 22 23 21 H 0.000000 22 H 1.768521 0.000000 23 H 5.149458 4.405418 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.516128 2.714226 0.732383 2 8 0 3.102683 -1.107940 0.738726 3 8 0 -1.939110 1.492028 -0.136297 4 7 0 -0.923785 -1.960508 0.044310 5 6 0 0.750029 1.961699 -0.468447 6 6 0 2.509288 -0.599412 -0.465956 7 6 0 -3.183162 -1.110546 0.244867 8 6 0 -1.717826 -0.879106 0.049284 9 6 0 -1.174063 0.416106 -0.125513 10 6 0 0.216388 0.571198 -0.298995 11 6 0 1.019377 -0.579039 -0.300024 12 6 0 0.392481 -1.826414 -0.125350 13 1 0 0.911785 3.590462 0.588229 14 1 0 4.065379 -1.046259 0.617158 15 1 0 -2.868743 1.361416 -0.016470 16 1 0 0.250565 2.446899 -1.321195 17 1 0 1.822244 1.985647 -0.688994 18 1 0 2.773305 -1.246924 -1.315924 19 1 0 2.941941 0.383155 -0.684648 20 1 0 -3.552346 -0.600918 1.144852 21 1 0 -3.766096 -0.751178 -0.613899 22 1 0 -3.383898 -2.176612 0.360643 23 1 0 0.959667 -2.735562 -0.117606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1883512 0.8156762 0.5163451 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 717.3698612411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.845564219 A.U. after 13 cycles Convg = 0.4647D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032173875 RMS 0.004988440 Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00846 0.00904 0.01067 0.01370 0.01371 Eigenvalues --- 0.01374 0.01428 0.01582 0.01752 0.01891 Eigenvalues --- 0.02044 0.02136 0.02233 0.03492 0.06322 Eigenvalues --- 0.06402 0.07317 0.07329 0.07363 0.07488 Eigenvalues --- 0.11539 0.11757 0.13934 0.14059 0.15145 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16136 0.21953 0.21980 0.23185 0.24742 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25995 Eigenvalues --- 0.32888 0.33404 0.34424 0.34507 0.34605 Eigenvalues --- 0.34715 0.34748 0.34761 0.35420 0.35584 Eigenvalues --- 0.39542 0.40366 0.41840 0.41929 0.42073 Eigenvalues --- 0.42891 0.45210 0.51256 0.51332 0.52768 Eigenvalues --- 0.54501 0.69032 0.791541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.38344 -0.38344 Cosine: 0.974 > 0.970 Length: 1.026 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.06429442 RMS(Int)= 0.00417731 Iteration 2 RMS(Cart)= 0.00446316 RMS(Int)= 0.00020504 Iteration 3 RMS(Cart)= 0.00002553 RMS(Int)= 0.00020443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020443 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71424 -0.00166 0.00867 -0.01524 -0.00658 2.70767 R2 1.83713 -0.00240 -0.00599 0.00022 -0.00577 1.83136 R3 2.71357 -0.00085 0.00827 -0.01219 -0.00392 2.70965 R4 1.83738 -0.00206 -0.00566 0.00076 -0.00490 1.83248 R5 2.49488 0.03217 0.03976 0.01549 0.05525 2.55014 R6 1.78840 0.02078 0.04688 -0.01075 0.03613 1.82453 R7 2.53530 -0.00336 -0.00846 0.00034 -0.00808 2.52723 R8 2.52073 -0.00227 -0.00946 0.00439 -0.00504 2.51569 R9 2.83269 0.00506 0.00357 0.01629 0.01985 2.85254 R10 2.08047 0.00101 0.00627 -0.00363 0.00264 2.08311 R11 2.06911 0.00092 0.00701 -0.00491 0.00210 2.07121 R12 2.83319 0.00523 0.00685 0.01266 0.01951 2.85271 R13 2.07992 0.00143 0.00558 -0.00116 0.00442 2.08434 R14 2.07048 0.00080 0.00794 -0.00648 0.00146 2.07194 R15 2.82767 0.00680 0.01348 0.01002 0.02350 2.85117 R16 2.07525 0.00127 0.00514 -0.00126 0.00389 2.07914 R17 2.07563 0.00135 0.00536 -0.00123 0.00413 2.07976 R18 2.06162 0.00006 -0.00172 0.00231 0.00059 2.06221 R19 2.67502 -0.00601 0.00005 -0.01901 -0.01895 2.65607 R20 2.66411 -0.00244 -0.01213 0.00627 -0.00589 2.65822 R21 2.65090 -0.00053 -0.01841 0.01992 0.00147 2.65237 R22 2.65871 -0.00344 -0.00535 -0.00445 -0.00981 2.64890 R23 2.02502 0.01118 0.03429 -0.00439 0.02990 2.05491 A1 1.85666 0.00145 0.00798 -0.00084 0.00714 1.86380 A2 1.85646 0.00219 0.00824 0.00493 0.01318 1.86964 A3 2.04397 -0.02054 -0.03432 -0.11681 -0.15114 1.89284 A4 2.09840 -0.00729 -0.02359 -0.01003 -0.03349 2.06491 A5 1.91084 -0.00244 -0.00712 -0.00642 -0.01354 1.89729 A6 1.92068 0.00165 0.00526 0.00822 0.01315 1.93383 A7 1.89274 0.00470 0.02016 0.00949 0.02912 1.92186 A8 1.91226 -0.00071 -0.00255 -0.00700 -0.00961 1.90265 A9 1.97325 -0.00471 -0.01956 -0.01695 -0.03651 1.93674 A10 1.85314 0.00182 0.00548 0.01389 0.01846 1.87160 A11 1.89930 -0.00311 -0.01018 -0.00543 -0.01562 1.88368 A12 1.91814 0.00102 0.00508 -0.00229 0.00240 1.92054 A13 1.89849 0.00506 0.01985 0.01686 0.03643 1.93492 A14 1.90905 -0.00041 -0.00376 -0.00483 -0.00872 1.90033 A15 1.98485 -0.00341 -0.01291 -0.01277 -0.02557 1.95928 A16 1.85326 0.00110 0.00345 0.00895 0.01174 1.86500 A17 1.94395 0.00219 0.00842 0.00508 0.01346 1.95741 A18 1.94650 0.00233 0.00898 0.00516 0.01410 1.96060 A19 1.92325 -0.00369 -0.01293 -0.01057 -0.02336 1.89989 A20 1.88651 -0.00215 -0.00781 -0.00411 -0.01213 1.87438 A21 1.88037 0.00067 0.00157 0.00254 0.00424 1.88461 A22 1.88077 0.00058 0.00139 0.00187 0.00340 1.88416 A23 2.04362 0.00291 0.00454 0.01031 0.01479 2.05841 A24 2.10564 0.00446 0.01508 0.00215 0.01727 2.12291 A25 2.13393 -0.00737 -0.01962 -0.01247 -0.03215 2.10177 A26 2.12242 0.00190 0.01661 -0.01216 0.00426 2.12668 A27 2.07245 -0.00396 -0.01321 -0.00349 -0.01687 2.05557 A28 2.08831 0.00206 -0.00340 0.01551 0.01191 2.10022 A29 2.05678 0.00045 0.00392 -0.00343 0.00050 2.05727 A30 2.16126 0.00364 0.00000 0.01905 0.01906 2.18032 A31 2.06514 -0.00409 -0.00392 -0.01559 -0.01960 2.04554 A32 2.18962 -0.00119 -0.01380 0.01173 -0.00209 2.18753 A33 2.03140 0.00150 0.01148 -0.00789 0.00357 2.03498 A34 2.06215 -0.00031 0.00232 -0.00392 -0.00170 2.06045 A35 2.14671 0.00517 0.01351 0.01180 0.02532 2.17203 A36 2.02204 -0.00047 -0.00494 0.00893 0.00395 2.02599 A37 2.11443 -0.00470 -0.00857 -0.02077 -0.02938 2.08505 D1 3.09956 -0.00033 -0.00186 0.04222 0.04018 3.13974 D2 -1.08088 -0.00172 -0.00617 0.03466 0.02788 -1.05300 D3 0.93923 0.00401 0.01350 0.06114 0.07542 1.01465 D4 -3.07263 -0.00019 -0.00109 -0.04120 -0.04210 -3.11472 D5 1.12049 0.00160 0.00668 -0.03061 -0.02351 1.09698 D6 -0.90162 -0.00315 -0.01047 -0.04963 -0.06072 -0.96234 D7 0.00653 0.00046 0.00150 0.01809 0.01942 0.02596 D8 -3.13997 -0.00029 -0.00053 -0.01584 -0.01620 3.12701 D9 3.14146 -0.00043 -0.00118 -0.02044 -0.02201 3.11946 D10 0.00068 -0.00020 -0.00053 -0.00745 -0.00801 -0.00732 D11 0.00443 0.00021 0.00068 0.00802 0.00864 0.01306 D12 -3.14143 -0.00008 -0.00032 -0.00347 -0.00395 3.13781 D13 1.12205 0.00083 0.00037 0.14254 0.14284 1.26489 D14 -2.01671 0.00064 -0.00016 0.12908 0.12874 -1.88796 D15 -0.98582 0.00077 0.00001 0.14080 0.14095 -0.84487 D16 2.15861 0.00058 -0.00052 0.12734 0.12685 2.28546 D17 -3.04889 0.00194 0.00774 0.13876 0.14659 -2.90230 D18 0.09554 0.00175 0.00721 0.12530 0.13249 0.22803 D19 2.02628 0.00082 0.00383 -0.00625 -0.00243 2.02385 D20 -1.10949 0.00107 0.00450 0.01083 0.01534 -1.09416 D21 -2.16120 -0.00006 0.00141 -0.01521 -0.01380 -2.17500 D22 0.98622 0.00019 0.00209 0.00187 0.00396 0.99018 D23 -0.09279 -0.00113 -0.00546 -0.01538 -0.02084 -0.11364 D24 3.05462 -0.00088 -0.00478 0.00170 -0.00308 3.05154 D25 2.08819 -0.00009 -0.00062 0.00525 0.00445 2.09264 D26 -1.05423 -0.00031 -0.00130 -0.00796 -0.00935 -1.06358 D27 -2.08568 0.00030 0.00115 0.00709 0.00833 -2.07735 D28 1.05508 0.00008 0.00046 -0.00612 -0.00547 1.04961 D29 0.00233 0.00009 0.00032 0.00576 0.00604 0.00836 D30 -3.14009 -0.00013 -0.00036 -0.00745 -0.00776 3.13533 D31 3.13041 -0.00082 -0.00220 -0.04075 -0.04317 3.08724 D32 -0.00623 -0.00004 -0.00016 -0.00647 -0.00657 -0.01280 D33 -0.01033 -0.00059 -0.00150 -0.02708 -0.02885 -0.03918 D34 3.13622 0.00019 0.00054 0.00720 0.00775 -3.13921 D35 0.01410 0.00081 0.00214 0.04001 0.04209 0.05619 D36 -3.13016 0.00100 0.00265 0.05277 0.05514 -3.07502 D37 -3.13231 0.00007 0.00014 0.00669 0.00701 -3.12530 D38 0.00661 0.00025 0.00065 0.01945 0.02006 0.02668 D39 0.00124 0.00018 0.00064 0.01214 0.01273 0.01397 D40 3.13692 -0.00007 -0.00003 -0.00523 -0.00526 3.13166 D41 -3.13751 -0.00001 0.00009 -0.00141 -0.00131 -3.13882 D42 -0.00183 -0.00026 -0.00058 -0.01877 -0.01930 -0.02112 D43 3.13241 -0.00021 -0.00080 -0.01024 -0.01098 3.12143 D44 -0.00469 0.00009 0.00024 0.00176 0.00191 -0.00278 D45 -0.00380 0.00002 -0.00013 0.00548 0.00544 0.00164 D46 -3.14091 0.00032 0.00091 0.01748 0.01833 -3.12258 Item Value Threshold Converged? Maximum Force 0.032174 0.002500 NO RMS Force 0.004988 0.001667 NO Maximum Displacement 0.280755 0.010000 NO RMS Displacement 0.064923 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.495887 0.000000 3 O 3.022054 5.753210 0.000000 4 N 4.950803 4.154341 3.628249 0.000000 5 C 1.432835 4.077627 2.745757 4.325490 0.000000 6 C 3.963347 1.433885 4.944543 3.742017 3.140887 7 C 5.389443 6.292488 2.886199 2.440414 5.025822 8 C 4.321177 4.840436 2.407984 1.337351 3.801871 9 C 3.044848 4.598185 1.349474 2.394946 2.498543 10 C 2.391439 3.488901 2.359876 2.818420 1.509499 11 C 3.439116 2.380632 3.622899 2.418303 2.583490 12 C 4.577104 2.917500 4.054372 1.331247 3.832921 13 H 0.969113 5.125942 3.694597 5.884556 1.947900 14 H 5.074620 0.969704 6.593688 5.079183 4.663991 15 H 3.905556 6.450941 0.965500 3.743699 3.706692 16 H 2.095219 5.073955 2.529766 4.774397 1.102334 17 H 2.081936 3.716820 3.807677 4.868575 1.096036 18 H 4.929504 2.087213 5.582580 4.010150 3.922715 19 H 3.541516 2.092351 5.026896 4.580449 2.719326 20 H 5.318857 6.688850 2.925869 3.184040 5.245461 21 H 5.739378 6.994926 2.890629 3.181197 5.248980 22 H 6.296853 6.569715 3.951437 2.492492 5.895748 23 H 5.469367 2.775235 5.141326 2.056096 4.729587 6 7 8 9 10 6 C 0.000000 7 C 5.766600 0.000000 8 C 4.259886 1.508774 0.000000 9 C 3.832459 2.529742 1.405532 0.000000 10 C 2.588396 3.823614 2.439523 1.406670 0.000000 11 C 1.509587 4.267095 2.758516 2.398693 1.403573 12 C 2.477578 3.665072 2.291155 2.706004 2.405317 13 H 4.569802 6.255964 5.230946 3.903694 3.222481 14 H 1.953225 7.246428 5.782572 5.481651 4.285656 15 H 5.700569 2.340672 2.412976 1.891566 3.163244 16 H 3.989426 5.091688 4.057231 2.700719 2.139617 17 H 2.713156 5.921776 4.589039 3.408324 2.159611 18 H 1.102985 6.160998 4.694651 4.436568 3.306241 19 H 1.096422 6.354706 4.857919 4.131367 2.742520 20 H 6.290931 1.100232 2.176861 2.872730 4.200883 21 H 6.281972 1.100562 2.179364 2.870448 4.199238 22 H 6.162854 1.091275 2.128737 3.414676 4.568162 23 H 2.643367 4.496442 3.257451 3.793056 3.393926 11 12 13 14 15 11 C 0.000000 12 C 1.401739 0.000000 13 H 4.245278 5.463076 0.000000 14 H 3.217597 3.805900 5.577430 0.000000 15 H 4.288720 4.452272 4.573761 7.334408 0.000000 16 H 3.335115 4.464283 2.324629 5.644952 3.456698 17 H 2.719443 4.104104 2.297510 4.107006 4.762724 18 H 2.138471 2.728638 5.498960 2.335594 6.286957 19 H 2.175982 3.413082 3.949376 2.296633 5.887915 20 H 4.802793 4.332932 6.160659 7.653238 2.254316 21 H 4.791544 4.321217 6.521377 7.921813 2.203474 22 H 4.725194 3.822403 7.198976 7.518474 3.430667 23 H 2.155662 1.087413 6.327520 3.542477 5.514777 16 17 18 19 20 16 H 0.000000 17 H 1.769854 0.000000 18 H 4.597164 3.426166 0.000000 19 H 3.545560 1.971286 1.766377 0.000000 20 H 5.341425 6.225612 6.831674 6.810951 0.000000 21 H 5.082110 6.158709 6.592781 6.778474 1.773617 22 H 6.037888 6.713821 6.449654 6.887972 1.772749 23 H 5.412532 4.825815 2.612192 3.717093 5.190194 21 22 23 21 H 0.000000 22 H 1.772732 0.000000 23 H 5.179652 4.439057 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.685237 2.656432 0.788605 2 8 0 3.067860 -1.155505 0.716140 3 8 0 -1.943615 1.524064 -0.180773 4 7 0 -0.956305 -1.958392 0.068051 5 6 0 0.748188 1.980115 -0.473001 6 6 0 2.496903 -0.628890 -0.489145 7 6 0 -3.206745 -1.033695 0.257993 8 6 0 -1.719972 -0.860521 0.068478 9 6 0 -1.170683 0.419614 -0.118758 10 6 0 0.215412 0.578631 -0.298129 11 6 0 0.998191 -0.586291 -0.313362 12 6 0 0.353311 -1.816425 -0.124225 13 1 0 1.034062 3.549166 0.645332 14 1 0 4.030593 -1.154713 0.600074 15 1 0 -2.863762 1.260620 -0.053822 16 1 0 0.140057 2.503822 -1.228678 17 1 0 1.780460 1.964195 -0.841043 18 1 0 2.737840 -1.287341 -1.340596 19 1 0 2.916030 0.357298 -0.721325 20 1 0 -3.575265 -0.506970 1.150889 21 1 0 -3.783928 -0.664638 -0.603340 22 1 0 -3.425465 -2.095927 0.379257 23 1 0 0.940017 -2.731924 -0.113990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1935941 0.8120773 0.5177563 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.8069095711 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.851132208 A.U. after 13 cycles Convg = 0.6407D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014586736 RMS 0.001672972 Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00764 0.00904 0.01067 0.01338 0.01372 Eigenvalues --- 0.01375 0.01429 0.01595 0.01773 0.01901 Eigenvalues --- 0.02052 0.02164 0.02242 0.03492 0.06505 Eigenvalues --- 0.06563 0.07189 0.07527 0.07547 0.07571 Eigenvalues --- 0.11263 0.11312 0.13848 0.13956 0.15887 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16125 Eigenvalues --- 0.17269 0.21924 0.22053 0.23258 0.24783 Eigenvalues --- 0.24984 0.24997 0.24998 0.25677 0.25880 Eigenvalues --- 0.32752 0.33309 0.34418 0.34496 0.34555 Eigenvalues --- 0.34682 0.34717 0.34793 0.35422 0.35577 Eigenvalues --- 0.39477 0.40507 0.41431 0.41847 0.41937 Eigenvalues --- 0.43082 0.45249 0.51277 0.51361 0.52965 Eigenvalues --- 0.54508 0.62501 0.795791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.93179 0.18265 -0.11443 Cosine: 0.914 > 0.840 Length: 0.931 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03211304 RMS(Int)= 0.00101102 Iteration 2 RMS(Cart)= 0.00099917 RMS(Int)= 0.00007563 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00007562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007562 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70767 -0.00238 0.00310 -0.00957 -0.00646 2.70120 R2 1.83136 0.00078 -0.00144 0.00217 0.00073 1.83209 R3 2.70965 -0.00255 0.00280 -0.00925 -0.00645 2.70320 R4 1.83248 0.00057 -0.00140 0.00186 0.00046 1.83294 R5 2.55014 0.01459 0.00842 0.01628 0.02470 2.57483 R6 1.82453 0.00366 0.01190 -0.00294 0.00896 1.83349 R7 2.52723 0.00125 -0.00204 0.00333 0.00131 2.52853 R8 2.51569 0.00125 -0.00256 0.00422 0.00166 2.51736 R9 2.85254 -0.00036 -0.00026 0.00193 0.00167 2.85421 R10 2.08311 -0.00135 0.00174 -0.00520 -0.00346 2.07965 R11 2.07121 0.00079 0.00201 0.00015 0.00216 2.07336 R12 2.85271 0.00073 0.00077 0.00379 0.00456 2.85727 R13 2.08434 -0.00027 0.00141 -0.00170 -0.00029 2.08405 R14 2.07194 0.00024 0.00233 -0.00175 0.00059 2.07253 R15 2.85117 0.00118 0.00253 0.00353 0.00606 2.85723 R16 2.07914 -0.00022 0.00131 -0.00153 -0.00022 2.07892 R17 2.07976 -0.00010 0.00136 -0.00121 0.00015 2.07991 R18 2.06221 0.00021 -0.00057 0.00127 0.00071 2.06292 R19 2.65607 0.00042 0.00131 -0.00309 -0.00176 2.65431 R20 2.65822 0.00021 -0.00332 0.00313 -0.00019 2.65803 R21 2.65237 -0.00104 -0.00574 0.00393 -0.00183 2.65054 R22 2.64890 0.00007 -0.00097 -0.00013 -0.00112 2.64779 R23 2.05491 0.00046 0.00847 -0.00410 0.00437 2.05929 A1 1.86380 0.00077 0.00196 0.00293 0.00489 1.86869 A2 1.86964 0.00039 0.00163 0.00189 0.00351 1.87315 A3 1.89284 0.00389 -0.00021 0.00396 0.00375 1.89659 A4 2.06491 0.00002 -0.00495 0.00212 -0.00279 2.06212 A5 1.89729 -0.00173 -0.00126 -0.00817 -0.00944 1.88786 A6 1.93383 0.00054 0.00071 0.00096 0.00150 1.93533 A7 1.92186 0.00159 0.00419 0.01071 0.01475 1.93661 A8 1.90265 -0.00039 -0.00013 -0.00764 -0.00782 1.89483 A9 1.93674 -0.00024 -0.00351 -0.00160 -0.00508 1.93166 A10 1.87160 0.00026 0.00042 0.00577 0.00587 1.87747 A11 1.88368 0.00040 -0.00206 0.00178 -0.00028 1.88340 A12 1.92054 0.00036 0.00139 0.00396 0.00524 1.92578 A13 1.93492 0.00013 0.00360 -0.00038 0.00311 1.93802 A14 1.90033 -0.00029 -0.00056 -0.00085 -0.00144 1.89889 A15 1.95928 -0.00102 -0.00221 -0.00879 -0.01098 1.94831 A16 1.86500 0.00043 0.00026 0.00443 0.00446 1.86947 A17 1.95741 0.00006 0.00166 0.00074 0.00239 1.95980 A18 1.96060 -0.00010 0.00179 -0.00075 0.00102 1.96162 A19 1.89989 0.00018 -0.00237 0.00000 -0.00233 1.89756 A20 1.87438 0.00039 -0.00157 0.00460 0.00296 1.87734 A21 1.88461 -0.00023 0.00019 -0.00156 -0.00133 1.88328 A22 1.88416 -0.00033 0.00019 -0.00322 -0.00298 1.88118 A23 2.05841 -0.00138 0.00038 -0.00370 -0.00337 2.05504 A24 2.12291 -0.00050 0.00344 -0.00322 0.00023 2.12313 A25 2.10177 0.00188 -0.00382 0.00711 0.00323 2.10501 A26 2.12668 0.00053 0.00480 -0.00250 0.00218 2.12886 A27 2.05557 -0.00046 -0.00290 -0.00016 -0.00318 2.05239 A28 2.10022 -0.00005 -0.00185 0.00361 0.00165 2.10187 A29 2.05727 -0.00016 0.00117 -0.00153 -0.00048 2.05679 A30 2.18032 -0.00049 -0.00130 0.00251 0.00108 2.18141 A31 2.04554 0.00066 0.00014 -0.00069 -0.00073 2.04481 A32 2.18753 -0.00174 -0.00409 -0.00188 -0.00595 2.18158 A33 2.03498 0.00160 0.00328 0.00283 0.00613 2.04110 A34 2.06045 0.00014 0.00083 -0.00087 -0.00009 2.06036 A35 2.17203 -0.00027 0.00241 -0.00039 0.00200 2.17403 A36 2.02599 0.00041 -0.00178 0.00461 0.00284 2.02883 A37 2.08505 -0.00014 -0.00062 -0.00421 -0.00483 2.08022 D1 3.13974 0.00094 -0.00331 0.05708 0.05368 -3.08976 D2 -1.05300 -0.00031 -0.00379 0.04310 0.03911 -1.01389 D3 1.01465 0.00135 -0.00101 0.05759 0.05687 1.07151 D4 -3.11472 -0.00006 0.00254 -0.02999 -0.02739 3.14107 D5 1.09698 -0.00016 0.00365 -0.03228 -0.02848 1.06850 D6 -0.96234 -0.00098 0.00093 -0.03999 -0.03927 -1.00161 D7 0.02596 -0.00022 -0.00086 -0.00932 -0.01014 0.01582 D8 3.12701 0.00054 0.00094 0.01767 0.01857 -3.13761 D9 3.11946 0.00054 0.00114 0.02270 0.02376 -3.13996 D10 -0.00732 0.00025 0.00039 0.00784 0.00825 0.00093 D11 0.01306 -0.00015 -0.00038 -0.00496 -0.00535 0.00771 D12 3.13781 -0.00009 0.00017 -0.00438 -0.00424 3.13357 D13 1.26489 -0.00014 -0.00963 0.06412 0.05447 1.31937 D14 -1.88796 0.00037 -0.00883 0.09582 0.08699 -1.80098 D15 -0.84487 0.00048 -0.00961 0.07247 0.06286 -0.78200 D16 2.28546 0.00099 -0.00881 0.10418 0.09537 2.38084 D17 -2.90230 0.00055 -0.00763 0.07107 0.06344 -2.83886 D18 0.22803 0.00105 -0.00683 0.10277 0.09595 0.32398 D19 2.02385 -0.00015 0.00134 0.00130 0.00265 2.02650 D20 -1.09416 -0.00025 0.00033 -0.00274 -0.00239 -1.09655 D21 -2.17500 0.00035 0.00137 0.00660 0.00796 -2.16704 D22 0.99018 0.00025 0.00037 0.00255 0.00291 0.99309 D23 -0.11364 0.00007 -0.00025 0.00621 0.00595 -0.10768 D24 3.05154 -0.00003 -0.00126 0.00216 0.00091 3.05245 D25 2.09264 -0.00030 -0.00049 -0.00663 -0.00717 2.08546 D26 -1.06358 -0.00003 0.00024 0.00794 0.00814 -1.05544 D27 -2.07735 0.00018 -0.00022 -0.00066 -0.00084 -2.07819 D28 1.04961 0.00045 0.00051 0.01392 0.01448 1.06409 D29 0.00836 -0.00017 -0.00031 -0.00515 -0.00546 0.00290 D30 3.13533 0.00009 0.00042 0.00943 0.00985 -3.13801 D31 3.08724 0.00080 0.00227 0.03394 0.03616 3.12339 D32 -0.01280 0.00003 0.00040 0.00637 0.00676 -0.00603 D33 -0.03918 0.00052 0.00151 0.01881 0.02026 -0.01892 D34 -3.13921 -0.00025 -0.00036 -0.00876 -0.00913 3.13484 D35 0.05619 -0.00067 -0.00222 -0.02001 -0.02233 0.03387 D36 -3.07502 -0.00113 -0.00295 -0.04926 -0.05227 -3.12729 D37 -3.12530 0.00009 -0.00043 0.00640 0.00593 -3.11937 D38 0.02668 -0.00037 -0.00117 -0.02285 -0.02402 0.00266 D39 0.01397 -0.00016 -0.00067 -0.01049 -0.01122 0.00275 D40 3.13166 -0.00004 0.00035 -0.00634 -0.00605 3.12562 D41 -3.13882 0.00033 0.00012 0.02102 0.02109 -3.11773 D42 -0.02112 0.00045 0.00114 0.02516 0.02626 0.00514 D43 3.12143 -0.00015 0.00051 -0.00836 -0.00791 3.11352 D44 -0.00278 -0.00022 -0.00006 -0.00904 -0.00913 -0.01191 D45 0.00164 -0.00021 -0.00041 -0.01208 -0.01250 -0.01086 D46 -3.12258 -0.00028 -0.00097 -0.01276 -0.01372 -3.13630 Item Value Threshold Converged? Maximum Force 0.014587 0.002500 NO RMS Force 0.001673 0.001667 NO Maximum Displacement 0.172680 0.010000 NO RMS Displacement 0.032303 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.392650 0.000000 3 O 3.055950 5.742158 0.000000 4 N 4.936384 4.159690 3.642070 0.000000 5 C 1.429416 4.067859 2.746489 4.327737 0.000000 6 C 3.880907 1.430474 4.951930 3.748791 3.135751 7 C 5.411354 6.286195 2.899721 2.441335 5.030290 8 C 4.327535 4.837293 2.419989 1.338043 3.802139 9 C 3.062490 4.589393 1.362543 2.394878 2.498861 10 C 2.381325 3.485242 2.368628 2.819989 1.510383 11 C 3.390621 2.379652 3.633256 2.419825 2.584158 12 C 4.537795 2.924369 4.066014 1.332128 3.832829 13 H 0.969498 5.066901 3.686788 5.871741 1.948498 14 H 4.981524 0.969949 6.591812 5.080114 4.667401 15 H 3.942834 6.444426 0.970243 3.764233 3.712291 16 H 2.091887 5.087949 2.483969 4.768693 1.100505 17 H 2.090227 3.750332 3.799781 4.868733 1.097177 18 H 4.853835 2.087853 5.601982 4.020190 3.915776 19 H 3.441426 2.091795 5.017424 4.578275 2.698836 20 H 5.343023 6.668647 2.926781 3.184121 5.246523 21 H 5.783809 7.000967 2.921289 3.183222 5.264736 22 H 6.306963 6.561580 3.965087 2.489841 5.897964 23 H 5.419301 2.785840 5.155447 2.060550 4.729058 6 7 8 9 10 6 C 0.000000 7 C 5.772643 0.000000 8 C 4.262764 1.511982 0.000000 9 C 3.831230 2.534096 1.404601 0.000000 10 C 2.585722 3.828133 2.439782 1.406571 0.000000 11 C 1.512001 4.270261 2.758422 2.397248 1.402604 12 C 2.483836 3.666710 2.290590 2.703575 2.403917 13 H 4.529173 6.253380 5.223588 3.901855 3.216930 14 H 1.952783 7.241178 5.780322 5.478904 4.289325 15 H 5.715385 2.359632 2.432225 1.908960 3.177162 16 H 4.023912 5.065213 4.034096 2.670800 2.133268 17 H 2.725785 5.918047 4.583048 3.400679 2.157613 18 H 1.102829 6.177027 4.702731 4.439070 3.300879 19 H 1.096733 6.348880 4.848732 4.116557 2.726239 20 H 6.285877 1.100118 2.181297 2.877053 4.204049 21 H 6.301998 1.100639 2.182980 2.882120 4.211648 22 H 6.166508 1.091649 2.130115 3.416700 4.569831 23 H 2.647653 4.501858 3.260770 3.793034 3.392910 11 12 13 14 15 11 C 0.000000 12 C 1.401149 0.000000 13 H 4.222476 5.440975 0.000000 14 H 3.219134 3.807091 5.533597 0.000000 15 H 4.305370 4.470944 4.567169 7.335831 0.000000 16 H 3.353759 4.473021 2.311997 5.679284 3.417182 17 H 2.727365 4.107406 2.331634 4.155297 4.759693 18 H 2.139404 2.736315 5.462143 2.329314 6.317164 19 H 2.170592 3.412448 3.896099 2.312688 5.885761 20 H 4.799104 4.329078 6.153038 7.635136 2.252255 21 H 4.805728 4.329818 6.537727 7.930647 2.244002 22 H 4.724951 3.820732 7.190375 7.508292 3.450273 23 H 2.154057 1.089727 6.300835 3.540104 5.536884 16 17 18 19 20 16 H 0.000000 17 H 1.773117 0.000000 18 H 4.643137 3.413723 0.000000 19 H 3.574067 1.975135 1.769421 0.000000 20 H 5.299672 6.226450 6.836727 6.793449 0.000000 21 H 5.070504 6.155494 6.623631 6.787333 1.775512 22 H 6.015928 6.708931 6.464157 6.881399 1.772101 23 H 5.428585 4.830345 2.616281 3.718880 5.189245 21 22 23 21 H 0.000000 22 H 1.771173 0.000000 23 H 5.191465 4.441256 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.792474 2.596707 0.793247 2 8 0 3.039950 -1.176904 0.729326 3 8 0 -1.926317 1.568234 -0.149756 4 7 0 -0.991631 -1.946029 0.052700 5 6 0 0.769135 1.969743 -0.491121 6 6 0 2.486605 -0.653831 -0.481649 7 6 0 -3.226784 -0.988936 0.272202 8 6 0 -1.738146 -0.835597 0.056486 9 6 0 -1.169902 0.435084 -0.131586 10 6 0 0.216515 0.574074 -0.323863 11 6 0 0.984126 -0.599836 -0.321066 12 6 0 0.321212 -1.820108 -0.134785 13 1 0 1.104158 3.505136 0.660822 14 1 0 4.002856 -1.208283 0.616954 15 1 0 -2.853855 1.324838 -0.002096 16 1 0 0.119362 2.522943 -1.186014 17 1 0 1.773826 1.938467 -0.930910 18 1 0 2.729750 -1.314196 -1.330785 19 1 0 2.904412 0.333913 -0.711044 20 1 0 -3.575119 -0.457762 1.170409 21 1 0 -3.814503 -0.618604 -0.581524 22 1 0 -3.455066 -2.048840 0.399438 23 1 0 0.900178 -2.743253 -0.124392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029617 0.8094097 0.5193083 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.7331220382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.851958574 A.U. after 12 cycles Convg = 0.7410D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003850785 RMS 0.000586220 Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.42D-01 DXMaxT set to 7.25D-01 Eigenvalues --- 0.00444 0.00906 0.01068 0.01259 0.01372 Eigenvalues --- 0.01407 0.01429 0.01614 0.01794 0.01906 Eigenvalues --- 0.02054 0.02209 0.02545 0.03501 0.06585 Eigenvalues --- 0.06696 0.07181 0.07584 0.07591 0.07652 Eigenvalues --- 0.11243 0.11558 0.13829 0.14008 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16166 Eigenvalues --- 0.17033 0.22031 0.22221 0.23336 0.24610 Eigenvalues --- 0.24998 0.24999 0.25056 0.25242 0.26100 Eigenvalues --- 0.32835 0.33461 0.34426 0.34502 0.34582 Eigenvalues --- 0.34716 0.34738 0.35074 0.35408 0.35576 Eigenvalues --- 0.39390 0.40290 0.41604 0.41901 0.41944 Eigenvalues --- 0.43041 0.45390 0.51266 0.51353 0.52846 Eigenvalues --- 0.54524 0.64715 0.790391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.60394 -0.54224 -0.08180 0.02011 Cosine: 0.983 > 0.710 Length: 1.037 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06046466 RMS(Int)= 0.00432509 Iteration 2 RMS(Cart)= 0.00411437 RMS(Int)= 0.00003768 Iteration 3 RMS(Cart)= 0.00003131 RMS(Int)= 0.00002830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002830 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70120 -0.00092 -0.00477 -0.00215 -0.00692 2.69428 R2 1.83209 0.00056 0.00041 0.00124 0.00165 1.83373 R3 2.70320 -0.00135 -0.00458 -0.00383 -0.00841 2.69480 R4 1.83294 0.00027 0.00028 0.00039 0.00067 1.83361 R5 2.57483 0.00385 0.01618 0.00778 0.02396 2.59880 R6 1.83349 -0.00102 0.00512 0.00010 0.00522 1.83871 R7 2.52853 0.00092 0.00075 0.00210 0.00286 2.53139 R8 2.51736 0.00036 0.00120 0.00033 0.00153 2.51888 R9 2.85421 0.00008 0.00204 0.00042 0.00246 2.85667 R10 2.07965 -0.00071 -0.00226 -0.00243 -0.00469 2.07496 R11 2.07336 0.00032 0.00105 0.00172 0.00278 2.07614 R12 2.85727 -0.00018 0.00359 -0.00090 0.00269 2.85996 R13 2.08405 -0.00017 -0.00021 -0.00035 -0.00056 2.08349 R14 2.07253 0.00006 0.00002 0.00081 0.00083 2.07335 R15 2.85723 -0.00069 0.00439 -0.00291 0.00148 2.85871 R16 2.07892 -0.00029 -0.00017 -0.00091 -0.00108 2.07784 R17 2.07991 -0.00033 0.00005 -0.00114 -0.00108 2.07882 R18 2.06292 0.00004 0.00056 -0.00003 0.00053 2.06345 R19 2.65431 -0.00012 -0.00224 -0.00021 -0.00243 2.65188 R20 2.65803 -0.00043 0.00018 -0.00273 -0.00255 2.65549 R21 2.65054 -0.00024 -0.00002 -0.00228 -0.00231 2.64823 R22 2.64779 0.00030 -0.00099 0.00091 -0.00009 2.64770 R23 2.05929 -0.00102 0.00264 -0.00174 0.00089 2.06018 A1 1.86869 0.00040 0.00296 0.00414 0.00710 1.87579 A2 1.87315 -0.00005 0.00249 -0.00026 0.00223 1.87538 A3 1.89659 0.00159 -0.00521 0.01302 0.00780 1.90439 A4 2.06212 0.00058 -0.00248 0.00317 0.00065 2.06277 A5 1.88786 0.00005 -0.00615 0.00135 -0.00482 1.88304 A6 1.93533 0.00020 0.00143 0.00348 0.00483 1.94016 A7 1.93661 -0.00028 0.00962 -0.00378 0.00581 1.94242 A8 1.89483 -0.00008 -0.00518 0.00047 -0.00473 1.89011 A9 1.93166 0.00029 -0.00426 0.00202 -0.00223 1.92943 A10 1.87747 -0.00017 0.00439 -0.00340 0.00093 1.87840 A11 1.88340 0.00018 -0.00058 0.00053 -0.00006 1.88334 A12 1.92578 -0.00002 0.00304 0.00063 0.00367 1.92944 A13 1.93802 -0.00015 0.00306 -0.00120 0.00184 1.93986 A14 1.89889 0.00004 -0.00120 0.00124 0.00003 1.89892 A15 1.94831 -0.00009 -0.00751 -0.00123 -0.00876 1.93955 A16 1.86947 0.00004 0.00323 0.00009 0.00331 1.87278 A17 1.95980 -0.00042 0.00182 -0.00404 -0.00222 1.95757 A18 1.96162 -0.00025 0.00100 -0.00155 -0.00055 1.96107 A19 1.89756 0.00026 -0.00215 0.00165 -0.00050 1.89706 A20 1.87734 0.00041 0.00146 0.00334 0.00480 1.88214 A21 1.88328 -0.00001 -0.00063 -0.00063 -0.00126 1.88202 A22 1.88118 0.00005 -0.00167 0.00144 -0.00023 1.88095 A23 2.05504 -0.00066 -0.00137 -0.00365 -0.00504 2.05000 A24 2.12313 -0.00080 0.00039 -0.00377 -0.00340 2.11974 A25 2.10501 0.00146 0.00103 0.00743 0.00843 2.11344 A26 2.12886 -0.00044 0.00069 -0.00162 -0.00102 2.12784 A27 2.05239 -0.00003 -0.00225 -0.00070 -0.00304 2.04935 A28 2.10187 0.00047 0.00192 0.00205 0.00389 2.10576 A29 2.05679 0.00050 -0.00047 0.00390 0.00334 2.06012 A30 2.18141 -0.00070 0.00183 -0.00440 -0.00267 2.17874 A31 2.04481 0.00020 -0.00144 0.00060 -0.00095 2.04386 A32 2.18158 -0.00087 -0.00298 -0.00595 -0.00892 2.17266 A33 2.04110 0.00072 0.00330 0.00485 0.00816 2.04927 A34 2.06036 0.00015 -0.00028 0.00103 0.00071 2.06107 A35 2.17403 -0.00060 0.00204 -0.00302 -0.00101 2.17302 A36 2.02883 -0.00002 0.00222 -0.00199 0.00025 2.02908 A37 2.08022 0.00062 -0.00427 0.00503 0.00078 2.08100 D1 -3.08976 0.00062 0.03500 0.05943 0.09442 -2.99534 D2 -1.01389 0.00066 0.02567 0.06287 0.08850 -0.92539 D3 1.07151 0.00040 0.03827 0.05841 0.09674 1.16825 D4 3.14107 -0.00021 -0.01908 -0.02925 -0.04833 3.09274 D5 1.06850 -0.00036 -0.01901 -0.03143 -0.05043 1.01807 D6 -1.00161 -0.00030 -0.02690 -0.03119 -0.05809 -1.05971 D7 0.01582 0.00010 -0.00500 0.01047 0.00546 0.02128 D8 -3.13761 -0.00020 0.01024 -0.01571 -0.00547 3.14011 D9 -3.13996 -0.00012 0.01306 -0.01359 -0.00052 -3.14048 D10 0.00093 -0.00002 0.00452 -0.00152 0.00301 0.00394 D11 0.00771 -0.00008 -0.00274 -0.00528 -0.00801 -0.00030 D12 3.13357 -0.00005 -0.00279 -0.00364 -0.00644 3.12713 D13 1.31937 0.00069 0.04169 0.10322 0.14493 1.46429 D14 -1.80098 0.00067 0.06049 0.09694 0.15745 -1.64353 D15 -0.78200 0.00047 0.04666 0.09799 0.14462 -0.63738 D16 2.38084 0.00044 0.06545 0.09171 0.15715 2.53798 D17 -2.83886 0.00055 0.04694 0.10067 0.14761 -2.69125 D18 0.32398 0.00053 0.06574 0.09439 0.16014 0.48412 D19 2.02650 0.00001 0.00124 0.01497 0.01622 2.04272 D20 -1.09655 0.00005 -0.00074 0.01978 0.01905 -1.07750 D21 -2.16704 0.00012 0.00388 0.01672 0.02059 -2.14644 D22 0.99309 0.00015 0.00189 0.02154 0.02343 1.01652 D23 -0.10768 0.00014 0.00260 0.01688 0.01948 -0.08821 D24 3.05245 0.00017 0.00062 0.02170 0.02231 3.07476 D25 2.08546 -0.00001 -0.00403 0.00303 -0.00099 2.08447 D26 -1.05544 -0.00011 0.00441 -0.00890 -0.00450 -1.05994 D27 -2.07819 0.00003 -0.00005 0.00329 0.00324 -2.07495 D28 1.06409 -0.00007 0.00838 -0.00864 -0.00026 1.06383 D29 0.00290 0.00010 -0.00294 0.00522 0.00228 0.00518 D30 -3.13801 -0.00000 0.00549 -0.00671 -0.00123 -3.13923 D31 3.12339 -0.00018 0.01929 -0.01966 -0.00036 3.12304 D32 -0.00603 0.00013 0.00369 0.00728 0.01097 0.00494 D33 -0.01892 -0.00008 0.01054 -0.00725 0.00329 -0.01563 D34 3.13484 0.00023 -0.00507 0.01968 0.01462 -3.13373 D35 0.03387 0.00016 -0.01100 0.01390 0.00291 0.03677 D36 -3.12729 0.00017 -0.02831 0.01962 -0.00867 -3.13596 D37 -3.11937 -0.00014 0.00401 -0.01189 -0.00791 -3.12728 D38 0.00266 -0.00013 -0.01330 -0.00617 -0.01949 -0.01684 D39 0.00275 0.00010 -0.00602 0.01106 0.00503 0.00778 D40 3.12562 0.00007 -0.00397 0.00622 0.00225 3.12786 D41 -3.11773 0.00008 0.01265 0.00478 0.01740 -3.10032 D42 0.00514 0.00005 0.01470 -0.00005 0.01462 0.01976 D43 3.11352 0.00002 -0.00541 0.00152 -0.00391 3.10961 D44 -0.01191 -0.00001 -0.00541 -0.00010 -0.00552 -0.01743 D45 -0.01086 0.00006 -0.00721 0.00607 -0.00115 -0.01201 D46 -3.13630 0.00004 -0.00720 0.00445 -0.00276 -3.13905 Item Value Threshold Converged? Maximum Force 0.003851 0.002500 NO RMS Force 0.000586 0.001667 YES Maximum Displacement 0.315334 0.010000 NO RMS Displacement 0.060956 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.221913 0.000000 3 O 3.203454 5.744198 0.000000 4 N 4.939060 4.158473 3.652534 0.000000 5 C 1.425752 4.065306 2.751798 4.328683 0.000000 6 C 3.716822 1.426025 4.954006 3.755128 3.121718 7 C 5.513987 6.285211 2.914447 2.439576 5.038662 8 C 4.383520 4.835626 2.429218 1.339554 3.804566 9 C 3.136004 4.582231 1.375223 2.392781 2.501357 10 C 2.375321 3.483907 2.376071 2.819448 1.511686 11 C 3.309689 2.377228 3.641198 2.419849 2.582460 12 C 4.484760 2.921346 4.076638 1.332936 3.832458 13 H 0.970371 4.972877 3.751792 5.867421 1.950716 14 H 4.815653 0.970303 6.604406 5.070625 4.682310 15 H 4.099137 6.453181 0.973006 3.784324 3.720821 16 H 2.090168 5.115678 2.388917 4.758887 1.098023 17 H 2.092228 3.846548 3.769445 4.865806 1.098647 18 H 4.692525 2.086354 5.604893 4.037936 3.888883 19 H 3.232530 2.089536 5.001072 4.575952 2.666622 20 H 5.472103 6.667907 2.942265 3.180771 5.262111 21 H 5.904332 6.998760 2.936737 3.180123 5.270629 22 H 6.388025 6.557034 3.979500 2.485174 5.903098 23 H 5.339680 2.782941 5.166543 2.061807 4.728559 6 7 8 9 10 6 C 0.000000 7 C 5.776683 0.000000 8 C 4.266175 1.512763 0.000000 9 C 3.826293 2.539737 1.403313 0.000000 10 C 2.579908 3.832348 2.440204 1.405222 0.000000 11 C 1.513427 4.272024 2.759502 2.394357 1.401381 12 C 2.491217 3.667098 2.293027 2.701505 2.403338 13 H 4.437666 6.302989 5.244835 3.930659 3.212469 14 H 1.950632 7.238346 5.777697 5.478542 4.297207 15 H 5.725683 2.384115 2.450952 1.927247 3.189772 16 H 4.073417 5.014989 3.997479 2.623266 2.129073 17 H 2.767545 5.898606 4.568348 3.381806 2.158263 18 H 1.102535 6.188987 4.714118 4.436631 3.289903 19 H 1.097172 6.340664 4.839689 4.097730 2.707241 20 H 6.288861 1.099545 2.179978 2.884199 4.212888 21 H 6.305205 1.100067 2.182843 2.888944 4.213369 22 H 6.168366 1.091930 2.130636 3.419735 4.570830 23 H 2.659464 4.501350 3.263613 3.791406 3.392852 11 12 13 14 15 11 C 0.000000 12 C 1.401101 0.000000 13 H 4.180793 5.410022 0.000000 14 H 3.218124 3.794670 5.454355 0.000000 15 H 4.320421 4.490405 4.638471 7.352769 0.000000 16 H 3.382785 4.489859 2.287385 5.736665 3.326845 17 H 2.750382 4.119702 2.374883 4.273215 4.730828 18 H 2.140451 2.754846 5.365405 2.312165 6.331544 19 H 2.165941 3.414283 3.771651 2.332663 5.876621 20 H 4.802050 4.328242 6.217090 7.636088 2.272945 21 H 4.806259 4.329422 6.600404 7.927134 2.270031 22 H 4.722876 3.817048 7.228313 7.497035 3.475096 23 H 2.154887 1.090201 6.255809 3.518711 5.557097 16 17 18 19 20 16 H 0.000000 17 H 1.772904 0.000000 18 H 4.704516 3.395584 0.000000 19 H 3.622657 2.020636 1.771696 0.000000 20 H 5.228339 6.230977 6.847106 6.781957 0.000000 21 H 5.027977 6.107335 6.632625 6.779974 1.777702 22 H 5.973666 6.689949 6.476363 6.872772 1.771052 23 H 5.457983 4.851110 2.645763 3.729249 5.186266 21 22 23 21 H 0.000000 22 H 1.770785 0.000000 23 H 5.190726 4.436011 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.048585 2.489674 0.799130 2 8 0 2.987546 -1.259677 0.713396 3 8 0 -1.898089 1.641687 -0.128313 4 7 0 -1.065246 -1.910318 0.046733 5 6 0 0.810768 1.952234 -0.499858 6 6 0 2.450811 -0.703922 -0.485187 7 6 0 -3.272019 -0.896289 0.277885 8 6 0 -1.779570 -0.777211 0.061394 9 6 0 -1.171224 0.474279 -0.120195 10 6 0 0.214708 0.573449 -0.329976 11 6 0 0.947939 -0.620802 -0.327303 12 6 0 0.251365 -1.822220 -0.141661 13 1 0 1.303506 3.419303 0.687664 14 1 0 3.945333 -1.351528 0.588114 15 1 0 -2.836089 1.434049 0.025899 16 1 0 0.096281 2.570033 -1.059757 17 1 0 1.738203 1.901786 -1.086667 18 1 0 2.682220 -1.349404 -1.348545 19 1 0 2.882039 0.283680 -0.691268 20 1 0 -3.603545 -0.365991 1.182249 21 1 0 -3.850694 -0.506426 -0.572579 22 1 0 -3.525206 -1.951713 0.397411 23 1 0 0.803658 -2.762141 -0.133950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210859 0.8020589 0.5196051 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.5240871292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.852544115 A.U. after 13 cycles Convg = 0.3768D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004845119 RMS 0.000763125 Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 4.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00217 0.00924 0.01068 0.01261 0.01372 Eigenvalues --- 0.01407 0.01431 0.01617 0.01794 0.01906 Eigenvalues --- 0.02055 0.02211 0.02652 0.03504 0.06608 Eigenvalues --- 0.06746 0.07201 0.07609 0.07614 0.07679 Eigenvalues --- 0.11202 0.11572 0.13827 0.14009 0.15965 Eigenvalues --- 0.15996 0.16000 0.16000 0.16068 0.16148 Eigenvalues --- 0.17258 0.22049 0.22281 0.23301 0.24174 Eigenvalues --- 0.24955 0.24996 0.25031 0.26046 0.26173 Eigenvalues --- 0.32974 0.33505 0.34427 0.34495 0.34583 Eigenvalues --- 0.34716 0.34759 0.35070 0.35408 0.35582 Eigenvalues --- 0.39559 0.40405 0.41834 0.41939 0.42763 Eigenvalues --- 0.43312 0.45295 0.51293 0.51382 0.52872 Eigenvalues --- 0.54524 0.77250 0.786581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.42886 -0.28811 -0.08318 -0.10486 0.04728 Cosine: 0.980 > 0.670 Length: 1.033 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07124711 RMS(Int)= 0.00490289 Iteration 2 RMS(Cart)= 0.00483898 RMS(Int)= 0.00003645 Iteration 3 RMS(Cart)= 0.00003303 RMS(Int)= 0.00002303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69428 0.00111 -0.00535 0.00375 -0.00160 2.69268 R2 1.83373 -0.00028 0.00124 -0.00084 0.00039 1.83413 R3 2.69480 0.00081 -0.00579 0.00226 -0.00353 2.69127 R4 1.83361 -0.00018 0.00079 -0.00077 0.00001 1.83362 R5 2.59880 -0.00485 0.01190 -0.00077 0.01113 2.60993 R6 1.83871 -0.00381 -0.00036 -0.00129 -0.00165 1.83707 R7 2.53139 0.00016 0.00202 0.00044 0.00246 2.53385 R8 2.51888 -0.00016 0.00180 -0.00089 0.00091 2.51979 R9 2.85667 -0.00011 0.00198 -0.00107 0.00092 2.85759 R10 2.07496 -0.00024 -0.00314 -0.00136 -0.00450 2.07046 R11 2.07614 0.00016 0.00073 0.00232 0.00305 2.07919 R12 2.85996 -0.00065 0.00205 -0.00225 -0.00019 2.85977 R13 2.08349 0.00015 -0.00073 0.00102 0.00028 2.08377 R14 2.07335 -0.00007 -0.00048 0.00109 0.00061 2.07396 R15 2.85871 -0.00126 0.00113 -0.00376 -0.00262 2.85608 R16 2.07784 -0.00000 -0.00092 0.00032 -0.00061 2.07723 R17 2.07882 -0.00013 -0.00088 -0.00013 -0.00101 2.07781 R18 2.06345 -0.00015 0.00058 -0.00078 -0.00020 2.06325 R19 2.65188 -0.00022 -0.00239 0.00036 -0.00202 2.64986 R20 2.65549 -0.00016 0.00008 -0.00232 -0.00224 2.65324 R21 2.64823 0.00016 0.00117 -0.00311 -0.00195 2.64628 R22 2.64770 -0.00011 -0.00008 -0.00053 -0.00062 2.64708 R23 2.06018 -0.00138 -0.00162 -0.00089 -0.00251 2.05767 A1 1.87579 -0.00045 0.00314 -0.00130 0.00184 1.87763 A2 1.87538 -0.00020 0.00117 -0.00035 0.00082 1.87620 A3 1.90439 -0.00119 -0.00048 -0.00266 -0.00314 1.90125 A4 2.06277 0.00058 0.00095 0.00181 0.00271 2.06548 A5 1.88304 0.00083 -0.00327 0.00368 0.00039 1.88343 A6 1.94016 -0.00018 0.00237 0.00302 0.00538 1.94555 A7 1.94242 -0.00068 0.00369 -0.00423 -0.00051 1.94191 A8 1.89011 0.00042 -0.00336 0.00646 0.00310 1.89321 A9 1.92943 -0.00018 -0.00130 -0.00511 -0.00641 1.92302 A10 1.87840 -0.00019 0.00159 -0.00361 -0.00195 1.87646 A11 1.88334 0.00015 0.00033 0.00054 0.00086 1.88420 A12 1.92944 -0.00032 0.00180 -0.00208 -0.00025 1.92920 A13 1.93986 -0.00021 0.00081 -0.00009 0.00073 1.94059 A14 1.89892 0.00026 -0.00022 0.00242 0.00221 1.90113 A15 1.93955 0.00023 -0.00514 -0.00023 -0.00539 1.93416 A16 1.87278 -0.00011 0.00229 -0.00053 0.00182 1.87460 A17 1.95757 -0.00003 -0.00091 -0.00007 -0.00097 1.95660 A18 1.96107 -0.00026 -0.00042 -0.00204 -0.00245 1.95861 A19 1.89706 0.00003 -0.00025 0.00007 -0.00020 1.89687 A20 1.88214 -0.00004 0.00277 -0.00131 0.00147 1.88361 A21 1.88202 0.00010 -0.00068 0.00116 0.00047 1.88248 A22 1.88095 0.00023 -0.00050 0.00242 0.00190 1.88285 A23 2.05000 0.00043 -0.00236 0.00073 -0.00163 2.04838 A24 2.11974 -0.00040 -0.00234 -0.00153 -0.00391 2.11583 A25 2.11344 -0.00002 0.00471 0.00082 0.00553 2.11897 A26 2.12784 -0.00099 -0.00199 -0.00271 -0.00471 2.12313 A27 2.04935 0.00086 -0.00105 0.00320 0.00214 2.05149 A28 2.10576 0.00013 0.00302 -0.00025 0.00272 2.10848 A29 2.06012 0.00200 0.00089 0.01244 0.01330 2.07343 A30 2.17874 -0.00202 0.00011 -0.01328 -0.01321 2.16554 A31 2.04386 0.00002 -0.00114 0.00084 -0.00038 2.04347 A32 2.17266 -0.00053 -0.00303 -0.00743 -0.01044 2.16221 A33 2.04927 0.00041 0.00311 0.00614 0.00928 2.05854 A34 2.06107 0.00012 -0.00010 0.00132 0.00118 2.06225 A35 2.17302 -0.00045 -0.00041 -0.00233 -0.00277 2.17025 A36 2.02908 -0.00010 0.00136 -0.00218 -0.00080 2.02828 A37 2.08100 0.00055 -0.00095 0.00448 0.00355 2.08455 D1 -2.99534 -0.00006 0.05060 0.04031 0.09093 -2.90441 D2 -0.92539 0.00086 0.04585 0.05221 0.09809 -0.82729 D3 1.16825 0.00004 0.05212 0.04684 0.09891 1.26716 D4 3.09274 -0.00011 -0.02687 -0.01901 -0.04590 3.04684 D5 1.01807 -0.00033 -0.02784 -0.02108 -0.04896 0.96911 D6 -1.05971 0.00015 -0.03261 -0.01901 -0.05156 -1.11126 D7 0.02128 -0.00006 0.00184 -0.00539 -0.00355 0.01774 D8 3.14011 0.00004 -0.00060 0.00662 0.00602 -3.13705 D9 -3.14048 0.00004 0.00201 0.00744 0.00945 -3.13103 D10 0.00394 0.00000 0.00206 0.00156 0.00364 0.00758 D11 -0.00030 -0.00001 -0.00378 -0.00207 -0.00584 -0.00614 D12 3.12713 -0.00004 -0.00355 -0.00426 -0.00780 3.11933 D13 1.46429 0.00071 0.07800 0.08948 0.16749 1.63178 D14 -1.64353 0.00063 0.08720 0.08933 0.17656 -1.46696 D15 -0.63738 0.00021 0.07899 0.08008 0.15904 -0.47835 D16 2.53798 0.00013 0.08819 0.07994 0.16811 2.70609 D17 -2.69125 0.00029 0.07970 0.08351 0.16320 -2.52805 D18 0.48412 0.00021 0.08890 0.08336 0.17227 0.65639 D19 2.04272 0.00031 0.00670 0.04563 0.05233 2.09505 D20 -1.07750 0.00029 0.00815 0.04323 0.05138 -1.02612 D21 -2.14644 0.00016 0.00898 0.04482 0.05380 -2.09264 D22 1.01652 0.00014 0.01042 0.04242 0.05285 1.06937 D23 -0.08821 0.00032 0.00868 0.04553 0.05421 -0.03400 D24 3.07476 0.00031 0.01012 0.04313 0.05325 3.12801 D25 2.08447 0.00008 -0.00110 -0.00391 -0.00500 2.07947 D26 -1.05994 0.00012 -0.00116 0.00195 0.00081 -1.05913 D27 -2.07495 -0.00018 0.00161 -0.00717 -0.00558 -2.08053 D28 1.06383 -0.00014 0.00155 -0.00131 0.00023 1.06406 D29 0.00518 -0.00003 0.00051 -0.00536 -0.00485 0.00032 D30 -3.13923 0.00000 0.00046 0.00049 0.00095 -3.13828 D31 3.12304 0.00012 0.00273 0.01599 0.01873 -3.14142 D32 0.00494 0.00001 0.00530 0.00356 0.00887 0.01380 D33 -0.01563 0.00008 0.00279 0.00989 0.01269 -0.00293 D34 -3.13373 -0.00003 0.00536 -0.00254 0.00283 -3.13090 D35 0.03677 -0.00012 0.00026 -0.01960 -0.01931 0.01746 D36 -3.13596 -0.00009 -0.00824 -0.01977 -0.02802 3.11920 D37 -3.12728 -0.00004 -0.00217 -0.00779 -0.00993 -3.13721 D38 -0.01684 -0.00001 -0.01067 -0.00796 -0.01864 -0.03548 D39 0.00778 0.00010 0.00123 0.00525 0.00653 0.01431 D40 3.12786 0.00012 -0.00019 0.00772 0.00758 3.13545 D41 -3.10032 -0.00001 0.01035 0.00490 0.01521 -3.08511 D42 0.01976 0.00000 0.00893 0.00737 0.01626 0.03603 D43 3.10961 0.00001 -0.00332 -0.00044 -0.00375 3.10586 D44 -0.01743 0.00006 -0.00357 0.00186 -0.00170 -0.01913 D45 -0.01201 0.00001 -0.00192 -0.00257 -0.00450 -0.01651 D46 -3.13905 0.00005 -0.00217 -0.00027 -0.00245 -3.14150 Item Value Threshold Converged? Maximum Force 0.004845 0.002500 NO RMS Force 0.000763 0.001667 YES Maximum Displacement 0.324265 0.010000 NO RMS Displacement 0.071823 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.058501 0.000000 3 O 3.379159 5.755873 0.000000 4 N 4.950274 4.146400 3.654737 0.000000 5 C 1.424905 4.076905 2.773035 4.327729 0.000000 6 C 3.511963 1.424159 4.951022 3.759460 3.091398 7 C 5.637793 6.280210 2.916748 2.438250 5.050299 8 C 4.460807 4.834847 2.430228 1.340853 3.811130 9 C 3.233497 4.587266 1.381115 2.390343 2.510687 10 C 2.375380 3.497666 2.381615 2.817153 1.512171 11 C 3.215281 2.376403 3.645616 2.418216 2.573044 12 C 4.427943 2.904392 4.082128 1.333417 3.827254 13 H 0.970578 4.873728 3.854501 5.864722 1.951360 14 H 4.640751 0.970309 6.621992 5.052134 4.701191 15 H 4.283318 6.456702 0.972133 3.782388 3.740432 16 H 2.091338 5.143463 2.338117 4.760852 1.095642 17 H 2.092379 3.968339 3.738212 4.849882 1.100262 18 H 4.472432 2.084674 5.596774 4.065805 3.826472 19 H 2.954818 2.088670 4.982226 4.572670 2.617145 20 H 5.626588 6.663308 2.938970 3.177239 5.278554 21 H 6.041290 6.995423 2.942030 3.179043 5.280421 22 H 6.488058 6.544261 3.981519 2.482349 5.910799 23 H 5.248601 2.753830 5.170519 2.060642 4.720914 6 7 8 9 10 6 C 0.000000 7 C 5.777012 0.000000 8 C 4.267985 1.511374 0.000000 9 C 3.819731 2.541541 1.402244 0.000000 10 C 2.571806 3.832887 2.440133 1.404035 0.000000 11 C 1.513326 4.271434 2.760403 2.392184 1.400349 12 C 2.497834 3.667496 2.296417 2.701021 2.403023 13 H 4.299820 6.374299 5.283244 3.979911 3.206346 14 H 1.949548 7.230675 5.774503 5.485624 4.313758 15 H 5.720425 2.383975 2.447751 1.929721 3.191783 16 H 4.099063 4.991533 3.982695 2.598720 2.130026 17 H 2.812404 5.863348 4.541767 3.354601 2.155276 18 H 1.102685 6.204415 4.728041 4.428104 3.268030 19 H 1.097493 6.329042 4.830012 4.078097 2.687878 20 H 6.282957 1.099224 2.177818 2.886010 4.214217 21 H 6.307717 1.099530 2.179472 2.889733 4.212032 22 H 6.168839 1.091823 2.129199 3.419860 4.569323 23 H 2.673575 4.498741 3.264846 3.789490 3.392374 11 12 13 14 15 11 C 0.000000 12 C 1.400772 0.000000 13 H 4.118451 5.366879 0.000000 14 H 3.216293 3.771530 5.353446 0.000000 15 H 4.320708 4.491446 4.750491 7.361138 0.000000 16 H 3.406077 4.508948 2.260351 5.782377 3.280154 17 H 2.770718 4.124048 2.412911 4.409519 4.694218 18 H 2.142104 2.786821 5.202922 2.293965 6.327083 19 H 2.162234 3.416865 3.577894 2.350848 5.856205 20 H 4.798343 4.324792 6.306025 7.631494 2.264317 21 H 4.807170 4.331877 6.685354 7.921135 2.278129 22 H 4.719959 3.814812 7.284162 7.478542 3.474904 23 H 2.155689 1.088874 6.190321 3.479286 5.556026 16 17 18 19 20 16 H 0.000000 17 H 1.771024 0.000000 18 H 4.725976 3.352248 0.000000 19 H 3.642918 2.092647 1.773262 0.000000 20 H 5.178171 6.216477 6.856259 6.756928 0.000000 21 H 5.018351 6.043231 6.644919 6.776037 1.777962 22 H 5.956243 6.655451 6.499130 6.862983 1.771007 23 H 5.484606 4.865431 2.702346 3.742570 5.178305 21 22 23 21 H 0.000000 22 H 1.771492 0.000000 23 H 5.191851 4.430373 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.321076 2.362242 0.778457 2 8 0 2.927874 -1.363581 0.689708 3 8 0 -1.879656 1.705614 -0.083444 4 7 0 -1.134058 -1.870490 0.029116 5 6 0 0.852263 1.938101 -0.498521 6 6 0 2.412457 -0.730623 -0.477312 7 6 0 -3.314240 -0.807875 0.279547 8 6 0 -1.821955 -0.719875 0.056851 9 6 0 -1.179692 0.515326 -0.110678 10 6 0 0.205592 0.581663 -0.329542 11 6 0 0.909995 -0.628623 -0.327784 12 6 0 0.185571 -1.814847 -0.153871 13 1 0 1.534810 3.306756 0.713387 14 1 0 3.877762 -1.503992 0.550072 15 1 0 -2.819056 1.515474 0.079093 16 1 0 0.105461 2.630888 -0.901961 17 1 0 1.675460 1.878172 -1.226073 18 1 0 2.642809 -1.328010 -1.375077 19 1 0 2.858525 0.261918 -0.620057 20 1 0 -3.627880 -0.282507 1.192736 21 1 0 -3.885603 -0.392417 -0.563012 22 1 0 -3.590563 -1.858756 0.386192 23 1 0 0.712394 -2.767779 -0.149012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2468366 0.7927917 0.5188426 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.6655428661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.853089517 A.U. after 13 cycles Convg = 0.2583D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007579009 RMS 0.000981782 Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.87D+00 RLast= 4.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00016 0.00940 0.01068 0.01371 0.01383 Eigenvalues --- 0.01432 0.01597 0.01674 0.01855 0.01961 Eigenvalues --- 0.02054 0.02216 0.03265 0.03553 0.06655 Eigenvalues --- 0.06803 0.07210 0.07620 0.07641 0.07730 Eigenvalues --- 0.11205 0.11537 0.13827 0.14015 0.15932 Eigenvalues --- 0.15998 0.16000 0.16044 0.16116 0.16256 Eigenvalues --- 0.17418 0.22039 0.22408 0.23009 0.23760 Eigenvalues --- 0.24935 0.25012 0.25027 0.25775 0.27829 Eigenvalues --- 0.32908 0.33461 0.34429 0.34505 0.34660 Eigenvalues --- 0.34717 0.34845 0.35337 0.35413 0.35696 Eigenvalues --- 0.39690 0.40595 0.41833 0.42082 0.42929 Eigenvalues --- 0.43366 0.46972 0.51300 0.51421 0.53751 Eigenvalues --- 0.54728 0.74086 0.878491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.605 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.44042 1.55290 -1.11957 0.12967 -0.00342 Cosine: 0.931 > 0.670 Length: 0.665 GDIIS step was calculated using 5 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.09404960 RMS(Int)= 0.02053207 Iteration 2 RMS(Cart)= 0.03702055 RMS(Int)= 0.00128654 Iteration 3 RMS(Cart)= 0.00145047 RMS(Int)= 0.00003790 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00003786 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69268 0.00200 -0.00519 0.00498 -0.00021 2.69247 R2 1.83413 -0.00056 0.00131 -0.00106 0.00025 1.83438 R3 2.69127 0.00175 -0.00558 0.00183 -0.00374 2.68753 R4 1.83362 -0.00037 0.00058 -0.00077 -0.00019 1.83343 R5 2.60993 -0.00758 0.01464 -0.00200 0.01264 2.62257 R6 1.83707 -0.00302 0.00510 -0.01072 -0.00563 1.83144 R7 2.53385 -0.00070 0.00127 0.00245 0.00374 2.53758 R8 2.51979 -0.00018 0.00078 0.00073 0.00154 2.52133 R9 2.85759 -0.00005 0.00179 -0.00096 0.00083 2.85842 R10 2.07046 0.00028 -0.00170 -0.00555 -0.00725 2.06322 R11 2.07919 -0.00007 0.00079 0.00425 0.00504 2.08423 R12 2.85977 -0.00047 0.00227 -0.00374 -0.00146 2.85831 R13 2.08377 0.00027 -0.00066 0.00143 0.00077 2.08454 R14 2.07396 -0.00029 0.00041 0.00023 0.00064 2.07460 R15 2.85608 -0.00057 0.00225 -0.00791 -0.00566 2.85042 R16 2.07723 0.00024 -0.00069 -0.00006 -0.00075 2.07648 R17 2.07781 0.00017 -0.00051 -0.00102 -0.00153 2.07628 R18 2.06325 -0.00013 0.00055 -0.00110 -0.00055 2.06270 R19 2.64986 0.00064 -0.00113 -0.00103 -0.00216 2.64769 R20 2.65324 -0.00028 -0.00127 -0.00251 -0.00381 2.64943 R21 2.64628 0.00054 -0.00097 -0.00181 -0.00280 2.64347 R22 2.64708 -0.00039 0.00036 -0.00163 -0.00126 2.64582 R23 2.05767 -0.00065 0.00184 -0.00745 -0.00561 2.05207 A1 1.87763 -0.00042 0.00543 -0.00386 0.00157 1.87920 A2 1.87620 -0.00029 0.00136 -0.00099 0.00037 1.87657 A3 1.90125 -0.00106 0.00852 -0.01348 -0.00496 1.89630 A4 2.06548 0.00019 -0.00063 0.00615 0.00547 2.07095 A5 1.88343 0.00146 -0.00386 0.00773 0.00383 1.88725 A6 1.94555 -0.00046 0.00164 0.00734 0.00892 1.95447 A7 1.94191 -0.00101 0.00429 -0.00953 -0.00527 1.93664 A8 1.89321 0.00053 -0.00548 0.01449 0.00897 1.90218 A9 1.92302 -0.00054 0.00188 -0.01446 -0.01259 1.91043 A10 1.87646 0.00003 0.00134 -0.00532 -0.00398 1.87247 A11 1.88420 0.00005 -0.00056 0.00239 0.00182 1.88602 A12 1.92920 -0.00038 0.00313 -0.00508 -0.00197 1.92723 A13 1.94059 -0.00023 0.00114 -0.00144 -0.00032 1.94028 A14 1.90113 0.00038 -0.00106 0.00628 0.00523 1.90636 A15 1.93416 0.00017 -0.00439 -0.00353 -0.00791 1.92625 A16 1.87460 0.00001 0.00174 0.00143 0.00318 1.87777 A17 1.95660 0.00016 -0.00192 0.00063 -0.00129 1.95531 A18 1.95861 0.00012 0.00074 -0.00489 -0.00415 1.95446 A19 1.89687 -0.00004 -0.00018 0.00033 0.00015 1.89701 A20 1.88361 -0.00031 0.00353 -0.00224 0.00128 1.88490 A21 1.88248 -0.00000 -0.00133 0.00219 0.00086 1.88334 A22 1.88285 0.00007 -0.00091 0.00442 0.00352 1.88637 A23 2.04838 0.00054 -0.00362 0.00158 -0.00200 2.04638 A24 2.11583 0.00039 -0.00116 -0.00494 -0.00617 2.10966 A25 2.11897 -0.00093 0.00476 0.00332 0.00812 2.12710 A26 2.12313 -0.00024 0.00136 -0.00985 -0.00842 2.11471 A27 2.05149 0.00086 -0.00387 0.00941 0.00561 2.05710 A28 2.10848 -0.00063 0.00217 0.00084 0.00289 2.11137 A29 2.07343 0.00232 -0.00407 0.03086 0.02685 2.10027 A30 2.16554 -0.00246 0.00467 -0.03206 -0.02733 2.13821 A31 2.04347 0.00015 -0.00071 0.00110 0.00024 2.04372 A32 2.16221 -0.00057 -0.00227 -0.01639 -0.01862 2.14360 A33 2.05854 0.00045 0.00216 0.01426 0.01646 2.07501 A34 2.06225 0.00012 0.00005 0.00223 0.00218 2.06443 A35 2.17025 -0.00022 0.00038 -0.00606 -0.00573 2.16452 A36 2.02828 0.00006 0.00036 -0.00166 -0.00128 2.02700 A37 2.08455 0.00017 -0.00070 0.00764 0.00696 2.09151 D1 -2.90441 -0.00067 0.03627 0.10068 0.13693 -2.76749 D2 -0.82729 0.00063 0.02817 0.12761 0.15580 -0.67149 D3 1.26716 -0.00033 0.03382 0.11935 0.15317 1.42033 D4 3.04684 0.00014 -0.01901 -0.05028 -0.06929 2.97756 D5 0.96911 -0.00013 -0.01918 -0.05643 -0.07561 0.89350 D6 -1.11126 0.00025 -0.02411 -0.05398 -0.07809 -1.18936 D7 0.01774 0.00007 0.00876 -0.01445 -0.00571 0.01203 D8 -3.13705 -0.00018 -0.01120 0.02029 0.00910 -3.12795 D9 -3.13103 -0.00017 -0.00888 0.02230 0.01345 -3.11758 D10 0.00758 -0.00007 -0.00012 0.00557 0.00548 0.01305 D11 -0.00614 0.00002 -0.00398 -0.00507 -0.00905 -0.01519 D12 3.11933 -0.00001 -0.00151 -0.01113 -0.01264 3.10669 D13 1.63178 0.00102 0.04385 0.24040 0.28424 1.91603 D14 -1.46696 0.00070 0.04706 0.24341 0.29048 -1.17648 D15 -0.47835 0.00042 0.04721 0.21871 0.26589 -0.21245 D16 2.70609 0.00009 0.05042 0.22173 0.27213 2.97822 D17 -2.52805 0.00037 0.04779 0.22482 0.27263 -2.25542 D18 0.65639 0.00005 0.05101 0.22784 0.27886 0.93525 D19 2.09505 0.00047 -0.01352 0.11698 0.10346 2.19852 D20 -1.02612 0.00049 -0.00947 0.11130 0.10184 -0.92428 D21 -2.09264 0.00027 -0.01070 0.11587 0.10518 -1.98746 D22 1.06937 0.00028 -0.00665 0.11020 0.10355 1.17292 D23 -0.03400 0.00061 -0.01181 0.11938 0.10756 0.07356 D24 3.12801 0.00063 -0.00776 0.11371 0.10593 -3.04924 D25 2.07947 0.00010 0.00273 -0.01099 -0.00826 2.07121 D26 -1.05913 -0.00000 -0.00598 0.00579 -0.00018 -1.05931 D27 -2.08053 -0.00010 0.00648 -0.01702 -0.01055 -2.09107 D28 1.06406 -0.00021 -0.00224 -0.00023 -0.00246 1.06160 D29 0.00032 0.00003 0.00569 -0.01432 -0.00863 -0.00831 D30 -3.13828 -0.00007 -0.00302 0.00247 -0.00055 -3.13883 D31 -3.14142 -0.00026 -0.01555 0.04333 0.02778 -3.11364 D32 0.01380 -0.00001 0.00506 0.00740 0.01250 0.02630 D33 -0.00293 -0.00015 -0.00649 0.02591 0.01942 0.01649 D34 -3.13090 0.00009 0.01411 -0.01002 0.00413 -3.12677 D35 0.01746 0.00015 0.01665 -0.05094 -0.03421 -0.01674 D36 3.11920 0.00039 0.01386 -0.05463 -0.04084 3.07836 D37 -3.13721 -0.00009 -0.00303 -0.01659 -0.01952 3.12646 D38 -0.03548 0.00015 -0.00583 -0.02028 -0.02615 -0.06163 D39 0.01431 0.00021 0.00280 0.01228 0.01516 0.02947 D40 3.13545 0.00020 -0.00126 0.01809 0.01693 -3.13081 D41 -3.08511 -0.00016 0.00611 0.01456 0.02057 -3.06454 D42 0.03603 -0.00018 0.00204 0.02037 0.02235 0.05837 D43 3.10586 0.00009 -0.00083 -0.00326 -0.00410 3.10175 D44 -0.01913 0.00011 -0.00337 0.00306 -0.00031 -0.01944 D45 -0.01651 0.00011 0.00297 -0.00837 -0.00540 -0.02191 D46 -3.14150 0.00014 0.00043 -0.00204 -0.00161 3.14008 Item Value Threshold Converged? Maximum Force 0.007579 0.002500 NO RMS Force 0.000982 0.001667 YES Maximum Displacement 0.539263 0.010000 NO RMS Displacement 0.124712 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.814080 0.000000 3 O 3.662942 5.784120 0.000000 4 N 4.965356 4.125457 3.655373 0.000000 5 C 1.424795 4.097874 2.815792 4.324508 0.000000 6 C 3.149623 1.422178 4.942517 3.765951 3.031843 7 C 5.835782 6.276439 2.917340 2.435810 5.071523 8 C 4.585861 4.837595 2.429310 1.342831 3.823458 9 C 3.391791 4.603423 1.387803 2.386886 2.529013 10 C 2.378952 3.525651 2.389635 2.812308 1.512611 11 C 3.054520 2.375756 3.651037 2.414673 2.553282 12 C 4.330027 2.872320 4.089280 1.334232 3.815696 13 H 0.970710 4.692614 4.050208 5.852814 1.952421 14 H 4.361342 0.970208 6.653213 5.022464 4.723177 15 H 4.579611 6.470039 0.969156 3.775235 3.778573 16 H 2.094443 5.156065 2.316275 4.774834 1.091806 17 H 2.090653 4.180851 3.662734 4.815857 1.102928 18 H 4.052556 2.081879 5.571677 4.117391 3.698422 19 H 2.452619 2.086985 4.948035 4.563405 2.534088 20 H 5.887238 6.665640 2.932313 3.171392 5.309918 21 H 6.247027 6.991628 2.945199 3.177437 5.297518 22 H 6.647601 6.526467 3.981605 2.478172 5.924829 23 H 5.091729 2.695917 5.174146 2.058135 4.704079 6 7 8 9 10 6 C 0.000000 7 C 5.775849 0.000000 8 C 4.269980 1.508379 0.000000 9 C 3.808040 2.543664 1.401098 0.000000 10 C 2.556988 3.832283 2.439377 1.402016 0.000000 11 C 1.512553 4.269410 2.761608 2.389376 1.398867 12 C 2.508851 3.668065 2.302562 2.701898 2.402746 13 H 4.029189 6.502446 5.351403 4.070328 3.192792 14 H 1.947981 7.221135 5.771553 5.499908 4.339904 15 H 5.706710 2.380338 2.439011 1.930148 3.192508 16 H 4.093927 4.994759 3.987741 2.592939 2.134164 17 H 2.918663 5.781071 4.481012 3.291783 2.148490 18 H 1.103092 6.228970 4.750825 4.408725 3.224251 19 H 1.097833 6.305308 4.811077 4.044766 2.658049 20 H 6.273046 1.098827 2.173953 2.888692 4.215425 21 H 6.308335 1.098721 2.173274 2.888738 4.207624 22 H 6.169060 1.091533 2.126475 3.419794 4.565790 23 H 2.698392 4.493436 3.266451 3.787157 3.391478 11 12 13 14 15 11 C 0.000000 12 C 1.400106 0.000000 13 H 3.994751 5.278090 0.000000 14 H 3.211758 3.732299 5.152380 0.000000 15 H 4.317781 4.489903 4.960987 7.376647 0.000000 16 H 3.423941 4.532215 2.223338 5.809171 3.263257 17 H 2.818389 4.136999 2.469749 4.639193 4.606170 18 H 2.145577 2.848155 4.868661 2.265464 6.307999 19 H 2.156113 3.418304 3.204152 2.377805 5.816692 20 H 4.792270 4.319783 6.473666 7.632214 2.249852 21 H 4.806705 4.335621 6.833064 7.910200 2.285046 22 H 4.714693 3.811581 7.382822 7.452058 3.470954 23 H 2.156912 1.085908 6.057652 3.412645 5.549775 16 17 18 19 20 16 H 0.000000 17 H 1.767504 0.000000 18 H 4.704980 3.305222 0.000000 19 H 3.616778 2.284509 1.775932 0.000000 20 H 5.139994 6.163446 6.871030 6.710328 0.000000 21 H 5.052515 5.912478 6.660773 6.765610 1.777815 22 H 5.963409 6.577264 6.539750 6.842495 1.771005 23 H 5.511269 4.900705 2.811638 3.761208 5.164860 21 22 23 21 H 0.000000 22 H 1.772866 0.000000 23 H 5.192684 4.420768 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.708327 2.136637 -0.688117 2 8 0 -2.844303 -1.504067 -0.642953 3 8 0 1.872200 1.782162 -0.001585 4 7 0 1.217417 -1.814070 0.009520 5 6 0 -0.900486 1.928475 0.466916 6 6 0 -2.361880 -0.727836 0.446691 7 6 0 3.369904 -0.707478 -0.265112 8 6 0 1.878969 -0.646759 -0.044582 9 6 0 1.199428 0.571515 0.086222 10 6 0 -0.184459 0.605539 0.308367 11 6 0 -0.858805 -0.620030 0.316469 12 6 0 -0.106245 -1.792266 0.175706 13 1 0 -1.886765 3.088442 -0.755245 14 1 0 -3.780335 -1.695085 -0.473661 15 1 0 2.810311 1.604084 -0.167412 16 1 0 -0.159712 2.720136 0.595633 17 1 0 -1.517381 1.905164 1.380890 18 1 0 -2.609482 -1.214325 1.405249 19 1 0 -2.817339 0.271032 0.454228 20 1 0 3.669966 -0.203704 -1.194411 21 1 0 3.927260 -0.250315 0.564070 22 1 0 3.670266 -1.754285 -0.338749 23 1 0 -0.603815 -2.757462 0.179959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3020208 0.7761123 0.5160079 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 717.5218465669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.853487524 A.U. after 15 cycles Convg = 0.8875D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009957333 RMS 0.001467205 Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.28D-01 RLast= 7.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00911 0.01067 0.01368 0.01372 Eigenvalues --- 0.01455 0.01598 0.01686 0.01907 0.02038 Eigenvalues --- 0.02070 0.02218 0.03175 0.03527 0.06659 Eigenvalues --- 0.06849 0.07212 0.07615 0.07639 0.07699 Eigenvalues --- 0.11224 0.11376 0.13847 0.14021 0.15794 Eigenvalues --- 0.15997 0.16000 0.16040 0.16117 0.16193 Eigenvalues --- 0.17319 0.21349 0.22122 0.23347 0.24460 Eigenvalues --- 0.24997 0.25024 0.25304 0.25831 0.27800 Eigenvalues --- 0.32714 0.33340 0.34409 0.34484 0.34602 Eigenvalues --- 0.34687 0.34718 0.34968 0.35418 0.35692 Eigenvalues --- 0.39760 0.40692 0.41738 0.41859 0.43005 Eigenvalues --- 0.43351 0.46811 0.51302 0.51430 0.53503 Eigenvalues --- 0.54635 0.68605 0.890271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.57245 0.42755 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04182563 RMS(Int)= 0.00106841 Iteration 2 RMS(Cart)= 0.00114796 RMS(Int)= 0.00003032 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00003030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69247 0.00339 0.00009 0.00418 0.00426 2.69674 R2 1.83438 -0.00118 -0.00011 -0.00087 -0.00098 1.83340 R3 2.68753 0.00341 0.00160 0.00310 0.00470 2.69222 R4 1.83343 -0.00067 0.00008 -0.00046 -0.00038 1.83305 R5 2.62257 -0.00996 -0.00540 -0.00554 -0.01094 2.61163 R6 1.83144 -0.00030 0.00241 -0.00478 -0.00237 1.82907 R7 2.53758 -0.00248 -0.00160 -0.00036 -0.00196 2.53563 R8 2.52133 -0.00011 -0.00066 0.00029 -0.00036 2.52097 R9 2.85842 0.00106 -0.00036 0.00076 0.00041 2.85883 R10 2.06322 0.00172 0.00310 -0.00018 0.00292 2.06614 R11 2.08423 -0.00053 -0.00215 0.00097 -0.00119 2.08305 R12 2.85831 0.00076 0.00062 -0.00067 -0.00005 2.85826 R13 2.08454 0.00054 -0.00033 0.00082 0.00049 2.08503 R14 2.07460 -0.00143 -0.00027 -0.00168 -0.00195 2.07265 R15 2.85042 0.00098 0.00242 -0.00274 -0.00032 2.85010 R16 2.07648 0.00060 0.00032 0.00026 0.00058 2.07706 R17 2.07628 0.00066 0.00065 -0.00004 0.00061 2.07689 R18 2.06270 -0.00004 0.00023 -0.00041 -0.00018 2.06252 R19 2.64769 0.00171 0.00093 0.00102 0.00194 2.64963 R20 2.64943 -0.00085 0.00163 -0.00150 0.00012 2.64955 R21 2.64347 0.00308 0.00120 0.00281 0.00401 2.64748 R22 2.64582 -0.00046 0.00054 -0.00018 0.00037 2.64619 R23 2.05207 0.00101 0.00240 -0.00284 -0.00044 2.05163 A1 1.87920 0.00022 -0.00067 -0.00012 -0.00079 1.87841 A2 1.87657 -0.00034 -0.00016 -0.00122 -0.00138 1.87520 A3 1.89630 -0.00059 0.00212 -0.00043 0.00169 1.89799 A4 2.07095 -0.00073 -0.00234 0.00187 -0.00049 2.07046 A5 1.88725 0.00406 -0.00164 0.01062 0.00901 1.89626 A6 1.95447 -0.00222 -0.00382 -0.00553 -0.00932 1.94515 A7 1.93664 -0.00138 0.00225 -0.00423 -0.00201 1.93464 A8 1.90218 -0.00009 -0.00384 0.00392 0.00013 1.90231 A9 1.91043 -0.00100 0.00538 -0.00252 0.00286 1.91329 A10 1.87247 0.00059 0.00170 -0.00229 -0.00062 1.87185 A11 1.88602 -0.00012 -0.00078 0.00103 0.00025 1.88627 A12 1.92723 -0.00028 0.00084 -0.00302 -0.00218 1.92506 A13 1.94028 -0.00022 0.00013 -0.00144 -0.00130 1.93897 A14 1.90636 -0.00004 -0.00223 0.00051 -0.00172 1.90464 A15 1.92625 0.00043 0.00338 0.00203 0.00541 1.93165 A16 1.87777 0.00023 -0.00136 0.00089 -0.00047 1.87730 A17 1.95531 0.00045 0.00055 0.00031 0.00086 1.95617 A18 1.95446 0.00080 0.00177 -0.00075 0.00103 1.95549 A19 1.89701 -0.00018 -0.00006 0.00051 0.00045 1.89746 A20 1.88490 -0.00072 -0.00055 -0.00141 -0.00195 1.88294 A21 1.88334 -0.00017 -0.00037 0.00028 -0.00009 1.88325 A22 1.88637 -0.00024 -0.00150 0.00113 -0.00037 1.88600 A23 2.04638 0.00067 0.00086 0.00084 0.00171 2.04809 A24 2.10966 0.00172 0.00264 -0.00074 0.00187 2.11153 A25 2.12710 -0.00239 -0.00347 -0.00011 -0.00356 2.12354 A26 2.11471 0.00167 0.00360 -0.00136 0.00227 2.11699 A27 2.05710 -0.00054 -0.00240 0.00143 -0.00093 2.05617 A28 2.11137 -0.00113 -0.00123 -0.00008 -0.00135 2.11002 A29 2.10027 -0.00162 -0.01148 0.00378 -0.00778 2.09249 A30 2.13821 0.00161 0.01168 -0.00431 0.00730 2.14551 A31 2.04372 0.00005 -0.00010 0.00152 0.00127 2.04499 A32 2.14360 0.00231 0.00796 0.00026 0.00819 2.15179 A33 2.07501 -0.00149 -0.00704 0.00068 -0.00638 2.06862 A34 2.06443 -0.00081 -0.00093 -0.00066 -0.00166 2.06278 A35 2.16452 0.00095 0.00245 -0.00077 0.00166 2.16618 A36 2.02700 -0.00001 0.00055 -0.00105 -0.00051 2.02648 A37 2.09151 -0.00094 -0.00297 0.00195 -0.00103 2.09048 D1 -2.76749 -0.00086 -0.05854 0.02848 -0.03004 -2.79753 D2 -0.67149 0.00033 -0.06661 0.03693 -0.02973 -0.70122 D3 1.42033 -0.00137 -0.06549 0.02739 -0.03807 1.38226 D4 2.97756 0.00014 0.02962 -0.01311 0.01652 2.99407 D5 0.89350 0.00042 0.03233 -0.01260 0.01973 0.91323 D6 -1.18936 0.00045 0.03339 -0.01082 0.02257 -1.16679 D7 0.01203 0.00024 0.00244 -0.00326 -0.00083 0.01120 D8 -3.12795 -0.00036 -0.00389 0.00508 0.00120 -3.12675 D9 -3.11758 -0.00061 -0.00575 -0.00330 -0.00902 -3.12661 D10 0.01305 -0.00033 -0.00234 -0.00397 -0.00631 0.00674 D11 -0.01519 0.00021 0.00387 0.00275 0.00658 -0.00861 D12 3.10669 0.00050 0.00540 0.01057 0.01593 3.12262 D13 1.91603 0.00031 -0.12153 0.06562 -0.05593 1.86010 D14 -1.17648 -0.00071 -0.12419 0.04097 -0.08324 -1.25973 D15 -0.21245 0.00059 -0.11368 0.06351 -0.05016 -0.26261 D16 2.97822 -0.00043 -0.11635 0.03886 -0.07748 2.90075 D17 -2.25542 0.00050 -0.11656 0.06545 -0.05111 -2.30653 D18 0.93525 -0.00051 -0.11923 0.04080 -0.07843 0.85683 D19 2.19852 0.00081 -0.04424 0.05631 0.01209 2.21061 D20 -0.92428 0.00046 -0.04354 0.03835 -0.00520 -0.92949 D21 -1.98746 0.00038 -0.04497 0.05358 0.00862 -1.97884 D22 1.17292 0.00003 -0.04427 0.03562 -0.00867 1.16424 D23 0.07356 0.00089 -0.04599 0.05618 0.01021 0.08377 D24 -3.04924 0.00055 -0.04529 0.03822 -0.00709 -3.05633 D25 2.07121 0.00009 0.00353 -0.00255 0.00098 2.07220 D26 -1.05931 -0.00022 0.00008 -0.00187 -0.00178 -1.06109 D27 -2.09107 0.00006 0.00451 -0.00469 -0.00019 -2.09126 D28 1.06160 -0.00025 0.00105 -0.00401 -0.00295 1.05864 D29 -0.00831 0.00014 0.00369 -0.00341 0.00028 -0.00804 D30 -3.13883 -0.00017 0.00024 -0.00273 -0.00249 -3.14132 D31 -3.11364 -0.00090 -0.01188 0.00088 -0.01095 -3.12459 D32 0.02630 -0.00028 -0.00534 -0.00772 -0.01304 0.01326 D33 0.01649 -0.00059 -0.00830 0.00018 -0.00809 0.00840 D34 -3.12677 0.00003 -0.00177 -0.00842 -0.01017 -3.13694 D35 -0.01674 0.00060 0.01462 -0.01154 0.00316 -0.01358 D36 3.07836 0.00161 0.01746 0.01164 0.02912 3.10747 D37 3.12646 -0.00000 0.00834 -0.00322 0.00517 3.13163 D38 -0.06163 0.00101 0.01118 0.01996 0.03113 -0.03050 D39 0.02947 -0.00048 -0.00648 -0.01456 -0.02103 0.00844 D40 -3.13081 -0.00014 -0.00724 0.00331 -0.00384 -3.13464 D41 -3.06454 -0.00142 -0.00880 -0.03852 -0.04741 -3.11194 D42 0.05837 -0.00108 -0.00955 -0.02065 -0.03021 0.02816 D43 3.10175 0.00091 0.00175 0.02724 0.02894 3.13069 D44 -0.01944 0.00060 0.00013 0.01918 0.01925 -0.00019 D45 -0.02191 0.00054 0.00231 0.01009 0.01242 -0.00949 D46 3.14008 0.00023 0.00069 0.00203 0.00274 -3.14036 Item Value Threshold Converged? Maximum Force 0.009957 0.002500 NO RMS Force 0.001467 0.001667 YES Maximum Displacement 0.183448 0.010000 NO RMS Displacement 0.041591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.939549 0.000000 3 O 3.609622 5.810800 0.000000 4 N 4.979292 4.130817 3.651660 0.000000 5 C 1.427051 4.121570 2.802236 4.325468 0.000000 6 C 3.276141 1.424663 4.946771 3.763308 3.053528 7 C 5.804044 6.296435 2.913662 2.436063 5.064210 8 C 4.573492 4.853336 2.426724 1.341795 3.820330 9 C 3.370624 4.626352 1.382013 2.388152 2.523606 10 C 2.388664 3.537956 2.384074 2.813295 1.512826 11 C 3.113583 2.377931 3.648397 2.415744 2.560400 12 C 4.372902 2.869765 4.084785 1.334041 3.819969 13 H 0.970194 4.811027 4.010956 5.870161 1.953501 14 H 4.495733 0.970006 6.673876 5.028979 4.743375 15 H 4.522550 6.499656 0.967901 3.773030 3.764376 16 H 2.091170 5.187551 2.312079 4.772229 1.093352 17 H 2.090724 4.136347 3.675038 4.822406 1.102301 18 H 4.183902 2.082698 5.554086 4.101049 3.720704 19 H 2.611215 2.087444 4.966668 4.567561 2.568497 20 H 5.838419 6.700635 2.933576 3.172551 5.298805 21 H 6.212404 7.003588 2.937270 3.178428 5.290896 22 H 6.626775 6.544150 3.978045 2.479891 5.920320 23 H 5.150888 2.682829 5.169780 2.057452 4.709883 6 7 8 9 10 6 C 0.000000 7 C 5.776755 0.000000 8 C 4.270746 1.508210 0.000000 9 C 3.814721 2.541883 1.402123 0.000000 10 C 2.564483 3.830757 2.439392 1.402081 0.000000 11 C 1.512526 4.270095 2.762341 2.392169 1.400988 12 C 2.504262 3.667702 2.301169 2.702928 2.403543 13 H 4.133919 6.481144 5.347560 4.059251 3.203911 14 H 1.949092 7.238806 5.785036 5.518303 4.348969 15 H 5.710765 2.377891 2.437740 1.925252 3.187547 16 H 4.104834 4.988415 3.984882 2.590522 2.135593 17 H 2.882207 5.797803 4.493910 3.303807 2.150300 18 H 1.103352 6.207135 4.732848 4.398082 3.226844 19 H 1.096800 6.317100 4.821936 4.062644 2.674226 20 H 6.284482 1.099134 2.174646 2.887523 4.211719 21 H 6.301654 1.099044 2.174097 2.885986 4.208071 22 H 6.169691 1.091439 2.126587 3.419302 4.565961 23 H 2.689637 4.493338 3.264827 3.788118 3.392125 11 12 13 14 15 11 C 0.000000 12 C 1.400302 0.000000 13 H 4.043681 5.317537 0.000000 14 H 3.213889 3.733291 5.278569 0.000000 15 H 4.316174 4.486861 4.917121 7.400469 0.000000 16 H 3.425051 4.530355 2.224793 5.833106 3.255823 17 H 2.802790 4.131492 2.454432 4.585324 4.619635 18 H 2.144482 2.837524 4.975652 2.271312 6.286787 19 H 2.159206 3.417532 3.334226 2.368909 5.834830 20 H 4.795980 4.322342 6.441952 7.665734 2.255849 21 H 4.805304 4.333753 6.803599 7.917724 2.274029 22 H 4.716976 3.813147 7.370957 7.469069 3.468489 23 H 2.156266 1.085673 6.111216 3.407448 5.547060 16 17 18 19 20 16 H 0.000000 17 H 1.767835 0.000000 18 H 4.697510 3.287964 0.000000 19 H 3.643470 2.235666 1.775003 0.000000 20 H 5.140981 6.173383 6.860559 6.733169 0.000000 21 H 5.037604 5.939690 6.628263 6.770553 1.777064 22 H 5.957730 6.593968 6.518213 6.852686 1.771118 23 H 5.509037 4.888824 2.799992 3.753577 5.170118 21 22 23 21 H 0.000000 22 H 1.772813 0.000000 23 H 5.188930 4.422739 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.603847 2.230764 -0.729329 2 8 0 -2.886866 -1.492342 -0.618016 3 8 0 1.888634 1.750900 0.046350 4 7 0 1.186444 -1.831978 -0.020985 5 6 0 -0.876045 1.939167 0.463043 6 6 0 -2.376000 -0.720563 0.465053 7 6 0 3.355129 -0.748214 -0.259027 8 6 0 1.863203 -0.673741 -0.050918 9 6 0 1.200770 0.553263 0.096033 10 6 0 -0.186319 0.603335 0.294295 11 6 0 -0.876098 -0.616063 0.300408 12 6 0 -0.136804 -1.795010 0.144284 13 1 0 -1.772327 3.186098 -0.744437 14 1 0 -3.822881 -1.667974 -0.433786 15 1 0 2.826005 1.565098 -0.107425 16 1 0 -0.123261 2.704800 0.669295 17 1 0 -1.550037 1.900335 1.334417 18 1 0 -2.600725 -1.213885 1.426052 19 1 0 -2.833236 0.276079 0.489791 20 1 0 3.670494 -0.232571 -1.177041 21 1 0 3.911219 -0.310624 0.581911 22 1 0 3.644570 -1.796896 -0.346937 23 1 0 -0.645316 -2.754230 0.143997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784272 0.7793441 0.5139113 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.5526162569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.853891474 A.U. after 12 cycles Convg = 0.8812D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006533826 RMS 0.000875555 Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00242 0.00806 0.01067 0.01369 0.01381 Eigenvalues --- 0.01483 0.01554 0.01673 0.01914 0.01970 Eigenvalues --- 0.02188 0.02298 0.02783 0.03511 0.06636 Eigenvalues --- 0.06952 0.07205 0.07613 0.07627 0.07673 Eigenvalues --- 0.11245 0.11314 0.13840 0.14076 0.15789 Eigenvalues --- 0.16000 0.16002 0.16027 0.16094 0.16155 Eigenvalues --- 0.17317 0.21258 0.22115 0.23410 0.24462 Eigenvalues --- 0.24842 0.25027 0.25333 0.25553 0.29178 Eigenvalues --- 0.32784 0.33392 0.34424 0.34501 0.34633 Eigenvalues --- 0.34717 0.34767 0.35013 0.35464 0.35680 Eigenvalues --- 0.39938 0.40998 0.41108 0.41863 0.42192 Eigenvalues --- 0.43078 0.46241 0.51278 0.51376 0.53197 Eigenvalues --- 0.54547 0.62343 0.805081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.27961 -0.17396 -0.10565 Cosine: 0.995 > 0.840 Length: 1.098 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05169786 RMS(Int)= 0.00146993 Iteration 2 RMS(Cart)= 0.00175861 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69674 0.00155 0.00117 0.00284 0.00401 2.70075 R2 1.83340 -0.00072 -0.00025 -0.00126 -0.00151 1.83189 R3 2.69222 0.00194 0.00092 0.00332 0.00423 2.69646 R4 1.83305 -0.00036 -0.00013 -0.00045 -0.00057 1.83247 R5 2.61163 -0.00653 -0.00172 -0.00422 -0.00594 2.60568 R6 1.82907 0.00095 -0.00126 -0.00069 -0.00195 1.82712 R7 2.53563 -0.00177 -0.00015 -0.00214 -0.00229 2.53333 R8 2.52097 0.00015 0.00006 0.00110 0.00116 2.52214 R9 2.85883 -0.00027 0.00020 -0.00016 0.00004 2.85887 R10 2.06614 0.00083 0.00005 0.00059 0.00064 2.06677 R11 2.08305 -0.00041 0.00020 0.00018 0.00038 2.08343 R12 2.85826 0.00015 -0.00017 0.00078 0.00062 2.85888 R13 2.08503 0.00016 0.00022 0.00042 0.00064 2.08567 R14 2.07265 -0.00022 -0.00048 -0.00138 -0.00185 2.07080 R15 2.85010 0.00110 -0.00069 0.00129 0.00060 2.85070 R16 2.07706 0.00042 0.00008 0.00065 0.00073 2.07779 R17 2.07689 0.00052 0.00001 0.00075 0.00076 2.07765 R18 2.06252 0.00004 -0.00011 0.00007 -0.00004 2.06248 R19 2.64963 0.00138 0.00031 0.00213 0.00243 2.65206 R20 2.64955 -0.00022 -0.00037 -0.00126 -0.00164 2.64791 R21 2.64748 0.00022 0.00082 0.00182 0.00265 2.65013 R22 2.64619 -0.00061 -0.00003 -0.00095 -0.00098 2.64521 R23 2.05163 0.00115 -0.00072 0.00028 -0.00044 2.05119 A1 1.87841 -0.00039 -0.00006 -0.00139 -0.00145 1.87696 A2 1.87520 -0.00018 -0.00035 -0.00079 -0.00113 1.87406 A3 1.89799 -0.00033 -0.00005 0.00127 0.00122 1.89920 A4 2.07046 -0.00066 0.00044 -0.00088 -0.00046 2.07000 A5 1.89626 0.00043 0.00292 0.00414 0.00706 1.90332 A6 1.94515 -0.00011 -0.00166 -0.00278 -0.00448 1.94068 A7 1.93464 -0.00060 -0.00112 -0.00377 -0.00489 1.92974 A8 1.90231 0.00033 0.00098 0.00247 0.00345 1.90576 A9 1.91329 -0.00039 -0.00053 -0.00228 -0.00280 1.91049 A10 1.87185 0.00034 -0.00059 0.00222 0.00161 1.87347 A11 1.88627 0.00025 0.00026 0.00266 0.00292 1.88919 A12 1.92506 -0.00016 -0.00082 -0.00124 -0.00206 1.92300 A13 1.93897 -0.00014 -0.00040 -0.00128 -0.00168 1.93729 A14 1.90464 -0.00005 0.00007 -0.00230 -0.00223 1.90241 A15 1.93165 -0.00017 0.00068 -0.00083 -0.00015 1.93150 A16 1.87730 0.00026 0.00020 0.00289 0.00310 1.88040 A17 1.95617 0.00026 0.00010 0.00072 0.00082 1.95699 A18 1.95549 0.00069 -0.00015 0.00242 0.00227 1.95775 A19 1.89746 -0.00010 0.00014 -0.00002 0.00012 1.89758 A20 1.88294 -0.00051 -0.00041 -0.00162 -0.00203 1.88092 A21 1.88325 -0.00012 0.00007 -0.00075 -0.00069 1.88256 A22 1.88600 -0.00026 0.00027 -0.00091 -0.00065 1.88535 A23 2.04809 0.00047 0.00027 0.00103 0.00130 2.04939 A24 2.11153 0.00137 -0.00013 0.00225 0.00209 2.11362 A25 2.12354 -0.00183 -0.00014 -0.00324 -0.00337 2.12017 A26 2.11699 0.00107 -0.00025 0.00207 0.00182 2.11881 A27 2.05617 0.00027 0.00033 0.00037 0.00070 2.05687 A28 2.11002 -0.00134 -0.00007 -0.00241 -0.00252 2.10750 A29 2.09249 0.00087 0.00066 0.00072 0.00132 2.09382 A30 2.14551 -0.00114 -0.00085 -0.00220 -0.00311 2.14240 A31 2.04499 0.00028 0.00038 0.00169 0.00198 2.04697 A32 2.15179 -0.00055 0.00032 -0.00148 -0.00120 2.15059 A33 2.06862 0.00048 -0.00005 0.00227 0.00218 2.07080 A34 2.06278 0.00006 -0.00023 -0.00078 -0.00107 2.06170 A35 2.16618 0.00030 -0.00014 0.00051 0.00036 2.16654 A36 2.02648 0.00033 -0.00028 0.00130 0.00102 2.02750 A37 2.09048 -0.00063 0.00045 -0.00189 -0.00145 2.08903 D1 -2.79753 -0.00095 0.00607 0.01448 0.02055 -2.77697 D2 -0.70122 -0.00032 0.00815 0.01852 0.02664 -0.67458 D3 1.38226 -0.00037 0.00554 0.01697 0.02253 1.40478 D4 2.99407 0.00030 -0.00270 -0.00848 -0.01118 2.98289 D5 0.91323 0.00030 -0.00247 -0.00658 -0.00905 0.90418 D6 -1.16679 0.00016 -0.00194 -0.00856 -0.01051 -1.17729 D7 0.01120 0.00027 -0.00083 0.00537 0.00454 0.01575 D8 -3.12675 -0.00035 0.00130 -0.00218 -0.00089 -3.12764 D9 -3.12661 -0.00035 -0.00110 -0.00997 -0.01109 -3.13770 D10 0.00674 -0.00012 -0.00119 -0.00441 -0.00559 0.00115 D11 -0.00861 0.00009 0.00088 0.00487 0.00575 -0.00286 D12 3.12262 -0.00016 0.00312 -0.00332 -0.00022 3.12240 D13 1.86010 0.00075 0.01439 0.07903 0.09343 1.95353 D14 -1.25973 0.00052 0.00741 0.06688 0.07432 -1.18541 D15 -0.26261 0.00042 0.01407 0.07839 0.09243 -0.17018 D16 2.90075 0.00019 0.00709 0.06624 0.07332 2.97407 D17 -2.30653 0.00005 0.01451 0.07559 0.09010 -2.21643 D18 0.85683 -0.00019 0.00753 0.06344 0.07099 0.92781 D19 2.21061 0.00053 0.01431 0.08518 0.09949 2.31011 D20 -0.92949 0.00062 0.00930 0.07406 0.08337 -0.84612 D21 -1.97884 0.00045 0.01352 0.08392 0.09744 -1.88140 D22 1.16424 0.00055 0.00851 0.07280 0.08132 1.24556 D23 0.08377 0.00064 0.01422 0.08555 0.09977 0.18355 D24 -3.05633 0.00074 0.00921 0.07444 0.08365 -2.97268 D25 2.07220 0.00005 -0.00060 -0.00137 -0.00197 2.07023 D26 -1.06109 -0.00019 -0.00052 -0.00700 -0.00752 -1.06861 D27 -2.09126 0.00008 -0.00117 -0.00120 -0.00237 -2.09363 D28 1.05864 -0.00017 -0.00109 -0.00684 -0.00792 1.05072 D29 -0.00804 0.00011 -0.00084 -0.00086 -0.00170 -0.00973 D30 -3.14132 -0.00013 -0.00075 -0.00649 -0.00725 3.13462 D31 -3.12459 -0.00064 -0.00013 -0.01264 -0.01278 -3.13737 D32 0.01326 0.00001 -0.00233 -0.00486 -0.00719 0.00607 D33 0.00840 -0.00039 -0.00021 -0.00681 -0.00703 0.00136 D34 -3.13694 0.00026 -0.00241 0.00097 -0.00144 -3.13838 D35 -0.01358 0.00055 -0.00273 0.00942 0.00665 -0.00693 D36 3.10747 0.00076 0.00383 0.02084 0.02467 3.13215 D37 3.13163 -0.00007 -0.00062 0.00190 0.00125 3.13288 D38 -0.03050 0.00013 0.00594 0.01332 0.01927 -0.01123 D39 0.00844 0.00019 -0.00428 -0.01188 -0.01617 -0.00773 D40 -3.13464 0.00009 0.00072 -0.00080 -0.00012 -3.13476 D41 -3.11194 -0.00005 -0.01108 -0.02371 -0.03479 3.13645 D42 0.02816 -0.00014 -0.00609 -0.01263 -0.01874 0.00942 D43 3.13069 -0.00003 0.00766 0.01451 0.02216 -3.13034 D44 -0.00019 0.00022 0.00535 0.02297 0.02831 0.02812 D45 -0.00949 0.00006 0.00290 0.00398 0.00686 -0.00263 D46 -3.14036 0.00031 0.00060 0.01243 0.01302 -3.12735 Item Value Threshold Converged? Maximum Force 0.006534 0.002500 NO RMS Force 0.000876 0.001667 YES Maximum Displacement 0.177695 0.010000 NO RMS Displacement 0.051816 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.972045 0.000000 3 O 3.695573 5.866867 0.000000 4 N 4.991473 4.115702 3.650332 0.000000 5 C 1.429176 4.179726 2.802538 4.325189 0.000000 6 C 3.211048 1.426904 4.945265 3.765127 3.049656 7 C 5.862131 6.314269 2.911539 2.436286 5.063547 8 C 4.613357 4.867188 2.426355 1.340581 3.820482 9 C 3.420784 4.665995 1.378867 2.389642 2.523847 10 C 2.396416 3.577226 2.381148 2.812912 1.512848 11 C 3.084631 2.382502 3.647620 2.416054 2.559473 12 C 4.357080 2.838786 4.083461 1.334658 3.818720 13 H 0.969396 4.854867 4.081600 5.875244 1.953824 14 H 4.508431 0.969702 6.718683 5.015941 4.790141 15 H 4.611440 6.552140 0.966872 3.772552 3.763760 16 H 2.090172 5.241802 2.295420 4.776485 1.093690 17 H 2.089278 4.225851 3.626058 4.816159 1.102502 18 H 4.067583 2.083441 5.501158 4.121848 3.655750 19 H 2.498710 2.087466 4.970592 4.565007 2.575736 20 H 5.916358 6.746975 2.939722 3.172737 5.300988 21 H 6.270206 7.010476 2.928110 3.180928 5.289140 22 H 6.676996 6.548749 3.976123 2.481207 5.920359 23 H 5.117605 2.607148 5.168287 2.058453 4.707530 6 7 8 9 10 6 C 0.000000 7 C 5.777479 0.000000 8 C 4.270878 1.508526 0.000000 9 C 3.815995 2.540886 1.403410 0.000000 10 C 2.565166 3.828527 2.438012 1.401213 0.000000 11 C 1.512852 4.270101 2.761939 2.394069 1.402390 12 C 2.505726 3.668207 2.300338 2.704617 2.403529 13 H 4.084352 6.525451 5.375308 4.094330 3.205618 14 H 1.950081 7.251932 5.794419 5.548773 4.378657 15 H 5.709745 2.376856 2.438385 1.922529 3.184410 16 H 4.111014 4.983229 3.984732 2.585656 2.138386 17 H 2.919476 5.763520 4.471399 3.275602 2.148424 18 H 1.103689 6.196444 4.723804 4.366246 3.191545 19 H 1.095819 6.316541 4.821189 4.066250 2.679556 20 H 6.294460 1.099519 2.175800 2.889278 4.211209 21 H 6.294956 1.099444 2.176283 2.883323 4.205809 22 H 6.172219 1.091418 2.126935 3.419368 4.564929 23 H 2.690599 4.494664 3.264150 3.789571 3.391673 11 12 13 14 15 11 C 0.000000 12 C 1.399784 0.000000 13 H 4.019566 5.301180 0.000000 14 H 3.216108 3.709614 5.307158 0.000000 15 H 4.315628 4.486311 4.991150 7.442635 0.000000 16 H 3.432615 4.537080 2.214170 5.879185 3.239232 17 H 2.822247 4.141072 2.459868 4.667493 4.567967 18 H 2.143379 2.871772 4.869047 2.267685 6.239653 19 H 2.158643 3.413493 3.251016 2.371850 5.837471 20 H 4.800164 4.325556 6.501198 7.708916 2.265260 21 H 4.803393 4.333801 6.851381 7.916152 2.262963 22 H 4.718165 3.815082 7.408689 7.471555 3.467443 23 H 2.154724 1.085443 6.080488 3.350370 5.546638 16 17 18 19 20 16 H 0.000000 17 H 1.769319 0.000000 18 H 4.653539 3.236989 0.000000 19 H 3.661332 2.331271 1.776495 0.000000 20 H 5.121314 6.145984 6.857800 6.731180 0.000000 21 H 5.043827 5.890010 6.597327 6.774723 1.776385 22 H 5.955394 6.565429 6.523203 6.852136 1.770970 23 H 5.516678 4.907240 2.869659 3.745703 5.173299 21 22 23 21 H 0.000000 22 H 1.772704 0.000000 23 H 5.190511 4.425966 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.663912 2.216425 -0.721048 2 8 0 -2.896592 -1.555400 -0.545031 3 8 0 1.915677 1.744256 0.066903 4 7 0 1.178492 -1.829341 -0.037438 5 6 0 -0.855052 1.959399 0.428834 6 6 0 -2.374146 -0.684826 0.457569 7 6 0 3.360543 -0.764809 -0.239716 8 6 0 1.865831 -0.678511 -0.055217 9 6 0 1.215400 0.556658 0.089200 10 6 0 -0.173526 0.618906 0.263580 11 6 0 -0.875301 -0.595230 0.272754 12 6 0 -0.145947 -1.780166 0.119901 13 1 0 -1.816610 3.172798 -0.763012 14 1 0 -3.827727 -1.719386 -0.329582 15 1 0 2.852856 1.551114 -0.071779 16 1 0 -0.095375 2.735304 0.559295 17 1 0 -1.472712 1.947387 1.341995 18 1 0 -2.588837 -1.088722 1.462012 19 1 0 -2.831943 0.308646 0.392340 20 1 0 3.695371 -0.252328 -1.153059 21 1 0 3.909042 -0.331028 0.608672 22 1 0 3.643204 -1.815714 -0.322735 23 1 0 -0.664898 -2.733463 0.109894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818178 0.7754030 0.5099033 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.1544677507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.854378601 A.U. after 12 cycles Convg = 0.9752D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004133783 RMS 0.000664364 Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.84D+00 RLast= 3.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00505 0.01068 0.01270 0.01371 Eigenvalues --- 0.01465 0.01495 0.01640 0.01916 0.02081 Eigenvalues --- 0.02200 0.02355 0.02956 0.03540 0.06639 Eigenvalues --- 0.06819 0.07192 0.07594 0.07617 0.07636 Eigenvalues --- 0.11260 0.11503 0.13946 0.14111 0.15772 Eigenvalues --- 0.15947 0.16004 0.16018 0.16053 0.16172 Eigenvalues --- 0.17340 0.21134 0.22048 0.23422 0.24345 Eigenvalues --- 0.24807 0.25028 0.25444 0.26360 0.30351 Eigenvalues --- 0.32784 0.33381 0.34410 0.34483 0.34582 Eigenvalues --- 0.34717 0.34790 0.35025 0.35432 0.35988 Eigenvalues --- 0.39446 0.40784 0.41709 0.41888 0.43068 Eigenvalues --- 0.44940 0.46455 0.51332 0.51463 0.52484 Eigenvalues --- 0.54394 0.62657 0.775111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.96173 -2.45483 0.02039 0.47271 Cosine: 0.932 > 0.710 Length: 0.919 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.09305367 RMS(Int)= 0.01143902 Iteration 2 RMS(Cart)= 0.01850274 RMS(Int)= 0.00028298 Iteration 3 RMS(Cart)= 0.00036348 RMS(Int)= 0.00005990 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005990 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70075 0.00100 0.00587 0.00511 0.01098 2.71173 R2 1.83189 -0.00018 -0.00260 0.00039 -0.00221 1.82969 R3 2.69646 0.00079 0.00776 0.00125 0.00901 2.70547 R4 1.83247 -0.00024 -0.00085 -0.00061 -0.00146 1.83101 R5 2.60568 -0.00413 -0.01224 -0.00954 -0.02178 2.58390 R6 1.82712 0.00196 0.00001 -0.00147 -0.00146 1.82567 R7 2.53333 -0.00143 -0.00530 -0.00247 -0.00777 2.52556 R8 2.52214 0.00032 0.00174 0.00134 0.00310 2.52524 R9 2.85887 -0.00004 -0.00051 0.00263 0.00212 2.86099 R10 2.06677 0.00023 0.00324 -0.00153 0.00171 2.06849 R11 2.08343 -0.00024 -0.00105 0.00045 -0.00060 2.08283 R12 2.85888 -0.00004 0.00192 -0.00174 0.00018 2.85905 R13 2.08567 0.00008 0.00064 0.00065 0.00130 2.08697 R14 2.07080 0.00014 -0.00298 -0.00036 -0.00334 2.06746 R15 2.85070 0.00096 0.00401 -0.00151 0.00250 2.85320 R16 2.07779 0.00023 0.00150 -0.00014 0.00136 2.07915 R17 2.07765 0.00031 0.00190 -0.00032 0.00159 2.07923 R18 2.06248 0.00008 0.00027 0.00002 0.00029 2.06277 R19 2.65206 0.00095 0.00484 0.00118 0.00600 2.65806 R20 2.64791 0.00038 -0.00147 0.00163 0.00013 2.64804 R21 2.65013 -0.00060 0.00455 -0.00008 0.00446 2.65460 R22 2.64521 -0.00051 -0.00151 -0.00063 -0.00212 2.64309 R23 2.05119 0.00102 0.00201 -0.00196 0.00005 2.05124 A1 1.87696 -0.00027 -0.00319 -0.00096 -0.00415 1.87282 A2 1.87406 -0.00018 -0.00172 -0.00308 -0.00480 1.86926 A3 1.89920 -0.00026 0.00390 -0.00366 0.00023 1.89944 A4 2.07000 -0.00046 -0.00325 0.00181 -0.00151 2.06848 A5 1.90332 -0.00037 0.00760 0.00609 0.01372 1.91704 A6 1.94068 0.00034 -0.00840 -0.00073 -0.00913 1.93155 A7 1.92974 -0.00022 -0.00612 -0.00582 -0.01198 1.91777 A8 1.90576 0.00020 0.00246 0.00234 0.00485 1.91060 A9 1.91049 -0.00010 -0.00095 0.00099 0.00006 1.91055 A10 1.87347 0.00016 0.00535 -0.00292 0.00236 1.87583 A11 1.88919 0.00037 0.00475 0.00406 0.00883 1.89802 A12 1.92300 -0.00012 -0.00204 -0.00219 -0.00422 1.91878 A13 1.93729 0.00005 -0.00251 0.00059 -0.00192 1.93537 A14 1.90241 -0.00001 -0.00599 0.00035 -0.00564 1.89677 A15 1.93150 -0.00055 0.00078 -0.00474 -0.00397 1.92753 A16 1.88040 0.00027 0.00481 0.00185 0.00665 1.88705 A17 1.95699 0.00019 0.00180 0.00021 0.00200 1.95899 A18 1.95775 0.00035 0.00590 -0.00245 0.00345 1.96120 A19 1.89758 -0.00006 -0.00006 0.00102 0.00095 1.89853 A20 1.88092 -0.00027 -0.00362 -0.00035 -0.00397 1.87694 A21 1.88256 -0.00007 -0.00171 0.00108 -0.00064 1.88193 A22 1.88535 -0.00018 -0.00275 0.00064 -0.00211 1.88324 A23 2.04939 0.00032 0.00266 0.00193 0.00462 2.05401 A24 2.11362 0.00103 0.00609 0.00085 0.00684 2.12046 A25 2.12017 -0.00135 -0.00869 -0.00280 -0.01145 2.10872 A26 2.11881 0.00040 0.00643 -0.00463 0.00186 2.12067 A27 2.05687 0.00066 -0.00081 0.00620 0.00544 2.06231 A28 2.10750 -0.00106 -0.00565 -0.00155 -0.00733 2.10017 A29 2.09382 0.00123 -0.00626 0.00653 0.00016 2.09398 A30 2.14240 -0.00130 0.00322 -0.00593 -0.00282 2.13958 A31 2.04697 0.00007 0.00314 -0.00059 0.00228 2.04925 A32 2.15059 -0.00156 0.00242 -0.00901 -0.00678 2.14382 A33 2.07080 0.00112 -0.00035 0.00635 0.00581 2.07661 A34 2.06170 0.00044 -0.00232 0.00246 -0.00013 2.06157 A35 2.16654 -0.00002 0.00259 -0.00297 -0.00043 2.16611 A36 2.02750 0.00041 0.00286 0.00143 0.00429 2.03179 A37 2.08903 -0.00039 -0.00562 0.00182 -0.00380 2.08523 D1 -2.77697 -0.00086 -0.00959 -0.02685 -0.03643 -2.81340 D2 -0.67458 -0.00063 -0.00672 -0.02042 -0.02723 -0.70181 D3 1.40478 -0.00035 -0.00944 -0.02834 -0.03771 1.36707 D4 2.98289 0.00043 0.00267 0.00949 0.01215 2.99504 D5 0.90418 0.00029 0.00825 0.00789 0.01614 0.92032 D6 -1.17729 0.00001 0.00517 0.00663 0.01180 -1.16549 D7 0.01575 0.00020 0.01202 0.00075 0.01280 0.02854 D8 -3.12764 -0.00009 -0.00664 0.01310 0.00643 -3.12121 D9 -3.13770 -0.00008 -0.02367 0.00974 -0.01394 3.13155 D10 0.00115 -0.00001 -0.01044 -0.00118 -0.01160 -0.01045 D11 -0.00286 -0.00002 0.01232 -0.00494 0.00735 0.00449 D12 3.12240 -0.00010 -0.00231 0.01497 0.01264 3.13504 D13 1.95353 0.00042 0.07650 0.02065 0.09711 2.05064 D14 -1.18541 0.00044 0.04953 0.01466 0.06419 -1.12121 D15 -0.17018 0.00011 0.08037 0.01630 0.09667 -0.07351 D16 2.97407 0.00012 0.05340 0.01032 0.06375 3.03782 D17 -2.21643 -0.00014 0.07308 0.01790 0.09097 -2.12547 D18 0.92781 -0.00013 0.04611 0.01192 0.05805 0.98586 D19 2.31011 0.00049 0.14031 0.11702 0.25734 2.56745 D20 -0.84612 0.00060 0.11797 0.10073 0.21870 -0.62742 D21 -1.88140 0.00055 0.13719 0.11696 0.25414 -1.62726 D22 1.24556 0.00065 0.11485 0.10067 0.21550 1.46106 D23 0.18355 0.00054 0.13985 0.11661 0.25647 0.44002 D24 -2.97268 0.00064 0.11751 0.10033 0.21783 -2.75485 D25 2.07023 0.00000 -0.00044 -0.00531 -0.00576 2.06446 D26 -1.06861 -0.00007 -0.01379 0.00565 -0.00812 -1.07673 D27 -2.09363 0.00005 0.00043 -0.00739 -0.00697 -2.10060 D28 1.05072 -0.00002 -0.01292 0.00357 -0.00933 1.04139 D29 -0.00973 0.00001 0.00062 -0.00744 -0.00683 -0.01657 D30 3.13462 -0.00007 -0.01273 0.00352 -0.00919 3.12542 D31 -3.13737 -0.00022 -0.03281 0.01691 -0.01584 3.12997 D32 0.00607 0.00008 -0.01358 0.00420 -0.00936 -0.00329 D33 0.00136 -0.00015 -0.01899 0.00555 -0.01340 -0.01204 D34 -3.13838 0.00015 0.00024 -0.00716 -0.00691 3.13789 D35 -0.00693 0.00019 0.02766 -0.01909 0.00866 0.00173 D36 3.13215 0.00018 0.05335 -0.01343 0.03990 -3.11114 D37 3.13288 -0.00010 0.00912 -0.00684 0.00238 3.13526 D38 -0.01123 -0.00011 0.03482 -0.00118 0.03362 0.02239 D39 -0.00773 0.00019 -0.02851 -0.01472 -0.04308 -0.05081 D40 -3.13476 0.00008 -0.00634 0.00146 -0.00480 -3.13957 D41 3.13645 0.00020 -0.05460 -0.02056 -0.07521 3.06124 D42 0.00942 0.00009 -0.03243 -0.00439 -0.03692 -0.02751 D43 -3.13034 -0.00010 0.03114 0.02336 0.05454 -3.07580 D44 0.02812 -0.00003 0.04620 0.00280 0.04902 0.07715 D45 -0.00263 -0.00002 0.00988 0.00781 0.01766 0.01503 D46 -3.12735 0.00005 0.02494 -0.01275 0.01215 -3.11520 Item Value Threshold Converged? Maximum Force 0.004134 0.002500 NO RMS Force 0.000664 0.001667 YES Maximum Displacement 0.445657 0.010000 NO RMS Displacement 0.107593 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.154040 0.000000 3 O 3.787626 5.971606 0.000000 4 N 5.014690 4.080796 3.641852 0.000000 5 C 1.434986 4.305533 2.805062 4.326737 0.000000 6 C 3.172204 1.431671 4.934848 3.768117 3.041153 7 C 5.923914 6.342966 2.897696 2.437400 5.060528 8 C 4.661696 4.889646 2.420379 1.336470 3.821489 9 C 3.479096 4.745090 1.367340 2.393468 2.525011 10 C 2.413678 3.660219 2.375249 2.813264 1.513969 11 C 3.072200 2.393968 3.642464 2.416221 2.560545 12 C 4.354417 2.770559 4.076560 1.336297 3.819276 13 H 0.968228 5.033648 4.188836 5.902052 1.955299 14 H 4.634518 0.968929 6.788909 4.998105 4.871977 15 H 4.705119 6.645406 0.966101 3.761629 3.765405 16 H 2.089546 5.366379 2.294776 4.784619 1.094597 17 H 2.085584 4.330746 3.574302 4.814096 1.102187 18 H 3.877333 2.085102 5.354368 4.177135 3.474167 19 H 2.408036 2.088919 4.998411 4.549020 2.627726 20 H 5.995777 6.841966 2.936850 3.173080 5.298613 21 H 6.328759 7.006693 2.903959 3.186389 5.284593 22 H 6.735549 6.551640 3.963317 2.486786 5.921192 23 H 5.098071 2.444094 5.161621 2.062628 4.705578 6 7 8 9 10 6 C 0.000000 7 C 5.774620 0.000000 8 C 4.266581 1.509849 0.000000 9 C 3.814981 2.536595 1.406584 0.000000 10 C 2.562598 3.823599 2.435733 1.401285 0.000000 11 C 1.512946 4.268319 2.758696 2.397814 1.404752 12 C 2.509156 3.669662 2.297177 2.709352 2.404501 13 H 4.036961 6.598541 5.430448 4.156328 3.221520 14 H 1.950469 7.274646 5.810649 5.602561 4.431652 15 H 5.698947 2.359347 2.431138 1.911984 3.177913 16 H 4.109015 4.981139 3.990745 2.586652 2.143580 17 H 2.936354 5.727425 4.450060 3.247413 2.149213 18 H 1.104375 6.166527 4.696467 4.275785 3.087842 19 H 1.094052 6.314936 4.818378 4.085520 2.704125 20 H 6.307186 1.100239 2.178936 2.887214 4.206215 21 H 6.276681 1.100283 2.180527 2.876018 4.201275 22 H 6.176635 1.091571 2.128903 3.419029 4.564592 23 H 2.693941 4.500023 3.262692 3.794489 3.391444 11 12 13 14 15 11 C 0.000000 12 C 1.398663 0.000000 13 H 4.005782 5.298729 0.000000 14 H 3.223034 3.672524 5.427578 0.000000 15 H 4.309164 4.477768 5.103703 7.506148 0.000000 16 H 3.441088 4.545848 2.215128 5.961280 3.238309 17 H 2.842709 4.154104 2.437591 4.731920 4.515146 18 H 2.139810 2.963884 4.645461 2.269902 6.109056 19 H 2.154539 3.389704 3.170994 2.365170 5.858354 20 H 4.803374 4.329741 6.594848 7.795356 2.261051 21 H 4.798720 4.335517 6.922465 7.898853 2.232923 22 H 4.721492 3.822060 7.477399 7.479828 3.449812 23 H 2.151409 1.085471 6.059742 3.257103 5.538852 16 17 18 19 20 16 H 0.000000 17 H 1.771329 0.000000 18 H 4.482809 3.035218 0.000000 19 H 3.718176 2.498645 1.779927 0.000000 20 H 5.102800 6.113119 6.834059 6.721174 0.000000 21 H 5.053124 5.838965 6.523165 6.791089 1.775064 22 H 5.957704 6.538779 6.538860 6.847572 1.771266 23 H 5.524112 4.926219 3.047284 3.703680 5.182049 21 22 23 21 H 0.000000 22 H 1.772146 0.000000 23 H 5.195361 4.438285 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.673656 2.264425 -0.735890 2 8 0 -2.927034 -1.678003 -0.358598 3 8 0 1.969422 1.704314 0.136101 4 7 0 1.142042 -1.834943 -0.092354 5 6 0 -0.809703 1.997775 0.378412 6 6 0 -2.382944 -0.604541 0.416854 7 6 0 3.355331 -0.819041 -0.193413 8 6 0 1.855629 -0.705366 -0.060691 9 6 0 1.238567 0.549600 0.090212 10 6 0 -0.154588 0.643556 0.208068 11 6 0 -0.886932 -0.555139 0.196597 12 6 0 -0.185702 -1.754535 0.035401 13 1 0 -1.832874 3.219285 -0.754827 14 1 0 -3.855692 -1.774451 -0.099530 15 1 0 2.903991 1.486465 0.024419 16 1 0 -0.037266 2.768854 0.461600 17 1 0 -1.391166 2.009359 1.314672 18 1 0 -2.576847 -0.779186 1.489954 19 1 0 -2.841734 0.348999 0.138965 20 1 0 3.735029 -0.299371 -1.085768 21 1 0 3.885200 -0.409327 0.679511 22 1 0 3.621233 -1.873967 -0.282598 23 1 0 -0.731981 -2.691801 -0.001458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2680488 0.7740611 0.5026064 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 715.2517274712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.855098087 A.U. after 13 cycles Convg = 0.4274D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003940290 RMS 0.000928926 Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 6.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00335 0.01068 0.01235 0.01372 Eigenvalues --- 0.01459 0.01497 0.01646 0.01920 0.02074 Eigenvalues --- 0.02210 0.02394 0.03058 0.03547 0.06607 Eigenvalues --- 0.06762 0.07168 0.07555 0.07600 0.07704 Eigenvalues --- 0.11337 0.11704 0.13972 0.14183 0.15767 Eigenvalues --- 0.15977 0.16005 0.16024 0.16052 0.16173 Eigenvalues --- 0.17340 0.21312 0.22053 0.23412 0.24213 Eigenvalues --- 0.24827 0.25074 0.25692 0.26812 0.30294 Eigenvalues --- 0.32776 0.33450 0.34407 0.34482 0.34565 Eigenvalues --- 0.34716 0.34782 0.35018 0.35444 0.36046 Eigenvalues --- 0.39782 0.40810 0.41846 0.42081 0.43097 Eigenvalues --- 0.45504 0.47247 0.51329 0.51600 0.52725 Eigenvalues --- 0.54379 0.70590 0.769721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.438 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62165 -1.17341 0.19181 0.35995 Cosine: 0.908 > 0.710 Length: 1.413 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07874779 RMS(Int)= 0.00625827 Iteration 2 RMS(Cart)= 0.00721296 RMS(Int)= 0.00006332 Iteration 3 RMS(Cart)= 0.00005273 RMS(Int)= 0.00005459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71173 -0.00146 0.00308 -0.00013 0.00294 2.71467 R2 1.82969 0.00084 -0.00019 0.00047 0.00028 1.82996 R3 2.70547 -0.00218 0.00157 -0.00155 0.00002 2.70549 R4 1.83101 0.00006 -0.00045 -0.00058 -0.00104 1.82997 R5 2.58390 0.00394 -0.00632 -0.00268 -0.00900 2.57489 R6 1.82567 0.00275 0.00102 0.00216 0.00318 1.82885 R7 2.52556 0.00037 -0.00286 -0.00163 -0.00450 2.52106 R8 2.52524 0.00065 0.00141 0.00173 0.00311 2.52835 R9 2.86099 -0.00128 0.00115 -0.00334 -0.00219 2.85879 R10 2.06849 -0.00050 -0.00034 0.00226 0.00192 2.07041 R11 2.08283 0.00021 -0.00015 -0.00043 -0.00059 2.08225 R12 2.85905 -0.00004 -0.00021 0.00216 0.00195 2.86100 R13 2.08697 -0.00014 0.00028 0.00032 0.00060 2.08756 R14 2.06746 0.00125 -0.00035 0.00100 0.00065 2.06811 R15 2.85320 0.00054 0.00134 0.00260 0.00394 2.85714 R16 2.07915 -0.00011 0.00024 0.00043 0.00067 2.07982 R17 2.07923 -0.00009 0.00035 0.00048 0.00083 2.08006 R18 2.06277 0.00003 0.00027 -0.00004 0.00022 2.06299 R19 2.65806 0.00033 0.00169 0.00277 0.00447 2.66253 R20 2.64804 -0.00005 0.00094 -0.00281 -0.00184 2.64620 R21 2.65460 -0.00160 -0.00013 0.00320 0.00308 2.65767 R22 2.64309 -0.00025 -0.00091 -0.00069 -0.00162 2.64147 R23 2.05124 0.00016 0.00043 0.00003 0.00046 2.05170 A1 1.87282 -0.00037 -0.00149 -0.00285 -0.00434 1.86847 A2 1.86926 0.00026 -0.00186 0.00111 -0.00075 1.86851 A3 1.89944 0.00071 -0.00114 0.00393 0.00280 1.90223 A4 2.06848 0.00018 -0.00051 0.00046 0.00002 2.06850 A5 1.91704 -0.00308 0.00139 -0.00417 -0.00279 1.91425 A6 1.93155 0.00151 0.00015 -0.00358 -0.00341 1.92815 A7 1.91777 0.00131 -0.00402 0.00706 0.00307 1.92083 A8 1.91060 0.00024 0.00106 -0.00222 -0.00119 1.90941 A9 1.91055 0.00027 0.00055 0.00099 0.00154 1.91209 A10 1.87583 -0.00017 0.00080 0.00208 0.00292 1.87875 A11 1.89802 0.00053 0.00378 0.00494 0.00872 1.90674 A12 1.91878 0.00012 -0.00070 0.00162 0.00093 1.91971 A13 1.93537 0.00028 0.00021 0.00172 0.00195 1.93732 A14 1.89677 0.00005 -0.00166 -0.00212 -0.00380 1.89298 A15 1.92753 -0.00082 -0.00433 -0.00140 -0.00575 1.92178 A16 1.88705 -0.00017 0.00260 -0.00488 -0.00231 1.88473 A17 1.95899 -0.00001 0.00048 0.00077 0.00125 1.96024 A18 1.96120 -0.00012 0.00052 0.00215 0.00267 1.96387 A19 1.89853 -0.00002 0.00037 -0.00080 -0.00043 1.89810 A20 1.87694 0.00022 -0.00065 0.00038 -0.00027 1.87667 A21 1.88193 -0.00004 0.00002 -0.00157 -0.00155 1.88038 A22 1.88324 -0.00003 -0.00082 -0.00114 -0.00196 1.88127 A23 2.05401 -0.00032 0.00154 0.00032 0.00181 2.05582 A24 2.12046 -0.00015 0.00243 0.00166 0.00417 2.12463 A25 2.10872 0.00047 -0.00398 -0.00198 -0.00600 2.10272 A26 2.12067 0.00023 -0.00067 0.00614 0.00540 2.12608 A27 2.06231 0.00017 0.00333 -0.00346 -0.00021 2.06211 A28 2.10017 -0.00040 -0.00268 -0.00274 -0.00531 2.09486 A29 2.09398 0.00118 0.00217 -0.00765 -0.00533 2.08865 A30 2.13958 -0.00158 -0.00267 0.00534 0.00282 2.14240 A31 2.04925 0.00041 -0.00013 0.00232 0.00252 2.05177 A32 2.14382 -0.00365 -0.00650 -0.00669 -0.01312 2.13069 A33 2.07661 0.00294 0.00471 0.00776 0.01252 2.08914 A34 2.06157 0.00073 0.00111 -0.00066 0.00062 2.06219 A35 2.16611 -0.00077 -0.00106 -0.00105 -0.00210 2.16401 A36 2.03179 0.00047 0.00229 0.00213 0.00437 2.03617 A37 2.08523 0.00030 -0.00119 -0.00123 -0.00247 2.08277 D1 -2.81340 -0.00061 -0.02317 -0.06447 -0.08766 -2.90106 D2 -0.70181 -0.00136 -0.02093 -0.07230 -0.09315 -0.79496 D3 1.36707 0.00018 -0.02217 -0.06751 -0.08973 1.27734 D4 2.99504 0.00047 0.00778 0.02278 0.03055 3.02559 D5 0.92032 0.00001 0.00793 0.02143 0.02934 0.94966 D6 -1.16549 -0.00003 0.00501 0.02536 0.03039 -1.13510 D7 0.02854 0.00009 0.00575 0.00908 0.01484 0.04338 D8 -3.12121 0.00021 0.00406 0.00099 0.00504 -3.11616 D9 3.13155 0.00023 0.00070 -0.01142 -0.01073 3.12082 D10 -0.01045 0.00019 -0.00185 -0.00163 -0.00350 -0.01395 D11 0.00449 -0.00002 -0.00097 0.00901 0.00809 0.01258 D12 3.13504 -0.00034 0.00224 -0.00714 -0.00484 3.13020 D13 2.05064 -0.00023 0.02895 -0.02836 0.00060 2.05124 D14 -1.12121 0.00036 0.02886 -0.02796 0.00088 -1.12033 D15 -0.07351 -0.00028 0.02715 -0.01983 0.00734 -0.06617 D16 3.03782 0.00031 0.02706 -0.01943 0.00763 3.04544 D17 -2.12547 -0.00038 0.02523 -0.02164 0.00360 -2.12187 D18 0.98586 0.00021 0.02515 -0.02124 0.00389 0.98975 D19 2.56745 0.00018 0.10072 0.10037 0.20106 2.76851 D20 -0.62742 0.00060 0.09183 0.10969 0.20153 -0.42589 D21 -1.62726 0.00066 0.10112 0.10397 0.20504 -1.42221 D22 1.46106 0.00109 0.09222 0.11329 0.20551 1.66657 D23 0.44002 0.00001 0.10071 0.09592 0.19663 0.63665 D24 -2.75485 0.00043 0.09181 0.10524 0.19710 -2.55775 D25 2.06446 -0.00008 -0.00285 0.00269 -0.00016 2.06430 D26 -1.07673 -0.00004 -0.00026 -0.00703 -0.00730 -1.08403 D27 -2.10060 0.00011 -0.00296 0.00531 0.00236 -2.09824 D28 1.04139 0.00015 -0.00037 -0.00441 -0.00478 1.03661 D29 -0.01657 -0.00001 -0.00341 0.00469 0.00128 -0.01529 D30 3.12542 0.00003 -0.00082 -0.00503 -0.00586 3.11957 D31 3.12997 0.00027 0.00115 -0.01357 -0.01245 3.11752 D32 -0.00329 0.00015 0.00284 -0.00530 -0.00250 -0.00579 D33 -0.01204 0.00023 -0.00154 -0.00348 -0.00503 -0.01706 D34 3.13789 0.00011 0.00016 0.00479 0.00492 -3.14038 D35 0.00173 -0.00021 0.00058 0.01339 0.01393 0.01566 D36 -3.11114 -0.00074 0.00071 0.01295 0.01364 -3.09750 D37 3.13526 -0.00009 -0.00107 0.00544 0.00437 3.13963 D38 0.02239 -0.00062 -0.00094 0.00500 0.00408 0.02648 D39 -0.05081 0.00064 -0.01029 0.01096 0.00067 -0.05015 D40 -3.13957 0.00016 -0.00154 0.00147 -0.00015 -3.13972 D41 3.06124 0.00123 -0.01049 0.01118 0.00082 3.06206 D42 -0.02751 0.00075 -0.00174 0.00169 0.00000 -0.02751 D43 -3.07580 -0.00073 0.01126 -0.01778 -0.00640 -3.08220 D44 0.07715 -0.00040 0.00792 -0.00120 0.00682 0.08396 D45 0.01503 -0.00047 0.00272 -0.00911 -0.00639 0.00864 D46 -3.11520 -0.00014 -0.00062 0.00748 0.00682 -3.10838 Item Value Threshold Converged? Maximum Force 0.003940 0.002500 NO RMS Force 0.000929 0.001667 YES Maximum Displacement 0.414931 0.010000 NO RMS Displacement 0.079794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.293767 0.000000 3 O 3.783209 6.015882 0.000000 4 N 5.009528 4.060138 3.641119 0.000000 5 C 1.436542 4.374627 2.794367 4.324656 0.000000 6 C 3.157590 1.431681 4.922808 3.776075 3.029541 7 C 5.917593 6.350476 2.897825 2.438556 5.054298 8 C 4.654917 4.894827 2.421966 1.334087 3.816976 9 C 3.473599 4.780615 1.362575 2.396278 2.519273 10 C 2.411607 3.703420 2.370194 2.812420 1.512808 11 C 3.072233 2.402280 3.639701 2.415561 2.562898 12 C 4.353026 2.736117 4.076252 1.337945 3.820097 13 H 0.968374 5.142540 4.225475 5.912555 1.953822 14 H 4.723668 0.968380 6.809725 4.999602 4.904094 15 H 4.699404 6.687708 0.967784 3.765188 3.756678 16 H 2.089280 5.434943 2.279580 4.780396 1.095613 17 H 2.088885 4.356076 3.557835 4.815546 1.101877 18 H 3.705300 2.086013 5.245356 4.252188 3.296809 19 H 2.403211 2.090557 5.023009 4.522150 2.699138 20 H 5.992223 6.891455 2.944486 3.174863 5.295030 21 H 6.322143 6.989156 2.900283 3.188341 5.277133 22 H 6.730917 6.544534 3.963546 2.489270 5.916763 23 H 5.094064 2.359705 5.161649 2.067030 4.705777 6 7 8 9 10 6 C 0.000000 7 C 5.776711 0.000000 8 C 4.266379 1.511934 0.000000 9 C 3.812030 2.536130 1.408951 0.000000 10 C 2.555715 3.821205 2.433225 1.400309 0.000000 11 C 1.513976 4.268035 2.756333 2.400206 1.406380 12 C 2.518517 3.672289 2.296556 2.714016 2.405612 13 H 3.987251 6.628789 5.451182 4.178665 3.228087 14 H 1.949576 7.286862 5.819352 5.623630 4.453201 15 H 5.693107 2.361993 2.437078 1.910868 3.176117 16 H 4.099197 4.970410 3.984134 2.577520 2.142452 17 H 2.928238 5.721317 4.447254 3.242064 2.149087 18 H 1.104691 6.177525 4.703887 4.215129 2.993992 19 H 1.094396 6.305178 4.807402 4.099863 2.731561 20 H 6.311293 1.100591 2.181929 2.889182 4.207185 21 H 6.275683 1.100720 2.184588 2.874680 4.197972 22 H 6.183746 1.091689 2.130498 3.420019 4.563584 23 H 2.706627 4.505556 3.263724 3.799403 3.391843 11 12 13 14 15 11 C 0.000000 12 C 1.397807 0.000000 13 H 3.997896 5.298256 0.000000 14 H 3.230227 3.667658 5.474012 0.000000 15 H 4.310382 4.482131 5.142538 7.530072 0.000000 16 H 3.443414 4.545889 2.237330 5.993387 3.223443 17 H 2.848045 4.157813 2.403641 4.726305 4.502744 18 H 2.138131 3.057813 4.407453 2.280030 6.027445 19 H 2.151553 3.359070 3.142279 2.354992 5.877364 20 H 4.806717 4.335558 6.638503 7.839862 2.267833 21 H 4.797208 4.336720 6.950068 7.886401 2.232731 22 H 4.722541 3.826025 7.505949 7.488050 3.452458 23 H 2.149322 1.085713 6.049411 3.234070 5.544332 16 17 18 19 20 16 H 0.000000 17 H 1.773795 0.000000 18 H 4.308589 2.828737 0.000000 19 H 3.788899 2.642177 1.778966 0.000000 20 H 5.092596 6.109210 6.831026 6.696282 0.000000 21 H 5.042542 5.830203 6.514751 6.808374 1.775523 22 H 5.948622 6.535109 6.589433 6.829234 1.770646 23 H 5.524109 4.930910 3.208763 3.654001 5.189317 21 22 23 21 H 0.000000 22 H 1.771327 0.000000 23 H 5.200186 4.446198 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.617985 2.308811 -0.758179 2 8 0 -2.945103 -1.738974 -0.219078 3 8 0 1.990747 1.676412 0.185111 4 7 0 1.112653 -1.843408 -0.127255 5 6 0 -0.776968 2.014828 0.368728 6 6 0 -2.400320 -0.542994 0.348859 7 6 0 3.344221 -0.861157 -0.170195 8 6 0 1.841723 -0.727786 -0.066976 9 6 0 1.246228 0.538739 0.095647 10 6 0 -0.146249 0.651217 0.191678 11 6 0 -0.899170 -0.535992 0.152326 12 6 0 -0.216752 -1.744622 -0.013150 13 1 0 -1.822906 3.254508 -0.720597 14 1 0 -3.884250 -1.762792 0.015859 15 1 0 2.925725 1.450024 0.079428 16 1 0 0.010600 2.770166 0.466547 17 1 0 -1.370438 2.028953 1.297019 18 1 0 -2.611355 -0.509447 1.432686 19 1 0 -2.843972 0.346258 -0.109513 20 1 0 3.751000 -0.336336 -1.047916 21 1 0 3.864055 -0.472440 0.718769 22 1 0 3.596777 -1.918677 -0.268431 23 1 0 -0.781359 -2.669751 -0.077400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2548778 0.7773530 0.5001605 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 715.0827608658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.855761982 A.U. after 13 cycles Convg = 0.5368D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007042484 RMS 0.001216025 Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.35D+00 RLast= 5.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00241 0.01066 0.01190 0.01369 Eigenvalues --- 0.01441 0.01494 0.01637 0.01904 0.02036 Eigenvalues --- 0.02217 0.02346 0.03031 0.03534 0.06539 Eigenvalues --- 0.06842 0.07144 0.07545 0.07598 0.07670 Eigenvalues --- 0.11361 0.11500 0.13981 0.14192 0.15817 Eigenvalues --- 0.16002 0.16019 0.16029 0.16173 0.16254 Eigenvalues --- 0.17343 0.21424 0.22568 0.23573 0.24576 Eigenvalues --- 0.24766 0.24881 0.25243 0.26660 0.29070 Eigenvalues --- 0.32778 0.33479 0.34401 0.34518 0.34527 Eigenvalues --- 0.34713 0.34748 0.34937 0.35450 0.35657 Eigenvalues --- 0.39748 0.40789 0.41361 0.41921 0.43067 Eigenvalues --- 0.44949 0.46074 0.51291 0.51418 0.52788 Eigenvalues --- 0.54423 0.63292 0.794851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.60937 -2.20372 0.59435 Cosine: 0.967 > 0.840 Length: 1.123 GDIIS step was calculated using 3 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.08536229 RMS(Int)= 0.04160956 Iteration 2 RMS(Cart)= 0.06663247 RMS(Int)= 0.00428841 Iteration 3 RMS(Cart)= 0.00499272 RMS(Int)= 0.00013207 Iteration 4 RMS(Cart)= 0.00001884 RMS(Int)= 0.00013147 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71467 -0.00186 -0.00156 0.00179 0.00023 2.71490 R2 1.82996 0.00101 0.00153 0.00109 0.00262 1.83258 R3 2.70549 -0.00340 -0.00464 -0.00668 -0.01132 2.69416 R4 1.82997 0.00014 -0.00070 -0.00112 -0.00182 1.82816 R5 2.57489 0.00704 -0.00135 -0.00216 -0.00351 2.57138 R6 1.82885 0.00119 0.00522 -0.00090 0.00432 1.83317 R7 2.52106 0.00101 -0.00229 -0.00250 -0.00481 2.51625 R8 2.52835 0.00046 0.00277 0.00264 0.00541 2.53376 R9 2.85879 -0.00085 -0.00418 -0.00064 -0.00482 2.85397 R10 2.07041 -0.00114 0.00181 -0.00158 0.00023 2.07064 R11 2.08225 0.00059 -0.00051 0.00191 0.00140 2.08364 R12 2.86100 -0.00076 0.00264 -0.00290 -0.00026 2.86074 R13 2.08756 -0.00003 0.00017 0.00172 0.00189 2.08945 R14 2.06811 0.00136 0.00264 0.00224 0.00488 2.07299 R15 2.85714 -0.00043 0.00424 -0.00185 0.00239 2.85953 R16 2.07982 -0.00029 0.00023 -0.00018 0.00005 2.07987 R17 2.08006 -0.00041 0.00034 -0.00094 -0.00061 2.07945 R18 2.06299 0.00002 0.00016 0.00002 0.00018 2.06317 R19 2.66253 -0.00060 0.00317 0.00120 0.00435 2.66689 R20 2.64620 0.00077 -0.00266 0.00110 -0.00157 2.64464 R21 2.65767 -0.00227 0.00200 -0.00072 0.00130 2.65897 R22 2.64147 -0.00051 -0.00117 -0.00377 -0.00493 2.63654 R23 2.05170 -0.00055 0.00062 -0.00306 -0.00244 2.04926 A1 1.86847 0.00009 -0.00395 0.00113 -0.00282 1.86565 A2 1.86851 0.00029 0.00143 -0.00016 0.00127 1.86979 A3 1.90223 0.00049 0.00381 -0.00104 0.00277 1.90500 A4 2.06850 0.00056 0.00081 0.00363 0.00450 2.07300 A5 1.91425 -0.00279 -0.01104 -0.00036 -0.01143 1.90282 A6 1.92815 0.00148 -0.00005 0.00243 0.00238 1.93052 A7 1.92083 0.00095 0.01052 -0.00695 0.00355 1.92439 A8 1.90941 0.00049 -0.00419 0.00914 0.00493 1.91434 A9 1.91209 0.00019 0.00213 -0.00443 -0.00232 1.90977 A10 1.87875 -0.00027 0.00288 0.00022 0.00313 1.88188 A11 1.90674 0.00006 0.00768 0.00558 0.01320 1.91994 A12 1.91971 0.00020 0.00349 0.00337 0.00677 1.92648 A13 1.93732 0.00061 0.00373 0.00632 0.01012 1.94744 A14 1.89298 0.00050 -0.00241 0.00489 0.00232 1.89530 A15 1.92178 -0.00098 -0.00602 -0.01192 -0.01801 1.90377 A16 1.88473 -0.00040 -0.00670 -0.00840 -0.01521 1.86952 A17 1.96024 -0.00007 0.00071 0.00059 0.00130 1.96154 A18 1.96387 -0.00063 0.00196 -0.00405 -0.00209 1.96178 A19 1.89810 0.00005 -0.00110 0.00078 -0.00032 1.89778 A20 1.87667 0.00041 0.00168 0.00039 0.00206 1.87873 A21 1.88038 0.00006 -0.00184 0.00066 -0.00118 1.87920 A22 1.88127 0.00021 -0.00166 0.00188 0.00021 1.88148 A23 2.05582 -0.00042 0.00015 0.00109 0.00121 2.05703 A24 2.12463 -0.00091 0.00231 -0.00115 0.00117 2.12580 A25 2.10272 0.00133 -0.00249 0.00015 -0.00237 2.10035 A26 2.12608 -0.00139 0.00662 -0.00728 -0.00068 2.12539 A27 2.06211 0.00116 -0.00311 0.00874 0.00560 2.06770 A28 2.09486 0.00024 -0.00366 -0.00126 -0.00489 2.08998 A29 2.08865 0.00312 -0.00757 0.01553 0.00796 2.09661 A30 2.14240 -0.00314 0.00542 -0.01550 -0.01007 2.13233 A31 2.05177 0.00004 0.00235 -0.00008 0.00238 2.05415 A32 2.13069 -0.00388 -0.01492 -0.02105 -0.03602 2.09467 A33 2.08914 0.00296 0.01457 0.01841 0.03297 2.12210 A34 2.06219 0.00093 0.00094 0.00286 0.00391 2.06610 A35 2.16401 -0.00085 -0.00272 -0.00405 -0.00684 2.15717 A36 2.03617 0.00004 0.00392 -0.00050 0.00323 2.03940 A37 2.08277 0.00081 -0.00150 0.00552 0.00384 2.08661 D1 -2.90106 -0.00076 -0.10423 -0.11759 -0.22184 -3.12290 D2 -0.79496 -0.00100 -0.11671 -0.10491 -0.22158 -1.01654 D3 1.27734 0.00018 -0.10647 -0.10748 -0.21397 1.06337 D4 3.02559 0.00065 0.03660 0.04361 0.08023 3.10582 D5 0.94966 -0.00013 0.03284 0.03222 0.06499 1.01465 D6 -1.13510 -0.00015 0.03656 0.03649 0.07311 -1.06199 D7 0.04338 -0.00008 0.01420 0.00419 0.01843 0.06181 D8 -3.11616 0.00039 0.00375 0.01674 0.02046 -3.09571 D9 3.12082 0.00058 -0.00784 0.01963 0.01183 3.13265 D10 -0.01395 0.00032 0.00110 0.00548 0.00659 -0.00736 D11 0.01258 -0.00024 0.00755 -0.01400 -0.00658 0.00600 D12 3.13020 0.00006 -0.01336 0.03345 0.01979 -3.13320 D13 2.05124 -0.00010 -0.04954 -0.00441 -0.05389 1.99735 D14 -1.12033 0.00050 -0.03206 -0.00681 -0.03894 -1.15927 D15 -0.06617 -0.00049 -0.03983 -0.01296 -0.05273 -0.11890 D16 3.04544 0.00011 -0.02235 -0.01536 -0.03778 3.00766 D17 -2.12187 -0.00056 -0.04213 -0.01600 -0.05806 -2.17993 D18 0.98975 0.00004 -0.02465 -0.01841 -0.04311 0.94664 D19 2.76851 0.00002 0.14892 0.20355 0.35245 3.12096 D20 -0.42589 0.00040 0.16963 0.20860 0.37812 -0.04776 D21 -1.42221 0.00060 0.15617 0.21380 0.36999 -1.05222 D22 1.66657 0.00098 0.17688 0.21886 0.39567 2.06224 D23 0.63665 -0.00015 0.14314 0.19971 0.34299 0.97964 D24 -2.55775 0.00023 0.16385 0.20477 0.36866 -2.18909 D25 2.06430 -0.00007 0.00277 -0.00528 -0.00252 2.06178 D26 -1.08403 0.00018 -0.00604 0.00868 0.00265 -1.08137 D27 -2.09824 -0.00003 0.00693 -0.00732 -0.00040 -2.09864 D28 1.03661 0.00021 -0.00188 0.00664 0.00478 1.04139 D29 -0.01529 -0.00013 0.00534 -0.00698 -0.00164 -0.01693 D30 3.11957 0.00012 -0.00346 0.00698 0.00353 3.12310 D31 3.11752 0.00061 -0.00927 0.01278 0.00350 3.12102 D32 -0.00579 0.00011 0.00134 -0.00010 0.00134 -0.00445 D33 -0.01706 0.00035 -0.00011 -0.00175 -0.00188 -0.01895 D34 -3.14038 -0.00014 0.01050 -0.01463 -0.00404 3.13877 D35 0.01566 -0.00054 0.01508 -0.01226 0.00279 0.01845 D36 -3.09750 -0.00105 -0.00153 -0.00970 -0.01128 -3.10878 D37 3.13963 -0.00009 0.00490 -0.00001 0.00481 -3.13874 D38 0.02648 -0.00060 -0.01171 0.00255 -0.00926 0.01722 D39 -0.05015 0.00046 0.02328 -0.00256 0.02022 -0.02993 D40 -3.13972 0.00002 0.00228 -0.00801 -0.00553 3.13794 D41 3.06206 0.00109 0.04016 -0.00465 0.03493 3.09699 D42 -0.02751 0.00066 0.01916 -0.01010 0.00917 -0.01834 D43 -3.08220 -0.00047 -0.03727 0.01240 -0.02553 -3.10774 D44 0.08396 -0.00076 -0.01586 -0.03616 -0.05256 0.03140 D45 0.00864 -0.00025 -0.01813 0.01651 -0.00149 0.00716 D46 -3.10838 -0.00054 0.00328 -0.03205 -0.02852 -3.13690 Item Value Threshold Converged? Maximum Force 0.007042 0.002500 NO RMS Force 0.001216 0.001667 YES Maximum Displacement 0.693429 0.010000 NO RMS Displacement 0.144527 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.437493 0.000000 3 O 3.752310 6.042198 0.000000 4 N 4.982594 4.074360 3.638991 0.000000 5 C 1.436664 4.377555 2.808426 4.318527 0.000000 6 C 3.111744 1.425690 4.901103 3.791356 2.968972 7 C 5.879510 6.373933 2.896137 2.438423 5.058913 8 C 4.623262 4.915315 2.421916 1.331543 3.817756 9 C 3.443520 4.805971 1.360717 2.396888 2.522123 10 C 2.399867 3.723198 2.371855 2.808532 1.510257 11 C 3.067558 2.408519 3.641864 2.411353 2.554175 12 C 4.338269 2.737208 4.081219 1.340809 3.813329 13 H 0.969760 5.150024 4.312496 5.911035 1.952989 14 H 4.786215 0.967419 6.808233 5.038196 4.857375 15 H 4.661279 6.718593 0.970072 3.765133 3.772057 16 H 2.091156 5.435927 2.309378 4.785956 1.095734 17 H 2.092084 4.225299 3.604217 4.807486 1.102617 18 H 3.327791 2.086388 5.068210 4.390496 2.919084 19 H 2.476947 2.094373 5.077874 4.438139 2.843674 20 H 5.943842 6.967915 2.941972 3.174482 5.299410 21 H 6.290515 6.962281 2.899336 3.186578 5.285190 22 H 6.693588 6.564103 3.962130 2.490300 5.919554 23 H 5.089550 2.349943 5.165257 2.070534 4.696980 6 7 8 9 10 6 C 0.000000 7 C 5.779193 0.000000 8 C 4.266631 1.513199 0.000000 9 C 3.797635 2.537501 1.411256 0.000000 10 C 2.530348 3.820013 2.431067 1.399481 0.000000 11 C 1.513841 4.266834 2.753803 2.401820 1.407067 12 C 2.539869 3.676907 2.299906 2.720734 2.406774 13 H 3.820371 6.684783 5.483963 4.221564 3.230512 14 H 1.944485 7.316747 5.843625 5.631426 4.447212 15 H 5.678582 2.360796 2.439461 1.912734 3.179568 16 H 4.040359 4.991445 3.998861 2.591337 2.143898 17 H 2.833550 5.746477 4.459094 3.261859 2.145712 18 H 1.105690 6.213322 4.729532 4.109182 2.814810 19 H 1.096978 6.259613 4.766552 4.119431 2.790777 20 H 6.300866 1.100620 2.183989 2.889852 4.205452 21 H 6.281808 1.100400 2.183991 2.874948 4.196852 22 H 6.195201 1.091784 2.131439 3.422033 4.562399 23 H 2.745169 4.508912 3.265747 3.804911 3.392948 11 12 13 14 15 11 C 0.000000 12 C 1.395197 0.000000 13 H 3.951057 5.264402 0.000000 14 H 3.236211 3.699557 5.369745 0.000000 15 H 4.314075 4.489295 5.233849 7.539081 0.000000 16 H 3.439156 4.548129 2.310575 5.941450 3.256485 17 H 2.819366 4.136075 2.325799 4.562105 4.555245 18 H 2.140474 3.229805 3.844160 2.304159 5.898767 19 H 2.140247 3.269914 3.120705 2.333661 5.908124 20 H 4.802868 4.337566 6.713386 7.899086 2.258611 21 H 4.797892 4.342337 7.012025 7.878404 2.238915 22 H 4.721051 3.830257 7.550117 7.527690 3.451377 23 H 2.148271 1.084421 6.000601 3.285922 5.549949 16 17 18 19 20 16 H 0.000000 17 H 1.776519 0.000000 18 H 3.929912 2.379968 0.000000 19 H 3.928956 2.852177 1.771960 0.000000 20 H 5.122685 6.133331 6.810562 6.616831 0.000000 21 H 5.059163 5.868815 6.543678 6.819003 1.776630 22 H 5.967536 6.554027 6.694771 6.756762 1.769985 23 H 5.522619 4.896016 3.484506 3.534608 5.193511 21 22 23 21 H 0.000000 22 H 1.771282 0.000000 23 H 5.200960 4.449436 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.542808 2.332448 0.798467 2 8 0 2.959035 -1.790002 -0.032822 3 8 0 -1.994605 1.662332 -0.258645 4 7 0 -1.109453 -1.839997 0.180047 5 6 0 0.791173 1.997271 -0.379118 6 6 0 2.410936 -0.484397 -0.198874 7 6 0 -3.345435 -0.867968 0.141917 8 6 0 -1.840170 -0.732637 0.066853 9 6 0 -1.246700 0.534142 -0.119447 10 6 0 0.146872 0.645401 -0.183672 11 6 0 0.902818 -0.536658 -0.078206 12 6 0 0.225748 -1.742606 0.105745 13 1 0 1.927534 3.209653 0.647032 14 1 0 3.916362 -1.714153 -0.149749 15 1 0 -2.932191 1.437841 -0.151053 16 1 0 0.018466 2.750146 -0.570783 17 1 0 1.454922 1.963326 -1.258919 18 1 0 2.671135 -0.081423 -1.195097 19 1 0 2.806174 0.216886 0.546345 20 1 0 -3.773825 -0.317949 0.993578 21 1 0 -3.844693 -0.510370 -0.771179 22 1 0 -3.596803 -1.922857 0.268471 23 1 0 0.789731 -2.664632 0.193834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533837 0.7780685 0.4998075 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 715.5186751140 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.856962707 A.U. after 15 cycles Convg = 0.7927D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007486271 RMS 0.001016922 Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00234 0.01063 0.01153 0.01376 Eigenvalues --- 0.01414 0.01497 0.01628 0.01861 0.01969 Eigenvalues --- 0.02219 0.02349 0.02924 0.03527 0.06413 Eigenvalues --- 0.06868 0.07147 0.07567 0.07605 0.07689 Eigenvalues --- 0.11304 0.11469 0.13999 0.14154 0.15823 Eigenvalues --- 0.15988 0.16005 0.16037 0.16173 0.16179 Eigenvalues --- 0.17338 0.21459 0.22492 0.23564 0.24317 Eigenvalues --- 0.24788 0.25122 0.26447 0.27038 0.28970 Eigenvalues --- 0.32804 0.33555 0.34402 0.34509 0.34554 Eigenvalues --- 0.34703 0.34730 0.34881 0.35449 0.35485 Eigenvalues --- 0.39598 0.40309 0.40982 0.41897 0.43131 Eigenvalues --- 0.43705 0.45705 0.51288 0.51375 0.52759 Eigenvalues --- 0.54624 0.59809 0.789591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.588 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28421 -0.48794 0.20373 Cosine: 0.979 > 0.840 Length: 1.040 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05737537 RMS(Int)= 0.00344194 Iteration 2 RMS(Cart)= 0.00355629 RMS(Int)= 0.00007221 Iteration 3 RMS(Cart)= 0.00001965 RMS(Int)= 0.00007137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71490 -0.00166 -0.00053 -0.00514 -0.00568 2.70923 R2 1.83258 0.00026 0.00069 0.00080 0.00149 1.83407 R3 2.69416 -0.00219 -0.00322 -0.00810 -0.01132 2.68284 R4 1.82816 0.00055 -0.00030 0.00081 0.00051 1.82866 R5 2.57138 0.00749 0.00084 0.01532 0.01616 2.58754 R6 1.83317 -0.00109 0.00058 0.00175 0.00233 1.83550 R7 2.51625 0.00172 -0.00045 0.00305 0.00256 2.51881 R8 2.53376 -0.00095 0.00090 -0.00183 -0.00091 2.53285 R9 2.85397 -0.00042 -0.00092 -0.00133 -0.00225 2.85172 R10 2.07064 -0.00068 -0.00033 -0.00098 -0.00131 2.06933 R11 2.08364 0.00001 0.00052 0.00008 0.00060 2.08424 R12 2.86074 -0.00146 -0.00047 -0.00327 -0.00374 2.85701 R13 2.08945 -0.00059 0.00041 -0.00161 -0.00119 2.08826 R14 2.07299 0.00075 0.00125 0.00284 0.00410 2.07709 R15 2.85953 -0.00099 -0.00012 -0.00123 -0.00136 2.85817 R16 2.07987 -0.00030 -0.00012 -0.00070 -0.00082 2.07905 R17 2.07945 -0.00030 -0.00034 -0.00069 -0.00103 2.07842 R18 2.06317 -0.00003 0.00001 -0.00011 -0.00010 2.06307 R19 2.66689 -0.00109 0.00033 -0.00225 -0.00197 2.66491 R20 2.64464 -0.00014 -0.00007 -0.00265 -0.00273 2.64191 R21 2.65897 -0.00031 -0.00026 0.00138 0.00116 2.66014 R22 2.63654 -0.00049 -0.00107 -0.00226 -0.00328 2.63326 R23 2.04926 0.00012 -0.00079 0.00211 0.00133 2.05058 A1 1.86565 0.00055 0.00008 0.00579 0.00587 1.87152 A2 1.86979 0.00066 0.00052 0.00632 0.00684 1.87663 A3 1.90500 -0.00002 0.00022 -0.00153 -0.00132 1.90368 A4 2.07300 0.00006 0.00128 -0.00072 0.00055 2.07355 A5 1.90282 -0.00122 -0.00268 -0.00613 -0.00881 1.89401 A6 1.93052 0.00089 0.00137 0.00570 0.00707 1.93760 A7 1.92439 0.00024 0.00038 0.00367 0.00402 1.92840 A8 1.91434 0.00012 0.00164 -0.00082 0.00084 1.91518 A9 1.90977 0.00020 -0.00097 -0.00222 -0.00320 1.90657 A10 1.88188 -0.00022 0.00029 -0.00019 0.00009 1.88197 A11 1.91994 -0.00203 0.00197 -0.01125 -0.00929 1.91065 A12 1.92648 0.00069 0.00173 0.00680 0.00853 1.93500 A13 1.94744 0.00049 0.00248 0.00264 0.00510 1.95254 A14 1.89530 0.00089 0.00143 0.00739 0.00883 1.90413 A15 1.90377 0.00051 -0.00395 -0.00038 -0.00433 1.89944 A16 1.86952 -0.00047 -0.00385 -0.00484 -0.00869 1.86083 A17 1.96154 -0.00030 0.00012 -0.00171 -0.00159 1.95995 A18 1.96178 -0.00034 -0.00114 -0.00120 -0.00234 1.95944 A19 1.89778 0.00003 -0.00000 -0.00079 -0.00080 1.89699 A20 1.87873 0.00029 0.00064 0.00177 0.00241 1.88115 A21 1.87920 0.00020 -0.00002 0.00108 0.00106 1.88026 A22 1.88148 0.00017 0.00046 0.00107 0.00153 1.88301 A23 2.05703 -0.00057 -0.00002 -0.00316 -0.00316 2.05388 A24 2.12580 -0.00089 -0.00052 -0.00253 -0.00311 2.12269 A25 2.10035 0.00146 0.00055 0.00569 0.00627 2.10662 A26 2.12539 -0.00083 -0.00129 -0.00032 -0.00160 2.12380 A27 2.06770 -0.00011 0.00163 -0.00400 -0.00235 2.06536 A28 2.08998 0.00094 -0.00031 0.00435 0.00400 2.09398 A29 2.09661 0.00142 0.00335 0.00281 0.00599 2.10260 A30 2.13233 -0.00086 -0.00344 0.00037 -0.00323 2.12910 A31 2.05415 -0.00056 0.00016 -0.00285 -0.00276 2.05139 A32 2.09467 0.00218 -0.00756 0.00940 0.00143 2.09611 A33 2.12210 -0.00250 0.00682 -0.00922 -0.00281 2.11929 A34 2.06610 0.00032 0.00098 0.00075 0.00150 2.06760 A35 2.15717 0.00013 -0.00152 0.00141 -0.00006 2.15711 A36 2.03940 -0.00064 0.00003 -0.00412 -0.00418 2.03522 A37 2.08661 0.00051 0.00159 0.00274 0.00425 2.09086 D1 -3.12290 -0.00018 -0.04519 -0.04394 -0.08912 3.07117 D2 -1.01654 -0.00026 -0.04400 -0.04533 -0.08936 -1.10590 D3 1.06337 0.00019 -0.04253 -0.03962 -0.08213 0.98124 D4 3.10582 0.00048 0.01658 0.03934 0.05593 -3.12143 D5 1.01465 0.00023 0.01249 0.03304 0.04554 1.06019 D6 -1.06199 0.00006 0.01459 0.03293 0.04750 -1.01449 D7 0.06181 -0.00015 0.00222 -0.00072 0.00149 0.06330 D8 -3.09571 0.00011 0.00479 0.00196 0.00675 -3.08896 D9 3.13265 0.00026 0.00555 0.00628 0.01185 -3.13869 D10 -0.00736 0.00015 0.00259 0.00519 0.00779 0.00043 D11 0.00600 -0.00007 -0.00352 -0.00199 -0.00554 0.00046 D12 -3.13320 -0.00034 0.00661 -0.01732 -0.01074 3.13925 D13 1.99735 0.00011 -0.01544 -0.00326 -0.01872 1.97862 D14 -1.15927 0.00056 -0.01125 0.02300 0.01175 -1.14752 D15 -0.11890 -0.00030 -0.01648 -0.00591 -0.02241 -0.14131 D16 3.00766 0.00016 -0.01229 0.02035 0.00807 3.01573 D17 -2.17993 -0.00023 -0.01724 -0.00388 -0.02111 -2.20104 D18 0.94664 0.00023 -0.01304 0.02238 0.00936 0.95600 D19 3.12096 -0.00025 0.05921 0.04012 0.09937 -3.06286 D20 -0.04776 0.00019 0.06641 0.08086 0.14725 0.09948 D21 -1.05222 -0.00009 0.06338 0.04622 0.10964 -0.94258 D22 2.06224 0.00035 0.07059 0.08696 0.15752 2.21977 D23 0.97964 0.00012 0.05742 0.04433 0.10177 1.08140 D24 -2.18909 0.00055 0.06462 0.08508 0.14965 -2.03943 D25 2.06178 0.00005 -0.00068 0.00384 0.00315 2.06494 D26 -1.08137 0.00015 0.00224 0.00491 0.00716 -1.07421 D27 -2.09864 -0.00005 -0.00059 0.00401 0.00341 -2.09523 D28 1.04139 0.00006 0.00233 0.00508 0.00742 1.04881 D29 -0.01693 -0.00003 -0.00073 0.00408 0.00334 -0.01359 D30 3.12310 0.00008 0.00220 0.00514 0.00735 3.13045 D31 3.12102 0.00036 0.00353 0.01019 0.01377 3.13479 D32 -0.00445 0.00011 0.00089 0.00754 0.00848 0.00403 D33 -0.01895 0.00025 0.00049 0.00908 0.00960 -0.00935 D34 3.13877 0.00000 -0.00215 0.00643 0.00431 -3.14011 D35 0.01845 -0.00026 -0.00205 -0.00023 -0.00220 0.01625 D36 -3.10878 -0.00069 -0.00599 -0.02536 -0.03134 -3.14012 D37 -3.13874 -0.00002 0.00048 0.00237 0.00292 -3.13582 D38 0.01722 -0.00045 -0.00346 -0.02276 -0.02622 -0.00900 D39 -0.02993 0.00045 0.00561 0.03905 0.04474 0.01481 D40 3.13794 0.00007 -0.00154 -0.00024 -0.00167 3.13626 D41 3.09699 0.00091 0.00976 0.06475 0.07443 -3.11177 D42 -0.01834 0.00053 0.00261 0.02546 0.02802 0.00968 D43 -3.10774 -0.00074 -0.00595 -0.05397 -0.05997 3.11548 D44 0.03140 -0.00046 -0.01633 -0.03825 -0.05462 -0.02322 D45 0.00716 -0.00028 0.00088 -0.01374 -0.01284 -0.00569 D46 -3.13690 -0.00000 -0.00950 0.00198 -0.00749 3.13880 Item Value Threshold Converged? Maximum Force 0.007486 0.002500 NO RMS Force 0.001017 0.001667 YES Maximum Displacement 0.261772 0.010000 NO RMS Displacement 0.057576 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.428510 0.000000 3 O 3.736880 6.033195 0.000000 4 N 4.963634 4.055002 3.645518 0.000000 5 C 1.433661 4.364041 2.814870 4.317479 0.000000 6 C 3.063517 1.419700 4.906171 3.786357 2.965470 7 C 5.863963 6.354500 2.904779 2.436617 5.064062 8 C 4.605913 4.898376 2.427351 1.332899 3.819191 9 C 3.427257 4.788079 1.369267 2.395065 2.524166 10 C 2.388928 3.710352 2.376259 2.808602 1.509065 11 C 3.047127 2.394216 3.647249 2.409349 2.551374 12 C 4.317436 2.718686 4.087445 1.340325 3.810344 13 H 0.970549 5.084653 4.346869 5.896608 1.954909 14 H 4.762475 0.967687 6.809161 5.020001 4.855173 15 H 4.643800 6.708205 0.971307 3.771407 3.779143 16 H 2.092973 5.420355 2.320133 4.788670 1.095041 17 H 2.092561 4.199448 3.622198 4.805157 1.102933 18 H 3.147403 2.086714 5.060970 4.445018 2.818627 19 H 2.507654 2.094355 5.098680 4.381101 2.934956 20 H 5.925303 6.950323 2.940862 3.172819 5.302566 21 H 6.280194 6.939994 2.915110 3.182257 5.293302 22 H 6.673436 6.540118 3.970440 2.485806 5.921546 23 H 5.070529 2.336552 5.172142 2.068053 4.695985 6 7 8 9 10 6 C 0.000000 7 C 5.776346 0.000000 8 C 4.264601 1.512480 0.000000 9 C 3.794416 2.540513 1.410212 0.000000 10 C 2.530185 3.821975 2.431733 1.398036 0.000000 11 C 1.511863 4.265808 2.753574 2.399107 1.407683 12 C 2.534635 3.675439 2.301029 2.718226 2.406894 13 H 3.727167 6.704535 5.489008 4.234513 3.224157 14 H 1.944028 7.301658 5.831428 5.621791 4.443330 15 H 5.681952 2.370614 2.444600 1.920294 3.183793 16 H 4.039314 5.003223 4.004447 2.598324 2.142945 17 H 2.851126 5.755740 4.462700 3.267870 2.142564 18 H 1.105059 6.257310 4.765760 4.108058 2.780635 19 H 1.099146 6.218167 4.732944 4.119667 2.827072 20 H 6.281687 1.100187 2.181897 2.890024 4.206294 21 H 6.294374 1.099855 2.181286 2.879932 4.198487 22 H 6.188140 1.091732 2.130188 3.422849 4.561873 23 H 2.743323 4.504663 3.265837 3.803029 3.395233 11 12 13 14 15 11 C 0.000000 12 C 1.393460 0.000000 13 H 3.910979 5.230037 0.000000 14 H 3.227965 3.682008 5.283143 0.000000 15 H 4.318565 4.494905 5.270305 7.537090 0.000000 16 H 3.437681 4.547727 2.350101 5.939616 3.269552 17 H 2.816127 4.130938 2.302626 4.567624 4.575015 18 H 2.144801 3.281011 3.596348 2.327257 5.906240 19 H 2.136950 3.215297 3.120337 2.322616 5.910734 20 H 4.797313 4.333199 6.739764 7.873406 2.253295 21 H 4.799797 4.341474 7.040930 7.874532 2.261781 22 H 4.716622 3.825457 7.558991 7.505642 3.461262 23 H 2.149888 1.085123 5.956938 3.267297 5.555431 16 17 18 19 20 16 H 0.000000 17 H 1.776273 0.000000 18 H 3.846541 2.299242 0.000000 19 H 4.012487 3.000920 1.767486 0.000000 20 H 5.134578 6.140397 6.819500 6.553226 0.000000 21 H 5.072971 5.883193 6.609245 6.810920 1.777405 22 H 5.976725 6.559293 6.751817 6.694988 1.770275 23 H 5.523578 4.892645 3.557084 3.464592 5.185697 21 22 23 21 H 0.000000 22 H 1.771785 0.000000 23 H 5.198359 4.440505 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.539894 2.314281 0.787883 2 8 0 2.938152 -1.795301 -0.088426 3 8 0 -1.994959 1.674624 -0.241646 4 7 0 -1.108527 -1.837702 0.167749 5 6 0 0.797335 1.995084 -0.396221 6 6 0 2.412732 -0.476902 -0.124579 7 6 0 -3.343839 -0.868091 0.149342 8 6 0 -1.840366 -0.728789 0.061244 9 6 0 -1.244092 0.535632 -0.124213 10 6 0 0.147161 0.646709 -0.205333 11 6 0 0.902523 -0.534957 -0.084234 12 6 0 0.226312 -1.739903 0.096254 13 1 0 2.001231 3.151690 0.620914 14 1 0 3.903221 -1.724667 -0.096846 15 1 0 -2.932106 1.451111 -0.118224 16 1 0 0.030015 2.750812 -0.594231 17 1 0 1.466143 1.955288 -1.272334 18 1 0 2.729957 0.048191 -1.043710 19 1 0 2.767214 0.128505 0.721557 20 1 0 -3.764778 -0.316920 1.003410 21 1 0 -3.849273 -0.513900 -0.761024 22 1 0 -3.590283 -1.923501 0.280690 23 1 0 0.787058 -2.664218 0.189509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586281 0.7808526 0.5013332 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2541253447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857362426 A.U. after 12 cycles Convg = 0.6682D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002777527 RMS 0.000558292 Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00278 0.01059 0.01167 0.01328 Eigenvalues --- 0.01437 0.01536 0.01648 0.01880 0.01968 Eigenvalues --- 0.02222 0.02435 0.02918 0.03536 0.06415 Eigenvalues --- 0.06883 0.07167 0.07600 0.07620 0.07701 Eigenvalues --- 0.11204 0.11558 0.13935 0.14117 0.15822 Eigenvalues --- 0.15931 0.16005 0.16033 0.16161 0.16174 Eigenvalues --- 0.17314 0.21764 0.23058 0.23398 0.23809 Eigenvalues --- 0.24937 0.25035 0.25641 0.26543 0.29034 Eigenvalues --- 0.32834 0.33517 0.34412 0.34514 0.34589 Eigenvalues --- 0.34715 0.34801 0.34917 0.35439 0.35657 Eigenvalues --- 0.39291 0.40760 0.41524 0.42717 0.43371 Eigenvalues --- 0.43649 0.45585 0.51310 0.51394 0.52360 Eigenvalues --- 0.54380 0.59879 0.766571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.508 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24049 -0.08329 -0.21597 0.06809 0.91135 DIIS coeff's: -0.92068 Cosine: 0.874 > 0.620 Length: 1.684 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.09436456 RMS(Int)= 0.01825616 Iteration 2 RMS(Cart)= 0.02948066 RMS(Int)= 0.00081509 Iteration 3 RMS(Cart)= 0.00095798 RMS(Int)= 0.00004690 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70923 -0.00030 0.00230 -0.00171 0.00059 2.70981 R2 1.83407 -0.00045 -0.00066 -0.00019 -0.00085 1.83323 R3 2.68284 0.00123 -0.00052 -0.00078 -0.00130 2.68154 R4 1.82866 0.00027 -0.00064 0.00059 -0.00005 1.82861 R5 2.58754 0.00126 -0.00181 0.00964 0.00782 2.59536 R6 1.83550 -0.00231 -0.00075 -0.00161 -0.00236 1.83314 R7 2.51881 0.00088 -0.00206 0.00259 0.00054 2.51935 R8 2.53285 -0.00023 0.00155 0.00001 0.00156 2.53441 R9 2.85172 0.00042 -0.00111 0.00224 0.00113 2.85285 R10 2.06933 -0.00003 0.00021 -0.00217 -0.00196 2.06737 R11 2.08424 -0.00024 0.00074 0.00060 0.00134 2.08558 R12 2.85701 0.00033 -0.00048 0.00040 -0.00008 2.85693 R13 2.08826 -0.00030 0.00057 -0.00112 -0.00055 2.08771 R14 2.07709 -0.00029 -0.00002 0.00047 0.00044 2.07753 R15 2.85817 -0.00067 0.00039 -0.00289 -0.00250 2.85567 R16 2.07905 -0.00005 0.00046 -0.00059 -0.00013 2.07892 R17 2.07842 -0.00007 0.00032 -0.00080 -0.00048 2.07794 R18 2.06307 -0.00004 -0.00004 -0.00020 -0.00024 2.06283 R19 2.66491 -0.00109 0.00224 -0.00370 -0.00146 2.66345 R20 2.64191 0.00041 -0.00230 -0.00022 -0.00253 2.63938 R21 2.66014 0.00001 0.00279 -0.00035 0.00243 2.66257 R22 2.63326 0.00118 -0.00239 0.00232 -0.00007 2.63319 R23 2.05058 -0.00048 -0.00049 -0.00103 -0.00152 2.04906 A1 1.87152 0.00004 -0.00015 0.00331 0.00317 1.87469 A2 1.87663 0.00020 0.00080 0.00341 0.00422 1.88084 A3 1.90368 -0.00059 0.00108 -0.00468 -0.00361 1.90008 A4 2.07355 0.00001 0.00040 0.00082 0.00119 2.07474 A5 1.89401 0.00082 0.00287 0.00369 0.00656 1.90057 A6 1.93760 -0.00018 -0.00193 0.00159 -0.00038 1.93722 A7 1.92840 -0.00052 -0.00327 -0.00060 -0.00389 1.92452 A8 1.91518 -0.00017 0.00427 -0.00121 0.00306 1.91824 A9 1.90657 0.00011 -0.00380 -0.00028 -0.00408 1.90250 A10 1.88197 -0.00006 0.00185 -0.00327 -0.00143 1.88054 A11 1.91065 0.00085 0.00210 0.00376 0.00584 1.91649 A12 1.93500 -0.00057 0.00112 -0.00149 -0.00041 1.93459 A13 1.95254 -0.00054 0.00113 -0.00254 -0.00139 1.95115 A14 1.90413 0.00033 0.00061 0.00737 0.00795 1.91208 A15 1.89944 -0.00008 -0.00371 -0.00532 -0.00903 1.89041 A16 1.86083 0.00001 -0.00143 -0.00175 -0.00318 1.85765 A17 1.95995 -0.00004 0.00052 -0.00068 -0.00016 1.95978 A18 1.95944 -0.00005 0.00107 -0.00238 -0.00132 1.95813 A19 1.89699 -0.00002 -0.00010 -0.00026 -0.00036 1.89662 A20 1.88115 -0.00006 -0.00098 0.00041 -0.00058 1.88056 A21 1.88026 0.00008 -0.00048 0.00157 0.00109 1.88135 A22 1.88301 0.00008 -0.00010 0.00161 0.00151 1.88453 A23 2.05388 0.00013 0.00057 -0.00063 -0.00005 2.05382 A24 2.12269 -0.00054 0.00118 -0.00416 -0.00302 2.11967 A25 2.10662 0.00041 -0.00172 0.00478 0.00306 2.10968 A26 2.12380 -0.00071 0.00089 -0.00488 -0.00400 2.11979 A27 2.06536 -0.00020 0.00103 -0.00061 0.00041 2.06576 A28 2.09398 0.00091 -0.00188 0.00558 0.00363 2.09762 A29 2.10260 -0.00014 0.00422 0.00379 0.00797 2.11057 A30 2.12910 0.00028 -0.00542 -0.00189 -0.00734 2.12175 A31 2.05139 -0.00014 0.00140 -0.00184 -0.00053 2.05086 A32 2.09611 0.00278 -0.00571 0.00816 0.00242 2.09853 A33 2.11929 -0.00215 0.00583 -0.00653 -0.00073 2.11857 A34 2.06760 -0.00062 -0.00005 -0.00144 -0.00156 2.06604 A35 2.15711 0.00037 -0.00064 0.00098 0.00030 2.15741 A36 2.03522 -0.00026 0.00023 -0.00244 -0.00223 2.03299 A37 2.09086 -0.00011 0.00040 0.00150 0.00189 2.09274 D1 3.07117 0.00019 -0.03257 0.00571 -0.02685 3.04432 D2 -1.10590 0.00039 -0.02657 0.00758 -0.01902 -1.12493 D3 0.98124 -0.00014 -0.02773 0.00412 -0.02359 0.95765 D4 -3.12143 0.00043 0.01408 0.03295 0.04704 -3.07440 D5 1.06019 -0.00016 0.01126 0.02228 0.03354 1.09373 D6 -1.01449 0.00055 0.01157 0.02715 0.03872 -0.97577 D7 0.06330 -0.00008 0.00668 -0.00374 0.00299 0.06630 D8 -3.08896 -0.00015 0.00379 0.00539 0.00913 -3.07982 D9 -3.13869 0.00002 -0.00500 0.01150 0.00642 -3.13228 D10 0.00043 0.00003 -0.00214 0.00499 0.00288 0.00331 D11 0.00046 -0.00005 0.00252 -0.00657 -0.00399 -0.00353 D12 3.13925 0.00011 0.00073 0.00816 0.00889 -3.13505 D13 1.97862 0.00037 0.07392 0.06780 0.14170 2.12032 D14 -1.14752 0.00018 0.06568 0.06307 0.12879 -1.01873 D15 -0.14131 0.00018 0.07189 0.06428 0.13612 -0.00519 D16 3.01573 -0.00001 0.06365 0.05955 0.12322 3.13895 D17 -2.20104 0.00029 0.06938 0.06912 0.13848 -2.06256 D18 0.95600 0.00010 0.06114 0.06440 0.12558 1.08158 D19 -3.06286 0.00021 0.16149 0.10852 0.26996 -2.79290 D20 0.09948 0.00002 0.16180 0.09787 0.25967 0.35915 D21 -0.94258 0.00024 0.16456 0.11365 0.27821 -0.66437 D22 2.21977 0.00005 0.16488 0.10300 0.26792 2.48769 D23 1.08140 0.00039 0.16109 0.11268 0.27376 1.35516 D24 -2.03943 0.00020 0.16140 0.10203 0.26347 -1.77597 D25 2.06494 0.00009 -0.00149 0.00117 -0.00033 2.06461 D26 -1.07421 0.00008 -0.00443 0.00763 0.00320 -1.07101 D27 -2.09523 -0.00004 -0.00163 -0.00054 -0.00217 -2.09740 D28 1.04881 -0.00005 -0.00456 0.00591 0.00135 1.05016 D29 -0.01359 0.00002 -0.00115 -0.00018 -0.00134 -0.01493 D30 3.13045 0.00001 -0.00409 0.00628 0.00219 3.13264 D31 3.13479 -0.00010 -0.00732 0.01216 0.00478 3.13957 D32 0.00403 -0.00003 -0.00431 0.00292 -0.00145 0.00258 D33 -0.00935 -0.00009 -0.00429 0.00545 0.00113 -0.00822 D34 -3.14011 -0.00002 -0.00128 -0.00379 -0.00510 3.13798 D35 0.01625 -0.00006 0.00530 -0.02256 -0.01740 -0.00115 D36 -3.14012 0.00013 0.01298 -0.01804 -0.00507 3.13800 D37 -3.13582 -0.00013 0.00237 -0.01365 -0.01139 3.13598 D38 -0.00900 0.00005 0.01005 -0.00914 0.00094 -0.00806 D39 0.01481 -0.00006 -0.00139 0.00200 0.00066 0.01547 D40 3.13626 0.00010 -0.00142 0.01227 0.01065 -3.13627 D41 -3.11177 -0.00024 -0.00939 -0.00264 -0.01189 -3.12366 D42 0.00968 -0.00008 -0.00942 0.00763 -0.00190 0.00778 D43 3.11548 0.00030 0.00285 0.01070 0.01368 3.12916 D44 -0.02322 0.00013 0.00473 -0.00446 0.00038 -0.02284 D45 -0.00569 0.00008 0.00353 0.00010 0.00353 -0.00216 D46 3.13880 -0.00009 0.00541 -0.01506 -0.00977 3.12903 Item Value Threshold Converged? Maximum Force 0.002778 0.002500 NO RMS Force 0.000558 0.001667 YES Maximum Displacement 0.446203 0.010000 NO RMS Displacement 0.117039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.342129 0.000000 3 O 3.850888 6.013496 0.000000 4 N 4.977990 4.087060 3.645965 0.000000 5 C 1.433971 4.313367 2.826269 4.317690 0.000000 6 C 2.931723 1.419012 4.911713 3.786937 2.960734 7 C 5.947392 6.366230 2.904347 2.435658 5.069612 8 C 4.662624 4.909864 2.427553 1.333183 3.823396 9 C 3.495721 4.775130 1.373407 2.392606 2.529263 10 C 2.395285 3.690613 2.378938 2.808105 1.509662 11 C 2.987694 2.398555 3.651297 2.410236 2.547808 12 C 4.283948 2.759194 4.089645 1.341151 3.807845 13 H 0.970101 4.975839 4.456028 5.907223 1.957012 14 H 4.654408 0.967659 6.799420 5.040459 4.820703 15 H 4.763651 6.693301 0.970057 3.767176 3.788595 16 H 2.092185 5.376023 2.329730 4.794442 1.094006 17 H 2.090618 4.154339 3.556613 4.793511 1.103642 18 H 2.724813 2.085604 4.976373 4.502964 2.626764 19 H 2.604858 2.092977 5.218010 4.303580 3.149477 20 H 6.038167 7.001235 2.937365 3.171697 5.309291 21 H 6.360370 6.901494 2.914852 3.181122 5.297959 22 H 6.742239 6.562543 3.969905 2.484163 5.925288 23 H 5.016101 2.413157 5.173418 2.066725 4.692960 6 7 8 9 10 6 C 0.000000 7 C 5.777718 0.000000 8 C 4.267363 1.511158 0.000000 9 C 3.795050 2.540892 1.409437 0.000000 10 C 2.533011 3.821958 2.432450 1.396697 0.000000 11 C 1.511820 4.267124 2.756257 2.398679 1.408969 12 C 2.534050 3.675632 2.302793 2.716285 2.406850 13 H 3.606568 6.783483 5.539684 4.295302 3.229022 14 H 1.946240 7.310526 5.840606 5.615039 4.433581 15 H 5.683288 2.367212 2.440204 1.920644 3.182815 16 H 4.039276 5.012274 4.012145 2.605515 2.144913 17 H 2.939241 5.703437 4.427258 3.224435 2.140620 18 H 1.104767 6.266126 4.774177 4.054538 2.698884 19 H 1.099380 6.207841 4.726736 4.189283 2.935258 20 H 6.283106 1.100117 2.180558 2.889752 4.204273 21 H 6.295191 1.099600 2.178993 2.880288 4.199069 22 H 6.187947 1.091605 2.128671 3.422162 4.561101 23 H 2.743982 4.502373 3.265600 3.800199 3.395516 11 12 13 14 15 11 C 0.000000 12 C 1.393425 0.000000 13 H 3.858246 5.196913 0.000000 14 H 3.231934 3.705356 5.155039 0.000000 15 H 4.318308 4.492358 5.388280 7.529247 0.000000 16 H 3.439784 4.551631 2.358600 5.910029 3.277807 17 H 2.854352 4.149674 2.294191 4.569729 4.505215 18 H 2.150382 3.355958 3.163950 2.341446 5.836625 19 H 2.130421 3.111547 3.262207 2.311108 5.999904 20 H 4.796700 4.331722 6.850584 7.913507 2.245836 21 H 4.802098 4.342714 7.116206 7.845258 2.261727 22 H 4.716822 3.824680 7.623828 7.520594 3.457755 23 H 2.150341 1.084318 5.902734 3.310083 5.551431 16 17 18 19 20 16 H 0.000000 17 H 1.775085 0.000000 18 H 3.695406 2.239631 0.000000 19 H 4.196262 3.353499 1.765343 0.000000 20 H 5.121686 6.093232 6.788089 6.548524 0.000000 21 H 5.102263 5.808647 6.628848 6.831636 1.776765 22 H 5.985512 6.513957 6.790139 6.642588 1.770819 23 H 5.527318 4.925105 3.678272 3.298226 5.183589 21 22 23 21 H 0.000000 22 H 1.772452 0.000000 23 H 5.195811 4.436796 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.703036 2.225559 0.745919 2 8 0 2.892775 -1.816892 -0.301552 3 8 0 -1.974942 1.713929 -0.273911 4 7 0 -1.162974 -1.808291 0.203307 5 6 0 0.837634 1.974796 -0.369639 6 6 0 2.391506 -0.520460 -0.015913 7 6 0 -3.378055 -0.799609 0.111617 8 6 0 -1.871871 -0.688264 0.060542 9 6 0 -1.244767 0.560344 -0.124473 10 6 0 0.148635 0.647192 -0.165117 11 6 0 0.879946 -0.546494 -0.005454 12 6 0 0.175860 -1.735675 0.172712 13 1 0 2.199592 3.035991 0.551680 14 1 0 3.857821 -1.780334 -0.240611 15 1 0 -2.916333 1.505256 -0.167846 16 1 0 0.092525 2.769009 -0.473981 17 1 0 1.421549 1.936291 -1.305366 18 1 0 2.743551 0.211030 -0.765243 19 1 0 2.737471 -0.155342 0.961653 20 1 0 -3.810634 -0.227781 0.945971 21 1 0 -3.852163 -0.448944 -0.816487 22 1 0 -3.646345 -1.848442 0.251516 23 1 0 0.713503 -2.670442 0.286282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2820107 0.7706664 0.5007628 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2906555902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857578398 A.U. after 13 cycles Convg = 0.5757D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005962197 RMS 0.001112699 Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 7.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00217 0.01061 0.01179 0.01291 Eigenvalues --- 0.01422 0.01526 0.01642 0.01869 0.01961 Eigenvalues --- 0.02221 0.02402 0.02916 0.03521 0.06371 Eigenvalues --- 0.06849 0.07172 0.07593 0.07622 0.07714 Eigenvalues --- 0.11293 0.11401 0.13989 0.14158 0.15827 Eigenvalues --- 0.15998 0.16013 0.16031 0.16163 0.16206 Eigenvalues --- 0.17282 0.21705 0.22661 0.23222 0.23684 Eigenvalues --- 0.24856 0.25142 0.25835 0.26914 0.31653 Eigenvalues --- 0.33224 0.33566 0.34395 0.34506 0.34708 Eigenvalues --- 0.34747 0.34854 0.35418 0.35442 0.36066 Eigenvalues --- 0.39277 0.40429 0.40890 0.41957 0.43153 Eigenvalues --- 0.44217 0.45583 0.51240 0.51363 0.52339 Eigenvalues --- 0.54506 0.59804 0.766461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.76430 0.29064 -0.54045 0.48552 Cosine: 0.747 > 0.710 Length: 1.949 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.07109269 RMS(Int)= 0.00376183 Iteration 2 RMS(Cart)= 0.00463207 RMS(Int)= 0.00010725 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00010680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70981 -0.00157 -0.00056 -0.00348 -0.00404 2.70577 R2 1.83323 -0.00031 -0.00099 -0.00021 -0.00120 1.83202 R3 2.68154 0.00198 0.00518 0.00291 0.00810 2.68964 R4 1.82861 0.00040 0.00092 0.00039 0.00131 1.82992 R5 2.59536 -0.00095 0.00075 0.00053 0.00128 2.59664 R6 1.83314 -0.00112 -0.00142 -0.00026 -0.00168 1.83147 R7 2.51935 0.00081 0.00235 0.00080 0.00317 2.52252 R8 2.53441 -0.00160 -0.00305 -0.00071 -0.00377 2.53064 R9 2.85285 -0.00055 0.00195 -0.00180 0.00015 2.85300 R10 2.06737 0.00070 0.00028 0.00077 0.00105 2.06842 R11 2.08558 -0.00032 -0.00096 -0.00014 -0.00110 2.08448 R12 2.85693 0.00011 -0.00006 0.00149 0.00142 2.85835 R13 2.08771 -0.00202 -0.00085 -0.00424 -0.00509 2.08262 R14 2.07753 0.00027 -0.00225 0.00189 -0.00036 2.07717 R15 2.85567 -0.00007 -0.00065 -0.00012 -0.00077 2.85491 R16 2.07892 0.00002 -0.00004 0.00004 -0.00000 2.07892 R17 2.07794 0.00007 0.00035 -0.00008 0.00027 2.07822 R18 2.06283 0.00001 -0.00004 0.00004 0.00000 2.06284 R19 2.66345 -0.00086 -0.00188 -0.00209 -0.00394 2.65951 R20 2.63938 0.00083 0.00121 0.00307 0.00428 2.64366 R21 2.66257 0.00020 -0.00114 -0.00247 -0.00364 2.65893 R22 2.63319 0.00141 0.00223 0.00353 0.00573 2.63892 R23 2.04906 0.00052 0.00162 0.00012 0.00174 2.05080 A1 1.87469 -0.00071 0.00095 -0.00455 -0.00360 1.87108 A2 1.88084 -0.00092 -0.00124 -0.00376 -0.00500 1.87585 A3 1.90008 -0.00017 -0.00057 -0.00102 -0.00158 1.89849 A4 2.07474 -0.00053 -0.00244 -0.00095 -0.00340 2.07134 A5 1.90057 -0.00042 0.00352 -0.00472 -0.00119 1.89937 A6 1.93722 0.00012 -0.00068 0.00207 0.00138 1.93860 A7 1.92452 0.00036 -0.00059 0.00316 0.00262 1.92713 A8 1.91824 -0.00031 -0.00307 -0.00206 -0.00515 1.91310 A9 1.90250 0.00035 0.00191 0.00181 0.00374 1.90623 A10 1.88054 -0.00009 -0.00118 -0.00019 -0.00137 1.87917 A11 1.91649 -0.00312 -0.00829 -0.00214 -0.01036 1.90614 A12 1.93459 0.00110 -0.00272 0.00349 0.00094 1.93554 A13 1.95115 -0.00039 -0.00431 -0.00633 -0.01067 1.94048 A14 1.91208 0.00107 -0.00252 0.00858 0.00617 1.91825 A15 1.89041 0.00212 0.01064 0.00119 0.01175 1.90216 A16 1.85765 -0.00062 0.00766 -0.00456 0.00304 1.86069 A17 1.95978 -0.00007 -0.00068 0.00046 -0.00022 1.95957 A18 1.95813 0.00019 0.00120 -0.00027 0.00092 1.95905 A19 1.89662 0.00004 0.00020 0.00005 0.00025 1.89688 A20 1.88056 -0.00008 -0.00073 -0.00040 -0.00113 1.87943 A21 1.88135 0.00000 0.00037 0.00012 0.00049 1.88184 A22 1.88453 -0.00008 -0.00038 0.00003 -0.00034 1.88419 A23 2.05382 -0.00001 -0.00075 0.00074 -0.00001 2.05381 A24 2.11967 0.00007 -0.00003 -0.00093 -0.00092 2.11875 A25 2.10968 -0.00006 0.00077 0.00018 0.00095 2.11063 A26 2.11979 0.00033 0.00119 -0.00193 -0.00076 2.11903 A27 2.06576 -0.00084 -0.00294 0.00007 -0.00289 2.06288 A28 2.09762 0.00050 0.00174 0.00184 0.00359 2.10121 A29 2.11057 -0.00311 -0.00541 -0.00485 -0.01019 2.10038 A30 2.12175 0.00346 0.00644 0.00501 0.01152 2.13327 A31 2.05086 -0.00035 -0.00118 -0.00016 -0.00133 2.04953 A32 2.09853 0.00596 0.01699 0.01024 0.02744 2.12597 A33 2.11857 -0.00517 -0.01599 -0.00807 -0.02384 2.09472 A34 2.06604 -0.00079 -0.00145 -0.00221 -0.00357 2.06247 A35 2.15741 0.00110 0.00324 0.00238 0.00564 2.16305 A36 2.03299 -0.00043 -0.00128 -0.00047 -0.00163 2.03136 A37 2.09274 -0.00068 -0.00208 -0.00207 -0.00403 2.08871 D1 3.04432 0.00047 0.10914 -0.02956 0.07958 3.12390 D2 -1.12493 -0.00011 0.10716 -0.03390 0.07327 -1.05165 D3 0.95765 0.00009 0.10493 -0.03077 0.07415 1.03181 D4 -3.07440 0.00030 -0.04697 0.05160 0.00455 -3.06984 D5 1.09373 0.00031 -0.03696 0.03999 0.00308 1.09681 D6 -0.97577 0.00061 -0.04201 0.04754 0.00556 -0.97021 D7 0.06630 0.00001 -0.00957 0.00337 -0.00624 0.06006 D8 -3.07982 -0.00027 -0.01171 -0.00237 -0.01404 -3.09387 D9 -3.13228 -0.00025 -0.00660 0.00257 -0.00406 -3.13634 D10 0.00331 -0.00013 -0.00345 0.00244 -0.00103 0.00228 D11 -0.00353 0.00014 0.00383 -0.00358 0.00035 -0.00318 D12 -3.13505 0.00012 -0.01229 0.01490 0.00289 -3.13215 D13 2.12032 -0.00015 -0.00826 0.01285 0.00458 2.12490 D14 -1.01873 -0.00025 -0.01080 0.00959 -0.00116 -1.01989 D15 -0.00519 0.00017 -0.00771 0.01460 0.00684 0.00165 D16 3.13895 0.00007 -0.01026 0.01133 0.00110 3.14005 D17 -2.06256 0.00024 -0.00561 0.01495 0.00929 -2.05327 D18 1.08158 0.00015 -0.00815 0.01169 0.00355 1.08513 D19 -2.79290 -0.00066 -0.22929 0.07097 -0.15828 -2.95118 D20 0.35915 -0.00044 -0.23670 0.07539 -0.16121 0.19794 D21 -0.66437 -0.00060 -0.23919 0.07948 -0.15982 -0.82419 D22 2.48769 -0.00039 -0.24660 0.08390 -0.16275 2.32494 D23 1.35516 0.00041 -0.22546 0.07933 -0.14614 1.20902 D24 -1.77597 0.00062 -0.23287 0.08375 -0.14908 -1.92504 D25 2.06461 0.00008 0.00147 0.00324 0.00472 2.06933 D26 -1.07101 -0.00004 -0.00165 0.00338 0.00172 -1.06930 D27 -2.09740 0.00006 0.00089 0.00286 0.00377 -2.09364 D28 1.05016 -0.00007 -0.00223 0.00300 0.00076 1.05092 D29 -0.01493 0.00010 0.00130 0.00277 0.00408 -0.01085 D30 3.13264 -0.00003 -0.00183 0.00291 0.00107 3.13371 D31 3.13957 -0.00029 -0.00207 -0.00545 -0.00753 3.13204 D32 0.00258 -0.00000 0.00015 0.00040 0.00047 0.00305 D33 -0.00822 -0.00016 0.00118 -0.00559 -0.00441 -0.01263 D34 3.13798 0.00013 0.00340 0.00026 0.00359 3.14157 D35 -0.00115 0.00030 0.00263 0.00038 0.00301 0.00186 D36 3.13800 0.00040 0.00495 0.00352 0.00849 -3.13669 D37 3.13598 0.00002 0.00051 -0.00530 -0.00473 3.13124 D38 -0.00806 0.00012 0.00283 -0.00215 0.00076 -0.00730 D39 0.01547 0.00021 -0.00752 0.00858 0.00141 0.01688 D40 -3.13627 -0.00002 0.00008 0.00426 0.00417 -3.13211 D41 -3.12366 0.00012 -0.01006 0.00543 -0.00416 -3.12782 D42 0.00778 -0.00011 -0.00246 0.00111 -0.00140 0.00638 D43 3.12916 -0.00019 0.00588 -0.00249 0.00390 3.13306 D44 -0.02284 -0.00017 0.02243 -0.02156 0.00129 -0.02154 D45 -0.00216 -0.00002 -0.00081 0.00178 0.00088 -0.00128 D46 3.12903 0.00000 0.01574 -0.01730 -0.00172 3.12731 Item Value Threshold Converged? Maximum Force 0.005962 0.002500 NO RMS Force 0.001113 0.001667 YES Maximum Displacement 0.289215 0.010000 NO RMS Displacement 0.070688 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.386773 0.000000 3 O 3.839731 6.031895 0.000000 4 N 4.985873 4.024946 3.645811 0.000000 5 C 1.431834 4.393533 2.812344 4.320673 0.000000 6 C 2.985933 1.423296 4.930552 3.778123 3.009511 7 C 5.945243 6.328583 2.902674 2.436694 5.062463 8 C 4.663016 4.878795 2.425799 1.334859 3.819988 9 C 3.491502 4.777898 1.374083 2.391607 2.523952 10 C 2.392615 3.715473 2.379417 2.811262 1.509740 11 C 2.995774 2.393868 3.649842 2.414808 2.554362 12 C 4.294199 2.694783 4.084816 1.339157 3.812609 13 H 0.969466 5.097447 4.405403 5.915261 1.952229 14 H 4.710841 0.968352 6.823079 4.985396 4.906122 15 H 4.755375 6.696416 0.969170 3.765694 3.774541 16 H 2.091712 5.451267 2.302695 4.785073 1.094559 17 H 2.090170 4.301080 3.537004 4.801079 1.103057 18 H 2.937996 2.087914 5.066927 4.473340 2.800261 19 H 2.551550 2.089147 5.194434 4.351870 3.093303 20 H 6.035684 6.948614 2.936103 3.174210 5.301143 21 H 6.354814 6.894945 2.913129 3.181638 5.288353 22 H 6.743102 6.506252 3.968233 2.484847 5.920432 23 H 5.029747 2.300306 5.169515 2.064686 4.699596 6 7 8 9 10 6 C 0.000000 7 C 5.779499 0.000000 8 C 4.269881 1.510752 0.000000 9 C 3.808052 2.539424 1.407354 0.000000 10 C 2.551708 3.824211 2.435113 1.398965 0.000000 11 C 1.512574 4.269841 2.759332 2.398000 1.407045 12 C 2.520201 3.673166 2.300200 2.710797 2.405229 13 H 3.711730 6.754916 5.524964 4.271502 3.226663 14 H 1.947145 7.277785 5.814604 5.621846 4.459474 15 H 5.697910 2.364097 2.436883 1.919548 3.182880 16 H 4.085104 4.989319 3.995117 2.589857 2.141662 17 H 2.999104 5.695426 4.425558 3.219256 2.142998 18 H 1.102074 6.280441 4.788868 4.116767 2.781120 19 H 1.099188 6.235321 4.751079 4.181483 2.907215 20 H 6.290241 1.100117 2.180046 2.888001 4.206661 21 H 6.297892 1.099745 2.179395 2.880537 4.201382 22 H 6.183887 1.091605 2.128503 3.420434 4.563592 23 H 2.715431 4.501378 3.264256 3.795646 3.393535 11 12 13 14 15 11 C 0.000000 12 C 1.396457 0.000000 13 H 3.887980 5.223059 0.000000 14 H 3.227612 3.651601 5.300388 0.000000 15 H 4.316749 4.486471 5.336582 7.538346 0.000000 16 H 3.440639 4.546320 2.328836 5.994858 3.249558 17 H 2.867989 4.162048 2.316850 4.718937 4.483152 18 H 2.153523 3.307748 3.446709 2.342125 5.911485 19 H 2.139603 3.164333 3.242975 2.300256 5.988995 20 H 4.800587 4.331141 6.810689 7.868932 2.247257 21 H 4.803511 4.339025 7.082930 7.840298 2.254808 22 H 4.720520 3.823233 7.603865 7.468730 3.454680 23 H 2.151366 1.085238 5.941880 3.215171 5.546716 16 17 18 19 20 16 H 0.000000 17 H 1.774172 0.000000 18 H 3.866633 2.403681 0.000000 19 H 4.143366 3.289508 1.765033 0.000000 20 H 5.096278 6.083447 6.831830 6.579074 0.000000 21 H 5.077918 5.795731 6.637974 6.843790 1.776149 22 H 5.964538 6.509827 6.779489 6.685260 1.771138 23 H 5.524763 4.940392 3.584836 3.370274 5.185394 21 22 23 21 H 0.000000 22 H 1.772351 0.000000 23 H 5.192769 4.436781 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.666004 2.273296 0.729373 2 8 0 2.889077 -1.839516 -0.183122 3 8 0 -2.003167 1.688448 -0.239478 4 7 0 -1.119862 -1.824353 0.175170 5 6 0 0.787173 2.014037 -0.370895 6 6 0 2.410607 -0.503138 -0.078576 7 6 0 -3.354508 -0.853949 0.128773 8 6 0 -1.851770 -0.713837 0.061531 9 6 0 -1.249790 0.546472 -0.111347 10 6 0 0.142975 0.663191 -0.172044 11 6 0 0.898468 -0.517012 -0.045052 12 6 0 0.214463 -1.722615 0.124502 13 1 0 2.077990 3.136298 0.570126 14 1 0 3.855752 -1.806816 -0.136490 15 1 0 -2.938738 1.458389 -0.134262 16 1 0 0.012103 2.783320 -0.445253 17 1 0 1.349138 2.012137 -1.320067 18 1 0 2.761580 0.107521 -0.926209 19 1 0 2.784098 -0.017835 0.834223 20 1 0 -3.787326 -0.301552 0.975994 21 1 0 -3.847185 -0.498992 -0.788131 22 1 0 -3.601913 -1.909419 0.256746 23 1 0 0.772509 -2.649297 0.211598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632858 0.7782054 0.4992736 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 715.9729049861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857678638 A.U. after 13 cycles Convg = 0.2704D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003329922 RMS 0.000575930 Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.97D-01 RLast= 4.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00072 0.00244 0.01049 0.01134 0.01198 Eigenvalues --- 0.01428 0.01539 0.01650 0.01871 0.01977 Eigenvalues --- 0.02235 0.02410 0.02912 0.03503 0.06623 Eigenvalues --- 0.06863 0.07179 0.07612 0.07618 0.07760 Eigenvalues --- 0.11180 0.11348 0.14041 0.14131 0.15826 Eigenvalues --- 0.15999 0.16008 0.16046 0.16158 0.16181 Eigenvalues --- 0.17314 0.22218 0.22889 0.23479 0.24513 Eigenvalues --- 0.24859 0.25161 0.26841 0.27259 0.29681 Eigenvalues --- 0.32974 0.33582 0.34315 0.34436 0.34694 Eigenvalues --- 0.34720 0.34897 0.34989 0.35468 0.35595 Eigenvalues --- 0.39263 0.39993 0.41128 0.41898 0.43269 Eigenvalues --- 0.44759 0.45738 0.51319 0.51363 0.52283 Eigenvalues --- 0.54363 0.59462 0.775441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.82329 0.43938 -0.12959 -0.09949 0.37699 DIIS coeff's: -0.35011 0.26886 -0.49409 0.09077 0.07400 Cosine: 0.901 > 0.000 Length: 1.731 GDIIS step was calculated using 10 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.08296927 RMS(Int)= 0.01848962 Iteration 2 RMS(Cart)= 0.02963636 RMS(Int)= 0.00084842 Iteration 3 RMS(Cart)= 0.00099793 RMS(Int)= 0.00003410 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003410 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70577 -0.00002 0.00263 -0.00222 0.00041 2.70618 R2 1.83202 0.00031 -0.00010 0.00054 0.00044 1.83246 R3 2.68964 -0.00008 -0.00221 0.00098 -0.00123 2.68841 R4 1.82992 -0.00031 -0.00086 -0.00000 -0.00087 1.82905 R5 2.59664 -0.00093 -0.00224 -0.00004 -0.00228 2.59436 R6 1.83147 -0.00028 0.00152 -0.00213 -0.00062 1.83085 R7 2.52252 0.00040 -0.00327 0.00210 -0.00117 2.52135 R8 2.53064 0.00008 0.00293 -0.00130 0.00162 2.53226 R9 2.85300 -0.00022 -0.00108 -0.00069 -0.00177 2.85122 R10 2.06842 0.00022 0.00029 0.00049 0.00078 2.06920 R11 2.08448 0.00026 0.00034 0.00077 0.00111 2.08559 R12 2.85835 0.00011 0.00035 -0.00041 -0.00006 2.85829 R13 2.08262 0.00070 0.00105 -0.00140 -0.00035 2.08227 R14 2.07717 -0.00026 0.00062 0.00017 0.00079 2.07796 R15 2.85491 0.00011 0.00182 -0.00158 0.00024 2.85515 R16 2.07892 0.00002 0.00041 -0.00027 0.00014 2.07906 R17 2.07822 0.00005 0.00036 -0.00036 0.00001 2.07822 R18 2.06284 0.00001 0.00010 -0.00004 0.00005 2.06289 R19 2.65951 0.00001 0.00304 -0.00211 0.00093 2.66045 R20 2.64366 -0.00018 -0.00286 0.00170 -0.00116 2.64250 R21 2.65893 -0.00130 0.00343 -0.00320 0.00023 2.65916 R22 2.63892 0.00049 -0.00272 0.00288 0.00016 2.63908 R23 2.05080 -0.00078 -0.00008 -0.00204 -0.00212 2.04868 A1 1.87108 0.00022 -0.00034 -0.00001 -0.00035 1.87073 A2 1.87585 -0.00041 0.00217 -0.00500 -0.00283 1.87302 A3 1.89849 0.00006 0.00090 -0.00055 0.00035 1.89885 A4 2.07134 0.00018 0.00058 0.00088 0.00144 2.07277 A5 1.89937 -0.00003 0.00062 -0.00004 0.00058 1.89995 A6 1.93860 0.00009 -0.00187 0.00082 -0.00104 1.93756 A7 1.92713 -0.00011 -0.00119 0.00039 -0.00079 1.92634 A8 1.91310 0.00018 0.00225 0.00011 0.00236 1.91545 A9 1.90623 -0.00015 -0.00206 0.00026 -0.00180 1.90443 A10 1.87917 0.00003 0.00225 -0.00155 0.00070 1.87987 A11 1.90614 0.00164 0.00747 -0.00039 0.00704 1.91318 A12 1.93554 -0.00052 0.00104 -0.00028 0.00070 1.93623 A13 1.94048 0.00008 0.00291 0.00094 0.00387 1.94435 A14 1.91825 -0.00096 -0.00048 -0.00066 -0.00122 1.91703 A15 1.90216 -0.00026 -0.00858 0.00572 -0.00287 1.89929 A16 1.86069 -0.00005 -0.00273 -0.00529 -0.00803 1.85266 A17 1.95957 0.00001 0.00068 -0.00025 0.00043 1.96000 A18 1.95905 0.00006 0.00130 -0.00126 0.00003 1.95908 A19 1.89688 0.00003 -0.00042 0.00056 0.00014 1.89701 A20 1.87943 -0.00000 -0.00036 0.00036 0.00000 1.87943 A21 1.88184 -0.00005 -0.00065 0.00035 -0.00030 1.88154 A22 1.88419 -0.00006 -0.00068 0.00032 -0.00035 1.88383 A23 2.05381 -0.00004 0.00093 -0.00034 0.00059 2.05440 A24 2.11875 -0.00001 0.00196 -0.00172 0.00025 2.11899 A25 2.11063 0.00005 -0.00289 0.00205 -0.00083 2.10980 A26 2.11903 0.00054 0.00203 -0.00098 0.00104 2.12007 A27 2.06288 -0.00014 0.00071 -0.00025 0.00045 2.06333 A28 2.10121 -0.00040 -0.00276 0.00128 -0.00147 2.09974 A29 2.10038 0.00066 0.00251 -0.00137 0.00114 2.10152 A30 2.13327 -0.00123 -0.00395 0.00102 -0.00293 2.13034 A31 2.04953 0.00057 0.00140 0.00032 0.00173 2.05126 A32 2.12597 -0.00333 -0.01139 0.00086 -0.01052 2.11544 A33 2.09472 0.00305 0.01080 -0.00041 0.01039 2.10511 A34 2.06247 0.00028 0.00056 -0.00051 0.00002 2.06250 A35 2.16305 -0.00061 -0.00177 -0.00020 -0.00194 2.16111 A36 2.03136 0.00044 0.00183 -0.00039 0.00150 2.03286 A37 2.08871 0.00017 -0.00016 0.00052 0.00043 2.08914 D1 3.12390 -0.00025 -0.07703 -0.00192 -0.07896 3.04494 D2 -1.05165 0.00001 -0.07503 -0.00129 -0.07631 -1.12797 D3 1.03181 0.00003 -0.07418 -0.00245 -0.07663 0.95518 D4 -3.06984 -0.00017 0.03369 0.03096 0.06467 -3.00518 D5 1.09681 0.00028 0.02890 0.03221 0.06107 1.15788 D6 -0.97021 0.00062 0.02976 0.03841 0.06818 -0.90203 D7 0.06006 -0.00001 0.01163 -0.00398 0.00767 0.06773 D8 -3.09387 -0.00004 0.00776 0.00166 0.00940 -3.08447 D9 -3.13634 -0.00012 -0.00403 -0.00010 -0.00412 -3.14046 D10 0.00228 -0.00005 -0.00115 -0.00149 -0.00261 -0.00033 D11 -0.00318 0.00012 0.00318 0.00196 0.00512 0.00194 D12 -3.13215 -0.00016 -0.00193 0.00800 0.00605 -3.12610 D13 2.12490 0.00030 0.05717 0.00714 0.06432 2.18922 D14 -1.01989 0.00023 0.05523 -0.00030 0.05492 -0.96497 D15 0.00165 0.00011 0.05768 0.00608 0.06377 0.06543 D16 3.14005 0.00003 0.05573 -0.00136 0.05437 -3.08876 D17 -2.05327 0.00006 0.05487 0.00774 0.06262 -1.99066 D18 1.08513 -0.00002 0.05292 0.00030 0.05322 1.13834 D19 -2.95118 0.00058 0.24517 0.02050 0.26564 -2.68555 D20 0.19794 0.00071 0.24573 0.03016 0.27587 0.47380 D21 -0.82419 0.00039 0.25077 0.01949 0.27027 -0.55391 D22 2.32494 0.00051 0.25134 0.02915 0.28050 2.60544 D23 1.20902 -0.00036 0.24225 0.01604 0.25830 1.46732 D24 -1.92504 -0.00024 0.24281 0.02570 0.26853 -1.65651 D25 2.06933 0.00002 -0.00120 0.00328 0.00209 2.07142 D26 -1.06930 -0.00005 -0.00408 0.00467 0.00058 -1.06871 D27 -2.09364 0.00008 -0.00022 0.00264 0.00243 -2.09121 D28 1.05092 0.00001 -0.00310 0.00403 0.00092 1.05184 D29 -0.01085 0.00005 -0.00053 0.00263 0.00210 -0.00875 D30 3.13371 -0.00002 -0.00341 0.00402 0.00060 3.13430 D31 3.13204 -0.00010 -0.00600 0.00200 -0.00401 3.12803 D32 0.00305 -0.00007 -0.00203 -0.00376 -0.00579 -0.00274 D33 -0.01263 -0.00003 -0.00301 0.00057 -0.00245 -0.01507 D34 3.14157 -0.00000 0.00096 -0.00519 -0.00422 3.13734 D35 0.00186 0.00005 0.00514 -0.00440 0.00069 0.00255 D36 -3.13669 0.00013 0.00698 0.00269 0.00969 -3.12701 D37 3.13124 0.00004 0.00134 0.00117 0.00242 3.13366 D38 -0.00730 0.00011 0.00317 0.00826 0.01141 0.00411 D39 0.01688 0.00015 0.00124 0.00904 0.01013 0.02701 D40 -3.13211 0.00004 0.00064 -0.00045 0.00019 -3.13192 D41 -3.12782 0.00007 -0.00069 0.00180 0.00099 -3.12683 D42 0.00638 -0.00004 -0.00130 -0.00769 -0.00896 -0.00258 D43 3.13306 -0.00021 -0.00243 -0.00654 -0.00913 3.12393 D44 -0.02154 0.00008 0.00277 -0.01277 -0.01009 -0.03163 D45 -0.00128 -0.00008 -0.00193 0.00277 0.00084 -0.00043 D46 3.12731 0.00022 0.00327 -0.00346 -0.00012 3.12719 Item Value Threshold Converged? Maximum Force 0.003330 0.002500 NO RMS Force 0.000576 0.001667 YES Maximum Displacement 0.466955 0.010000 NO RMS Displacement 0.108966 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.321651 0.000000 3 O 3.885382 5.992012 0.000000 4 N 4.984315 4.089011 3.645027 0.000000 5 C 1.432048 4.308852 2.812708 4.318179 0.000000 6 C 2.908338 1.422647 4.922133 3.783561 2.991956 7 C 5.973750 6.357214 2.902865 2.436717 5.061974 8 C 4.680110 4.902874 2.425887 1.334239 3.819005 9 C 3.516472 4.761196 1.372876 2.391669 2.523427 10 C 2.392510 3.678957 2.378177 2.809658 1.508803 11 C 2.968011 2.399286 3.649368 2.414387 2.551576 12 C 4.275735 2.769714 4.085608 1.340016 3.810622 13 H 0.969698 4.961981 4.475270 5.911265 1.952347 14 H 4.637955 0.967893 6.792145 5.023739 4.842271 15 H 4.801500 6.672600 0.968843 3.765725 3.774239 16 H 2.091485 5.372356 2.308830 4.786707 1.094972 17 H 2.090246 4.170922 3.497270 4.795590 1.103647 18 H 2.581328 2.087696 4.968586 4.526541 2.607725 19 H 2.714143 2.091602 5.295269 4.270613 3.285292 20 H 6.076774 7.011561 2.937070 3.175173 5.299701 21 H 6.384009 6.869027 2.913181 3.180807 5.289926 22 H 6.765030 6.558735 3.968466 2.485468 5.919817 23 H 5.000865 2.435022 5.169125 2.065478 4.696324 6 7 8 9 10 6 C 0.000000 7 C 5.780390 0.000000 8 C 4.270449 1.510878 0.000000 9 C 3.803788 2.539361 1.407847 0.000000 10 C 2.544292 3.823067 2.433985 1.398352 0.000000 11 C 1.512543 4.269998 2.759354 2.398838 1.407167 12 C 2.527753 3.674545 2.301384 2.712830 2.405422 13 H 3.601439 6.799264 5.549517 4.306202 3.224527 14 H 1.944332 7.295014 5.827810 5.607853 4.432407 15 H 5.691247 2.365243 2.437623 1.918478 3.181322 16 H 4.067852 4.994106 3.998939 2.593515 2.142859 17 H 3.025240 5.669210 4.407663 3.195814 2.141294 18 H 1.101889 6.282507 4.789776 4.056970 2.691117 19 H 1.099608 6.215843 4.735007 4.240398 3.002369 20 H 6.289963 1.100193 2.180519 2.887876 4.204688 21 H 6.297616 1.099749 2.179534 2.880586 4.201538 22 H 6.187964 1.091634 2.128735 3.420736 4.562701 23 H 2.728012 4.502169 3.264550 3.796524 3.392832 11 12 13 14 15 11 C 0.000000 12 C 1.396541 0.000000 13 H 3.845219 5.192048 0.000000 14 H 3.227106 3.692181 5.156518 0.000000 15 H 4.316512 4.487916 5.410581 7.518719 0.000000 16 H 3.439943 4.547627 2.355566 5.933441 3.253696 17 H 2.883872 4.170648 2.289803 4.638129 4.443469 18 H 2.152472 3.377673 3.039227 2.361920 5.831977 19 H 2.137774 3.064409 3.399144 2.278032 6.064354 20 H 4.801875 4.334367 6.876703 7.911811 2.247153 21 H 4.802858 4.338800 7.128013 7.818586 2.257677 22 H 4.720964 3.824753 7.638037 7.502769 3.455848 23 H 2.150777 1.084115 5.893600 3.289545 5.547192 16 17 18 19 20 16 H 0.000000 17 H 1.775435 0.000000 18 H 3.691042 2.314448 0.000000 19 H 4.315722 3.547143 1.759922 0.000000 20 H 5.088858 6.056670 6.789846 6.568494 0.000000 21 H 5.096008 5.761720 6.654893 6.851241 1.776214 22 H 5.969169 6.488613 6.813451 6.627220 1.771031 23 H 5.524449 4.954470 3.702216 3.208117 5.189040 21 22 23 21 H 0.000000 22 H 1.772150 0.000000 23 H 5.190797 4.438094 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.747447 2.207453 0.723982 2 8 0 2.872173 -1.812742 -0.393916 3 8 0 -1.969404 1.716240 -0.295781 4 7 0 -1.170248 -1.802281 0.221501 5 6 0 0.830215 1.981317 -0.352266 6 6 0 2.392048 -0.542027 0.028799 7 6 0 -3.382664 -0.788565 0.098265 8 6 0 -1.875986 -0.680685 0.066090 9 6 0 -1.244432 0.563714 -0.120035 10 6 0 0.151046 0.650408 -0.142748 11 6 0 0.879526 -0.542349 0.020854 12 6 0 0.167646 -1.730728 0.197799 13 1 0 2.232529 3.022103 0.520624 14 1 0 3.830501 -1.818294 -0.258298 15 1 0 -2.911483 1.509448 -0.204224 16 1 0 0.078925 2.776366 -0.401489 17 1 0 1.366153 1.965690 -1.316923 18 1 0 2.769262 0.259388 -0.626643 19 1 0 2.741429 -0.297970 1.042458 20 1 0 -3.825321 -0.207625 0.921058 21 1 0 -3.844749 -0.445847 -0.839002 22 1 0 -3.655390 -1.835436 0.244373 23 1 0 0.703763 -2.665969 0.312721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844985 0.7689848 0.5010261 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2539394894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857715739 A.U. after 12 cycles Convg = 0.7363D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003545010 RMS 0.000724409 Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.30D-01 RLast= 7.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00260 0.00937 0.01074 0.01186 Eigenvalues --- 0.01467 0.01562 0.01653 0.01826 0.01926 Eigenvalues --- 0.02219 0.02368 0.02892 0.03499 0.06481 Eigenvalues --- 0.06874 0.07175 0.07614 0.07622 0.07760 Eigenvalues --- 0.11232 0.11322 0.13928 0.14126 0.15603 Eigenvalues --- 0.15871 0.16006 0.16036 0.16170 0.16181 Eigenvalues --- 0.17359 0.22572 0.22617 0.23469 0.24418 Eigenvalues --- 0.24813 0.25184 0.26179 0.26951 0.30352 Eigenvalues --- 0.32943 0.33585 0.34130 0.34424 0.34654 Eigenvalues --- 0.34717 0.34873 0.34924 0.35463 0.35629 Eigenvalues --- 0.39004 0.39767 0.41273 0.41758 0.43174 Eigenvalues --- 0.45063 0.46136 0.51349 0.51384 0.52284 Eigenvalues --- 0.54423 0.57797 0.773301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.64470 0.24299 -0.27396 0.25978 -0.14773 DIIS coeff's: -0.01345 0.38745 -0.41177 0.07534 0.05448 DIIS coeff's: 0.18217 Cosine: 0.907 > 0.000 Length: 2.686 GDIIS step was calculated using 11 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.09979606 RMS(Int)= 0.04340570 Iteration 2 RMS(Cart)= 0.07193174 RMS(Int)= 0.00480643 Iteration 3 RMS(Cart)= 0.00573582 RMS(Int)= 0.00006946 Iteration 4 RMS(Cart)= 0.00002375 RMS(Int)= 0.00006764 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70618 -0.00017 -0.00124 0.00022 -0.00102 2.70516 R2 1.83246 0.00010 -0.00024 0.00042 0.00017 1.83264 R3 2.68841 0.00098 0.00371 0.00109 0.00480 2.69321 R4 1.82905 0.00049 0.00107 0.00026 0.00133 1.83038 R5 2.59436 -0.00014 -0.00088 -0.00075 -0.00163 2.59273 R6 1.83085 0.00011 0.00097 -0.00102 -0.00004 1.83080 R7 2.52135 0.00078 0.00187 0.00148 0.00336 2.52471 R8 2.53226 -0.00171 -0.00327 -0.00101 -0.00429 2.52798 R9 2.85122 0.00034 0.00237 -0.00008 0.00229 2.85351 R10 2.06920 0.00001 0.00051 -0.00009 0.00042 2.06961 R11 2.08559 -0.00018 -0.00190 0.00011 -0.00179 2.08380 R12 2.85829 -0.00043 -0.00002 0.00001 -0.00002 2.85828 R13 2.08227 -0.00132 0.00004 -0.00074 -0.00069 2.08158 R14 2.07796 0.00053 -0.00186 0.00081 -0.00105 2.07691 R15 2.85515 -0.00000 0.00052 -0.00060 -0.00008 2.85507 R16 2.07906 -0.00001 -0.00019 -0.00001 -0.00021 2.07885 R17 2.07822 0.00000 0.00027 -0.00011 0.00016 2.07839 R18 2.06289 0.00000 0.00016 -0.00016 -0.00000 2.06289 R19 2.66045 -0.00038 -0.00178 -0.00035 -0.00211 2.65834 R20 2.64250 0.00062 0.00340 0.00008 0.00349 2.64599 R21 2.65916 0.00004 -0.00282 -0.00102 -0.00386 2.65530 R22 2.63908 -0.00000 0.00179 0.00066 0.00243 2.64151 R23 2.04868 0.00084 0.00278 -0.00082 0.00196 2.05064 A1 1.87073 0.00028 0.00053 0.00097 0.00149 1.87222 A2 1.87302 0.00007 -0.00093 0.00093 0.00000 1.87302 A3 1.89885 0.00018 0.00020 0.00067 0.00087 1.89971 A4 2.07277 -0.00036 -0.00278 0.00074 -0.00202 2.07075 A5 1.89995 -0.00006 -0.00121 0.00002 -0.00119 1.89877 A6 1.93756 -0.00017 0.00086 -0.00079 0.00013 1.93769 A7 1.92634 0.00035 0.00089 0.00193 0.00283 1.92917 A8 1.91545 -0.00012 -0.00482 0.00035 -0.00447 1.91098 A9 1.90443 0.00008 0.00489 -0.00035 0.00452 1.90894 A10 1.87987 -0.00008 -0.00065 -0.00115 -0.00178 1.87809 A11 1.91318 -0.00304 -0.00897 -0.00067 -0.00958 1.90360 A12 1.93623 0.00102 -0.00230 0.00023 -0.00194 1.93430 A13 1.94435 0.00008 -0.00292 -0.00164 -0.00458 1.93977 A14 1.91703 0.00124 -0.00441 0.00311 -0.00123 1.91580 A15 1.89929 0.00110 0.01014 -0.00008 0.01003 1.90932 A16 1.85266 -0.00024 0.00891 -0.00087 0.00799 1.86065 A17 1.96000 -0.00003 -0.00060 0.00013 -0.00047 1.95953 A18 1.95908 -0.00002 0.00064 -0.00041 0.00024 1.95932 A19 1.89701 0.00005 0.00030 0.00006 0.00036 1.89738 A20 1.87943 0.00004 0.00002 0.00026 0.00029 1.87972 A21 1.88154 -0.00001 0.00028 -0.00023 0.00005 1.88159 A22 1.88383 -0.00002 -0.00067 0.00020 -0.00047 1.88336 A23 2.05440 -0.00025 -0.00063 -0.00051 -0.00116 2.05323 A24 2.11899 0.00015 0.00077 -0.00054 0.00027 2.11926 A25 2.10980 0.00011 -0.00014 0.00106 0.00089 2.11069 A26 2.12007 0.00029 0.00071 0.00089 0.00158 2.12165 A27 2.06333 -0.00028 -0.00165 -0.00060 -0.00227 2.06106 A28 2.09974 -0.00000 0.00092 -0.00027 0.00069 2.10043 A29 2.10152 -0.00116 -0.00719 0.00061 -0.00647 2.09505 A30 2.13034 0.00164 0.00888 -0.00109 0.00790 2.13825 A31 2.05126 -0.00049 -0.00202 0.00054 -0.00137 2.04989 A32 2.11544 0.00350 0.01434 -0.00057 0.01395 2.12939 A33 2.10511 -0.00355 -0.01461 0.00030 -0.01413 2.09098 A34 2.06250 0.00005 -0.00013 0.00028 0.00027 2.06277 A35 2.16111 0.00065 0.00292 -0.00075 0.00217 2.16327 A36 2.03286 -0.00032 -0.00064 0.00035 -0.00027 2.03259 A37 2.08914 -0.00033 -0.00226 0.00042 -0.00182 2.08732 D1 3.04494 0.00035 0.09893 0.00051 0.09944 -3.13880 D2 -1.12797 0.00005 0.09272 0.00045 0.09321 -1.03475 D3 0.95518 0.00008 0.09320 -0.00024 0.09292 1.04810 D4 -3.00518 0.00052 -0.06611 0.01869 -0.04746 -3.05263 D5 1.15788 0.00033 -0.05348 0.01509 -0.03837 1.11951 D6 -0.90203 -0.00007 -0.06127 0.01708 -0.04417 -0.94620 D7 0.06773 -0.00007 -0.01160 -0.00169 -0.01331 0.05442 D8 -3.08447 -0.00002 -0.01423 0.00047 -0.01374 -3.09820 D9 -3.14046 -0.00002 -0.00046 -0.00052 -0.00098 -3.14144 D10 -0.00033 -0.00003 -0.00077 0.00088 0.00009 -0.00025 D11 0.00194 0.00000 -0.00111 0.00085 -0.00022 0.00172 D12 -3.12610 0.00011 -0.00872 -0.00114 -0.00973 -3.13583 D13 2.18922 -0.00051 -0.11913 -0.00401 -0.12316 2.06605 D14 -0.96497 -0.00032 -0.11019 0.00106 -0.10915 -1.07412 D15 0.06543 -0.00019 -0.11659 -0.00326 -0.11981 -0.05439 D16 -3.08876 -0.00000 -0.10765 0.00182 -0.10580 3.08862 D17 -1.99066 -0.00008 -0.11583 -0.00187 -0.11771 -2.10836 D18 1.13834 0.00011 -0.10689 0.00321 -0.10369 1.03465 D19 -2.68555 -0.00082 -0.37502 0.00325 -0.37172 -3.05727 D20 0.47380 -0.00079 -0.38202 0.00251 -0.37945 0.09435 D21 -0.55391 -0.00073 -0.38611 0.00512 -0.38105 -0.93497 D22 2.60544 -0.00070 -0.39311 0.00438 -0.38879 2.21665 D23 1.46732 0.00029 -0.37215 0.00575 -0.36639 1.10093 D24 -1.65651 0.00032 -0.37915 0.00500 -0.37413 -2.03064 D25 2.07142 0.00002 0.00050 0.00238 0.00287 2.07430 D26 -1.06871 0.00003 0.00082 0.00099 0.00181 -1.06690 D27 -2.09121 0.00003 0.00056 0.00252 0.00307 -2.08813 D28 1.05184 0.00004 0.00088 0.00113 0.00201 1.05385 D29 -0.00875 0.00002 0.00033 0.00255 0.00287 -0.00588 D30 3.13430 0.00003 0.00064 0.00116 0.00180 3.13611 D31 3.12803 0.00003 0.00124 0.00005 0.00133 3.12936 D32 -0.00274 -0.00002 0.00396 -0.00216 0.00178 -0.00096 D33 -0.01507 0.00002 0.00091 0.00149 0.00244 -0.01264 D34 3.13734 -0.00003 0.00363 -0.00072 0.00289 3.14023 D35 0.00255 0.00023 0.00592 0.00436 0.01041 0.01296 D36 -3.12701 0.00004 -0.00247 -0.00048 -0.00298 -3.12998 D37 3.13366 0.00029 0.00331 0.00651 0.01000 -3.13953 D38 0.00411 0.00009 -0.00508 0.00167 -0.00339 0.00072 D39 0.02701 -0.00023 -0.01245 -0.00572 -0.01791 0.00910 D40 -3.13192 -0.00029 -0.00550 -0.00499 -0.01044 3.14083 D41 -3.12683 -0.00006 -0.00370 -0.00078 -0.00428 -3.13111 D42 -0.00258 -0.00012 0.00326 -0.00005 0.00320 0.00062 D43 3.12393 0.00009 0.00638 -0.00055 0.00611 3.13004 D44 -0.03163 -0.00003 0.01421 0.00150 0.01591 -0.01572 D45 -0.00043 0.00007 -0.00023 -0.00126 -0.00148 -0.00191 D46 3.12719 -0.00004 0.00761 0.00079 0.00833 3.13552 Item Value Threshold Converged? Maximum Force 0.003545 0.002500 NO RMS Force 0.000724 0.001667 YES Maximum Displacement 0.652184 0.010000 NO RMS Displacement 0.157831 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.430620 0.000000 3 O 3.792246 6.034935 0.000000 4 N 4.980349 4.009656 3.645865 0.000000 5 C 1.431510 4.415204 2.803808 4.321114 0.000000 6 C 3.054089 1.425187 4.929259 3.775900 3.018410 7 C 5.910042 6.320106 2.904311 2.437317 5.059411 8 C 4.639568 4.871741 2.425231 1.336019 3.817705 9 C 3.465121 4.779899 1.372014 2.392408 2.521395 10 C 2.392063 3.721106 2.377415 2.811533 1.510015 11 C 3.023796 2.393195 3.646317 2.414932 2.556434 12 C 4.310645 2.678982 4.082826 1.337748 3.815012 13 H 0.969790 5.155913 4.354139 5.911263 1.952952 14 H 4.759593 0.968597 6.823562 4.972105 4.924260 15 H 4.704655 6.697590 0.968820 3.768162 3.766069 16 H 2.091278 5.469697 2.289987 4.780946 1.095193 17 H 2.091058 4.321099 3.559405 4.810877 1.102700 18 H 3.127904 2.088263 5.102010 4.445768 2.890919 19 H 2.535681 2.090194 5.159019 4.385403 3.019194 20 H 5.984698 6.926876 2.936601 3.176492 5.293630 21 H 6.325279 6.903816 2.917836 3.180752 5.289356 22 H 6.712727 6.493394 3.969751 2.485387 5.918261 23 H 5.054096 2.271345 5.167540 2.064149 4.701857 6 7 8 9 10 6 C 0.000000 7 C 5.778722 0.000000 8 C 4.269081 1.510837 0.000000 9 C 3.809401 2.539007 1.406731 0.000000 10 C 2.552439 3.824668 2.435097 1.400200 0.000000 11 C 1.512535 4.269415 2.758819 2.397670 1.405126 12 C 2.518617 3.672231 2.299586 2.710887 2.404970 13 H 3.781183 6.717658 5.501752 4.245399 3.227153 14 H 1.947074 7.269255 5.807408 5.622001 4.462136 15 H 5.697833 2.367806 2.438268 1.918272 3.182006 16 H 4.092687 4.980831 3.987950 2.583315 2.140839 17 H 2.969593 5.719747 4.443129 3.237630 2.144959 18 H 1.101523 6.274733 4.784283 4.139834 2.818353 19 H 1.099051 6.247952 4.761542 4.165062 2.872636 20 H 6.291420 1.100082 2.180065 2.886764 4.206385 21 H 6.296424 1.099834 2.179729 2.881614 4.203486 22 H 6.182512 1.091633 2.128964 3.420239 4.564046 23 H 2.710805 4.501462 3.264454 3.795718 3.392384 11 12 13 14 15 11 C 0.000000 12 C 1.397828 0.000000 13 H 3.915950 5.241419 0.000000 14 H 3.225767 3.639433 5.366086 0.000000 15 H 4.315149 4.486601 5.279982 7.537414 0.000000 16 H 3.440000 4.544670 2.323233 6.011717 3.236099 17 H 2.854698 4.159535 2.324917 4.728407 4.506945 18 H 2.151295 3.273368 3.649636 2.348663 5.938591 19 H 2.144712 3.206046 3.214142 2.291028 5.965762 20 H 4.801449 4.332775 6.754562 7.847210 2.251090 21 H 4.802147 4.335943 7.051737 7.848243 2.259457 22 H 4.720484 3.822339 7.572078 7.456645 3.458440 23 H 2.151677 1.085154 5.969482 3.194186 5.547317 16 17 18 19 20 16 H 0.000000 17 H 1.773693 0.000000 18 H 3.941313 2.444406 0.000000 19 H 4.085440 3.151995 1.764453 0.000000 20 H 5.091475 6.101364 6.842776 6.593408 0.000000 21 H 5.065637 5.831679 6.628404 6.843392 1.776378 22 H 5.956650 6.532854 6.760496 6.711515 1.770970 23 H 5.523209 4.932614 3.528363 3.430387 5.187702 21 22 23 21 H 0.000000 22 H 1.771914 0.000000 23 H 5.190711 4.437196 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.592307 2.315656 0.754809 2 8 0 2.906719 -1.827448 -0.103912 3 8 0 -2.010563 1.668734 -0.236125 4 7 0 -1.093760 -1.836869 0.167051 5 6 0 0.766915 2.024838 -0.378051 6 6 0 2.420540 -0.487987 -0.128979 7 6 0 -3.337887 -0.886097 0.146073 8 6 0 -1.837229 -0.731655 0.063600 9 6 0 -1.249266 0.533715 -0.115372 10 6 0 0.143047 0.662851 -0.188507 11 6 0 0.909039 -0.509889 -0.077527 12 6 0 0.237309 -1.723259 0.096929 13 1 0 1.978762 3.193531 0.611698 14 1 0 3.873064 -1.782543 -0.055524 15 1 0 -2.943824 1.432662 -0.127015 16 1 0 -0.022261 2.775580 -0.492221 17 1 0 1.365952 2.027171 -1.303846 18 1 0 2.754767 0.032984 -1.040151 19 1 0 2.806395 0.089755 0.722633 20 1 0 -3.767580 -0.335753 0.996170 21 1 0 -3.843275 -0.538792 -0.766942 22 1 0 -3.574330 -1.943482 0.279095 23 1 0 0.806142 -2.643671 0.179569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507488 0.7828164 0.4997442 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 715.8562685553 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857383151 A.U. after 14 cycles Convg = 0.7956D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005534216 RMS 0.001011314 Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.07D+00 RLast= 9.83D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00139 0.00235 0.00836 0.01078 0.01202 Eigenvalues --- 0.01448 0.01547 0.01657 0.01852 0.01957 Eigenvalues --- 0.02228 0.02407 0.02902 0.03504 0.06619 Eigenvalues --- 0.06871 0.07172 0.07615 0.07622 0.07743 Eigenvalues --- 0.11194 0.11419 0.14057 0.14132 0.15853 Eigenvalues --- 0.15891 0.16006 0.16031 0.16156 0.16188 Eigenvalues --- 0.17295 0.21944 0.22940 0.23379 0.24227 Eigenvalues --- 0.24804 0.25179 0.26104 0.26982 0.32392 Eigenvalues --- 0.33334 0.33722 0.34414 0.34579 0.34712 Eigenvalues --- 0.34809 0.34866 0.35309 0.35490 0.35662 Eigenvalues --- 0.39121 0.40117 0.40904 0.41680 0.43153 Eigenvalues --- 0.44898 0.45611 0.51282 0.51407 0.51942 Eigenvalues --- 0.54246 0.58760 0.763491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.906 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.88561 0.40904 -0.55916 0.22121 -0.14831 DIIS coeff's: 0.09005 -0.25571 0.36665 -0.07379 -0.32138 DIIS coeff's: 0.18022 0.20558 Cosine: 0.176 > 0.000 Length: 0.484 GDIIS step was calculated using 12 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00665496 RMS(Int)= 0.00004872 Iteration 2 RMS(Cart)= 0.00003159 RMS(Int)= 0.00004071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70516 0.00042 -0.00047 0.00043 -0.00004 2.70512 R2 1.83264 0.00004 0.00022 -0.00019 0.00003 1.83267 R3 2.69321 -0.00116 -0.00091 -0.00019 -0.00111 2.69211 R4 1.83038 -0.00054 -0.00008 -0.00011 -0.00020 1.83019 R5 2.59273 0.00037 0.00112 -0.00047 0.00064 2.59337 R6 1.83080 0.00010 0.00053 -0.00044 0.00009 1.83089 R7 2.52471 -0.00020 0.00008 0.00038 0.00046 2.52517 R8 2.52798 0.00114 0.00019 -0.00049 -0.00031 2.52767 R9 2.85351 -0.00012 0.00052 -0.00023 0.00030 2.85381 R10 2.06961 -0.00028 -0.00013 -0.00015 -0.00028 2.06934 R11 2.08380 0.00041 0.00011 0.00020 0.00031 2.08411 R12 2.85828 0.00036 -0.00006 0.00025 0.00019 2.85846 R13 2.08158 0.00160 0.00079 0.00002 0.00081 2.08239 R14 2.07691 -0.00039 -0.00037 0.00018 -0.00019 2.07672 R15 2.85507 0.00006 0.00027 -0.00038 -0.00011 2.85496 R16 2.07885 0.00003 -0.00012 0.00007 -0.00005 2.07881 R17 2.07839 0.00001 -0.00006 0.00002 -0.00004 2.07835 R18 2.06289 -0.00000 0.00013 -0.00015 -0.00002 2.06287 R19 2.65834 0.00014 -0.00044 -0.00013 -0.00056 2.65777 R20 2.64599 -0.00027 0.00042 -0.00024 0.00019 2.64618 R21 2.65530 -0.00090 -0.00119 0.00132 0.00012 2.65543 R22 2.64151 -0.00007 0.00012 -0.00002 0.00009 2.64160 R23 2.05064 -0.00093 -0.00006 -0.00024 -0.00030 2.05034 A1 1.87222 -0.00002 0.00129 -0.00130 -0.00000 1.87222 A2 1.87302 0.00004 -0.00038 0.00029 -0.00010 1.87293 A3 1.89971 0.00002 -0.00016 0.00027 0.00011 1.89983 A4 2.07075 0.00050 0.00001 0.00058 0.00063 2.07138 A5 1.89877 -0.00023 -0.00040 -0.00026 -0.00065 1.89812 A6 1.93769 0.00027 0.00091 -0.00051 0.00047 1.93816 A7 1.92917 -0.00030 -0.00125 0.00088 -0.00037 1.92880 A8 1.91098 0.00042 0.00013 0.00074 0.00088 1.91186 A9 1.90894 -0.00025 0.00011 -0.00068 -0.00061 1.90834 A10 1.87809 0.00009 0.00043 -0.00016 0.00028 1.87837 A11 1.90360 0.00361 0.00240 0.00010 0.00254 1.90614 A12 1.93430 -0.00123 -0.00112 -0.00005 -0.00111 1.93319 A13 1.93977 -0.00002 0.00250 -0.00126 0.00121 1.94098 A14 1.91580 -0.00134 -0.00308 0.00131 -0.00171 1.91409 A15 1.90932 -0.00156 -0.00048 -0.00045 -0.00093 1.90839 A16 1.86065 0.00040 -0.00052 0.00038 -0.00013 1.86053 A17 1.95953 0.00008 -0.00013 0.00013 0.00000 1.95953 A18 1.95932 0.00000 -0.00015 0.00006 -0.00010 1.95922 A19 1.89738 -0.00005 0.00008 -0.00023 -0.00015 1.89723 A20 1.87972 -0.00003 0.00030 -0.00017 0.00013 1.87985 A21 1.88159 -0.00002 0.00010 -0.00003 0.00007 1.88166 A22 1.88336 0.00001 -0.00020 0.00025 0.00005 1.88341 A23 2.05323 0.00008 -0.00014 -0.00017 -0.00033 2.05290 A24 2.11926 -0.00012 -0.00012 -0.00008 -0.00017 2.11909 A25 2.11069 0.00004 0.00027 0.00026 0.00050 2.11119 A26 2.12165 -0.00022 -0.00030 0.00016 -0.00017 2.12148 A27 2.06106 0.00063 0.00030 0.00010 0.00037 2.06143 A28 2.10043 -0.00041 0.00003 -0.00026 -0.00020 2.10022 A29 2.09505 0.00248 0.00078 0.00056 0.00144 2.09649 A30 2.13825 -0.00316 -0.00089 -0.00089 -0.00168 2.13657 A31 2.04989 0.00068 -0.00022 0.00033 0.00024 2.05012 A32 2.12939 -0.00553 -0.00330 -0.00032 -0.00355 2.12584 A33 2.09098 0.00524 0.00273 0.00065 0.00345 2.09443 A34 2.06277 0.00030 0.00034 -0.00033 0.00010 2.06287 A35 2.16327 -0.00095 -0.00036 -0.00023 -0.00059 2.16268 A36 2.03259 0.00047 0.00035 -0.00044 -0.00009 2.03249 A37 2.08732 0.00048 0.00002 0.00067 0.00069 2.08801 D1 -3.13880 -0.00048 -0.00183 0.00085 -0.00098 -3.13978 D2 -1.03475 0.00006 -0.00133 0.00128 -0.00002 -1.03477 D3 1.04810 0.00015 -0.00088 0.00131 0.00040 1.04850 D4 -3.05263 -0.00006 0.00017 0.01582 0.01598 -3.03665 D5 1.11951 0.00004 0.00297 0.01416 0.01716 1.13667 D6 -0.94620 0.00035 0.00275 0.01453 0.01725 -0.92895 D7 0.05442 -0.00000 -0.00084 -0.00047 -0.00130 0.05311 D8 -3.09820 -0.00002 0.00027 -0.00114 -0.00087 -3.09907 D9 -3.14144 0.00007 0.00136 -0.00074 0.00061 -3.14083 D10 -0.00025 0.00006 0.00002 -0.00019 -0.00018 -0.00042 D11 0.00172 -0.00005 -0.00053 0.00009 -0.00045 0.00127 D12 -3.13583 -0.00016 0.00011 -0.00073 -0.00061 -3.13644 D13 2.06605 0.00056 -0.00742 -0.00217 -0.00961 2.05644 D14 -1.07412 0.00050 -0.00700 -0.00131 -0.00836 -1.08248 D15 -0.05439 0.00012 -0.00854 -0.00184 -0.01033 -0.06471 D16 3.08862 0.00006 -0.00812 -0.00098 -0.00908 3.07955 D17 -2.10836 -0.00010 -0.00916 -0.00167 -0.01082 -2.11919 D18 1.03465 -0.00015 -0.00874 -0.00081 -0.00957 1.02508 D19 -3.05727 0.00081 -0.00563 -0.00031 -0.00589 -3.06315 D20 0.09435 0.00077 -0.00478 -0.00109 -0.00584 0.08851 D21 -0.93497 0.00074 -0.00723 0.00051 -0.00672 -0.94169 D22 2.21665 0.00070 -0.00638 -0.00027 -0.00667 2.20998 D23 1.10093 -0.00046 -0.00983 0.00146 -0.00839 1.09254 D24 -2.03064 -0.00049 -0.00898 0.00068 -0.00834 -2.03898 D25 2.07430 -0.00000 0.00015 0.00181 0.00195 2.07625 D26 -1.06690 0.00001 0.00147 0.00125 0.00274 -1.06417 D27 -2.08813 0.00002 0.00033 0.00173 0.00205 -2.08608 D28 1.05385 0.00003 0.00165 0.00117 0.00284 1.05669 D29 -0.00588 0.00000 0.00005 0.00191 0.00196 -0.00392 D30 3.13611 0.00002 0.00137 0.00136 0.00274 3.13885 D31 3.12936 0.00001 0.00110 0.00014 0.00129 3.13065 D32 -0.00096 0.00002 0.00000 0.00083 0.00084 -0.00011 D33 -0.01264 -0.00000 -0.00028 0.00072 0.00048 -0.01216 D34 3.14023 0.00000 -0.00137 0.00140 0.00003 3.14026 D35 0.01296 -0.00013 -0.00040 0.00016 -0.00011 0.01285 D36 -3.12998 -0.00009 -0.00061 -0.00065 -0.00130 -3.13128 D37 -3.13953 -0.00014 0.00066 -0.00050 0.00032 -3.13920 D38 0.00072 -0.00010 0.00046 -0.00131 -0.00087 -0.00015 D39 0.00910 0.00009 -0.00060 -0.00042 -0.00091 0.00820 D40 3.14083 0.00016 -0.00141 0.00036 -0.00094 3.13989 D41 -3.13111 0.00004 -0.00011 0.00042 0.00031 -3.13079 D42 0.00062 0.00011 -0.00093 0.00120 0.00028 0.00090 D43 3.13004 -0.00003 0.00012 0.00013 0.00032 3.13035 D44 -0.01572 0.00008 -0.00051 0.00098 0.00048 -0.01523 D45 -0.00191 -0.00004 0.00097 -0.00062 0.00039 -0.00153 D46 3.13552 0.00008 0.00034 0.00023 0.00055 3.13607 Item Value Threshold Converged? Maximum Force 0.005534 0.002500 NO RMS Force 0.001011 0.001667 YES Maximum Displacement 0.027345 0.010000 NO RMS Displacement 0.006656 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.428253 0.000000 3 O 3.787282 6.037256 0.000000 4 N 4.978030 4.017182 3.646044 0.000000 5 C 1.431490 4.409795 2.806435 4.320756 0.000000 6 C 3.054918 1.424601 4.927607 3.777461 3.011917 7 C 5.905449 6.326520 2.904579 2.437224 5.060784 8 C 4.635950 4.877662 2.425153 1.336264 3.818246 9 C 3.461584 4.782878 1.372354 2.392245 2.522658 10 C 2.391622 3.721320 2.378056 2.810972 1.510171 11 C 3.025606 2.394966 3.647065 2.414454 2.555455 12 C 4.310931 2.686196 4.083725 1.337586 3.814587 13 H 0.969805 5.149970 4.351402 5.909326 1.952944 14 H 4.752079 0.968493 6.822999 4.978138 4.915892 15 H 4.699424 6.701074 0.968866 3.768463 3.768710 16 H 2.091480 5.464928 2.295068 4.782409 1.095047 17 H 2.090906 4.307596 3.568401 4.810011 1.102865 18 H 3.136725 2.087306 5.099787 4.443696 2.886807 19 H 2.527025 2.090449 5.151292 4.387888 3.003828 20 H 5.977927 6.932035 2.934784 3.177072 5.294279 21 H 6.322707 6.910532 2.920384 3.179955 5.292381 22 H 6.707702 6.500657 3.969957 2.484909 5.918990 23 H 5.055496 2.281986 5.168269 2.063818 4.701291 6 7 8 9 10 6 C 0.000000 7 C 5.779066 0.000000 8 C 4.269454 1.510778 0.000000 9 C 3.808226 2.539060 1.406434 0.000000 10 C 2.550072 3.824625 2.434782 1.400298 0.000000 11 C 1.512633 4.269370 2.758850 2.397985 1.405192 12 C 2.521256 3.672295 2.300086 2.711438 2.405138 13 H 3.778694 6.714777 5.499316 4.243351 3.226893 14 H 1.946419 7.273639 5.811253 5.622500 4.460166 15 H 5.696719 2.368204 2.438323 1.918679 3.182629 16 H 4.086278 4.984858 3.990539 2.586375 2.141507 17 H 2.954111 5.724748 4.445683 3.242021 2.144775 18 H 1.101952 6.272011 4.781770 4.137328 2.816063 19 H 1.098950 6.246665 4.760361 4.159745 2.865480 20 H 6.291409 1.100057 2.179995 2.885945 4.205890 21 H 6.296594 1.099816 2.179594 2.882784 4.204294 22 H 6.183151 1.091625 2.128797 3.420047 4.563570 23 H 2.715673 4.501039 3.264668 3.796099 3.392643 11 12 13 14 15 11 C 0.000000 12 C 1.397877 0.000000 13 H 3.916543 5.241142 0.000000 14 H 3.226255 3.645238 5.354584 0.000000 15 H 4.315871 4.487484 5.277065 7.538006 0.000000 16 H 3.439652 4.545483 2.323542 6.003538 3.241496 17 H 2.849319 4.156030 2.324825 4.713496 4.515958 18 H 2.150452 3.272663 3.655300 2.353636 5.936197 19 H 2.144043 3.210506 3.201052 2.285596 5.959465 20 H 4.801436 4.333295 6.749678 7.848638 2.249201 21 H 4.802364 4.335701 7.051146 7.854359 2.262293 22 H 4.719864 3.821731 7.568564 7.462316 3.458830 23 H 2.152009 1.084995 5.969858 3.204205 5.547917 16 17 18 19 20 16 H 0.000000 17 H 1.773890 0.000000 18 H 3.933992 2.429818 0.000000 19 H 4.071922 3.126274 1.764635 0.000000 20 H 5.096209 6.105555 6.840378 6.591590 0.000000 21 H 5.070088 5.839912 6.625094 6.841088 1.776427 22 H 5.960109 6.536601 6.757785 6.711628 1.770989 23 H 5.523646 4.927750 3.529402 3.439323 5.187895 21 22 23 21 H 0.000000 22 H 1.771925 0.000000 23 H 5.189787 4.435995 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.587462 2.314117 0.758762 2 8 0 2.912684 -1.823009 -0.099956 3 8 0 -2.009788 1.669757 -0.235271 4 7 0 -1.095634 -1.836895 0.166409 5 6 0 0.770762 2.021480 -0.379890 6 6 0 2.419641 -0.486848 -0.132641 7 6 0 -3.338948 -0.884410 0.147009 8 6 0 -1.838340 -0.730863 0.063052 9 6 0 -1.249273 0.533636 -0.116103 10 6 0 0.143235 0.660974 -0.190545 11 6 0 0.908157 -0.512545 -0.079580 12 6 0 0.235418 -1.725271 0.095853 13 1 0 1.977411 3.190487 0.615805 14 1 0 3.877885 -1.772591 -0.038129 15 1 0 -2.943295 1.434477 -0.126144 16 1 0 -0.015535 2.773513 -0.503634 17 1 0 1.377974 2.018689 -1.300540 18 1 0 2.749900 0.029125 -1.048609 19 1 0 2.803655 0.099460 0.713803 20 1 0 -3.767751 -0.331824 0.996068 21 1 0 -3.844746 -0.539162 -0.766537 22 1 0 -3.575616 -1.941387 0.282773 23 1 0 0.802776 -2.646354 0.179071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520572 0.7820816 0.4997799 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 715.8368600377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857428441 A.U. after 10 cycles Convg = 0.8010D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004550634 RMS 0.000828813 Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 4.25D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00051 0.00194 0.00433 0.01075 0.01201 Eigenvalues --- 0.01449 0.01559 0.01664 0.01891 0.02045 Eigenvalues --- 0.02245 0.02463 0.02918 0.03507 0.06753 Eigenvalues --- 0.06914 0.07176 0.07615 0.07620 0.07837 Eigenvalues --- 0.11027 0.11409 0.14064 0.14225 0.15888 Eigenvalues --- 0.16004 0.16032 0.16109 0.16196 0.16246 Eigenvalues --- 0.17314 0.21922 0.23252 0.23624 0.24369 Eigenvalues --- 0.24633 0.25193 0.26759 0.27880 0.30697 Eigenvalues --- 0.33165 0.34145 0.34427 0.34513 0.34715 Eigenvalues --- 0.34770 0.34933 0.35185 0.35501 0.35667 Eigenvalues --- 0.39285 0.40780 0.41567 0.41956 0.43371 Eigenvalues --- 0.45673 0.48080 0.51298 0.51374 0.52620 Eigenvalues --- 0.54262 0.60110 0.767961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.74524 -0.71769 0.33986 -0.49226 0.27729 DIIS coeff's: -0.17354 -0.02751 -0.06529 0.22016 -0.21749 DIIS coeff's: -0.12162 0.10617 0.12668 Cosine: 0.783 > 0.000 Length: 0.525 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03967991 RMS(Int)= 0.00181056 Iteration 2 RMS(Cart)= 0.00170418 RMS(Int)= 0.00002798 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00002772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70512 0.00048 0.00021 0.00022 0.00044 2.70556 R2 1.83267 0.00005 0.00015 -0.00003 0.00012 1.83278 R3 2.69211 -0.00091 -0.00170 -0.00039 -0.00209 2.69002 R4 1.83019 -0.00048 -0.00038 -0.00022 -0.00061 1.82958 R5 2.59337 0.00005 0.00078 -0.00020 0.00057 2.59394 R6 1.83089 0.00004 0.00039 -0.00039 -0.00000 1.83089 R7 2.52517 -0.00039 -0.00020 -0.00008 -0.00027 2.52490 R8 2.52767 0.00121 0.00045 0.00029 0.00073 2.52841 R9 2.85381 -0.00018 0.00034 -0.00081 -0.00047 2.85334 R10 2.06934 -0.00017 -0.00019 0.00001 -0.00018 2.06916 R11 2.08411 0.00027 0.00045 0.00011 0.00056 2.08468 R12 2.85846 0.00011 -0.00006 -0.00062 -0.00068 2.85778 R13 2.08239 0.00143 0.00073 0.00036 0.00109 2.08348 R14 2.07672 -0.00037 0.00006 0.00008 0.00014 2.07685 R15 2.85496 0.00009 0.00017 -0.00015 0.00001 2.85497 R16 2.07881 0.00004 -0.00005 0.00009 0.00004 2.07885 R17 2.07835 0.00002 -0.00003 -0.00001 -0.00005 2.07830 R18 2.06287 0.00000 0.00009 -0.00009 -0.00001 2.06287 R19 2.65777 0.00036 -0.00036 0.00044 0.00009 2.65787 R20 2.64618 -0.00047 -0.00012 -0.00079 -0.00090 2.64528 R21 2.65543 -0.00078 0.00006 0.00053 0.00059 2.65602 R22 2.64160 -0.00026 -0.00008 -0.00062 -0.00071 2.64089 R23 2.05034 -0.00073 -0.00049 -0.00021 -0.00071 2.04964 A1 1.87222 -0.00001 0.00106 -0.00148 -0.00043 1.87180 A2 1.87293 0.00010 -0.00008 0.00034 0.00027 1.87319 A3 1.89983 -0.00004 -0.00042 0.00015 -0.00026 1.89956 A4 2.07138 0.00035 0.00063 0.00038 0.00102 2.07240 A5 1.89812 -0.00005 -0.00000 -0.00022 -0.00022 1.89790 A6 1.93816 0.00017 0.00043 -0.00073 -0.00025 1.93791 A7 1.92880 -0.00029 -0.00161 0.00122 -0.00038 1.92842 A8 1.91186 0.00030 0.00135 0.00009 0.00144 1.91331 A9 1.90834 -0.00022 -0.00083 -0.00050 -0.00135 1.90699 A10 1.87837 0.00009 0.00060 0.00014 0.00075 1.87912 A11 1.90614 0.00279 0.00528 -0.00173 0.00356 1.90970 A12 1.93319 -0.00094 -0.00088 0.00121 0.00036 1.93355 A13 1.94098 0.00010 0.00282 0.00017 0.00297 1.94395 A14 1.91409 -0.00109 -0.00180 0.00107 -0.00070 1.91339 A15 1.90839 -0.00132 -0.00335 -0.00106 -0.00442 1.90396 A16 1.86053 0.00033 -0.00243 0.00040 -0.00204 1.85849 A17 1.95953 0.00008 0.00006 0.00023 0.00030 1.95983 A18 1.95922 0.00002 -0.00012 0.00001 -0.00011 1.95912 A19 1.89723 -0.00004 -0.00009 -0.00011 -0.00020 1.89703 A20 1.87985 -0.00004 0.00013 -0.00018 -0.00005 1.87980 A21 1.88166 -0.00002 0.00018 -0.00018 -0.00000 1.88166 A22 1.88341 0.00000 -0.00016 0.00022 0.00006 1.88347 A23 2.05290 0.00011 -0.00007 -0.00003 -0.00011 2.05279 A24 2.11909 -0.00009 -0.00000 -0.00028 -0.00025 2.11884 A25 2.11119 -0.00002 0.00007 0.00030 0.00036 2.11155 A26 2.12148 -0.00010 -0.00023 0.00030 0.00005 2.12153 A27 2.06143 0.00042 0.00061 -0.00028 0.00031 2.06174 A28 2.10022 -0.00033 -0.00036 -0.00003 -0.00036 2.09986 A29 2.09649 0.00203 0.00217 0.00036 0.00260 2.09909 A30 2.13657 -0.00258 -0.00262 -0.00052 -0.00307 2.13350 A31 2.05012 0.00055 0.00021 0.00016 0.00047 2.05059 A32 2.12584 -0.00455 -0.00610 -0.00079 -0.00683 2.11901 A33 2.09443 0.00423 0.00567 0.00071 0.00645 2.10088 A34 2.06287 0.00032 0.00022 0.00011 0.00039 2.06326 A35 2.16268 -0.00080 -0.00093 -0.00034 -0.00127 2.16141 A36 2.03249 0.00048 0.00040 0.00055 0.00095 2.03344 A37 2.08801 0.00032 0.00053 -0.00021 0.00031 2.08832 D1 -3.13978 -0.00039 -0.03489 0.00460 -0.03029 3.11312 D2 -1.03477 0.00005 -0.03293 0.00411 -0.02879 -1.06356 D3 1.04850 0.00009 -0.03285 0.00462 -0.02826 1.02024 D4 -3.03665 -0.00005 0.03987 0.01605 0.05591 -2.98074 D5 1.13667 0.00008 0.03914 0.01508 0.05423 1.19090 D6 -0.92895 0.00021 0.04094 0.01370 0.05464 -0.87430 D7 0.05311 -0.00000 0.00187 -0.00091 0.00095 0.05407 D8 -3.09907 -0.00003 0.00321 -0.00205 0.00116 -3.09791 D9 -3.14083 0.00005 0.00095 -0.00016 0.00079 -3.14004 D10 -0.00042 0.00006 -0.00044 0.00112 0.00067 0.00025 D11 0.00127 -0.00003 0.00016 -0.00043 -0.00028 0.00099 D12 -3.13644 -0.00015 0.00157 0.00042 0.00202 -3.13443 D13 2.05644 0.00048 0.01399 -0.00100 0.01298 2.06942 D14 -1.08248 0.00041 0.01340 -0.00138 0.01199 -1.07049 D15 -0.06471 0.00012 0.01251 -0.00002 0.01253 -0.05218 D16 3.07955 0.00005 0.01192 -0.00039 0.01154 3.09109 D17 -2.11919 -0.00004 0.01151 0.00005 0.01157 -2.10762 D18 1.02508 -0.00010 0.01092 -0.00032 0.01058 1.03566 D19 -3.06315 0.00075 0.10210 0.00235 0.10447 -2.95868 D20 0.08851 0.00069 0.10409 -0.00124 0.10286 0.19138 D21 -0.94169 0.00068 0.10333 0.00342 0.10674 -0.83494 D22 2.20998 0.00062 0.10532 -0.00017 0.10513 2.31511 D23 1.09254 -0.00031 0.09746 0.00390 0.10136 1.19390 D24 -2.03898 -0.00037 0.09945 0.00031 0.09975 -1.93923 D25 2.07625 0.00000 0.00216 0.00234 0.00449 2.08074 D26 -1.06417 -0.00000 0.00354 0.00107 0.00461 -1.05955 D27 -2.08608 0.00002 0.00229 0.00228 0.00457 -2.08152 D28 1.05669 0.00001 0.00367 0.00102 0.00469 1.06138 D29 -0.00392 0.00001 0.00195 0.00249 0.00444 0.00052 D30 3.13885 0.00000 0.00333 0.00123 0.00456 -3.13977 D31 3.13065 -0.00002 0.00092 -0.00121 -0.00025 3.13040 D32 -0.00011 0.00000 -0.00043 -0.00005 -0.00047 -0.00058 D33 -0.01216 -0.00001 -0.00051 0.00010 -0.00038 -0.01254 D34 3.14026 0.00001 -0.00186 0.00127 -0.00060 3.13966 D35 0.01285 -0.00012 -0.00046 -0.00090 -0.00128 0.01157 D36 -3.13128 -0.00006 0.00022 -0.00054 -0.00034 -3.13162 D37 -3.13920 -0.00014 0.00085 -0.00202 -0.00107 -3.14027 D38 -0.00015 -0.00008 0.00153 -0.00166 -0.00014 -0.00029 D39 0.00820 0.00009 0.00067 -0.00089 -0.00015 0.00805 D40 3.13989 0.00017 -0.00124 0.00264 0.00147 3.14136 D41 -3.13079 0.00002 0.00013 -0.00126 -0.00111 -3.13190 D42 0.00090 0.00010 -0.00178 0.00227 0.00050 0.00141 D43 3.13035 -0.00002 -0.00100 0.00215 0.00120 3.13155 D44 -0.01523 0.00010 -0.00246 0.00128 -0.00116 -0.01639 D45 -0.00153 -0.00005 0.00096 -0.00130 -0.00032 -0.00184 D46 3.13607 0.00007 -0.00050 -0.00218 -0.00268 3.13339 Item Value Threshold Converged? Maximum Force 0.004551 0.002500 NO RMS Force 0.000829 0.001667 YES Maximum Displacement 0.196857 0.010000 NO RMS Displacement 0.039755 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.425937 0.000000 3 O 3.799704 6.031864 0.000000 4 N 4.976687 4.036517 3.646145 0.000000 5 C 1.431721 4.387073 2.809663 4.319593 0.000000 6 C 3.028670 1.423497 4.922908 3.780077 2.999206 7 C 5.913098 6.338410 2.905296 2.437030 5.062436 8 C 4.640113 4.887882 2.425496 1.336120 3.818786 9 C 3.467861 4.782328 1.372657 2.391997 2.523914 10 C 2.391417 3.714296 2.378126 2.809977 1.509923 11 C 3.016971 2.396806 3.647660 2.413645 2.553349 12 C 4.304853 2.706526 4.085004 1.337975 3.813103 13 H 0.969866 5.120525 4.376527 5.908043 1.952902 14 H 4.739409 0.968172 6.817710 4.985276 4.898909 15 H 4.712248 6.700097 0.968866 3.768452 3.771791 16 H 2.091435 5.443069 2.300780 4.784361 1.094953 17 H 2.091067 4.257656 3.564855 4.806106 1.103164 18 H 3.005768 2.087046 5.052428 4.468205 2.793374 19 H 2.573941 2.091612 5.181761 4.358072 3.066517 20 H 5.988040 6.960217 2.932516 3.178575 5.295038 21 H 6.332855 6.901548 2.924381 3.178180 5.296397 22 H 6.712320 6.518023 3.970610 2.484502 5.919819 23 H 5.046749 2.316360 5.169164 2.064453 4.698934 6 7 8 9 10 6 C 0.000000 7 C 5.779070 0.000000 8 C 4.269355 1.510785 0.000000 9 C 3.804932 2.539366 1.406484 0.000000 10 C 2.545172 3.824220 2.434156 1.399820 0.000000 11 C 1.512274 4.269193 2.758679 2.398183 1.405503 12 C 2.525291 3.672938 2.300993 2.712413 2.405363 13 H 3.736379 6.731346 5.508392 4.255748 3.226399 14 H 1.945398 7.277632 5.814086 5.619670 4.453993 15 H 5.692832 2.368897 2.438485 1.918771 3.182405 16 H 4.074836 4.990083 3.994187 2.590012 2.142267 17 H 2.947036 5.720438 4.441639 3.238432 2.143790 18 H 1.102529 6.271736 4.780849 4.107310 2.772010 19 H 1.099022 6.236315 4.751479 4.175615 2.895236 20 H 6.291050 1.100080 2.180229 2.884875 4.204641 21 H 6.295873 1.099791 2.179506 2.884791 4.205286 22 H 6.184346 1.091622 2.128654 3.420144 4.562803 23 H 2.722962 4.501478 3.265343 3.796694 3.392608 11 12 13 14 15 11 C 0.000000 12 C 1.397501 0.000000 13 H 3.901281 5.230106 0.000000 14 H 3.224160 3.651516 5.315775 0.000000 15 H 4.316159 4.488576 5.304234 7.535078 0.000000 16 H 3.439405 4.546751 2.333332 5.986881 3.247326 17 H 2.849320 4.154293 2.314547 4.684549 4.512091 18 H 2.150058 3.306473 3.497017 2.373401 5.897723 19 H 2.140541 3.175209 3.242933 2.269473 5.980978 20 H 4.801473 4.335188 6.772305 7.862232 2.245940 21 H 4.802491 4.335394 7.070707 7.846724 2.267276 22 H 4.719131 3.821755 7.580526 7.469095 3.459504 23 H 2.151555 1.084621 5.952915 3.216708 5.548687 16 17 18 19 20 16 H 0.000000 17 H 1.774544 0.000000 18 H 3.847267 2.349027 0.000000 19 H 4.129724 3.211326 1.763812 0.000000 20 H 5.097671 6.100792 6.823918 6.581497 0.000000 21 H 5.080378 5.835882 6.626930 6.842961 1.776395 22 H 5.964799 6.532552 6.772696 6.687589 1.771004 23 H 5.523953 4.925811 3.587076 3.385654 5.190460 21 22 23 21 H 0.000000 22 H 1.771941 0.000000 23 H 5.188288 4.435932 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.607236 2.299492 0.759218 2 8 0 2.909409 -1.824195 -0.183369 3 8 0 -2.001025 1.678039 -0.256655 4 7 0 -1.110285 -1.829971 0.184732 5 6 0 0.786336 2.010029 -0.377514 6 6 0 2.414435 -0.492625 -0.092462 7 6 0 -3.348050 -0.866074 0.135467 8 6 0 -1.845910 -0.721084 0.064563 9 6 0 -1.248000 0.538553 -0.119862 10 6 0 0.145447 0.657035 -0.181200 11 6 0 0.902951 -0.519779 -0.051837 12 6 0 0.222494 -1.727248 0.127066 13 1 0 2.027524 3.158763 0.599055 14 1 0 3.868795 -1.784260 -0.059511 15 1 0 -2.936761 1.448833 -0.153878 16 1 0 0.008705 2.770341 -0.504547 17 1 0 1.393434 1.994965 -1.298478 18 1 0 2.751067 0.109472 -0.952537 19 1 0 2.789162 0.013486 0.808249 20 1 0 -3.782796 -0.300236 0.972724 21 1 0 -3.842824 -0.530540 -0.787655 22 1 0 -3.591218 -1.920024 0.282767 23 1 0 0.783726 -2.650528 0.221809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572626 0.7795504 0.4999959 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 715.9054771737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857707056 A.U. after 12 cycles Convg = 0.3463D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002183337 RMS 0.000437895 Step number 19 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 2.77D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00037 0.00232 0.00321 0.01073 0.01208 Eigenvalues --- 0.01454 0.01567 0.01691 0.01925 0.02044 Eigenvalues --- 0.02238 0.02505 0.02899 0.03497 0.06633 Eigenvalues --- 0.06971 0.07170 0.07616 0.07627 0.07847 Eigenvalues --- 0.11200 0.11395 0.14030 0.14215 0.15857 Eigenvalues --- 0.16003 0.16019 0.16080 0.16174 0.16277 Eigenvalues --- 0.17264 0.21293 0.23210 0.23557 0.24194 Eigenvalues --- 0.24768 0.25206 0.26031 0.27805 0.28832 Eigenvalues --- 0.33167 0.33845 0.34343 0.34432 0.34713 Eigenvalues --- 0.34734 0.34885 0.35075 0.35504 0.35559 Eigenvalues --- 0.39283 0.40800 0.41197 0.41668 0.43296 Eigenvalues --- 0.45022 0.47400 0.51299 0.51376 0.53203 Eigenvalues --- 0.54411 0.59356 0.776261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.66915 0.90653 -0.48272 0.32793 -0.41027 DIIS coeff's: 0.12345 -0.08905 -0.09344 -0.06450 0.26651 DIIS coeff's: -0.07483 -0.34156 0.21254 0.05026 Cosine: 0.674 > 0.500 Length: 0.573 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03551581 RMS(Int)= 0.00099241 Iteration 2 RMS(Cart)= 0.00102599 RMS(Int)= 0.00003260 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70556 0.00024 0.00024 0.00050 0.00074 2.70630 R2 1.83278 -0.00000 -0.00025 0.00012 -0.00013 1.83265 R3 2.69002 -0.00038 0.00060 -0.00030 0.00030 2.69032 R4 1.82958 -0.00016 -0.00008 -0.00010 -0.00018 1.82940 R5 2.59394 -0.00020 0.00047 0.00006 0.00053 2.59448 R6 1.83089 0.00006 -0.00048 0.00028 -0.00020 1.83069 R7 2.52490 -0.00032 0.00009 -0.00028 -0.00019 2.52472 R8 2.52841 0.00069 -0.00003 0.00045 0.00041 2.52882 R9 2.85334 -0.00037 0.00051 -0.00039 0.00012 2.85346 R10 2.06916 -0.00005 -0.00036 0.00004 -0.00032 2.06884 R11 2.08468 0.00004 0.00048 -0.00004 0.00044 2.08512 R12 2.85778 -0.00002 0.00010 0.00001 0.00011 2.85789 R13 2.08348 0.00067 -0.00037 0.00040 0.00004 2.08352 R14 2.07685 -0.00014 -0.00017 -0.00003 -0.00020 2.07665 R15 2.85497 0.00006 -0.00014 0.00017 0.00002 2.85499 R16 2.07885 0.00003 0.00002 0.00006 0.00008 2.07893 R17 2.07830 0.00002 0.00006 -0.00003 0.00003 2.07833 R18 2.06287 0.00000 0.00006 -0.00006 0.00000 2.06287 R19 2.65787 0.00040 -0.00049 0.00067 0.00020 2.65807 R20 2.64528 -0.00026 0.00016 -0.00067 -0.00049 2.64478 R21 2.65602 -0.00051 -0.00047 0.00069 0.00021 2.65622 R22 2.64089 -0.00030 0.00047 -0.00061 -0.00015 2.64074 R23 2.04964 -0.00023 -0.00034 0.00005 -0.00028 2.04935 A1 1.87180 0.00005 0.00079 -0.00004 0.00074 1.87254 A2 1.87319 0.00021 -0.00097 0.00129 0.00031 1.87350 A3 1.89956 -0.00000 -0.00069 0.00057 -0.00013 1.89943 A4 2.07240 0.00010 -0.00005 0.00019 0.00016 2.07256 A5 1.89790 -0.00034 0.00127 0.00004 0.00132 1.89922 A6 1.93791 0.00037 0.00072 -0.00075 0.00001 1.93792 A7 1.92842 -0.00025 -0.00242 0.00109 -0.00132 1.92710 A8 1.91331 0.00025 0.00143 -0.00027 0.00116 1.91446 A9 1.90699 -0.00003 -0.00128 -0.00002 -0.00132 1.90566 A10 1.87912 0.00002 0.00021 -0.00010 0.00013 1.87925 A11 1.90970 0.00118 0.00241 -0.00112 0.00130 1.91100 A12 1.93355 -0.00047 -0.00088 0.00028 -0.00057 1.93299 A13 1.94395 0.00001 0.00007 0.00003 0.00010 1.94404 A14 1.91339 -0.00045 -0.00039 0.00100 0.00063 1.91402 A15 1.90396 -0.00041 -0.00075 -0.00045 -0.00122 1.90275 A16 1.85849 0.00009 -0.00059 0.00031 -0.00030 1.85819 A17 1.95983 0.00003 -0.00005 0.00035 0.00030 1.96013 A18 1.95912 0.00002 0.00019 -0.00016 0.00003 1.95915 A19 1.89703 -0.00001 0.00009 -0.00016 -0.00008 1.89695 A20 1.87980 -0.00003 -0.00025 0.00009 -0.00017 1.87963 A21 1.88166 -0.00001 0.00018 -0.00022 -0.00004 1.88162 A22 1.88347 -0.00000 -0.00016 0.00010 -0.00006 1.88341 A23 2.05279 0.00009 0.00003 -0.00001 0.00000 2.05280 A24 2.11884 0.00003 0.00006 -0.00000 0.00010 2.11894 A25 2.11155 -0.00012 -0.00010 0.00001 -0.00010 2.11144 A26 2.12153 -0.00006 -0.00047 0.00046 -0.00004 2.12150 A27 2.06174 0.00034 0.00061 -0.00026 0.00032 2.06207 A28 2.09986 -0.00028 -0.00012 -0.00018 -0.00027 2.09959 A29 2.09909 0.00141 0.00212 -0.00021 0.00199 2.10108 A30 2.13350 -0.00171 -0.00251 0.00010 -0.00233 2.13117 A31 2.05059 0.00030 0.00013 0.00010 0.00034 2.05094 A32 2.11901 -0.00218 -0.00136 -0.00077 -0.00204 2.11697 A33 2.10088 0.00193 0.00134 0.00061 0.00204 2.10293 A34 2.06326 0.00025 -0.00026 0.00016 -0.00001 2.06325 A35 2.16141 -0.00039 -0.00006 -0.00027 -0.00032 2.16109 A36 2.03344 0.00029 0.00002 0.00080 0.00083 2.03427 A37 2.08832 0.00011 0.00002 -0.00055 -0.00052 2.08780 D1 3.11312 -0.00026 -0.00362 0.00333 -0.00029 3.11283 D2 -1.06356 0.00005 -0.00059 0.00257 0.00201 -1.06155 D3 1.02024 0.00014 -0.00133 0.00267 0.00131 1.02155 D4 -2.98074 -0.00007 0.01517 0.01159 0.02674 -2.95400 D5 1.19090 0.00002 0.01457 0.01089 0.02547 1.21637 D6 -0.87430 0.00021 0.01584 0.01030 0.02615 -0.84816 D7 0.05407 -0.00000 0.00159 -0.00129 0.00030 0.05437 D8 -3.09791 -0.00006 0.00176 -0.00045 0.00131 -3.09661 D9 -3.14004 0.00003 -0.00107 0.00088 -0.00020 -3.14024 D10 0.00025 0.00004 -0.00145 0.00099 -0.00046 -0.00021 D11 0.00099 -0.00003 0.00090 -0.00133 -0.00041 0.00058 D12 -3.13443 -0.00015 -0.00068 0.00266 0.00204 -3.13239 D13 2.06942 0.00056 0.04923 0.00268 0.05189 2.12132 D14 -1.07049 0.00057 0.04675 0.00184 0.04858 -1.02191 D15 -0.05218 0.00017 0.04659 0.00373 0.05034 -0.00185 D16 3.09109 0.00019 0.04412 0.00289 0.04702 3.13811 D17 -2.10762 0.00002 0.04627 0.00402 0.05029 -2.05733 D18 1.03566 0.00004 0.04379 0.00318 0.04697 1.08263 D19 -2.95868 0.00033 0.07749 -0.00002 0.07748 -2.88120 D20 0.19138 0.00049 0.07851 -0.00044 0.07809 0.26946 D21 -0.83494 0.00022 0.07777 0.00025 0.07800 -0.75694 D22 2.31511 0.00038 0.07879 -0.00017 0.07861 2.39373 D23 1.19390 -0.00016 0.07637 0.00093 0.07731 1.27121 D24 -1.93923 -0.00000 0.07739 0.00051 0.07792 -1.86131 D25 2.08074 0.00001 0.00019 0.00139 0.00158 2.08231 D26 -1.05955 -0.00000 0.00057 0.00127 0.00184 -1.05772 D27 -2.08152 0.00001 -0.00004 0.00164 0.00160 -2.07992 D28 1.06138 -0.00001 0.00033 0.00152 0.00186 1.06324 D29 0.00052 0.00001 -0.00006 0.00156 0.00149 0.00201 D30 -3.13977 -0.00000 0.00031 0.00144 0.00175 -3.13802 D31 3.13040 -0.00003 -0.00028 0.00056 0.00029 3.13069 D32 -0.00058 0.00003 -0.00042 -0.00030 -0.00074 -0.00132 D33 -0.01254 -0.00001 -0.00067 0.00068 0.00002 -0.01252 D34 3.13966 0.00004 -0.00082 -0.00018 -0.00101 3.13865 D35 0.01157 -0.00004 0.00026 -0.00174 -0.00146 0.01011 D36 -3.13162 -0.00005 0.00264 -0.00094 0.00170 -3.12992 D37 -3.14027 -0.00009 0.00040 -0.00091 -0.00047 -3.14074 D38 -0.00029 -0.00011 0.00279 -0.00011 0.00270 0.00241 D39 0.00805 0.00026 0.00006 0.00023 0.00038 0.00843 D40 3.14136 0.00011 -0.00082 0.00064 -0.00021 3.14115 D41 -3.13190 0.00027 -0.00237 -0.00059 -0.00285 -3.13475 D42 0.00141 0.00012 -0.00326 -0.00018 -0.00344 -0.00203 D43 3.13155 -0.00022 0.00037 0.00133 0.00182 3.13337 D44 -0.01639 -0.00010 0.00199 -0.00279 -0.00070 -0.01709 D45 -0.00184 -0.00005 0.00150 0.00093 0.00242 0.00058 D46 3.13339 0.00007 0.00313 -0.00318 -0.00010 3.13330 Item Value Threshold Converged? Maximum Force 0.002183 0.002500 YES RMS Force 0.000438 0.001667 YES Maximum Displacement 0.132805 0.010000 NO RMS Displacement 0.035587 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.385001 0.000000 3 O 3.840479 6.024341 0.000000 4 N 4.978741 4.048916 3.646428 0.000000 5 C 1.432113 4.368893 2.812484 4.319416 0.000000 6 C 2.975089 1.423655 4.921879 3.781210 2.993764 7 C 5.940969 6.343535 2.905366 2.436963 5.063784 8 C 4.657850 4.892237 2.425807 1.336022 3.819575 9 C 3.491249 4.778806 1.372938 2.392073 2.525180 10 C 2.392910 3.707266 2.378371 2.809686 1.509985 11 C 2.993995 2.398083 3.648141 2.413555 2.551859 12 C 4.290163 2.721425 4.085654 1.338192 3.812157 13 H 0.969796 5.079054 4.412235 5.909819 1.953702 14 H 4.694202 0.968079 6.814089 4.988178 4.889453 15 H 4.755388 6.695418 0.968759 3.768523 3.774394 16 H 2.091651 5.428054 2.305013 4.786483 1.094781 17 H 2.090650 4.247984 3.537149 4.803170 1.103399 18 H 2.867119 2.086800 5.023894 4.485246 2.733885 19 H 2.585617 2.091734 5.213029 4.335651 3.122352 20 H 6.026834 6.977487 2.931346 3.179242 5.296111 21 H 6.361064 6.890612 2.925742 3.177614 5.298955 22 H 6.734465 6.527852 3.970703 2.484389 5.920773 23 H 5.022746 2.342827 5.169665 2.065043 4.697095 6 7 8 9 10 6 C 0.000000 7 C 5.779246 0.000000 8 C 4.269478 1.510798 0.000000 9 C 3.804106 2.539393 1.406590 0.000000 10 C 2.543860 3.823891 2.433830 1.399558 0.000000 11 C 1.512332 4.269140 2.758613 2.398303 1.405612 12 C 2.526746 3.673154 2.301205 2.712781 2.405384 13 H 3.692285 6.755978 5.523466 4.275007 3.227791 14 H 1.945681 7.278271 5.814350 5.617336 4.450586 15 H 5.691910 2.368930 2.438652 1.918856 3.182341 16 H 4.070510 4.993687 3.997122 2.592744 2.143035 17 H 2.976631 5.700704 4.428510 3.221660 2.143050 18 H 1.102549 6.272905 4.781671 4.089691 2.745506 19 H 1.098915 6.232282 4.748179 4.193857 2.923771 20 H 6.291819 1.100123 2.180484 2.884463 4.203899 21 H 6.295294 1.099806 2.179552 2.885505 4.205726 22 H 6.184996 1.091622 2.128609 3.420164 4.562427 23 H 2.724776 4.501998 3.265689 3.796918 3.392308 11 12 13 14 15 11 C 0.000000 12 C 1.397420 0.000000 13 H 3.883620 5.218045 0.000000 14 H 3.223276 3.654612 5.272812 0.000000 15 H 4.316374 4.488990 5.342866 7.532526 0.000000 16 H 3.439506 4.547948 2.333440 5.978915 3.250986 17 H 2.864009 4.162687 2.314931 4.697013 4.483340 18 H 2.150583 3.328912 3.363292 2.382813 5.874689 19 H 2.139619 3.146396 3.272155 2.261592 6.004972 20 H 4.801919 4.336098 6.806816 7.872387 2.244306 21 H 4.802288 4.335200 7.096140 7.836736 2.269062 22 H 4.718994 3.821865 7.600242 7.471397 3.459519 23 H 2.151040 1.084471 5.932424 3.222630 5.549084 16 17 18 19 20 16 H 0.000000 17 H 1.774680 0.000000 18 H 3.800675 2.336623 0.000000 19 H 4.173162 3.316133 1.763547 0.000000 20 H 5.091729 6.081461 6.813706 6.580103 0.000000 21 H 5.094173 5.809148 6.630765 6.847287 1.776330 22 H 5.968207 6.516453 6.783473 6.671974 1.771013 23 H 5.524455 4.939047 3.623421 3.338327 5.192142 21 22 23 21 H 0.000000 22 H 1.771916 0.000000 23 H 5.187825 4.436521 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.668203 2.261596 0.744032 2 8 0 2.894134 -1.829882 -0.248506 3 8 0 -1.992880 1.692821 -0.267031 4 7 0 -1.130249 -1.819659 0.196418 5 6 0 0.800704 2.003008 -0.365710 6 6 0 2.405906 -0.505678 -0.061663 7 6 0 -3.360634 -0.840369 0.124572 8 6 0 -1.856965 -0.706259 0.065359 9 6 0 -1.248759 0.548511 -0.119389 10 6 0 0.145734 0.656828 -0.168562 11 6 0 0.894023 -0.524990 -0.030300 12 6 0 0.203875 -1.726788 0.149028 13 1 0 2.095982 3.116786 0.582292 14 1 0 3.849493 -1.809796 -0.093387 15 1 0 -2.930837 1.470463 -0.170657 16 1 0 0.032261 2.777913 -0.452678 17 1 0 1.374205 1.992685 -1.308302 18 1 0 2.751768 0.156276 -0.872720 19 1 0 2.778025 -0.069987 0.876055 20 1 0 -3.798670 -0.266573 0.954724 21 1 0 -3.845390 -0.506984 -0.804642 22 1 0 -3.612316 -1.891728 0.276028 23 1 0 0.758273 -2.653312 0.250391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2672040 0.7758390 0.4999982 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.0180918965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.857866011 A.U. after 12 cycles Convg = 0.7971D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510913 RMS 0.000172420 Step number 20 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.43D-01 RLast= 2.30D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00046 0.00179 0.00298 0.01073 0.01210 Eigenvalues --- 0.01482 0.01581 0.01696 0.01944 0.02080 Eigenvalues --- 0.02237 0.02528 0.02905 0.03495 0.06628 Eigenvalues --- 0.06967 0.07168 0.07616 0.07631 0.07852 Eigenvalues --- 0.11266 0.11445 0.14083 0.14249 0.15898 Eigenvalues --- 0.16002 0.16032 0.16134 0.16190 0.16291 Eigenvalues --- 0.17216 0.21785 0.23009 0.23298 0.23986 Eigenvalues --- 0.24903 0.25220 0.26249 0.28113 0.31393 Eigenvalues --- 0.33422 0.33824 0.34387 0.34437 0.34714 Eigenvalues --- 0.34750 0.34897 0.35340 0.35486 0.35531 Eigenvalues --- 0.38894 0.40861 0.41450 0.41714 0.43310 Eigenvalues --- 0.45635 0.48843 0.51309 0.51384 0.53996 Eigenvalues --- 0.55026 0.59963 0.780801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.59951 -1.67058 -1.32626 1.39734 Cosine: 0.992 > 0.500 Length: 1.386 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.09012271 RMS(Int)= 0.01069604 Iteration 2 RMS(Cart)= 0.01450259 RMS(Int)= 0.00025638 Iteration 3 RMS(Cart)= 0.00028666 RMS(Int)= 0.00001430 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001430 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70630 -0.00031 0.00120 -0.00479 -0.00358 2.70272 R2 1.83265 -0.00002 -0.00026 -0.00036 -0.00062 1.83203 R3 2.69032 -0.00020 0.00217 0.00018 0.00235 2.69267 R4 1.82940 -0.00004 0.00004 0.00022 0.00026 1.82966 R5 2.59448 -0.00030 -0.00009 0.00431 0.00422 2.59870 R6 1.83069 0.00018 -0.00044 -0.00019 -0.00063 1.83006 R7 2.52472 -0.00029 -0.00092 0.00243 0.00150 2.52622 R8 2.52882 0.00029 0.00103 -0.00242 -0.00139 2.52743 R9 2.85346 -0.00051 -0.00019 -0.00160 -0.00179 2.85167 R10 2.06884 0.00007 -0.00012 0.00024 0.00013 2.06896 R11 2.08512 -0.00000 0.00024 0.00074 0.00097 2.08609 R12 2.85789 -0.00011 -0.00004 0.00048 0.00044 2.85833 R13 2.08352 0.00013 -0.00115 -0.00271 -0.00385 2.07966 R14 2.07665 -0.00004 -0.00007 0.00076 0.00069 2.07734 R15 2.85499 0.00004 0.00020 -0.00089 -0.00070 2.85429 R16 2.07893 0.00001 0.00019 -0.00015 0.00005 2.07898 R17 2.07833 0.00000 0.00010 -0.00019 -0.00010 2.07823 R18 2.06287 0.00000 0.00003 -0.00005 -0.00002 2.06285 R19 2.65807 0.00026 0.00110 -0.00361 -0.00252 2.65555 R20 2.64478 -0.00020 -0.00099 0.00176 0.00077 2.64556 R21 2.65622 -0.00012 0.00012 -0.00085 -0.00073 2.65549 R22 2.64074 -0.00028 -0.00032 0.00253 0.00221 2.64295 R23 2.04935 0.00004 0.00002 0.00029 0.00031 2.04966 A1 1.87254 -0.00014 0.00122 -0.00240 -0.00117 1.87137 A2 1.87350 0.00009 0.00062 -0.00134 -0.00073 1.87278 A3 1.89943 0.00001 -0.00034 -0.00087 -0.00121 1.89822 A4 2.07256 -0.00002 -0.00069 -0.00036 -0.00106 2.07151 A5 1.89922 -0.00048 0.00303 -0.00501 -0.00198 1.89724 A6 1.93792 0.00033 -0.00063 0.00306 0.00242 1.94035 A7 1.92710 -0.00003 -0.00157 0.00196 0.00038 1.92748 A8 1.91446 0.00013 0.00052 0.00007 0.00059 1.91505 A9 1.90566 0.00008 -0.00117 0.00002 -0.00115 1.90451 A10 1.87925 -0.00002 -0.00024 -0.00004 -0.00028 1.87897 A11 1.91100 -0.00004 -0.00172 -0.00180 -0.00352 1.90748 A12 1.93299 0.00004 0.00061 0.00254 0.00315 1.93613 A13 1.94404 0.00004 -0.00174 -0.00267 -0.00441 1.93963 A14 1.91402 -0.00009 0.00345 0.00479 0.00824 1.92225 A15 1.90275 0.00018 -0.00033 0.00330 0.00297 1.90572 A16 1.85819 -0.00013 -0.00016 -0.00606 -0.00621 1.85198 A17 1.96013 -0.00001 0.00046 -0.00013 0.00033 1.96045 A18 1.95915 0.00001 0.00019 -0.00047 -0.00028 1.95887 A19 1.89695 0.00000 0.00010 -0.00029 -0.00019 1.89676 A20 1.87963 -0.00001 -0.00045 -0.00004 -0.00049 1.87914 A21 1.88162 0.00000 -0.00016 0.00066 0.00050 1.88212 A22 1.88341 0.00000 -0.00017 0.00033 0.00016 1.88358 A23 2.05280 0.00007 0.00048 -0.00073 -0.00024 2.05255 A24 2.11894 0.00005 0.00041 -0.00142 -0.00101 2.11793 A25 2.11144 -0.00012 -0.00090 0.00215 0.00126 2.11270 A26 2.12150 0.00002 0.00017 -0.00105 -0.00088 2.12061 A27 2.06207 0.00012 -0.00003 -0.00113 -0.00116 2.06091 A28 2.09959 -0.00013 -0.00013 0.00214 0.00202 2.10160 A29 2.10108 0.00041 0.00099 -0.00205 -0.00109 2.09998 A30 2.13117 -0.00051 -0.00116 0.00224 0.00104 2.13221 A31 2.05094 0.00010 0.00018 -0.00020 -0.00002 2.05091 A32 2.11697 -0.00047 0.00218 0.00798 0.01013 2.12710 A33 2.10293 0.00040 -0.00202 -0.00579 -0.00784 2.09509 A34 2.06325 0.00007 -0.00017 -0.00228 -0.00246 2.06079 A35 2.16109 -0.00007 0.00040 0.00213 0.00253 2.16362 A36 2.03427 0.00006 0.00139 -0.00186 -0.00049 2.03378 A37 2.08780 0.00001 -0.00181 -0.00031 -0.00214 2.08566 D1 3.11283 -0.00014 0.00306 -0.02112 -0.01806 3.09477 D2 -1.06155 -0.00008 0.00529 -0.02239 -0.01710 -1.07866 D3 1.02155 0.00008 0.00356 -0.01920 -0.01565 1.00590 D4 -2.95400 -0.00006 0.01648 0.10662 0.12310 -2.83090 D5 1.21637 0.00005 0.01291 0.10020 0.11312 1.32949 D6 -0.84816 0.00017 0.01383 0.10784 0.12167 -0.72649 D7 0.05437 0.00002 0.00223 -0.00130 0.00093 0.05529 D8 -3.09661 -0.00006 0.00322 -0.00525 -0.00202 -3.09863 D9 -3.14024 0.00000 -0.00123 0.00140 0.00017 -3.14007 D10 -0.00021 0.00003 -0.00054 0.00231 0.00177 0.00156 D11 0.00058 0.00002 -0.00001 0.00128 0.00128 0.00186 D12 -3.13239 -0.00008 0.00398 0.00626 0.01028 -3.12211 D13 2.12132 0.00033 0.09551 0.03330 0.12881 2.25013 D14 -1.02191 0.00032 0.08853 0.02857 0.11710 -0.90481 D15 -0.00185 0.00015 0.09406 0.03266 0.12671 0.12487 D16 3.13811 0.00014 0.08707 0.02793 0.11501 -3.03007 D17 -2.05733 0.00005 0.09473 0.03266 0.12739 -1.92994 D18 1.08263 0.00004 0.08775 0.02793 0.11568 1.19831 D19 -2.88120 0.00013 0.12472 0.09211 0.21682 -2.66438 D20 0.26946 0.00029 0.12575 0.10438 0.23013 0.49959 D21 -0.75694 0.00009 0.12657 0.09715 0.22372 -0.53322 D22 2.39373 0.00025 0.12759 0.10942 0.23703 2.63076 D23 1.27121 -0.00002 0.12817 0.09443 0.22259 1.49381 D24 -1.86131 0.00015 0.12919 0.10670 0.23590 -1.62541 D25 2.08231 0.00002 -0.00052 0.01169 0.01117 2.09349 D26 -1.05772 -0.00001 -0.00121 0.01079 0.00958 -1.04814 D27 -2.07992 0.00001 -0.00064 0.01121 0.01057 -2.06935 D28 1.06324 -0.00002 -0.00132 0.01030 0.00897 1.07221 D29 0.00201 0.00002 -0.00066 0.01114 0.01048 0.01249 D30 -3.13802 -0.00001 -0.00135 0.01023 0.00888 -3.12914 D31 3.13069 -0.00006 -0.00132 -0.00525 -0.00657 3.12412 D32 -0.00132 0.00001 -0.00233 -0.00119 -0.00353 -0.00485 D33 -0.01252 -0.00003 -0.00061 -0.00430 -0.00491 -0.01743 D34 3.13865 0.00004 -0.00162 -0.00025 -0.00187 3.13677 D35 0.01011 -0.00003 -0.00210 -0.00398 -0.00607 0.00404 D36 -3.12992 -0.00003 0.00456 0.00054 0.00511 -3.12481 D37 -3.14074 -0.00011 -0.00112 -0.00789 -0.00900 3.13344 D38 0.00241 -0.00010 0.00554 -0.00337 0.00217 0.00459 D39 0.00843 0.00031 0.00188 0.02324 0.02516 0.03359 D40 3.14115 0.00015 0.00087 0.01122 0.01208 -3.12996 D41 -3.13475 0.00030 -0.00492 0.01863 0.01377 -3.12099 D42 -0.00203 0.00014 -0.00593 0.00661 0.00068 -0.00135 D43 3.13337 -0.00027 0.00238 -0.01771 -0.01526 3.11811 D44 -0.01709 -0.00016 -0.00171 -0.02284 -0.02450 -0.04159 D45 0.00058 -0.00011 0.00335 -0.00586 -0.00252 -0.00194 D46 3.13330 0.00000 -0.00074 -0.01100 -0.01176 3.12154 Item Value Threshold Converged? Maximum Force 0.000511 0.002500 YES RMS Force 0.000172 0.001667 YES Maximum Displacement 0.453828 0.010000 NO RMS Displacement 0.099562 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.275067 0.000000 3 O 3.921399 5.987057 0.000000 4 N 4.983142 4.074848 3.647381 0.000000 5 C 1.430217 4.314698 2.810529 4.318891 0.000000 6 C 2.862890 1.424899 4.930248 3.778432 3.007643 7 C 5.997985 6.344479 2.905480 2.437126 5.061858 8 C 4.693242 4.892735 2.425984 1.336817 3.818081 9 C 3.536271 4.754167 1.375174 2.390910 2.523910 10 C 2.388913 3.675790 2.379807 2.810200 1.509037 11 C 2.938450 2.396291 3.649615 2.415577 2.551421 12 C 4.257654 2.759858 4.085127 1.337458 3.811266 13 H 0.969466 4.958624 4.485491 5.912233 1.951001 14 H 4.608767 0.968214 6.799539 4.960576 4.891400 15 H 4.843336 6.664992 0.968424 3.768591 3.772165 16 H 2.091742 5.379499 2.310198 4.785961 1.094848 17 H 2.089668 4.220365 3.454600 4.795523 1.103913 18 H 2.502351 2.088520 4.985046 4.533143 2.623503 19 H 2.715082 2.090023 5.321356 4.259308 3.329917 20 H 6.109889 7.005954 2.926384 3.183361 5.292087 21 H 6.415330 6.850015 2.930454 3.174112 5.298880 22 H 6.779497 6.543957 3.970771 2.483983 5.918787 23 H 4.973366 2.419073 5.169146 2.064220 4.696120 6 7 8 9 10 6 C 0.000000 7 C 5.780205 0.000000 8 C 4.271011 1.510428 0.000000 9 C 3.808751 2.538822 1.405257 0.000000 10 C 2.550931 3.824415 2.434435 1.399968 0.000000 11 C 1.512565 4.270774 2.760620 2.398307 1.405227 12 C 2.522281 3.672125 2.300536 2.710068 2.404284 13 H 3.599309 6.807607 5.553563 4.312838 3.223326 14 H 1.946382 7.251306 5.790485 5.599257 4.440038 15 H 5.698103 2.368445 2.437878 1.919779 3.183012 16 H 4.078668 4.994699 3.997338 2.595143 2.142681 17 H 3.093079 5.643722 4.391295 3.174462 2.141760 18 H 1.100510 6.295659 4.801723 4.071391 2.702422 19 H 1.099283 6.217166 4.737758 4.257509 3.025625 20 H 6.291433 1.100147 2.180408 2.881146 4.202036 21 H 6.299896 1.099754 2.178991 2.888493 4.208869 22 H 6.183227 1.091611 2.128135 3.419024 4.562526 23 H 2.714963 4.501307 3.265287 3.794277 3.390849 11 12 13 14 15 11 C 0.000000 12 C 1.398591 0.000000 13 H 3.836842 5.188260 0.000000 14 H 3.209534 3.631067 5.193520 0.000000 15 H 4.317294 4.487577 5.424542 7.514480 0.000000 16 H 3.437027 4.545215 2.338774 5.980033 3.253986 17 H 2.908208 4.186924 2.307230 4.774161 4.397186 18 H 2.155248 3.381154 3.012907 2.427402 5.847414 19 H 2.142278 3.050670 3.439352 2.222041 6.088259 20 H 4.803633 4.338087 6.883900 7.866327 2.238946 21 H 4.803850 4.331370 7.145495 7.790663 2.273282 22 H 4.720355 3.820665 7.641106 7.441302 3.458976 23 H 2.150914 1.084634 5.886482 3.193922 5.547857 16 17 18 19 20 16 H 0.000000 17 H 1.774965 0.000000 18 H 3.712254 2.399351 0.000000 19 H 4.341155 3.645760 1.758108 0.000000 20 H 5.068818 6.022018 6.798113 6.575277 0.000000 21 H 5.120283 5.733608 6.675478 6.859140 1.775989 22 H 5.968164 6.470607 6.824451 6.615343 1.771347 23 H 5.521333 4.976818 3.697320 3.179017 5.197517 21 22 23 21 H 0.000000 22 H 1.771969 0.000000 23 H 5.181239 4.435740 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.795822 2.176814 0.692855 2 8 0 2.855823 -1.812424 -0.420056 3 8 0 -1.974329 1.722593 -0.285417 4 7 0 -1.169274 -1.799515 0.214615 5 6 0 0.822711 1.992374 -0.338919 6 6 0 2.390881 -0.546129 0.038922 7 6 0 -3.383913 -0.788702 0.099655 8 6 0 -1.878072 -0.675750 0.066835 9 6 0 -1.248251 0.567551 -0.112817 10 6 0 0.148630 0.657693 -0.135359 11 6 0 0.878474 -0.532846 0.021507 12 6 0 0.165854 -1.724306 0.190777 13 1 0 2.244261 3.018225 0.517370 14 1 0 3.777753 -1.900313 -0.137638 15 1 0 -2.916531 1.512762 -0.207513 16 1 0 0.073725 2.790791 -0.323411 17 1 0 1.305923 2.005796 -1.331365 18 1 0 2.784161 0.268066 -0.588405 19 1 0 2.742291 -0.341307 1.060187 20 1 0 -3.829755 -0.197039 0.912970 21 1 0 -3.846399 -0.461880 -0.843082 22 1 0 -3.652583 -1.834393 0.260782 23 1 0 0.705650 -2.659271 0.295147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906853 0.7684854 0.5009894 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.4868236701 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857655777 A.U. after 13 cycles Convg = 0.7899D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002554645 RMS 0.000639795 Step number 21 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.35D-01 RLast= 6.69D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00143 0.00211 0.00331 0.01074 0.01193 Eigenvalues --- 0.01507 0.01590 0.01673 0.01913 0.02059 Eigenvalues --- 0.02245 0.02487 0.02889 0.03494 0.06641 Eigenvalues --- 0.07028 0.07169 0.07616 0.07663 0.07816 Eigenvalues --- 0.11191 0.11349 0.14053 0.14177 0.15894 Eigenvalues --- 0.16003 0.16031 0.16118 0.16193 0.16257 Eigenvalues --- 0.17182 0.21985 0.23199 0.23344 0.23874 Eigenvalues --- 0.24691 0.25155 0.26264 0.27238 0.32337 Eigenvalues --- 0.33219 0.34058 0.34430 0.34495 0.34715 Eigenvalues --- 0.34768 0.34869 0.35101 0.35485 0.35531 Eigenvalues --- 0.38533 0.40734 0.41540 0.41619 0.43312 Eigenvalues --- 0.45609 0.48671 0.51306 0.51385 0.53335 Eigenvalues --- 0.54974 0.57881 0.745081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.24063 0.68806 -0.13608 0.23092 -0.02632 DIIS coeff's: 0.02251 -0.04318 0.00249 0.09001 -0.02801 DIIS coeff's: 0.05786 -0.06579 -0.06018 0.09240 -0.04768 DIIS coeff's: -0.01765 Cosine: 0.983 > 0.000 Length: 0.949 GDIIS step was calculated using 16 of the last 16 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.05241057 RMS(Int)= 0.00249886 Iteration 2 RMS(Cart)= 0.00237254 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70272 0.00076 0.00237 -0.00014 0.00223 2.70495 R2 1.83203 0.00030 0.00050 0.00004 0.00054 1.83257 R3 2.69267 0.00094 -0.00185 0.00013 -0.00172 2.69095 R4 1.82966 -0.00001 -0.00024 -0.00006 -0.00030 1.82936 R5 2.59870 -0.00142 -0.00348 -0.00026 -0.00374 2.59496 R6 1.83006 0.00052 0.00075 -0.00002 0.00073 1.83078 R7 2.52622 -0.00051 -0.00145 -0.00030 -0.00175 2.52447 R8 2.52743 -0.00031 0.00115 0.00027 0.00142 2.52885 R9 2.85167 0.00089 0.00071 -0.00023 0.00048 2.85214 R10 2.06896 0.00014 0.00015 0.00003 0.00019 2.06915 R11 2.08609 -0.00017 -0.00064 -0.00003 -0.00066 2.08543 R12 2.85833 0.00034 -0.00026 0.00005 -0.00021 2.85812 R13 2.07966 -0.00106 0.00227 -0.00014 0.00213 2.08179 R14 2.07734 0.00037 -0.00012 0.00004 -0.00008 2.07727 R15 2.85429 0.00017 0.00072 -0.00004 0.00068 2.85497 R16 2.07898 -0.00000 0.00001 -0.00001 0.00001 2.07898 R17 2.07823 0.00003 0.00009 -0.00002 0.00006 2.07830 R18 2.06285 0.00001 0.00003 0.00001 0.00003 2.06288 R19 2.65555 0.00043 0.00208 0.00024 0.00232 2.65787 R20 2.64556 -0.00014 -0.00068 -0.00020 -0.00088 2.64468 R21 2.65549 0.00105 0.00091 0.00002 0.00093 2.65643 R22 2.64295 -0.00033 -0.00175 -0.00032 -0.00207 2.64089 R23 2.04966 0.00042 -0.00016 -0.00003 -0.00019 2.04948 A1 1.87137 0.00043 0.00051 -0.00007 0.00045 1.87182 A2 1.87278 0.00035 0.00052 0.00082 0.00134 1.87412 A3 1.89822 0.00011 0.00107 0.00001 0.00108 1.89930 A4 2.07151 -0.00026 0.00071 -0.00005 0.00066 2.07217 A5 1.89724 0.00148 0.00070 0.00019 0.00088 1.89812 A6 1.94035 -0.00108 -0.00169 -0.00011 -0.00180 1.93854 A7 1.92748 0.00023 0.00008 -0.00006 0.00002 1.92750 A8 1.91505 -0.00048 -0.00024 0.00003 -0.00021 1.91484 A9 1.90451 -0.00023 0.00081 0.00003 0.00084 1.90535 A10 1.87897 0.00005 0.00037 -0.00007 0.00030 1.87927 A11 1.90748 -0.00107 0.00245 0.00031 0.00276 1.91024 A12 1.93613 0.00026 -0.00133 -0.00014 -0.00149 1.93464 A13 1.93963 0.00010 0.00304 0.00024 0.00328 1.94291 A14 1.92225 0.00067 -0.00484 0.00023 -0.00462 1.91763 A15 1.90572 0.00006 -0.00226 -0.00018 -0.00245 1.90328 A16 1.85198 0.00002 0.00281 -0.00048 0.00233 1.85431 A17 1.96045 -0.00002 -0.00013 -0.00007 -0.00020 1.96026 A18 1.95887 0.00000 0.00023 -0.00009 0.00014 1.95901 A19 1.89676 0.00005 0.00011 0.00009 0.00020 1.89695 A20 1.87914 0.00003 0.00037 -0.00003 0.00034 1.87948 A21 1.88212 -0.00002 -0.00041 0.00003 -0.00038 1.88174 A22 1.88358 -0.00004 -0.00019 0.00008 -0.00012 1.88346 A23 2.05255 -0.00000 0.00032 0.00017 0.00050 2.05305 A24 2.11793 0.00017 0.00101 -0.00010 0.00091 2.11884 A25 2.11270 -0.00017 -0.00134 -0.00008 -0.00141 2.11129 A26 2.12061 0.00032 0.00090 -0.00020 0.00071 2.12132 A27 2.06091 -0.00049 0.00086 0.00011 0.00097 2.06187 A28 2.10160 0.00017 -0.00175 0.00010 -0.00166 2.09994 A29 2.09998 -0.00208 0.00034 0.00005 0.00039 2.10038 A30 2.13221 0.00255 -0.00046 -0.00002 -0.00047 2.13174 A31 2.05091 -0.00047 0.00019 -0.00003 0.00014 2.05105 A32 2.12710 0.00236 -0.00749 0.00007 -0.00743 2.11967 A33 2.09509 -0.00221 0.00593 -0.00004 0.00589 2.10097 A34 2.06079 -0.00015 0.00167 -0.00003 0.00163 2.06242 A35 2.16362 0.00054 -0.00179 0.00011 -0.00168 2.16194 A36 2.03378 -0.00029 0.00043 -0.00008 0.00035 2.03413 A37 2.08566 -0.00025 0.00142 -0.00002 0.00140 2.08706 D1 3.09477 0.00038 -0.00640 0.00052 -0.00588 3.08889 D2 -1.07866 0.00008 -0.00730 0.00061 -0.00669 -1.08535 D3 1.00590 -0.00040 -0.00788 0.00041 -0.00747 0.99844 D4 -2.83090 0.00011 -0.07294 0.00196 -0.07098 -2.90187 D5 1.32949 -0.00018 -0.06761 0.00155 -0.06607 1.26342 D6 -0.72649 -0.00044 -0.07221 0.00209 -0.07012 -0.79660 D7 0.05529 -0.00009 0.00137 -0.00066 0.00071 0.05600 D8 -3.09863 0.00015 0.00292 -0.00041 0.00251 -3.09612 D9 -3.14007 -0.00008 -0.00050 0.00027 -0.00022 -3.14029 D10 0.00156 -0.00012 -0.00124 0.00027 -0.00097 0.00059 D11 0.00186 0.00007 -0.00016 0.00031 0.00014 0.00201 D12 -3.12211 0.00023 -0.00584 0.00018 -0.00568 -3.12779 D13 2.25013 -0.00115 -0.08190 -0.00065 -0.08255 2.16758 D14 -0.90481 -0.00106 -0.07424 -0.00028 -0.07452 -0.97932 D15 0.12487 -0.00047 -0.08011 -0.00065 -0.08076 0.04411 D16 -3.03007 -0.00037 -0.07244 -0.00028 -0.07272 -3.10279 D17 -1.92994 -0.00011 -0.08089 -0.00060 -0.08149 -2.01143 D18 1.19831 -0.00002 -0.07323 -0.00023 -0.07346 1.12485 D19 -2.66438 -0.00052 -0.10533 -0.00020 -0.10553 -2.76992 D20 0.49959 -0.00077 -0.11060 -0.00002 -0.11062 0.38897 D21 -0.53322 -0.00047 -0.10855 -0.00002 -0.10856 -0.64178 D22 2.63076 -0.00071 -0.11381 0.00016 -0.11365 2.51711 D23 1.49381 -0.00002 -0.10919 -0.00058 -0.10976 1.38404 D24 -1.62541 -0.00027 -0.11446 -0.00040 -0.11485 -1.74026 D25 2.09349 -0.00004 -0.00738 0.00058 -0.00680 2.08668 D26 -1.04814 0.00001 -0.00664 0.00058 -0.00606 -1.05421 D27 -2.06935 -0.00001 -0.00684 0.00042 -0.00641 -2.07576 D28 1.07221 0.00003 -0.00609 0.00042 -0.00567 1.06654 D29 0.01249 -0.00003 -0.00687 0.00052 -0.00634 0.00615 D30 -3.12914 0.00002 -0.00612 0.00052 -0.00560 -3.13474 D31 3.12412 0.00015 0.00344 -0.00023 0.00320 3.12732 D32 -0.00485 -0.00008 0.00183 -0.00049 0.00135 -0.00351 D33 -0.01743 0.00010 0.00266 -0.00023 0.00243 -0.01500 D34 3.13677 -0.00013 0.00106 -0.00049 0.00058 3.13735 D35 0.00404 0.00022 0.00481 0.00023 0.00503 0.00907 D36 -3.12481 0.00011 -0.00252 -0.00013 -0.00264 -3.12746 D37 3.13344 0.00045 0.00636 0.00047 0.00682 3.14026 D38 0.00459 0.00034 -0.00096 0.00012 -0.00085 0.00374 D39 0.03359 -0.00068 -0.01300 0.00023 -0.01280 0.02079 D40 -3.12996 -0.00047 -0.00781 0.00005 -0.00776 -3.13772 D41 -3.12099 -0.00060 -0.00554 0.00059 -0.00498 -3.12596 D42 -0.00135 -0.00039 -0.00036 0.00042 0.00006 -0.00129 D43 3.11811 0.00046 0.00599 -0.00084 0.00512 3.12323 D44 -0.04159 0.00030 0.01181 -0.00070 0.01109 -0.03050 D45 -0.00194 0.00020 0.00098 -0.00066 0.00031 -0.00163 D46 3.12154 0.00003 0.00680 -0.00053 0.00628 3.12783 Item Value Threshold Converged? Maximum Force 0.002555 0.002500 NO RMS Force 0.000640 0.001667 YES Maximum Displacement 0.232089 0.010000 NO RMS Displacement 0.052257 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.348823 0.000000 3 O 3.870123 6.007734 0.000000 4 N 4.979280 4.063748 3.646328 0.000000 5 C 1.431398 4.343367 2.811038 4.318804 0.000000 6 C 2.930512 1.423990 4.924007 3.780664 2.997875 7 C 5.960741 6.346649 2.904999 2.437028 5.062380 8 C 4.669873 4.894476 2.425822 1.335890 3.818599 9 C 3.507058 4.768902 1.373196 2.391798 2.524018 10 C 2.390822 3.693248 2.378408 2.809794 1.509290 11 C 2.972985 2.397804 3.648403 2.414185 2.551741 12 C 4.277249 2.741241 4.085123 1.338208 3.811480 13 H 0.969753 5.025614 4.445979 5.909442 1.952549 14 H 4.665960 0.968056 6.807565 4.981452 4.887463 15 H 4.787336 6.682972 0.968809 3.768344 3.772992 16 H 2.091587 5.404757 2.304402 4.785816 1.094946 17 H 2.090441 4.222851 3.507102 4.800536 1.103563 18 H 2.695848 2.087552 4.997399 4.511977 2.667095 19 H 2.655571 2.091491 5.264127 4.296722 3.224218 20 H 6.055289 6.994580 2.929268 3.180820 5.293381 21 H 6.380520 6.872876 2.926709 3.176173 5.298369 22 H 6.749914 6.538727 3.970389 2.484613 5.919627 23 H 5.003962 2.381069 5.169141 2.065024 4.696499 6 7 8 9 10 6 C 0.000000 7 C 5.779612 0.000000 8 C 4.269902 1.510786 0.000000 9 C 3.805455 2.539182 1.406483 0.000000 10 C 2.545984 3.823834 2.433939 1.399504 0.000000 11 C 1.512451 4.269661 2.759139 2.398436 1.405722 12 C 2.525508 3.673023 2.300837 2.712017 2.404943 13 H 3.645203 6.778443 5.536208 4.291621 3.225239 14 H 1.946375 7.270611 5.807245 5.610874 4.445988 15 H 5.693596 2.368383 2.438577 1.919031 3.182365 16 H 4.073894 4.992322 3.996301 2.592121 2.142823 17 H 3.019235 5.680406 4.415354 3.204470 2.142336 18 H 1.101636 6.283823 4.791009 4.076200 2.717935 19 H 1.099242 6.222543 4.740842 4.223480 2.973076 20 H 6.290551 1.100151 2.180587 2.883063 4.202657 21 H 6.297636 1.099788 2.179430 2.886378 4.206586 22 H 6.184969 1.091628 2.128605 3.419989 4.562520 23 H 2.722023 4.502033 3.265379 3.796186 3.391793 11 12 13 14 15 11 C 0.000000 12 C 1.397497 0.000000 13 H 3.861316 5.202908 0.000000 14 H 3.218867 3.649105 5.232924 0.000000 15 H 4.316690 4.488475 5.380131 7.525810 0.000000 16 H 3.439406 4.547115 2.341276 5.977439 3.249651 17 H 2.880053 4.171224 2.306003 4.716289 4.452501 18 H 2.152640 3.358646 3.182430 2.402014 5.855643 19 H 2.140354 3.098618 3.351116 2.245720 6.043508 20 H 4.802229 4.337093 6.839968 7.874724 2.241871 21 H 4.802789 4.333820 7.118380 7.818711 2.270054 22 H 4.719734 3.822081 7.617852 7.464000 3.458948 23 H 2.150708 1.084536 5.909861 3.217104 5.548646 16 17 18 19 20 16 H 0.000000 17 H 1.774956 0.000000 18 H 3.746393 2.337132 0.000000 19 H 4.260546 3.468510 1.760518 0.000000 20 H 5.080790 6.059956 6.804002 6.573222 0.000000 21 H 5.101921 5.782133 6.651990 6.852254 1.776238 22 H 5.966921 6.500480 6.805870 6.642581 1.771120 23 H 5.523724 4.952366 3.667190 3.260549 5.194614 21 22 23 21 H 0.000000 22 H 1.771935 0.000000 23 H 5.185337 4.436965 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.715180 2.230004 0.728187 2 8 0 2.879689 -1.822603 -0.336035 3 8 0 -1.983650 1.704132 -0.281746 4 7 0 -1.147362 -1.810944 0.208740 5 6 0 0.811136 1.996494 -0.356745 6 6 0 2.400028 -0.521979 -0.010379 7 6 0 -3.370685 -0.817484 0.113992 8 6 0 -1.865723 -0.693610 0.066879 9 6 0 -1.247890 0.556148 -0.119087 10 6 0 0.147578 0.655917 -0.155502 11 6 0 0.887606 -0.529734 -0.005029 12 6 0 0.187660 -1.726284 0.172009 13 1 0 2.163664 3.071713 0.552661 14 1 0 3.823100 -1.845303 -0.120184 15 1 0 -2.923835 1.488080 -0.192504 16 1 0 0.049453 2.781271 -0.410319 17 1 0 1.354835 1.991171 -1.317065 18 1 0 2.768130 0.223870 -0.732745 19 1 0 2.760645 -0.198468 0.976348 20 1 0 -3.812354 -0.233735 0.935270 21 1 0 -3.844967 -0.488805 -0.822256 22 1 0 -3.630561 -1.865885 0.272018 23 1 0 0.735418 -2.656364 0.277508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2762954 0.7727337 0.5005569 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2112151251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857941181 A.U. after 13 cycles Convg = 0.2552D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000727160 RMS 0.000150408 Step number 22 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.63D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00212 0.00231 0.00374 0.01074 0.01195 Eigenvalues --- 0.01514 0.01595 0.01682 0.01920 0.02074 Eigenvalues --- 0.02245 0.02481 0.02877 0.03497 0.06693 Eigenvalues --- 0.07089 0.07170 0.07616 0.07673 0.07882 Eigenvalues --- 0.11317 0.11329 0.14047 0.14141 0.15824 Eigenvalues --- 0.15902 0.16002 0.16036 0.16173 0.16225 Eigenvalues --- 0.17178 0.22630 0.23256 0.23506 0.24128 Eigenvalues --- 0.24793 0.25201 0.26368 0.28391 0.32367 Eigenvalues --- 0.33120 0.33987 0.34382 0.34434 0.34708 Eigenvalues --- 0.34727 0.34983 0.35071 0.35501 0.35623 Eigenvalues --- 0.38374 0.40881 0.41656 0.41882 0.43310 Eigenvalues --- 0.45658 0.49680 0.51330 0.51437 0.53517 Eigenvalues --- 0.54753 0.57129 0.743651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06837 -0.06837 Cosine: 1.000 > 0.500 Length: 1.000 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01112778 RMS(Int)= 0.00011843 Iteration 2 RMS(Cart)= 0.00012828 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70495 0.00010 0.00015 0.00004 0.00020 2.70515 R2 1.83257 0.00003 0.00004 0.00005 0.00009 1.83266 R3 2.69095 0.00015 -0.00012 0.00065 0.00053 2.69148 R4 1.82936 0.00009 -0.00002 0.00014 0.00012 1.82948 R5 2.59496 -0.00036 -0.00026 0.00004 -0.00022 2.59475 R6 1.83078 0.00014 0.00005 -0.00003 0.00002 1.83081 R7 2.52447 -0.00005 -0.00012 0.00033 0.00021 2.52468 R8 2.52885 -0.00014 0.00010 -0.00032 -0.00023 2.52862 R9 2.85214 -0.00001 0.00003 0.00017 0.00020 2.85235 R10 2.06915 0.00000 0.00001 -0.00016 -0.00014 2.06900 R11 2.08543 -0.00006 -0.00005 0.00009 0.00004 2.08548 R12 2.85812 -0.00014 -0.00001 -0.00009 -0.00010 2.85802 R13 2.08179 -0.00026 0.00015 -0.00029 -0.00015 2.08164 R14 2.07727 0.00014 -0.00001 -0.00012 -0.00013 2.07714 R15 2.85497 0.00003 0.00005 -0.00002 0.00003 2.85500 R16 2.07898 -0.00000 0.00000 -0.00003 -0.00003 2.07895 R17 2.07830 0.00001 0.00000 -0.00000 0.00000 2.07830 R18 2.06288 0.00000 0.00000 -0.00000 -0.00000 2.06288 R19 2.65787 0.00020 0.00016 0.00015 0.00031 2.65818 R20 2.64468 0.00002 -0.00006 0.00006 0.00000 2.64468 R21 2.65643 -0.00000 0.00006 -0.00055 -0.00049 2.65594 R22 2.64089 -0.00018 -0.00014 -0.00001 -0.00016 2.64073 R23 2.04948 0.00024 -0.00001 0.00021 0.00019 2.04967 A1 1.87182 0.00013 0.00003 0.00111 0.00114 1.87295 A2 1.87412 0.00003 0.00009 0.00001 0.00010 1.87422 A3 1.89930 0.00004 0.00007 0.00027 0.00034 1.89964 A4 2.07217 -0.00011 0.00005 -0.00025 -0.00021 2.07197 A5 1.89812 -0.00009 0.00006 0.00001 0.00007 1.89819 A6 1.93854 0.00004 -0.00012 0.00043 0.00030 1.93885 A7 1.92750 0.00004 0.00000 -0.00014 -0.00014 1.92737 A8 1.91484 0.00003 -0.00001 0.00030 0.00029 1.91513 A9 1.90535 0.00001 0.00006 -0.00040 -0.00034 1.90501 A10 1.87927 -0.00002 0.00002 -0.00022 -0.00020 1.87907 A11 1.91024 -0.00073 0.00019 -0.00202 -0.00183 1.90840 A12 1.93464 0.00021 -0.00010 -0.00014 -0.00024 1.93440 A13 1.94291 0.00003 0.00022 -0.00073 -0.00051 1.94240 A14 1.91763 0.00028 -0.00032 0.00049 0.00017 1.91781 A15 1.90328 0.00028 -0.00017 0.00164 0.00147 1.90475 A16 1.85431 -0.00004 0.00016 0.00091 0.00106 1.85537 A17 1.96026 -0.00002 -0.00001 -0.00006 -0.00007 1.96018 A18 1.95901 -0.00000 0.00001 -0.00007 -0.00007 1.95894 A19 1.89695 0.00002 0.00001 0.00009 0.00010 1.89706 A20 1.87948 0.00001 0.00002 0.00014 0.00017 1.87964 A21 1.88174 0.00000 -0.00003 -0.00001 -0.00004 1.88170 A22 1.88346 -0.00001 -0.00001 -0.00009 -0.00009 1.88337 A23 2.05305 -0.00002 0.00003 -0.00024 -0.00020 2.05285 A24 2.11884 0.00009 0.00006 0.00015 0.00021 2.11905 A25 2.11129 -0.00007 -0.00010 0.00009 -0.00001 2.11129 A26 2.12132 0.00006 0.00005 0.00028 0.00033 2.12165 A27 2.06187 0.00003 0.00007 -0.00005 0.00002 2.06189 A28 2.09994 -0.00009 -0.00011 -0.00021 -0.00033 2.09961 A29 2.10038 0.00005 0.00003 0.00076 0.00078 2.10116 A30 2.13174 0.00003 -0.00003 -0.00078 -0.00081 2.13093 A31 2.05105 -0.00008 0.00001 0.00002 0.00003 2.05108 A32 2.11967 0.00063 -0.00051 0.00113 0.00062 2.12029 A33 2.10097 -0.00073 0.00040 -0.00136 -0.00096 2.10001 A34 2.06242 0.00009 0.00011 0.00022 0.00033 2.06275 A35 2.16194 0.00010 -0.00011 0.00007 -0.00004 2.16190 A36 2.03413 -0.00005 0.00002 0.00009 0.00011 2.03424 A37 2.08706 -0.00005 0.00010 -0.00016 -0.00006 2.08699 D1 3.08889 0.00000 -0.00040 0.01422 0.01382 3.10271 D2 -1.08535 0.00000 -0.00046 0.01487 0.01441 -1.07094 D3 0.99844 0.00003 -0.00051 0.01478 0.01427 1.01271 D4 -2.90187 0.00003 -0.00485 -0.00026 -0.00511 -2.90698 D5 1.26342 0.00001 -0.00452 0.00056 -0.00396 1.25946 D6 -0.79660 -0.00009 -0.00479 -0.00002 -0.00481 -0.80141 D7 0.05600 -0.00001 0.00005 -0.00202 -0.00197 0.05403 D8 -3.09612 -0.00000 0.00017 -0.00071 -0.00054 -3.09666 D9 -3.14029 -0.00000 -0.00002 -0.00031 -0.00032 -3.14062 D10 0.00059 -0.00000 -0.00007 -0.00007 -0.00014 0.00045 D11 0.00201 0.00000 0.00001 0.00056 0.00057 0.00257 D12 -3.12779 0.00001 -0.00039 -0.00006 -0.00045 -3.12823 D13 2.16758 0.00001 -0.00564 0.01420 0.00856 2.17614 D14 -0.97932 0.00005 -0.00509 0.01384 0.00874 -0.97058 D15 0.04411 0.00000 -0.00552 0.01348 0.00796 0.05207 D16 -3.10279 0.00004 -0.00497 0.01312 0.00815 -3.09464 D17 -2.01143 0.00000 -0.00557 0.01380 0.00823 -2.00320 D18 1.12485 0.00005 -0.00502 0.01344 0.00841 1.13327 D19 -2.76992 -0.00019 -0.00722 -0.02002 -0.02724 -2.79715 D20 0.38897 -0.00014 -0.00756 -0.01907 -0.02664 0.36233 D21 -0.64178 -0.00021 -0.00742 -0.02119 -0.02861 -0.67039 D22 2.51711 -0.00016 -0.00777 -0.02024 -0.02801 2.48910 D23 1.38404 0.00006 -0.00750 -0.01889 -0.02639 1.35765 D24 -1.74026 0.00011 -0.00785 -0.01794 -0.02579 -1.76605 D25 2.08668 0.00000 -0.00047 0.00120 0.00073 2.08742 D26 -1.05421 0.00000 -0.00041 0.00097 0.00055 -1.05365 D27 -2.07576 0.00001 -0.00044 0.00129 0.00085 -2.07491 D28 1.06654 0.00000 -0.00039 0.00105 0.00067 1.06721 D29 0.00615 0.00000 -0.00043 0.00120 0.00076 0.00691 D30 -3.13474 0.00000 -0.00038 0.00096 0.00058 -3.13416 D31 3.12732 0.00001 0.00022 0.00030 0.00052 3.12785 D32 -0.00351 -0.00000 0.00009 -0.00103 -0.00094 -0.00445 D33 -0.01500 0.00001 0.00017 0.00055 0.00071 -0.01429 D34 3.13735 -0.00000 0.00004 -0.00079 -0.00075 3.13660 D35 0.00907 0.00004 0.00034 -0.00004 0.00031 0.00938 D36 -3.12746 -0.00000 -0.00018 0.00032 0.00014 -3.12732 D37 3.14026 0.00005 0.00047 0.00126 0.00172 -3.14120 D38 0.00374 0.00001 -0.00006 0.00161 0.00155 0.00529 D39 0.02079 0.00000 -0.00088 0.00016 -0.00072 0.02008 D40 -3.13772 -0.00006 -0.00053 -0.00078 -0.00132 -3.13904 D41 -3.12596 0.00004 -0.00034 -0.00020 -0.00054 -3.12650 D42 -0.00129 -0.00001 0.00000 -0.00114 -0.00114 -0.00243 D43 3.12323 -0.00004 0.00035 -0.00083 -0.00048 3.12274 D44 -0.03050 -0.00005 0.00076 -0.00020 0.00056 -0.02994 D45 -0.00163 0.00001 0.00002 0.00007 0.00009 -0.00154 D46 3.12783 -0.00000 0.00043 0.00071 0.00114 3.12896 Item Value Threshold Converged? Maximum Force 0.000727 0.002500 YES RMS Force 0.000150 0.001667 YES Maximum Displacement 0.048279 0.010000 NO RMS Displacement 0.011131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.339616 0.000000 3 O 3.877173 6.010961 0.000000 4 N 4.978625 4.055743 3.646696 0.000000 5 C 1.431501 4.350542 2.812066 4.319012 0.000000 6 C 2.921748 1.424272 4.924087 3.779921 2.997398 7 C 5.964855 6.342416 2.905492 2.436985 5.063221 8 C 4.672157 4.890740 2.426087 1.336003 3.819085 9 C 3.510982 4.769877 1.373082 2.392181 2.524680 10 C 2.391055 3.696381 2.378323 2.809870 1.509396 11 C 2.968335 2.396431 3.648076 2.413981 2.551041 12 C 4.273671 2.731973 4.085164 1.338088 3.811124 13 H 0.969800 5.029120 4.447562 5.909567 1.953444 14 H 4.653565 0.968117 6.809364 4.977044 4.891113 15 H 4.794944 6.684795 0.968821 3.769076 3.774061 16 H 2.091831 5.412335 2.306798 4.786847 1.094870 17 H 2.090451 4.244193 3.502642 4.800668 1.103587 18 H 2.712836 2.087567 5.006159 4.506880 2.684189 19 H 2.623338 2.091331 5.254241 4.305014 3.202998 20 H 6.060833 6.987403 2.929072 3.180984 5.293577 21 H 6.385462 6.873746 2.927929 3.175832 5.300143 22 H 6.752706 6.531972 3.970880 2.484563 5.920310 23 H 4.998355 2.365242 5.169302 2.065071 4.695888 6 7 8 9 10 6 C 0.000000 7 C 5.779107 0.000000 8 C 4.269402 1.510799 0.000000 9 C 3.805504 2.539331 1.406648 0.000000 10 C 2.546157 3.823822 2.433855 1.399507 0.000000 11 C 1.512397 4.269275 2.758742 2.398240 1.405465 12 C 2.524696 3.672818 2.300691 2.712168 2.404889 13 H 3.645813 6.779232 5.536780 4.292821 3.226234 14 H 1.946732 7.267998 5.805049 5.611430 4.447728 15 H 5.693817 2.369256 2.439198 1.919162 3.182467 16 H 4.073192 4.994451 3.997796 2.593600 2.143069 17 H 3.024775 5.677952 4.413726 3.201895 2.142199 18 H 1.101559 6.283449 4.790701 4.081635 2.726483 19 H 1.099175 6.224665 4.742604 4.218127 2.963653 20 H 6.290115 1.100133 2.180533 2.882905 4.202283 21 H 6.297190 1.099789 2.179397 2.886690 4.206919 22 H 6.184287 1.091627 2.128693 3.420207 4.562519 23 H 2.720732 4.502038 3.265443 3.796450 3.391741 11 12 13 14 15 11 C 0.000000 12 C 1.397415 0.000000 13 H 3.861507 5.202758 0.000000 14 H 3.218463 3.644570 5.233069 0.000000 15 H 4.316625 4.488855 5.381761 7.526854 0.000000 16 H 3.438864 4.547249 2.337352 5.981015 3.251905 17 H 2.882238 4.172735 2.311915 4.733146 4.447847 18 H 2.152660 3.351865 3.211264 2.400632 5.862776 19 H 2.141338 3.109098 3.324861 2.247052 6.036489 20 H 4.801833 4.337108 6.839951 7.869491 2.242325 21 H 4.802348 4.333306 7.120493 7.819879 2.271252 22 H 4.719396 3.821907 7.618189 7.459886 3.459814 23 H 2.150681 1.084638 5.909099 3.209349 5.549202 16 17 18 19 20 16 H 0.000000 17 H 1.774787 0.000000 18 H 3.763595 2.354686 0.000000 19 H 4.237484 3.452756 1.761105 0.000000 20 H 5.080692 6.056777 6.807865 6.574324 0.000000 21 H 5.106727 5.779243 6.649944 6.851957 1.776333 22 H 5.968834 6.498762 6.802714 6.648426 1.771079 23 H 5.523596 4.954782 3.655792 3.276983 5.194831 21 22 23 21 H 0.000000 22 H 1.771875 0.000000 23 H 5.185003 4.437014 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.723942 2.224018 0.723816 2 8 0 2.876389 -1.828306 -0.316764 3 8 0 -1.986211 1.705112 -0.275168 4 7 0 -1.145776 -1.810950 0.203756 5 6 0 0.809274 1.999598 -0.354245 6 6 0 2.399475 -0.519251 -0.020996 7 6 0 -3.370182 -0.819263 0.117314 8 6 0 -1.865460 -0.693743 0.066612 9 6 0 -1.249311 0.557236 -0.117970 10 6 0 0.146010 0.658192 -0.156790 11 6 0 0.887124 -0.527196 -0.012100 12 6 0 0.188932 -1.724899 0.163404 13 1 0 2.163141 3.072567 0.557746 14 1 0 3.821413 -1.846054 -0.107326 15 1 0 -2.926169 1.488250 -0.185360 16 1 0 0.048293 2.785702 -0.395321 17 1 0 1.344013 2.000437 -1.319625 18 1 0 2.765929 0.208081 -0.762704 19 1 0 2.763706 -0.173186 0.956634 20 1 0 -3.810285 -0.237476 0.940798 21 1 0 -3.847107 -0.489439 -0.817189 22 1 0 -3.628684 -1.868191 0.274084 23 1 0 0.738062 -2.654667 0.265522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2772782 0.7730448 0.5004110 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2822296846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857951312 A.U. after 11 cycles Convg = 0.7895D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000360125 RMS 0.000084428 Step number 23 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 7.44D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00199 0.00285 0.00376 0.01072 0.01167 Eigenvalues --- 0.01513 0.01618 0.01692 0.01911 0.02086 Eigenvalues --- 0.02272 0.02479 0.02867 0.03496 0.06722 Eigenvalues --- 0.07097 0.07170 0.07616 0.07671 0.07881 Eigenvalues --- 0.11162 0.11330 0.14014 0.14143 0.15812 Eigenvalues --- 0.15932 0.16002 0.16040 0.16173 0.16326 Eigenvalues --- 0.17204 0.22583 0.23213 0.23521 0.24225 Eigenvalues --- 0.24634 0.25264 0.26367 0.28348 0.30475 Eigenvalues --- 0.33087 0.33874 0.34334 0.34434 0.34707 Eigenvalues --- 0.34726 0.34966 0.34990 0.35511 0.35585 Eigenvalues --- 0.38189 0.41115 0.41600 0.41884 0.43394 Eigenvalues --- 0.46056 0.47666 0.51345 0.51416 0.52401 Eigenvalues --- 0.54991 0.56697 0.738241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.57878 0.39450 -0.02318 0.08533 -0.18516 DIIS coeff's: -0.08752 0.16837 0.01981 0.04619 -0.04095 DIIS coeff's: 0.04383 Cosine: 0.766 > 0.500 Length: 1.433 GDIIS step was calculated using 11 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00365089 RMS(Int)= 0.00002389 Iteration 2 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70515 -0.00009 0.00004 -0.00005 -0.00001 2.70514 R2 1.83266 -0.00005 -0.00004 -0.00001 -0.00006 1.83260 R3 2.69148 0.00005 0.00005 0.00001 0.00006 2.69155 R4 1.82948 -0.00001 0.00003 0.00000 0.00003 1.82950 R5 2.59475 -0.00028 -0.00036 -0.00030 -0.00066 2.59408 R6 1.83081 0.00013 0.00012 0.00011 0.00023 1.83103 R7 2.52468 -0.00019 -0.00040 -0.00009 -0.00049 2.52419 R8 2.52862 0.00010 0.00026 0.00002 0.00028 2.52890 R9 2.85235 0.00001 -0.00012 0.00010 -0.00003 2.85232 R10 2.06900 0.00006 0.00015 -0.00001 0.00014 2.06914 R11 2.08548 -0.00002 -0.00018 0.00004 -0.00014 2.08534 R12 2.85802 0.00006 0.00009 0.00006 0.00015 2.85817 R13 2.08164 -0.00004 -0.00005 -0.00000 -0.00006 2.08159 R14 2.07714 -0.00002 0.00005 0.00001 0.00006 2.07720 R15 2.85500 0.00003 0.00014 0.00002 0.00016 2.85516 R16 2.07895 0.00001 0.00003 -0.00001 0.00002 2.07897 R17 2.07830 0.00001 0.00003 0.00001 0.00003 2.07833 R18 2.06288 0.00000 0.00001 -0.00000 0.00001 2.06289 R19 2.65818 0.00003 0.00023 0.00005 0.00029 2.65846 R20 2.64468 -0.00006 -0.00003 -0.00001 -0.00003 2.64465 R21 2.65594 0.00028 0.00026 0.00015 0.00042 2.65636 R22 2.64073 -0.00004 -0.00010 -0.00007 -0.00017 2.64056 R23 2.04967 0.00007 0.00011 0.00006 0.00016 2.04983 A1 1.87295 -0.00010 -0.00056 0.00005 -0.00051 1.87244 A2 1.87422 -0.00001 -0.00008 -0.00002 -0.00010 1.87412 A3 1.89964 -0.00002 -0.00002 0.00003 0.00002 1.89966 A4 2.07197 -0.00002 -0.00015 0.00001 -0.00014 2.07183 A5 1.89819 0.00007 0.00005 -0.00003 0.00002 1.89821 A6 1.93885 -0.00005 -0.00022 -0.00004 -0.00026 1.93859 A7 1.92737 0.00001 0.00014 0.00001 0.00015 1.92752 A8 1.91513 -0.00005 -0.00046 0.00011 -0.00034 1.91479 A9 1.90501 0.00002 0.00042 0.00002 0.00044 1.90546 A10 1.87907 -0.00000 0.00007 -0.00007 -0.00000 1.87907 A11 1.90840 -0.00009 -0.00013 0.00001 -0.00012 1.90829 A12 1.93440 0.00001 0.00029 -0.00015 0.00014 1.93454 A13 1.94240 0.00001 -0.00016 0.00000 -0.00016 1.94224 A14 1.91781 0.00005 -0.00005 0.00014 0.00009 1.91790 A15 1.90475 0.00003 -0.00005 -0.00000 -0.00005 1.90469 A16 1.85537 -0.00002 0.00010 0.00001 0.00011 1.85548 A17 1.96018 0.00000 0.00001 -0.00001 -0.00001 1.96017 A18 1.95894 0.00001 0.00011 -0.00003 0.00008 1.95903 A19 1.89706 -0.00001 0.00001 -0.00001 0.00000 1.89706 A20 1.87964 -0.00001 -0.00008 0.00003 -0.00005 1.87960 A21 1.88170 0.00001 -0.00005 0.00005 -0.00000 1.88170 A22 1.88337 -0.00000 -0.00000 -0.00003 -0.00003 1.88333 A23 2.05285 0.00005 0.00023 0.00006 0.00029 2.05314 A24 2.11905 0.00004 0.00012 0.00010 0.00022 2.11927 A25 2.11129 -0.00010 -0.00036 -0.00016 -0.00052 2.11077 A26 2.12165 0.00001 -0.00006 0.00002 -0.00004 2.12161 A27 2.06189 -0.00005 0.00003 0.00009 0.00012 2.06201 A28 2.09961 0.00004 0.00003 -0.00011 -0.00008 2.09953 A29 2.10116 -0.00031 -0.00088 0.00005 -0.00083 2.10033 A30 2.13093 0.00035 0.00097 -0.00008 0.00089 2.13182 A31 2.05108 -0.00004 -0.00009 0.00003 -0.00006 2.05102 A32 2.12029 0.00036 0.00059 0.00008 0.00067 2.12096 A33 2.10001 -0.00027 -0.00051 -0.00007 -0.00058 2.09943 A34 2.06275 -0.00009 -0.00008 -0.00000 -0.00009 2.06266 A35 2.16190 0.00007 0.00017 -0.00002 0.00015 2.16205 A36 2.03424 -0.00004 -0.00007 -0.00014 -0.00021 2.03403 A37 2.08699 -0.00003 -0.00010 0.00016 0.00006 2.08706 D1 3.10271 0.00001 -0.00203 -0.00172 -0.00376 3.09895 D2 -1.07094 -0.00004 -0.00270 -0.00163 -0.00433 -1.07527 D3 1.01271 -0.00007 -0.00267 -0.00173 -0.00440 1.00831 D4 -2.90698 -0.00001 -0.01529 0.00083 -0.01445 -2.92144 D5 1.25946 -0.00003 -0.01533 0.00075 -0.01458 1.24488 D6 -0.80141 -0.00002 -0.01554 0.00084 -0.01470 -0.81611 D7 0.05403 0.00001 0.00137 -0.00007 0.00130 0.05533 D8 -3.09666 -0.00001 0.00047 0.00003 0.00049 -3.09617 D9 -3.14062 -0.00000 -0.00014 0.00033 0.00020 -3.14042 D10 0.00045 -0.00000 -0.00008 0.00010 0.00002 0.00047 D11 0.00257 -0.00001 -0.00023 -0.00009 -0.00032 0.00226 D12 -3.12823 0.00001 -0.00028 0.00019 -0.00009 -3.12833 D13 2.17614 -0.00004 -0.00655 0.00057 -0.00598 2.17016 D14 -0.97058 -0.00006 -0.00644 0.00042 -0.00602 -0.97660 D15 0.05207 0.00001 -0.00602 0.00057 -0.00546 0.04662 D16 -3.09464 -0.00001 -0.00592 0.00041 -0.00550 -3.10015 D17 -2.00320 0.00003 -0.00609 0.00057 -0.00552 -2.00872 D18 1.13327 0.00001 -0.00599 0.00042 -0.00556 1.12771 D19 -2.79715 -0.00000 -0.00683 0.00003 -0.00681 -2.80396 D20 0.36233 -0.00001 -0.00687 -0.00033 -0.00720 0.35513 D21 -0.67039 -0.00001 -0.00658 -0.00007 -0.00665 -0.67704 D22 2.48910 -0.00002 -0.00662 -0.00042 -0.00704 2.48205 D23 1.35765 0.00002 -0.00652 0.00002 -0.00650 1.35115 D24 -1.76605 0.00001 -0.00656 -0.00034 -0.00690 -1.77294 D25 2.08742 0.00000 -0.00206 0.00054 -0.00153 2.08589 D26 -1.05365 0.00000 -0.00212 0.00077 -0.00135 -1.05501 D27 -2.07491 0.00000 -0.00207 0.00054 -0.00153 -2.07644 D28 1.06721 0.00000 -0.00213 0.00077 -0.00136 1.06585 D29 0.00691 0.00000 -0.00200 0.00048 -0.00152 0.00539 D30 -3.13416 0.00000 -0.00206 0.00071 -0.00135 -3.13551 D31 3.12785 -0.00002 -0.00032 -0.00004 -0.00036 3.12748 D32 -0.00445 0.00001 0.00060 -0.00014 0.00046 -0.00399 D33 -0.01429 -0.00002 -0.00026 -0.00029 -0.00055 -0.01483 D34 3.13660 0.00001 0.00066 -0.00038 0.00028 3.13688 D35 0.00938 0.00000 0.00021 -0.00008 0.00012 0.00950 D36 -3.12732 0.00002 0.00011 0.00006 0.00017 -3.12716 D37 -3.14120 -0.00002 -0.00069 0.00001 -0.00067 3.14131 D38 0.00529 -0.00000 -0.00079 0.00015 -0.00063 0.00466 D39 0.02008 0.00001 0.00034 -0.00033 0.00002 0.02010 D40 -3.13904 0.00001 0.00038 0.00001 0.00040 -3.13864 D41 -3.12650 -0.00001 0.00044 -0.00048 -0.00003 -3.12653 D42 -0.00243 -0.00001 0.00049 -0.00013 0.00035 -0.00208 D43 3.12274 0.00002 0.00005 0.00045 0.00051 3.12326 D44 -0.02994 0.00000 0.00010 0.00017 0.00028 -0.02966 D45 -0.00154 0.00001 0.00002 0.00010 0.00013 -0.00141 D46 3.12896 -0.00001 0.00007 -0.00018 -0.00011 3.12885 Item Value Threshold Converged? Maximum Force 0.000360 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.015174 0.010000 NO RMS Displacement 0.003651 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.348095 0.000000 3 O 3.872099 6.012090 0.000000 4 N 4.979314 4.053850 3.646311 0.000000 5 C 1.431497 4.354495 2.810976 4.319143 0.000000 6 C 2.930246 1.424306 4.924577 3.779827 2.999654 7 C 5.961750 6.341590 2.904823 2.437057 5.062404 8 C 4.670567 4.889875 2.425886 1.335742 3.818769 9 C 3.508238 4.770593 1.372730 2.392237 2.524054 10 C 2.391056 3.697858 2.378092 2.810037 1.509381 11 C 2.972051 2.396426 3.647963 2.414126 2.551844 12 C 4.276347 2.729673 4.084798 1.338236 3.811533 13 H 0.969770 5.035573 4.444074 5.909941 1.953074 14 H 4.662487 0.968132 6.810195 4.979271 4.892600 15 H 4.789573 6.685496 0.968941 3.768608 3.773098 16 H 2.091704 5.415753 2.304618 4.786153 1.094943 17 H 2.090497 4.246990 3.505171 4.801255 1.103513 18 H 2.729126 2.087671 5.009137 4.505710 2.691030 19 H 2.625786 2.091275 5.252081 4.307165 3.200129 20 H 6.056557 6.985471 2.929482 3.180516 5.293195 21 H 6.381433 6.874664 2.926029 3.176437 5.298316 22 H 6.750922 6.530572 3.970270 2.484848 5.919862 23 H 5.002481 2.361116 5.169015 2.065137 4.696648 6 7 8 9 10 6 C 0.000000 7 C 5.779225 0.000000 8 C 4.269427 1.510884 0.000000 9 C 3.805993 2.539166 1.406799 0.000000 10 C 2.546897 3.823720 2.433912 1.399489 0.000000 11 C 1.512476 4.269352 2.758724 2.398370 1.405686 12 C 2.524267 3.672937 2.300499 2.712158 2.404940 13 H 3.651227 6.776982 5.535661 4.290892 3.225925 14 H 1.946706 7.269922 5.806677 5.612749 4.448787 15 H 5.694250 2.368364 2.438971 1.918953 3.182351 16 H 4.075515 4.992401 3.996588 2.592149 2.142861 17 H 3.023156 5.679649 4.415104 3.203570 2.142454 18 H 1.101528 6.283681 4.790913 4.083695 2.729367 19 H 1.099209 6.225347 4.743099 4.216975 2.961739 20 H 6.290172 1.100146 2.180611 2.883105 4.202419 21 H 6.297339 1.099807 2.179544 2.885968 4.206322 22 H 6.184533 1.091634 2.128773 3.420200 4.562660 23 H 2.720090 4.502177 3.265236 3.796523 3.391937 11 12 13 14 15 11 C 0.000000 12 C 1.397324 0.000000 13 H 3.863484 5.204273 0.000000 14 H 3.219793 3.646680 5.238591 0.000000 15 H 4.316555 4.488494 5.378058 7.527939 0.000000 16 H 3.439404 4.547120 2.338304 5.982506 3.249854 17 H 2.881354 4.172289 2.310038 4.729674 4.450718 18 H 2.152773 3.349974 3.224111 2.395194 5.865382 19 H 2.141392 3.111401 3.324154 2.251354 6.034811 20 H 4.801751 4.336717 6.837306 7.871280 2.242492 21 H 4.802429 4.333843 7.117006 7.821615 2.269165 22 H 4.719728 3.822333 7.616958 7.462338 3.458931 23 H 2.150709 1.084724 5.911688 3.211941 5.548873 16 17 18 19 20 16 H 0.000000 17 H 1.774785 0.000000 18 H 3.769700 2.355899 0.000000 19 H 4.236307 3.444921 1.761178 0.000000 20 H 5.080269 6.058943 6.809341 6.574569 0.000000 21 H 5.102344 5.780918 6.649684 6.851836 1.776328 22 H 5.967138 6.500173 6.802204 6.650539 1.771094 23 H 5.523843 4.954030 3.652608 3.280819 5.194293 21 22 23 21 H 0.000000 22 H 1.771873 0.000000 23 H 5.185786 4.437440 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.715702 2.230871 0.725643 2 8 0 2.878133 -1.828856 -0.310358 3 8 0 -1.987422 1.702479 -0.274767 4 7 0 -1.143045 -1.812395 0.203018 5 6 0 0.806481 2.001002 -0.355865 6 6 0 2.400986 -0.517905 -0.023327 7 6 0 -3.368468 -0.822701 0.117885 8 6 0 -1.863774 -0.696093 0.066531 9 6 0 -1.249178 0.555847 -0.117867 10 6 0 0.145983 0.658352 -0.157711 11 6 0 0.888566 -0.526429 -0.013431 12 6 0 0.191696 -1.724773 0.162231 13 1 0 2.155567 3.078539 0.557030 14 1 0 3.826047 -1.841031 -0.113910 15 1 0 -2.927140 1.484546 -0.183763 16 1 0 0.043275 2.784773 -0.401922 17 1 0 1.345247 2.001287 -1.318918 18 1 0 2.766753 0.204513 -0.770115 19 1 0 2.765635 -0.165218 0.951817 20 1 0 -3.808472 -0.242647 0.942660 21 1 0 -3.846243 -0.491555 -0.815736 22 1 0 -3.626192 -1.872080 0.272962 23 1 0 0.741784 -2.654119 0.263942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2753985 0.7735871 0.5003403 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2398855869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -591.857952168 A.U. after 9 cycles Convg = 0.7397D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000103171 RMS 0.000026240 Step number 24 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.53D+00 RLast= 3.44D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00200 0.00265 0.00351 0.01056 0.01132 Eigenvalues --- 0.01503 0.01627 0.01696 0.01899 0.02072 Eigenvalues --- 0.02279 0.02473 0.02868 0.03499 0.06725 Eigenvalues --- 0.07058 0.07170 0.07614 0.07632 0.07897 Eigenvalues --- 0.11288 0.11327 0.14018 0.14143 0.15842 Eigenvalues --- 0.15957 0.16003 0.16051 0.16173 0.16368 Eigenvalues --- 0.17204 0.22762 0.23350 0.23527 0.24305 Eigenvalues --- 0.24819 0.25265 0.26414 0.28571 0.30694 Eigenvalues --- 0.33026 0.33851 0.34373 0.34442 0.34707 Eigenvalues --- 0.34726 0.34944 0.34969 0.35514 0.35579 Eigenvalues --- 0.38046 0.41210 0.41535 0.42149 0.43431 Eigenvalues --- 0.45820 0.48368 0.51366 0.51451 0.52092 Eigenvalues --- 0.54805 0.56410 0.732721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.27885 -0.29784 -0.12391 0.08752 0.15766 DIIS coeff's: -0.09079 -0.02098 0.04892 -0.00798 -0.03965 DIIS coeff's: 0.00804 0.02576 -0.01692 0.00472 -0.00660 DIIS coeff's: -0.00708 0.01941 -0.01749 -0.00163 Cosine: 0.914 > 0.500 Length: 1.850 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00664481 RMS(Int)= 0.00004398 Iteration 2 RMS(Cart)= 0.00004485 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70514 -0.00002 0.00001 -0.00010 -0.00009 2.70505 R2 1.83260 -0.00001 -0.00001 0.00000 -0.00001 1.83259 R3 2.69155 -0.00006 -0.00002 -0.00002 -0.00004 2.69151 R4 1.82950 -0.00001 -0.00001 -0.00001 -0.00002 1.82948 R5 2.59408 -0.00005 -0.00005 -0.00005 -0.00010 2.59398 R6 1.83103 0.00001 0.00004 0.00000 0.00004 1.83108 R7 2.52419 -0.00002 -0.00005 -0.00004 -0.00009 2.52410 R8 2.52890 0.00005 0.00000 0.00009 0.00009 2.52899 R9 2.85232 -0.00002 -0.00005 -0.00000 -0.00005 2.85226 R10 2.06914 0.00000 0.00006 -0.00001 0.00004 2.06919 R11 2.08534 0.00001 0.00002 0.00001 0.00004 2.08537 R12 2.85817 -0.00005 -0.00004 -0.00004 -0.00007 2.85809 R13 2.08159 0.00006 -0.00008 -0.00001 -0.00009 2.08150 R14 2.07720 -0.00001 0.00006 0.00003 0.00009 2.07729 R15 2.85516 0.00000 0.00004 -0.00001 0.00003 2.85519 R16 2.07897 0.00000 0.00002 -0.00001 0.00000 2.07898 R17 2.07833 0.00000 0.00001 -0.00001 0.00000 2.07833 R18 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R19 2.65846 0.00002 0.00001 0.00002 0.00003 2.65850 R20 2.64465 -0.00002 -0.00003 -0.00001 -0.00004 2.64461 R21 2.65636 -0.00003 0.00013 -0.00003 0.00009 2.65645 R22 2.64056 -0.00002 -0.00000 -0.00002 -0.00002 2.64054 R23 2.04983 -0.00001 0.00002 -0.00004 -0.00003 2.04980 A1 1.87244 0.00000 0.00001 -0.00003 -0.00001 1.87243 A2 1.87412 -0.00002 -0.00008 0.00001 -0.00006 1.87405 A3 1.89966 -0.00000 0.00001 0.00001 0.00001 1.89967 A4 2.07183 0.00001 -0.00001 0.00002 0.00001 2.07184 A5 1.89821 -0.00001 0.00001 0.00016 0.00017 1.89839 A6 1.93859 0.00003 -0.00007 -0.00003 -0.00010 1.93849 A7 1.92752 -0.00002 -0.00000 0.00009 0.00008 1.92760 A8 1.91479 0.00001 0.00006 -0.00010 -0.00004 1.91474 A9 1.90546 -0.00001 -0.00003 -0.00003 -0.00005 1.90540 A10 1.87907 -0.00000 0.00002 -0.00009 -0.00007 1.87900 A11 1.90829 -0.00001 -0.00006 0.00002 -0.00004 1.90825 A12 1.93454 0.00000 0.00019 0.00006 0.00025 1.93479 A13 1.94224 0.00003 0.00001 0.00012 0.00013 1.94237 A14 1.91790 -0.00002 0.00029 -0.00003 0.00026 1.91816 A15 1.90469 -0.00000 -0.00009 -0.00016 -0.00025 1.90444 A16 1.85548 0.00000 -0.00034 -0.00002 -0.00035 1.85513 A17 1.96017 -0.00000 0.00005 -0.00005 0.00001 1.96018 A18 1.95903 0.00000 0.00002 -0.00001 0.00000 1.95903 A19 1.89706 -0.00000 -0.00003 0.00002 -0.00000 1.89706 A20 1.87960 -0.00000 -0.00002 0.00002 -0.00001 1.87959 A21 1.88170 0.00000 0.00000 0.00001 0.00001 1.88171 A22 1.88333 -0.00000 -0.00003 0.00002 -0.00002 1.88332 A23 2.05314 0.00001 0.00002 0.00004 0.00006 2.05320 A24 2.11927 0.00000 0.00008 -0.00008 -0.00000 2.11927 A25 2.11077 -0.00001 -0.00009 0.00004 -0.00006 2.11071 A26 2.12161 0.00000 0.00010 -0.00009 0.00001 2.12162 A27 2.06201 0.00001 -0.00005 0.00002 -0.00003 2.06198 A28 2.09953 -0.00001 -0.00005 0.00007 0.00001 2.09954 A29 2.10033 0.00009 -0.00011 -0.00002 -0.00013 2.10020 A30 2.13182 -0.00010 0.00009 0.00003 0.00011 2.13193 A31 2.05102 0.00002 0.00004 -0.00001 0.00002 2.05104 A32 2.12096 -0.00010 0.00005 0.00001 0.00005 2.12102 A33 2.09943 0.00008 -0.00001 0.00000 -0.00001 2.09942 A34 2.06266 0.00002 -0.00003 -0.00001 -0.00005 2.06261 A35 2.16205 -0.00003 0.00001 0.00001 0.00001 2.16206 A36 2.03403 0.00002 0.00006 -0.00003 0.00002 2.03405 A37 2.08706 0.00001 -0.00007 0.00003 -0.00004 2.08702 D1 3.09895 -0.00004 -0.00503 -0.00072 -0.00575 3.09320 D2 -1.07527 -0.00002 -0.00499 -0.00076 -0.00575 -1.08102 D3 1.00831 -0.00001 -0.00501 -0.00083 -0.00584 1.00246 D4 -2.92144 -0.00000 0.00556 0.00034 0.00591 -2.91553 D5 1.24488 0.00002 0.00512 0.00033 0.00544 1.25032 D6 -0.81611 0.00001 0.00541 0.00024 0.00565 -0.81047 D7 0.05533 0.00000 0.00053 -0.00012 0.00041 0.05574 D8 -3.09617 -0.00001 0.00042 -0.00003 0.00039 -3.09578 D9 -3.14042 0.00000 -0.00005 -0.00004 -0.00009 -3.14051 D10 0.00047 0.00000 -0.00004 0.00006 0.00002 0.00049 D11 0.00226 -0.00000 -0.00001 0.00012 0.00011 0.00236 D12 -3.12833 -0.00002 0.00045 -0.00018 0.00027 -3.12805 D13 2.17016 0.00005 0.00458 0.00037 0.00495 2.17511 D14 -0.97660 0.00005 0.00419 0.00034 0.00452 -0.97208 D15 0.04662 0.00002 0.00462 0.00037 0.00499 0.05160 D16 -3.10015 0.00002 0.00423 0.00034 0.00456 -3.09558 D17 -2.00872 0.00002 0.00457 0.00056 0.00512 -2.00359 D18 1.12771 0.00002 0.00418 0.00052 0.00470 1.13241 D19 -2.80396 0.00002 0.01624 -0.00034 0.01590 -2.78806 D20 0.35513 0.00004 0.01706 -0.00052 0.01654 0.37167 D21 -0.67704 0.00001 0.01662 -0.00027 0.01635 -0.66069 D22 2.48205 0.00003 0.01744 -0.00045 0.01699 2.49905 D23 1.35115 -0.00000 0.01633 -0.00040 0.01593 1.36707 D24 -1.77294 0.00001 0.01715 -0.00058 0.01657 -1.75637 D25 2.08589 0.00001 0.00027 0.00057 0.00085 2.08673 D26 -1.05501 0.00000 0.00026 0.00048 0.00074 -1.05427 D27 -2.07644 0.00001 0.00030 0.00055 0.00085 -2.07559 D28 1.06585 0.00000 0.00029 0.00045 0.00074 1.06659 D29 0.00539 0.00001 0.00025 0.00058 0.00083 0.00622 D30 -3.13551 0.00000 0.00024 0.00048 0.00072 -3.13478 D31 3.12748 -0.00001 -0.00025 -0.00004 -0.00030 3.12718 D32 -0.00399 0.00000 -0.00015 -0.00013 -0.00028 -0.00427 D33 -0.01483 -0.00000 -0.00024 0.00005 -0.00019 -0.01502 D34 3.13688 0.00001 -0.00014 -0.00003 -0.00017 3.13671 D35 0.00950 -0.00000 0.00011 -0.00009 0.00002 0.00952 D36 -3.12716 0.00000 0.00048 -0.00006 0.00042 -3.12673 D37 3.14131 -0.00001 0.00001 -0.00001 -0.00000 3.14131 D38 0.00466 -0.00001 0.00038 0.00003 0.00040 0.00506 D39 0.02010 0.00003 0.00076 -0.00000 0.00076 0.02086 D40 -3.13864 0.00002 -0.00003 0.00017 0.00013 -3.13851 D41 -3.12653 0.00003 0.00039 -0.00004 0.00035 -3.12618 D42 -0.00208 0.00001 -0.00041 0.00014 -0.00028 -0.00236 D43 3.12326 -0.00002 -0.00055 -0.00005 -0.00059 3.12266 D44 -0.02966 -0.00001 -0.00102 0.00026 -0.00076 -0.03042 D45 -0.00141 -0.00000 0.00025 -0.00022 0.00003 -0.00138 D46 3.12885 0.00001 -0.00022 0.00009 -0.00014 3.12871 Item Value Threshold Converged? Maximum Force 0.000103 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.029900 0.010000 NO RMS Displacement 0.006648 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.344293 0.000000 3 O 3.875265 6.009264 0.000000 4 N 4.979662 4.056475 3.646231 0.000000 5 C 1.431452 4.350220 2.810715 4.319104 0.000000 6 C 2.925946 1.424285 4.924538 3.779824 2.999890 7 C 5.964049 6.342240 2.904769 2.437076 5.062249 8 C 4.672095 4.890341 2.425863 1.335694 3.818685 9 C 3.510128 4.768990 1.372678 2.392207 2.523916 10 C 2.391146 3.695508 2.378008 2.810030 1.509353 11 C 2.970309 2.396346 3.647936 2.414167 2.551941 12 C 4.275362 2.733053 4.084733 1.338284 3.811556 13 H 0.969765 5.027563 4.448852 5.910088 1.953022 14 H 4.660029 0.968122 6.808725 4.979079 4.891314 15 H 4.792930 6.683436 0.968964 3.768558 3.772855 16 H 2.091612 5.411715 2.304515 4.786009 1.094966 17 H 2.090532 4.241522 3.501610 4.801082 1.103533 18 H 2.707657 2.087789 5.004624 4.508951 2.681475 19 H 2.637111 2.091381 5.258815 4.301742 3.213451 20 H 6.059613 6.988213 2.928950 3.180811 5.292659 21 H 6.383852 6.872031 2.926450 3.176170 5.298463 22 H 6.752736 6.532577 3.970219 2.484910 5.919755 23 H 5.000822 2.367756 5.168931 2.065183 4.696684 6 7 8 9 10 6 C 0.000000 7 C 5.779243 0.000000 8 C 4.269426 1.510902 0.000000 9 C 3.806000 2.539155 1.406815 0.000000 10 C 2.546943 3.823707 2.433916 1.399466 0.000000 11 C 1.512438 4.269416 2.758770 2.398404 1.405735 12 C 2.524215 3.672998 2.300505 2.712147 2.404936 13 H 3.644911 6.780303 5.537651 4.293417 3.225860 14 H 1.946636 7.269255 5.805977 5.611642 4.447680 15 H 5.694235 2.368307 2.438971 1.918932 3.182298 16 H 4.075575 4.992191 3.996457 2.592035 2.142822 17 H 3.027454 5.677396 4.413688 3.201601 2.142405 18 H 1.101481 6.284452 4.791546 4.081133 2.725043 19 H 1.099256 6.224033 4.742020 4.220873 2.968138 20 H 6.290125 1.100148 2.180634 2.882812 4.202161 21 H 6.297404 1.099807 2.179564 2.886224 4.206521 22 H 6.184580 1.091634 2.128787 3.420201 4.562675 23 H 2.720006 4.502240 3.265226 3.796495 3.391918 11 12 13 14 15 11 C 0.000000 12 C 1.397312 0.000000 13 H 3.860752 5.202436 0.000000 14 H 3.219148 3.646630 5.232405 0.000000 15 H 4.316568 4.488474 5.383264 7.526682 0.000000 16 H 3.439403 4.547027 2.340231 5.981251 3.249642 17 H 2.883255 4.173429 2.308021 4.729527 4.447156 18 H 2.152894 3.353880 3.199483 2.397336 5.861922 19 H 2.141208 3.104646 3.335166 2.249688 6.039897 20 H 4.801830 4.336998 6.841992 7.872342 2.241761 21 H 4.802455 4.333662 7.120433 7.818905 2.269773 22 H 4.719826 3.822441 7.619575 7.462042 3.458864 23 H 2.150662 1.084709 5.908731 3.212548 5.548840 16 17 18 19 20 16 H 0.000000 17 H 1.774777 0.000000 18 H 3.761317 2.354573 0.000000 19 H 4.248012 3.463545 1.760944 0.000000 20 H 5.078711 6.056269 6.807348 6.573942 0.000000 21 H 5.103447 5.778080 6.651680 6.852302 1.776326 22 H 5.966929 6.498513 6.804655 6.646530 1.771103 23 H 5.523752 4.955790 3.658805 3.269840 5.194726 21 22 23 21 H 0.000000 22 H 1.771864 0.000000 23 H 5.185459 4.437568 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.721085 2.227351 0.724441 2 8 0 2.876253 -1.827473 -0.322878 3 8 0 -1.985636 1.703992 -0.277556 4 7 0 -1.145646 -1.811146 0.205372 5 6 0 0.808417 1.999727 -0.354577 6 6 0 2.400073 -0.520545 -0.016645 7 6 0 -3.369921 -0.819195 0.116091 8 6 0 -1.865001 -0.694279 0.066762 9 6 0 -1.248842 0.556838 -0.118130 10 6 0 0.146459 0.657907 -0.155889 11 6 0 0.887668 -0.527539 -0.009544 12 6 0 0.189289 -1.724965 0.166295 13 1 0 2.165478 3.071993 0.552576 14 1 0 3.822682 -1.845278 -0.119865 15 1 0 -2.925724 1.487195 -0.187432 16 1 0 0.046227 2.784688 -0.397642 17 1 0 1.344289 2.000165 -1.319266 18 1 0 2.768205 0.213048 -0.751206 19 1 0 2.763122 -0.183220 0.964565 20 1 0 -3.810550 -0.237163 0.939141 21 1 0 -3.845949 -0.489258 -0.818850 22 1 0 -3.628993 -1.868016 0.272688 23 1 0 0.738271 -2.654788 0.269448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2764246 0.7731643 0.5004391 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2571227821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857952343 A.U. after 10 cycles Convg = 0.4449D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000160203 RMS 0.000031218 Step number 25 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.93D+00 RLast= 4.42D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00195 0.00256 0.00361 0.00860 0.01102 Eigenvalues --- 0.01481 0.01602 0.01697 0.01902 0.02057 Eigenvalues --- 0.02272 0.02473 0.02854 0.03500 0.06729 Eigenvalues --- 0.07075 0.07170 0.07615 0.07642 0.07904 Eigenvalues --- 0.11312 0.11329 0.14006 0.14145 0.15854 Eigenvalues --- 0.15948 0.16004 0.16050 0.16173 0.16350 Eigenvalues --- 0.17204 0.22636 0.23404 0.23475 0.24394 Eigenvalues --- 0.24760 0.25288 0.26368 0.28546 0.31343 Eigenvalues --- 0.33060 0.33859 0.34407 0.34448 0.34695 Eigenvalues --- 0.34722 0.34879 0.34974 0.35513 0.35586 Eigenvalues --- 0.38100 0.41199 0.41513 0.42142 0.43481 Eigenvalues --- 0.45779 0.48669 0.51226 0.51430 0.52099 Eigenvalues --- 0.54807 0.56238 0.729431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.20194 0.30470 -0.23547 -0.39975 0.05197 DIIS coeff's: 0.10947 -0.00578 0.09276 -0.10177 -0.00447 DIIS coeff's: -0.00345 -0.00696 0.00361 -0.00276 -0.00965 DIIS coeff's: -0.00076 0.01645 -0.00751 -0.00878 0.00618 Cosine: 0.933 > 0.500 Length: 1.415 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00406841 RMS(Int)= 0.00001688 Iteration 2 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70505 -0.00001 -0.00007 -0.00003 -0.00010 2.70495 R2 1.83259 -0.00001 -0.00002 -0.00000 -0.00002 1.83257 R3 2.69151 0.00002 0.00008 0.00002 0.00010 2.69161 R4 1.82948 0.00003 0.00005 0.00000 0.00005 1.82953 R5 2.59398 -0.00000 -0.00005 -0.00003 -0.00008 2.59391 R6 1.83108 -0.00001 0.00009 -0.00005 0.00003 1.83111 R7 2.52410 0.00002 0.00004 -0.00002 0.00003 2.52412 R8 2.52899 -0.00005 -0.00009 0.00004 -0.00005 2.52894 R9 2.85226 -0.00000 0.00011 -0.00005 0.00007 2.85233 R10 2.06919 -0.00000 0.00001 0.00001 0.00002 2.06921 R11 2.08537 -0.00001 -0.00001 -0.00002 -0.00003 2.08534 R12 2.85809 -0.00001 0.00002 -0.00002 -0.00000 2.85809 R13 2.08150 -0.00005 -0.00002 0.00002 0.00000 2.08150 R14 2.07729 0.00003 -0.00003 -0.00002 -0.00004 2.07725 R15 2.85519 -0.00001 0.00004 -0.00003 0.00001 2.85520 R16 2.07898 -0.00000 -0.00001 0.00000 -0.00001 2.07897 R17 2.07833 -0.00000 0.00001 -0.00001 0.00000 2.07834 R18 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R19 2.65850 0.00001 -0.00001 0.00001 -0.00000 2.65850 R20 2.64461 0.00002 0.00008 -0.00005 0.00004 2.64465 R21 2.65645 -0.00001 -0.00000 -0.00008 -0.00008 2.65638 R22 2.64054 -0.00001 0.00003 -0.00002 0.00001 2.64055 R23 2.04980 0.00004 0.00011 -0.00004 0.00007 2.04987 A1 1.87243 0.00001 0.00014 -0.00011 0.00003 1.87246 A2 1.87405 0.00000 -0.00016 0.00015 -0.00000 1.87405 A3 1.89967 0.00000 0.00009 -0.00007 0.00002 1.89969 A4 2.07184 -0.00002 -0.00008 -0.00000 -0.00008 2.07175 A5 1.89839 -0.00004 -0.00005 0.00008 0.00003 1.89842 A6 1.93849 0.00002 0.00004 -0.00001 0.00003 1.93851 A7 1.92760 0.00001 0.00006 -0.00001 0.00005 1.92765 A8 1.91474 0.00001 -0.00005 -0.00007 -0.00012 1.91463 A9 1.90540 0.00001 0.00005 0.00004 0.00009 1.90549 A10 1.87900 -0.00000 -0.00005 -0.00003 -0.00008 1.87893 A11 1.90825 -0.00014 -0.00046 0.00003 -0.00043 1.90782 A12 1.93479 0.00004 -0.00006 -0.00002 -0.00008 1.93470 A13 1.94237 -0.00001 -0.00013 0.00008 -0.00005 1.94232 A14 1.91816 0.00006 0.00002 -0.00005 -0.00003 1.91813 A15 1.90444 0.00006 0.00039 -0.00000 0.00038 1.90482 A16 1.85513 -0.00001 0.00028 -0.00004 0.00024 1.85537 A17 1.96018 -0.00000 -0.00002 0.00001 -0.00001 1.96017 A18 1.95903 -0.00000 0.00002 -0.00002 -0.00001 1.95903 A19 1.89706 0.00000 -0.00001 0.00001 -0.00000 1.89706 A20 1.87959 0.00000 0.00003 -0.00002 0.00002 1.87961 A21 1.88171 0.00000 0.00002 -0.00000 0.00001 1.88172 A22 1.88332 0.00000 -0.00004 0.00003 -0.00001 1.88331 A23 2.05320 -0.00001 -0.00002 0.00001 -0.00001 2.05319 A24 2.11927 0.00001 0.00007 -0.00004 0.00003 2.11930 A25 2.11071 0.00000 -0.00005 0.00003 -0.00002 2.11069 A26 2.12162 -0.00000 0.00007 -0.00003 0.00004 2.12166 A27 2.06198 0.00001 -0.00003 -0.00002 -0.00005 2.06193 A28 2.09954 -0.00001 -0.00004 0.00005 0.00001 2.09955 A29 2.10020 0.00003 -0.00014 0.00000 -0.00014 2.10006 A30 2.13193 -0.00002 0.00016 0.00001 0.00017 2.13210 A31 2.05104 -0.00001 -0.00002 -0.00001 -0.00003 2.05101 A32 2.12102 0.00015 0.00052 -0.00000 0.00052 2.12153 A33 2.09942 -0.00016 -0.00051 -0.00001 -0.00052 2.09890 A34 2.06261 0.00001 -0.00000 0.00002 0.00001 2.06262 A35 2.16206 0.00002 0.00007 -0.00000 0.00007 2.16213 A36 2.03405 -0.00002 -0.00010 0.00004 -0.00006 2.03400 A37 2.08702 -0.00001 0.00003 -0.00004 -0.00001 2.08700 D1 3.09320 -0.00001 0.00182 -0.00076 0.00106 3.09427 D2 -1.08102 -0.00001 0.00175 -0.00080 0.00095 -1.08006 D3 1.00246 0.00000 0.00175 -0.00085 0.00091 1.00337 D4 -2.91553 0.00001 -0.00248 0.00020 -0.00228 -2.91781 D5 1.25032 -0.00000 -0.00216 0.00025 -0.00190 1.24842 D6 -0.81047 -0.00001 -0.00239 0.00026 -0.00212 -0.81259 D7 0.05574 -0.00000 -0.00027 -0.00001 -0.00028 0.05546 D8 -3.09578 -0.00000 -0.00025 -0.00004 -0.00029 -3.09607 D9 -3.14051 -0.00000 0.00006 -0.00014 -0.00008 -3.14059 D10 0.00049 -0.00000 -0.00002 -0.00006 -0.00008 0.00041 D11 0.00236 -0.00000 -0.00015 0.00012 -0.00003 0.00234 D12 -3.12805 0.00001 -0.00009 -0.00003 -0.00012 -3.12817 D13 2.17511 0.00001 -0.00083 0.00023 -0.00060 2.17450 D14 -0.97208 0.00002 -0.00081 0.00021 -0.00060 -0.97268 D15 0.05160 0.00000 -0.00082 0.00024 -0.00058 0.05102 D16 -3.09558 0.00001 -0.00080 0.00022 -0.00058 -3.09617 D17 -2.00359 -0.00000 -0.00076 0.00029 -0.00047 -2.00407 D18 1.13241 0.00001 -0.00074 0.00027 -0.00047 1.13193 D19 -2.78806 -0.00005 -0.01010 -0.00027 -0.01036 -2.79842 D20 0.37167 -0.00004 -0.00997 -0.00049 -0.01046 0.36121 D21 -0.66069 -0.00005 -0.01045 -0.00030 -0.01076 -0.67145 D22 2.49905 -0.00005 -0.01033 -0.00053 -0.01086 2.48819 D23 1.36707 0.00001 -0.00988 -0.00038 -0.01026 1.35681 D24 -1.75637 0.00001 -0.00976 -0.00060 -0.01036 -1.76674 D25 2.08673 0.00000 0.00023 0.00045 0.00068 2.08741 D26 -1.05427 0.00001 0.00031 0.00036 0.00068 -1.05359 D27 -2.07559 0.00000 0.00027 0.00042 0.00069 -2.07490 D28 1.06659 0.00000 0.00036 0.00033 0.00069 1.06728 D29 0.00622 0.00000 0.00023 0.00045 0.00067 0.00689 D30 -3.13478 0.00000 0.00031 0.00036 0.00067 -3.13412 D31 3.12718 0.00000 0.00000 0.00004 0.00005 3.12723 D32 -0.00427 0.00000 -0.00001 0.00007 0.00006 -0.00421 D33 -0.01502 0.00000 -0.00008 0.00013 0.00005 -0.01497 D34 3.13671 0.00000 -0.00009 0.00016 0.00006 3.13678 D35 0.00952 0.00001 0.00020 -0.00012 0.00008 0.00960 D36 -3.12673 0.00000 0.00018 -0.00010 0.00008 -3.12666 D37 3.14131 0.00001 0.00021 -0.00014 0.00007 3.14138 D38 0.00506 0.00000 0.00019 -0.00013 0.00006 0.00512 D39 0.02086 -0.00000 -0.00024 -0.00002 -0.00026 0.02060 D40 -3.13851 -0.00001 -0.00036 0.00020 -0.00016 -3.13867 D41 -3.12618 0.00001 -0.00021 -0.00004 -0.00026 -3.12643 D42 -0.00236 -0.00000 -0.00034 0.00018 -0.00016 -0.00252 D43 3.12266 -0.00000 0.00022 0.00003 0.00025 3.12292 D44 -0.03042 -0.00001 0.00016 0.00019 0.00035 -0.03008 D45 -0.00138 0.00001 0.00034 -0.00018 0.00015 -0.00123 D46 3.12871 -0.00001 0.00027 -0.00003 0.00025 3.12896 Item Value Threshold Converged? Maximum Force 0.000160 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.018196 0.010000 NO RMS Displacement 0.004068 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.345814 0.000000 3 O 3.874638 6.010683 0.000000 4 N 4.979765 4.053530 3.646238 0.000000 5 C 1.431400 4.353851 2.810493 4.319196 0.000000 6 C 2.927663 1.424337 4.924807 3.779560 3.000750 7 C 5.963732 6.340767 2.904779 2.437083 5.062180 8 C 4.671926 4.889074 2.425857 1.335708 3.818669 9 C 3.509851 4.769543 1.372636 2.392239 2.523862 10 C 2.391161 3.696964 2.377954 2.810090 1.509388 11 C 2.970766 2.396019 3.647833 2.414193 2.552059 12 C 4.275668 2.729665 4.084631 1.338257 3.811642 13 H 0.969754 5.030935 4.447829 5.910211 1.952991 14 H 4.660890 0.968147 6.809600 4.977580 4.893645 15 H 4.792367 6.684232 0.968981 3.768593 3.772670 16 H 2.091594 5.415168 2.304059 4.785897 1.094977 17 H 2.090507 4.248240 3.501690 4.801335 1.103516 18 H 2.719954 2.087778 5.008262 4.506924 2.689132 19 H 2.629557 2.091372 5.255135 4.305057 3.206220 20 H 6.058948 6.985730 2.928439 3.181033 5.292262 21 H 6.383804 6.872391 2.926984 3.175945 5.298646 22 H 6.752398 6.530124 3.970227 2.484910 5.919718 23 H 5.001251 2.361818 5.168867 2.065152 4.696822 6 7 8 9 10 6 C 0.000000 7 C 5.779179 0.000000 8 C 4.269366 1.510905 0.000000 9 C 3.806199 2.539143 1.406815 0.000000 10 C 2.547274 3.823723 2.433938 1.399486 0.000000 11 C 1.512438 4.269389 2.758739 2.398362 1.405694 12 C 2.523842 3.672946 2.300438 2.712087 2.404910 13 H 3.647156 6.779710 5.537341 4.292962 3.225902 14 H 1.946697 7.268461 5.805340 5.612031 4.448576 15 H 5.694475 2.368324 2.438990 1.918919 3.182291 16 H 4.076405 4.991859 3.996218 2.591784 2.142777 17 H 3.027973 5.677600 4.413897 3.201776 2.142488 18 H 1.101482 6.284348 4.791495 4.083428 2.728559 19 H 1.099234 6.225059 4.742861 4.218868 2.964613 20 H 6.290217 1.100145 2.180625 2.882534 4.202004 21 H 6.297280 1.099808 2.179561 2.886460 4.206682 22 H 6.184395 1.091634 2.128789 3.420193 4.562697 23 H 2.719382 4.502216 3.265191 3.796472 3.391916 11 12 13 14 15 11 C 0.000000 12 C 1.397317 0.000000 13 H 3.861428 5.202923 0.000000 14 H 3.219144 3.645090 5.234876 0.000000 15 H 4.316515 4.488413 5.382233 7.527196 0.000000 16 H 3.439419 4.546953 2.339893 5.983503 3.249203 17 H 2.883297 4.173572 2.308343 4.734075 4.447233 18 H 2.152876 3.351163 3.212673 2.396611 5.864868 19 H 2.141470 3.108655 3.327225 2.250332 6.037262 20 H 4.801833 4.337119 6.840850 7.870714 2.241224 21 H 4.802364 4.333410 7.120151 7.819387 2.270339 22 H 4.719817 3.822410 7.619033 7.460670 3.458874 23 H 2.150687 1.084745 5.909456 3.209802 5.548817 16 17 18 19 20 16 H 0.000000 17 H 1.774723 0.000000 18 H 3.768634 2.359547 0.000000 19 H 4.241146 3.455281 1.761089 0.000000 20 H 5.078024 6.056097 6.808962 6.574736 0.000000 21 H 5.103398 5.778518 6.650862 6.852305 1.776336 22 H 5.966621 6.498837 6.803443 6.648938 1.771108 23 H 5.523745 4.955970 3.654247 3.276175 5.194939 21 22 23 21 H 0.000000 22 H 1.771857 0.000000 23 H 5.185173 4.437560 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.719552 2.228958 0.724103 2 8 0 2.876216 -1.829152 -0.315110 3 8 0 -1.986842 1.703185 -0.275411 4 7 0 -1.143940 -1.811789 0.203684 5 6 0 0.806684 2.001187 -0.354645 6 6 0 2.400623 -0.519214 -0.020814 7 6 0 -3.369004 -0.821344 0.117176 8 6 0 -1.864214 -0.695300 0.066662 9 6 0 -1.249139 0.556432 -0.117673 10 6 0 0.146072 0.658565 -0.156624 11 6 0 0.888227 -0.526464 -0.012102 12 6 0 0.190862 -1.724532 0.163428 13 1 0 2.162359 3.074606 0.553151 14 1 0 3.823321 -1.844618 -0.114957 15 1 0 -2.926735 1.485627 -0.184885 16 1 0 0.043631 2.785372 -0.396815 17 1 0 1.342074 2.002947 -1.319582 18 1 0 2.767815 0.207131 -0.763011 19 1 0 2.764984 -0.172618 0.956645 20 1 0 -3.809390 -0.239794 0.940693 21 1 0 -3.846020 -0.491587 -0.817325 22 1 0 -3.627171 -1.870388 0.273770 23 1 0 0.740636 -2.654057 0.265418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758025 0.7735043 0.5003676 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2573264914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -591.857953176 A.U. after 9 cycles Convg = 0.3830D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000135875 RMS 0.000029826 Step number 26 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 2.62D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00199 0.00259 0.00329 0.00491 0.01098 Eigenvalues --- 0.01481 0.01607 0.01711 0.01900 0.02051 Eigenvalues --- 0.02279 0.02473 0.02856 0.03501 0.06744 Eigenvalues --- 0.07033 0.07168 0.07615 0.07650 0.07919 Eigenvalues --- 0.11300 0.11336 0.14031 0.14148 0.15875 Eigenvalues --- 0.15956 0.16003 0.16077 0.16188 0.16366 Eigenvalues --- 0.17187 0.22515 0.23159 0.23518 0.24302 Eigenvalues --- 0.24862 0.25275 0.26348 0.29133 0.32842 Eigenvalues --- 0.33160 0.34066 0.34429 0.34463 0.34716 Eigenvalues --- 0.34724 0.34918 0.35255 0.35511 0.36171 Eigenvalues --- 0.38112 0.41505 0.41668 0.42164 0.43530 Eigenvalues --- 0.46225 0.50224 0.51391 0.51486 0.54243 Eigenvalues --- 0.55354 0.57191 0.737591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.99404 -0.80472 -0.55498 0.28651 0.05675 DIIS coeff's: -0.00044 -0.05476 0.00533 0.16348 -0.13638 DIIS coeff's: 0.02600 0.01784 0.02299 -0.02695 0.01843 DIIS coeff's: 0.00836 -0.02476 0.01777 -0.01094 -0.00377 DIIS coeff's: 0.00020 Cosine: 0.592 > 0.500 Length: 3.215 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00337754 RMS(Int)= 0.00001030 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70495 0.00002 0.00000 0.00005 0.00005 2.70500 R2 1.83257 -0.00000 -0.00002 0.00002 0.00000 1.83257 R3 2.69161 -0.00002 -0.00023 0.00002 -0.00021 2.69139 R4 1.82953 -0.00001 -0.00004 -0.00003 -0.00007 1.82947 R5 2.59391 0.00003 0.00003 0.00002 0.00005 2.59396 R6 1.83111 -0.00003 0.00003 -0.00005 -0.00002 1.83109 R7 2.52412 0.00001 -0.00006 -0.00002 -0.00008 2.52404 R8 2.52894 0.00002 0.00012 0.00001 0.00013 2.52907 R9 2.85233 -0.00001 -0.00002 -0.00002 -0.00003 2.85230 R10 2.06921 -0.00001 -0.00002 0.00001 -0.00000 2.06920 R11 2.08534 0.00001 0.00006 -0.00000 0.00006 2.08541 R12 2.85809 0.00002 0.00006 0.00001 0.00007 2.85816 R13 2.08150 0.00004 0.00013 -0.00001 0.00012 2.08162 R14 2.07725 -0.00001 0.00001 -0.00003 -0.00002 2.07723 R15 2.85520 -0.00000 0.00001 -0.00001 -0.00001 2.85519 R16 2.07897 0.00000 0.00001 0.00001 0.00001 2.07898 R17 2.07834 -0.00000 -0.00001 -0.00000 -0.00001 2.07832 R18 2.06289 -0.00000 -0.00001 0.00001 -0.00000 2.06289 R19 2.65850 0.00001 0.00005 0.00002 0.00007 2.65856 R20 2.64465 0.00001 -0.00010 0.00000 -0.00010 2.64455 R21 2.65638 -0.00004 0.00012 0.00000 0.00012 2.65650 R22 2.64055 0.00001 -0.00006 -0.00001 -0.00007 2.64047 R23 2.04987 -0.00002 -0.00009 -0.00001 -0.00010 2.04977 A1 1.87246 0.00001 -0.00004 0.00003 -0.00001 1.87246 A2 1.87405 0.00000 0.00006 -0.00003 0.00003 1.87408 A3 1.89969 0.00000 0.00003 -0.00005 -0.00002 1.89966 A4 2.07175 0.00001 0.00011 -0.00001 0.00010 2.07185 A5 1.89842 -0.00003 0.00004 0.00003 0.00007 1.89849 A6 1.93851 0.00003 -0.00002 -0.00003 -0.00005 1.93846 A7 1.92765 -0.00001 -0.00004 -0.00001 -0.00005 1.92760 A8 1.91463 0.00002 0.00015 0.00003 0.00018 1.91481 A9 1.90549 -0.00001 -0.00018 -0.00004 -0.00022 1.90527 A10 1.87893 0.00000 0.00004 0.00002 0.00006 1.87899 A11 1.90782 0.00009 0.00050 0.00001 0.00051 1.90833 A12 1.93470 -0.00003 -0.00008 0.00002 -0.00007 1.93464 A13 1.94232 -0.00002 0.00023 -0.00004 0.00019 1.94251 A14 1.91813 -0.00003 -0.00014 -0.00002 -0.00016 1.91797 A15 1.90482 -0.00002 -0.00037 0.00007 -0.00030 1.90452 A16 1.85537 0.00001 -0.00016 -0.00005 -0.00021 1.85516 A17 1.96017 0.00001 0.00002 0.00004 0.00006 1.96023 A18 1.95903 -0.00000 -0.00000 -0.00003 -0.00004 1.95899 A19 1.89706 -0.00000 -0.00004 0.00001 -0.00003 1.89703 A20 1.87961 -0.00000 0.00001 -0.00002 -0.00001 1.87960 A21 1.88172 -0.00000 -0.00001 -0.00000 -0.00002 1.88171 A22 1.88331 0.00000 0.00002 0.00000 0.00002 1.88333 A23 2.05319 -0.00000 0.00000 0.00000 0.00000 2.05320 A24 2.11930 -0.00000 -0.00002 0.00001 -0.00001 2.11929 A25 2.11069 0.00000 0.00001 -0.00001 0.00001 2.11070 A26 2.12166 -0.00002 -0.00001 -0.00004 -0.00004 2.12162 A27 2.06193 0.00004 0.00007 0.00003 0.00009 2.06202 A28 2.09955 -0.00002 -0.00006 0.00001 -0.00005 2.09950 A29 2.10006 0.00011 0.00028 -0.00002 0.00025 2.10032 A30 2.13210 -0.00013 -0.00036 0.00005 -0.00032 2.13178 A31 2.05101 0.00002 0.00009 -0.00002 0.00007 2.05107 A32 2.12153 -0.00014 -0.00065 -0.00002 -0.00067 2.12086 A33 2.09890 0.00013 0.00066 0.00001 0.00067 2.09957 A34 2.06262 0.00001 -0.00000 0.00001 0.00001 2.06262 A35 2.16213 -0.00002 -0.00012 0.00001 -0.00011 2.16202 A36 2.03400 0.00001 -0.00002 0.00004 0.00002 2.03401 A37 2.08700 0.00001 0.00014 -0.00005 0.00009 2.08709 D1 3.09427 -0.00003 -0.00480 -0.00028 -0.00508 3.08919 D2 -1.08006 -0.00001 -0.00460 -0.00024 -0.00484 -1.08490 D3 1.00337 0.00001 -0.00459 -0.00025 -0.00483 0.99854 D4 -2.91781 -0.00000 0.00187 0.00004 0.00190 -2.91590 D5 1.24842 -0.00001 0.00178 0.00003 0.00181 1.25022 D6 -0.81259 0.00001 0.00189 0.00010 0.00199 -0.81060 D7 0.05546 0.00000 0.00033 -0.00002 0.00031 0.05578 D8 -3.09607 -0.00000 0.00034 -0.00003 0.00031 -3.09577 D9 -3.14059 0.00000 -0.00015 0.00012 -0.00003 -3.14062 D10 0.00041 0.00000 -0.00011 0.00013 0.00003 0.00044 D11 0.00234 -0.00000 0.00007 -0.00002 0.00005 0.00238 D12 -3.12817 -0.00001 0.00027 -0.00013 0.00013 -3.12804 D13 2.17450 0.00004 0.00249 0.00004 0.00253 2.17704 D14 -0.97268 0.00004 0.00199 0.00013 0.00212 -0.97056 D15 0.05102 0.00001 0.00240 0.00004 0.00244 0.05346 D16 -3.09617 0.00001 0.00190 0.00013 0.00202 -3.09414 D17 -2.00407 0.00000 0.00236 0.00003 0.00239 -2.00168 D18 1.13193 0.00000 0.00186 0.00011 0.00197 1.13390 D19 -2.79842 0.00001 0.00748 -0.00006 0.00742 -2.79100 D20 0.36121 0.00001 0.00734 -0.00022 0.00712 0.36834 D21 -0.67145 0.00001 0.00760 -0.00003 0.00756 -0.66389 D22 2.48819 0.00001 0.00746 -0.00019 0.00727 2.49546 D23 1.35681 -0.00001 0.00711 -0.00007 0.00705 1.36386 D24 -1.76674 -0.00000 0.00697 -0.00022 0.00676 -1.75998 D25 2.08741 0.00000 0.00072 0.00024 0.00097 2.08838 D26 -1.05359 0.00000 0.00068 0.00023 0.00091 -1.05268 D27 -2.07490 0.00000 0.00075 0.00022 0.00097 -2.07393 D28 1.06728 0.00000 0.00071 0.00021 0.00092 1.06820 D29 0.00689 0.00000 0.00075 0.00021 0.00096 0.00785 D30 -3.13412 0.00000 0.00071 0.00020 0.00091 -3.13321 D31 3.12723 -0.00000 -0.00007 -0.00009 -0.00016 3.12707 D32 -0.00421 0.00000 -0.00007 -0.00008 -0.00015 -0.00436 D33 -0.01497 -0.00000 -0.00002 -0.00008 -0.00010 -0.01507 D34 3.13678 0.00000 -0.00003 -0.00007 -0.00010 3.13668 D35 0.00960 -0.00000 -0.00020 0.00001 -0.00019 0.00940 D36 -3.12666 -0.00000 0.00028 -0.00007 0.00021 -3.12645 D37 3.14138 -0.00001 -0.00019 0.00000 -0.00020 3.14118 D38 0.00512 -0.00001 0.00028 -0.00008 0.00020 0.00532 D39 0.02060 0.00001 0.00005 -0.00005 -0.00002 0.02059 D40 -3.13867 0.00001 0.00017 0.00010 0.00028 -3.13839 D41 -3.12643 0.00001 -0.00044 0.00004 -0.00042 -3.12685 D42 -0.00252 0.00001 -0.00032 0.00019 -0.00013 -0.00265 D43 3.12292 -0.00001 0.00031 -0.00000 0.00028 3.12320 D44 -0.03008 -0.00000 0.00010 0.00012 0.00019 -0.02988 D45 -0.00123 -0.00000 0.00015 -0.00015 0.00000 -0.00123 D46 3.12896 0.00000 -0.00007 -0.00003 -0.00008 3.12888 Item Value Threshold Converged? Maximum Force 0.000136 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.012596 0.010000 NO RMS Displacement 0.003378 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.342415 0.000000 3 O 3.876717 6.009722 0.000000 4 N 4.979826 4.056204 3.646226 0.000000 5 C 1.431427 4.350724 2.810882 4.319097 0.000000 6 C 2.924278 1.424224 4.924472 3.779938 2.999545 7 C 5.965105 6.342227 2.904784 2.437048 5.062344 8 C 4.672788 4.890352 2.425883 1.335665 3.818745 9 C 3.510976 4.769305 1.372663 2.392225 2.523986 10 C 2.391232 3.695935 2.377999 2.810003 1.509370 11 C 2.969622 2.396393 3.647955 2.414150 2.551871 12 C 4.274952 2.732611 4.084768 1.338326 3.811499 13 H 0.969755 5.023665 4.451702 5.910117 1.953011 14 H 4.657520 0.968112 6.808902 4.979208 4.891248 15 H 4.794498 6.683791 0.968971 3.768538 3.773026 16 H 2.091580 5.412363 2.304948 4.786160 1.094975 17 H 2.090520 4.243769 3.500551 4.800819 1.103550 18 H 2.708710 2.087682 5.005042 4.508203 2.682845 19 H 2.632403 2.091399 5.257595 4.303143 3.210394 20 H 6.060744 6.988248 2.927850 3.181359 5.292186 21 H 6.385478 6.872014 2.927592 3.175560 5.299186 22 H 6.753322 6.532473 3.970229 2.484867 5.919806 23 H 5.000125 2.366901 5.168948 2.065182 4.696625 6 7 8 9 10 6 C 0.000000 7 C 5.779284 0.000000 8 C 4.269462 1.510902 0.000000 9 C 3.805974 2.539176 1.406850 0.000000 10 C 2.546882 3.823678 2.433889 1.399435 0.000000 11 C 1.512473 4.269401 2.758755 2.398421 1.405758 12 C 2.524326 3.673021 2.300528 2.712197 2.404936 13 H 3.641263 6.782253 5.538786 4.294877 3.225845 14 H 1.946592 7.269404 5.806116 5.611806 4.447827 15 H 5.694198 2.368309 2.438978 1.918921 3.182282 16 H 4.075230 4.992524 3.996717 2.592281 2.142890 17 H 3.028051 5.676569 4.413099 3.200902 2.142339 18 H 1.101547 6.283984 4.791154 4.081285 2.725662 19 H 1.099224 6.224630 4.742496 4.220229 2.966788 20 H 6.290400 1.100151 2.180673 2.882283 4.201777 21 H 6.297193 1.099802 2.179530 2.886795 4.206866 22 H 6.184626 1.091634 2.128768 3.420210 4.562623 23 H 2.720236 4.502210 3.265207 3.796529 3.391934 11 12 13 14 15 11 C 0.000000 12 C 1.397279 0.000000 13 H 3.859158 5.201305 0.000000 14 H 3.219223 3.646678 5.227397 0.000000 15 H 4.316579 4.488503 5.386398 7.526849 0.000000 16 H 3.439393 4.547088 2.341596 5.981220 3.250061 17 H 2.883634 4.173549 2.306648 4.731192 4.446054 18 H 2.152839 3.353097 3.197932 2.397182 5.862151 19 H 2.141273 3.106216 3.328452 2.249795 6.039087 20 H 4.801932 4.337495 6.844417 7.872602 2.240393 21 H 4.802337 4.333208 7.123006 7.818912 2.271169 22 H 4.719781 3.822439 7.620891 7.462200 3.458848 23 H 2.150665 1.084693 5.906949 3.212616 5.548840 16 17 18 19 20 16 H 0.000000 17 H 1.774788 0.000000 18 H 3.762749 2.356241 0.000000 19 H 4.244648 3.461447 1.760994 0.000000 20 H 5.077920 6.054836 6.807385 6.574750 0.000000 21 H 5.104996 5.777433 6.650777 6.852462 1.776329 22 H 5.967198 6.498008 6.804060 6.647414 1.771104 23 H 5.523787 4.956132 3.657772 3.272340 5.195372 21 22 23 21 H 0.000000 22 H 1.771867 0.000000 23 H 5.184747 4.437512 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.723187 2.225990 0.723757 2 8 0 2.875857 -1.828192 -0.321005 3 8 0 -1.985718 1.704496 -0.276744 4 7 0 -1.146087 -1.810915 0.204788 5 6 0 0.808540 1.999851 -0.353863 6 6 0 2.399790 -0.520542 -0.017982 7 6 0 -3.370241 -0.818709 0.116079 8 6 0 -1.865310 -0.693930 0.066714 9 6 0 -1.249031 0.557232 -0.117739 10 6 0 0.146251 0.658128 -0.155489 11 6 0 0.887354 -0.527508 -0.009923 12 6 0 0.188895 -1.724903 0.165541 13 1 0 2.170319 3.068807 0.550096 14 1 0 3.822473 -1.845313 -0.118848 15 1 0 -2.925829 1.487747 -0.186656 16 1 0 0.046705 2.785279 -0.394862 17 1 0 1.342743 2.000927 -1.319497 18 1 0 2.767298 0.210993 -0.755003 19 1 0 2.763520 -0.180359 0.961951 20 1 0 -3.810955 -0.235681 0.938382 21 1 0 -3.846134 -0.489876 -0.819314 22 1 0 -3.629352 -1.867335 0.273903 23 1 0 0.737718 -2.654851 0.268246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2768131 0.7730710 0.5003985 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2642041219 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -591.857952778 A.U. after 8 cycles Convg = 0.9603D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000200237 RMS 0.000037316 Step number 27 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.29D-01 RLast= 2.08D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00195 0.00224 0.00274 0.00359 0.01099 Eigenvalues --- 0.01481 0.01609 0.01700 0.01890 0.02031 Eigenvalues --- 0.02280 0.02464 0.02855 0.03500 0.06745 Eigenvalues --- 0.07034 0.07170 0.07616 0.07655 0.07896 Eigenvalues --- 0.11317 0.11363 0.13984 0.14148 0.15859 Eigenvalues --- 0.15913 0.16002 0.16061 0.16171 0.16355 Eigenvalues --- 0.17161 0.22715 0.22925 0.23465 0.24386 Eigenvalues --- 0.24750 0.25286 0.26399 0.28615 0.31877 Eigenvalues --- 0.33047 0.34128 0.34370 0.34440 0.34710 Eigenvalues --- 0.34723 0.34925 0.35033 0.35517 0.35589 Eigenvalues --- 0.38075 0.41347 0.41594 0.42436 0.43567 Eigenvalues --- 0.45883 0.48908 0.51305 0.51417 0.52093 Eigenvalues --- 0.55007 0.56245 0.726891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.42751 0.01941 -0.47689 -0.24852 0.18897 DIIS coeff's: 0.10249 -0.01357 -0.02159 -0.04940 0.05315 DIIS coeff's: 0.00203 -0.02012 0.03430 -0.00533 0.00273 DIIS coeff's: 0.00416 0.00752 -0.00527 -0.01076 0.01420 DIIS coeff's: -0.00213 -0.00288 Cosine: 0.853 > 0.500 Length: 1.757 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00520200 RMS(Int)= 0.00002788 Iteration 2 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70500 -0.00000 0.00000 0.00002 0.00002 2.70502 R2 1.83257 -0.00000 -0.00001 0.00000 -0.00000 1.83257 R3 2.69139 0.00005 0.00004 0.00003 0.00007 2.69146 R4 1.82947 0.00003 0.00002 -0.00000 0.00002 1.82949 R5 2.59396 0.00001 -0.00001 0.00001 0.00000 2.59396 R6 1.83109 -0.00001 -0.00001 -0.00002 -0.00002 1.83107 R7 2.52404 0.00002 0.00004 -0.00000 0.00003 2.52407 R8 2.52907 -0.00006 -0.00004 -0.00000 -0.00004 2.52903 R9 2.85230 0.00000 0.00006 0.00001 0.00007 2.85237 R10 2.06920 -0.00000 -0.00000 -0.00001 -0.00001 2.06919 R11 2.08541 -0.00002 -0.00004 -0.00000 -0.00004 2.08536 R12 2.85816 -0.00002 0.00006 -0.00003 0.00003 2.85819 R13 2.08162 -0.00007 0.00007 -0.00001 0.00006 2.08168 R14 2.07723 0.00002 -0.00007 -0.00001 -0.00008 2.07716 R15 2.85519 -0.00000 -0.00001 0.00000 -0.00001 2.85518 R16 2.07898 -0.00000 -0.00000 -0.00000 -0.00000 2.07898 R17 2.07832 0.00000 -0.00000 0.00001 0.00000 2.07833 R18 2.06289 -0.00000 -0.00000 0.00000 -0.00000 2.06289 R19 2.65856 -0.00001 -0.00000 -0.00000 -0.00000 2.65856 R20 2.64455 0.00003 0.00005 -0.00002 0.00003 2.64458 R21 2.65650 0.00002 -0.00004 0.00001 -0.00003 2.65646 R22 2.64047 -0.00000 0.00001 -0.00000 0.00001 2.64048 R23 2.04977 0.00004 0.00002 0.00000 0.00002 2.04980 A1 1.87246 0.00000 -0.00000 0.00001 0.00000 1.87246 A2 1.87408 0.00000 0.00007 -0.00005 0.00002 1.87409 A3 1.89966 0.00000 0.00001 0.00000 0.00001 1.89967 A4 2.07185 -0.00002 -0.00003 -0.00000 -0.00003 2.07182 A5 1.89849 -0.00001 0.00004 0.00001 0.00004 1.89854 A6 1.93846 0.00000 0.00000 -0.00004 -0.00004 1.93843 A7 1.92760 0.00001 0.00004 -0.00003 0.00001 1.92760 A8 1.91481 -0.00000 -0.00009 0.00002 -0.00007 1.91473 A9 1.90527 0.00001 0.00005 0.00003 0.00008 1.90536 A10 1.87899 -0.00000 -0.00004 0.00001 -0.00003 1.87896 A11 1.90833 -0.00015 -0.00010 0.00001 -0.00009 1.90824 A12 1.93464 0.00005 -0.00014 -0.00001 -0.00015 1.93449 A13 1.94251 -0.00001 -0.00009 0.00000 -0.00009 1.94242 A14 1.91797 0.00006 -0.00019 0.00001 -0.00017 1.91780 A15 1.90452 0.00006 0.00024 -0.00003 0.00021 1.90473 A16 1.85516 -0.00001 0.00030 0.00001 0.00031 1.85547 A17 1.96023 -0.00000 0.00001 -0.00000 0.00001 1.96024 A18 1.95899 -0.00000 -0.00001 0.00001 -0.00000 1.95899 A19 1.89703 0.00000 -0.00000 0.00001 0.00001 1.89704 A20 1.87960 0.00000 0.00000 -0.00001 -0.00000 1.87959 A21 1.88171 0.00000 -0.00001 0.00000 -0.00001 1.88170 A22 1.88333 -0.00000 0.00002 -0.00001 0.00000 1.88333 A23 2.05320 -0.00001 -0.00002 0.00001 -0.00002 2.05318 A24 2.11929 0.00001 -0.00000 0.00000 -0.00000 2.11929 A25 2.11070 -0.00000 0.00003 -0.00001 0.00002 2.11072 A26 2.12162 -0.00000 -0.00002 0.00000 -0.00002 2.12161 A27 2.06202 -0.00000 0.00000 -0.00001 -0.00001 2.06201 A28 2.09950 0.00001 0.00001 0.00001 0.00002 2.09952 A29 2.10032 -0.00004 -0.00006 -0.00000 -0.00006 2.10025 A30 2.13178 0.00007 0.00009 0.00001 0.00010 2.13188 A31 2.05107 -0.00003 -0.00003 -0.00001 -0.00004 2.05103 A32 2.12086 0.00020 0.00019 -0.00001 0.00018 2.12104 A33 2.09957 -0.00020 -0.00020 0.00001 -0.00018 2.09938 A34 2.06262 -0.00000 0.00001 0.00000 0.00002 2.06264 A35 2.16202 0.00004 0.00003 0.00000 0.00003 2.16206 A36 2.03401 -0.00002 -0.00004 0.00000 -0.00003 2.03398 A37 2.08709 -0.00002 0.00001 -0.00001 0.00000 2.08710 D1 3.08919 0.00001 0.00167 -0.00005 0.00162 3.09080 D2 -1.08490 0.00000 0.00158 -0.00005 0.00154 -1.08337 D3 0.99854 0.00000 0.00156 -0.00008 0.00149 1.00002 D4 -2.91590 0.00001 -0.00385 0.00002 -0.00382 -2.91973 D5 1.25022 0.00000 -0.00345 0.00000 -0.00345 1.24677 D6 -0.81060 -0.00001 -0.00368 -0.00000 -0.00368 -0.81428 D7 0.05578 -0.00000 -0.00026 -0.00001 -0.00027 0.05550 D8 -3.09577 -0.00000 -0.00028 -0.00001 -0.00028 -3.09605 D9 -3.14062 -0.00000 -0.00008 0.00002 -0.00006 -3.14068 D10 0.00044 -0.00000 -0.00004 0.00001 -0.00003 0.00041 D11 0.00238 -0.00000 -0.00002 0.00005 0.00003 0.00241 D12 -3.12804 0.00001 -0.00026 0.00003 -0.00023 -3.12827 D13 2.17704 -0.00001 -0.00294 0.00000 -0.00293 2.17410 D14 -0.97056 0.00000 -0.00280 0.00002 -0.00278 -0.97334 D15 0.05346 -0.00000 -0.00291 0.00003 -0.00287 0.05058 D16 -3.09414 0.00001 -0.00277 0.00005 -0.00272 -3.09686 D17 -2.00168 0.00000 -0.00284 -0.00001 -0.00285 -2.00453 D18 1.13390 0.00001 -0.00270 0.00001 -0.00269 1.13121 D19 -2.79100 -0.00005 -0.01299 -0.00003 -0.01302 -2.80402 D20 0.36834 -0.00004 -0.01351 -0.00006 -0.01356 0.35477 D21 -0.66389 -0.00004 -0.01335 -0.00003 -0.01338 -0.67726 D22 2.49546 -0.00004 -0.01387 -0.00005 -0.01392 2.48154 D23 1.36386 0.00002 -0.01296 -0.00003 -0.01298 1.35088 D24 -1.75998 0.00002 -0.01348 -0.00005 -0.01353 -1.77351 D25 2.08838 0.00000 0.00041 0.00005 0.00046 2.08884 D26 -1.05268 0.00000 0.00037 0.00006 0.00043 -1.05225 D27 -2.07393 0.00000 0.00041 0.00005 0.00046 -2.07347 D28 1.06820 0.00000 0.00037 0.00005 0.00043 1.06862 D29 0.00785 0.00000 0.00042 0.00005 0.00046 0.00832 D30 -3.13321 0.00000 0.00038 0.00005 0.00043 -3.13278 D31 3.12707 0.00000 0.00012 -0.00003 0.00009 3.12716 D32 -0.00436 0.00000 0.00013 -0.00004 0.00010 -0.00426 D33 -0.01507 0.00000 0.00016 -0.00003 0.00012 -0.01495 D34 3.13668 0.00000 0.00017 -0.00004 0.00013 3.13681 D35 0.00940 0.00001 -0.00001 0.00001 -0.00000 0.00940 D36 -3.12645 -0.00000 -0.00014 -0.00001 -0.00015 -3.12661 D37 3.14118 0.00001 -0.00003 0.00001 -0.00001 3.14116 D38 0.00532 -0.00000 -0.00016 -0.00000 -0.00016 0.00516 D39 0.02059 -0.00000 -0.00054 0.00002 -0.00052 0.02006 D40 -3.13839 -0.00001 -0.00003 0.00004 0.00001 -3.13838 D41 -3.12685 0.00001 -0.00041 0.00004 -0.00037 -3.12722 D42 -0.00265 -0.00000 0.00010 0.00006 0.00016 -0.00249 D43 3.12320 -0.00000 0.00049 -0.00006 0.00043 3.12363 D44 -0.02988 -0.00001 0.00074 -0.00005 0.00069 -0.02919 D45 -0.00123 0.00000 -0.00001 -0.00009 -0.00010 -0.00133 D46 3.12888 -0.00001 0.00024 -0.00007 0.00016 3.12904 Item Value Threshold Converged? Maximum Force 0.000200 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.023762 0.010000 NO RMS Displacement 0.005201 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.345443 0.000000 3 O 3.874690 6.011899 0.000000 4 N 4.979932 4.053672 3.646236 0.000000 5 C 1.431437 4.354702 2.810830 4.319174 0.000000 6 C 2.927689 1.424260 4.924605 3.779856 2.999909 7 C 5.963836 6.341378 2.904783 2.437045 5.062350 8 C 4.672045 4.889679 2.425872 1.335681 3.818771 9 C 3.509902 4.770472 1.372666 2.392237 2.523988 10 C 2.391308 3.697885 2.378010 2.810044 1.509408 11 C 2.971046 2.396360 3.647932 2.414155 2.551962 12 C 4.275934 2.729458 4.084736 1.338303 3.811580 13 H 0.969753 5.028617 4.449335 5.910259 1.953020 14 H 4.659483 0.968123 6.810075 4.978733 4.893058 15 H 4.792389 6.685300 0.968958 3.768538 3.772973 16 H 2.091559 5.416116 2.304614 4.786110 1.094968 17 H 2.090517 4.249784 3.502346 4.801034 1.103527 18 H 2.725810 2.087633 5.008983 4.505565 2.691378 19 H 2.623397 2.091336 5.252327 4.307478 3.200174 20 H 6.058762 6.985947 2.927498 3.181512 5.292038 21 H 6.384435 6.873574 2.927951 3.175407 5.299329 22 H 6.752266 6.530541 3.970227 2.484858 5.919824 23 H 5.001558 2.360917 5.168932 2.065151 4.696730 6 7 8 9 10 6 C 0.000000 7 C 5.779276 0.000000 8 C 4.269462 1.510897 0.000000 9 C 3.806054 2.539182 1.406848 0.000000 10 C 2.547008 3.823706 2.433917 1.399452 0.000000 11 C 1.512491 4.269384 2.758742 2.398393 1.405740 12 C 2.524212 3.672984 2.300500 2.712163 2.404937 13 H 3.644950 6.780747 5.537954 4.293712 3.225946 14 H 1.946643 7.269485 5.806270 5.612583 4.448824 15 H 5.694301 2.368305 2.438960 1.918919 3.182293 16 H 4.075661 4.992324 3.996569 2.592106 2.142866 17 H 3.026148 5.677787 4.413923 3.201964 2.142415 18 H 1.101579 6.283493 4.790769 4.083604 2.729477 19 H 1.099184 6.225752 4.743402 4.217201 2.961755 20 H 6.290540 1.100150 2.180671 2.882138 4.201738 21 H 6.297091 1.099804 2.179525 2.886963 4.206968 22 H 6.184567 1.091633 2.128767 3.420212 4.562649 23 H 2.720031 4.502177 3.265189 3.796509 3.391944 11 12 13 14 15 11 C 0.000000 12 C 1.397284 0.000000 13 H 3.860685 5.202431 0.000000 14 H 3.219572 3.646087 5.230820 0.000000 15 H 4.316549 4.488461 5.383856 7.527753 0.000000 16 H 3.439448 4.547089 2.341024 5.982970 3.249778 17 H 2.882759 4.173059 2.307172 4.733483 4.447847 18 H 2.152753 3.349793 3.215799 2.395835 5.865223 19 H 2.141412 3.111579 3.318578 2.250870 6.035144 20 H 4.801947 4.337592 6.842009 7.871483 2.240021 21 H 4.802294 4.333044 7.121743 7.820541 2.271547 22 H 4.719765 3.822406 7.619656 7.461876 3.458839 23 H 2.150682 1.084706 5.908641 3.211170 5.548810 16 17 18 19 20 16 H 0.000000 17 H 1.774746 0.000000 18 H 3.770519 2.359295 0.000000 19 H 4.235456 3.448002 1.761190 0.000000 20 H 5.077979 6.055876 6.809079 6.575481 0.000000 21 H 5.104497 5.779180 6.649306 6.852200 1.776327 22 H 5.967022 6.499072 6.802261 6.650519 1.771097 23 H 5.523829 4.955351 3.652453 3.280998 5.195490 21 22 23 21 H 0.000000 22 H 1.771870 0.000000 23 H 5.184569 4.437476 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.719597 2.228848 0.724249 2 8 0 2.876928 -1.829713 -0.310902 3 8 0 -1.987147 1.703328 -0.274301 4 7 0 -1.144030 -1.811869 0.202750 5 6 0 0.806706 2.001175 -0.354550 6 6 0 2.400513 -0.518656 -0.023368 7 6 0 -3.369107 -0.821441 0.117483 8 6 0 -1.864343 -0.695334 0.066578 9 6 0 -1.249312 0.556515 -0.117352 10 6 0 0.145855 0.658623 -0.156707 11 6 0 0.888078 -0.526524 -0.013050 12 6 0 0.190808 -1.724673 0.162038 13 1 0 2.164786 3.072917 0.551692 14 1 0 3.824568 -1.842820 -0.113247 15 1 0 -2.926971 1.485672 -0.183542 16 1 0 0.043871 2.785558 -0.396747 17 1 0 1.342180 2.002785 -1.319452 18 1 0 2.766300 0.203756 -0.770226 19 1 0 2.765615 -0.166217 0.951666 20 1 0 -3.809451 -0.239235 0.940565 21 1 0 -3.846283 -0.492519 -0.817226 22 1 0 -3.627148 -1.870373 0.275028 23 1 0 0.740528 -2.654250 0.263436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2759298 0.7734345 0.5002980 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2487838327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -591.857952908 A.U. after 10 cycles Convg = 0.4239D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000060781 RMS 0.000015509 Step number 28 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.09D+00 RLast= 3.43D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00196 0.00223 0.00273 0.00345 0.01101 Eigenvalues --- 0.01483 0.01608 0.01689 0.01886 0.02025 Eigenvalues --- 0.02285 0.02453 0.02858 0.03501 0.06759 Eigenvalues --- 0.07020 0.07169 0.07616 0.07650 0.07895 Eigenvalues --- 0.11325 0.11378 0.13987 0.14138 0.15815 Eigenvalues --- 0.15914 0.16002 0.16069 0.16175 0.16371 Eigenvalues --- 0.17124 0.22620 0.22993 0.23505 0.24346 Eigenvalues --- 0.24832 0.25284 0.26396 0.28602 0.31499 Eigenvalues --- 0.33018 0.34128 0.34359 0.34442 0.34713 Eigenvalues --- 0.34723 0.34931 0.35078 0.35524 0.35568 Eigenvalues --- 0.37952 0.41301 0.41593 0.42360 0.43612 Eigenvalues --- 0.45569 0.48596 0.51288 0.51417 0.52042 Eigenvalues --- 0.54933 0.56317 0.721371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.83583 0.19092 -0.19035 0.36216 -0.20016 DIIS coeff's: -0.01136 -0.01776 0.02128 0.03427 -0.05052 DIIS coeff's: 0.01027 0.02349 -0.01177 0.00004 -0.00144 DIIS coeff's: 0.00590 -0.00124 -0.00119 0.00336 -0.00564 DIIS coeff's: 0.00559 -0.00134 -0.00035 Cosine: 0.925 > 0.500 Length: 0.455 GDIIS step was calculated using 23 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00139072 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70502 -0.00000 -0.00003 0.00000 -0.00002 2.70500 R2 1.83257 -0.00000 -0.00001 -0.00000 -0.00001 1.83256 R3 2.69146 -0.00002 0.00008 0.00001 0.00009 2.69155 R4 1.82949 0.00000 0.00001 0.00000 0.00002 1.82950 R5 2.59396 0.00000 0.00001 0.00000 0.00002 2.59398 R6 1.83107 -0.00000 -0.00000 -0.00000 -0.00001 1.83106 R7 2.52407 0.00000 0.00003 0.00000 0.00003 2.52410 R8 2.52903 0.00001 -0.00004 -0.00001 -0.00004 2.52898 R9 2.85237 -0.00002 0.00000 -0.00001 -0.00000 2.85236 R10 2.06919 -0.00000 0.00001 -0.00001 0.00000 2.06919 R11 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 R12 2.85819 -0.00003 -0.00001 -0.00001 -0.00002 2.85817 R13 2.08168 0.00003 -0.00008 -0.00001 -0.00009 2.08159 R14 2.07716 -0.00001 0.00001 0.00000 0.00002 2.07717 R15 2.85518 -0.00000 -0.00000 -0.00000 -0.00000 2.85518 R16 2.07898 0.00000 0.00000 -0.00000 0.00000 2.07898 R17 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 R18 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R19 2.65856 0.00000 -0.00004 0.00000 -0.00003 2.65852 R20 2.64458 -0.00000 0.00004 -0.00000 0.00004 2.64462 R21 2.65646 -0.00002 -0.00002 0.00000 -0.00002 2.65645 R22 2.64048 -0.00000 0.00005 -0.00001 0.00004 2.64053 R23 2.04980 -0.00000 0.00002 0.00000 0.00002 2.04982 A1 1.87246 0.00000 0.00003 -0.00001 0.00001 1.87247 A2 1.87409 -0.00001 -0.00004 -0.00000 -0.00004 1.87405 A3 1.89967 -0.00000 -0.00001 0.00001 0.00000 1.89967 A4 2.07182 0.00000 -0.00003 -0.00000 -0.00003 2.07179 A5 1.89854 -0.00002 0.00004 -0.00001 0.00003 1.89857 A6 1.93843 0.00003 0.00001 0.00000 0.00001 1.93844 A7 1.92760 -0.00001 0.00001 -0.00000 0.00001 1.92761 A8 1.91473 0.00001 -0.00004 -0.00000 -0.00004 1.91469 A9 1.90536 0.00000 0.00001 0.00000 0.00002 1.90537 A10 1.87896 -0.00000 -0.00003 0.00001 -0.00003 1.87893 A11 1.90824 0.00000 -0.00015 -0.00000 -0.00015 1.90809 A12 1.93449 0.00000 0.00008 -0.00001 0.00007 1.93455 A13 1.94242 0.00001 -0.00010 0.00000 -0.00010 1.94232 A14 1.91780 -0.00002 0.00014 -0.00000 0.00014 1.91794 A15 1.90473 0.00001 0.00008 -0.00000 0.00008 1.90480 A16 1.85547 -0.00000 -0.00004 0.00002 -0.00003 1.85544 A17 1.96024 -0.00000 0.00000 -0.00000 -0.00000 1.96023 A18 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A19 1.89704 0.00000 0.00000 0.00000 0.00001 1.89704 A20 1.87959 -0.00000 -0.00001 0.00000 -0.00000 1.87959 A21 1.88170 0.00000 0.00001 0.00000 0.00001 1.88171 A22 1.88333 -0.00000 -0.00001 -0.00000 -0.00001 1.88332 A23 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A24 2.11929 0.00000 -0.00000 -0.00000 -0.00000 2.11929 A25 2.11072 -0.00000 -0.00000 0.00000 0.00000 2.11072 A26 2.12161 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A27 2.06201 0.00001 -0.00003 0.00000 -0.00003 2.06199 A28 2.09952 -0.00001 0.00003 0.00000 0.00003 2.09955 A29 2.10025 0.00005 -0.00009 -0.00000 -0.00010 2.10016 A30 2.13188 -0.00005 0.00011 0.00001 0.00012 2.13200 A31 2.05103 0.00001 -0.00001 -0.00000 -0.00002 2.05102 A32 2.12104 -0.00006 0.00026 -0.00001 0.00025 2.12129 A33 2.09938 0.00005 -0.00023 0.00000 -0.00023 2.09916 A34 2.06264 0.00001 -0.00003 0.00000 -0.00003 2.06261 A35 2.16206 -0.00002 0.00005 0.00000 0.00005 2.16211 A36 2.03398 0.00001 0.00001 -0.00000 0.00001 2.03399 A37 2.08710 0.00000 -0.00006 0.00000 -0.00006 2.08704 D1 3.09080 -0.00001 0.00021 0.00000 0.00021 3.09102 D2 -1.08337 0.00000 0.00019 -0.00000 0.00019 -1.08318 D3 1.00002 0.00001 0.00016 0.00000 0.00017 1.00019 D4 -2.91973 -0.00001 0.00146 -0.00001 0.00145 -2.91828 D5 1.24677 0.00001 0.00133 -0.00000 0.00133 1.24810 D6 -0.81428 0.00001 0.00140 -0.00002 0.00138 -0.81290 D7 0.05550 0.00000 0.00002 0.00000 0.00002 0.05552 D8 -3.09605 -0.00000 0.00001 0.00001 0.00002 -3.09603 D9 -3.14068 0.00000 -0.00000 0.00002 0.00002 -3.14066 D10 0.00041 0.00000 0.00001 -0.00000 0.00001 0.00042 D11 0.00241 -0.00000 -0.00002 0.00000 -0.00001 0.00240 D12 -3.12827 -0.00001 0.00008 0.00000 0.00009 -3.12818 D13 2.17410 0.00004 0.00180 0.00001 0.00181 2.17591 D14 -0.97334 0.00003 0.00169 -0.00000 0.00169 -0.97165 D15 0.05058 0.00001 0.00179 0.00001 0.00180 0.05238 D16 -3.09686 0.00001 0.00168 0.00000 0.00168 -3.09518 D17 -2.00453 0.00001 0.00184 0.00000 0.00185 -2.00268 D18 1.13121 0.00001 0.00173 -0.00001 0.00173 1.13294 D19 -2.80402 0.00002 0.00301 0.00001 0.00302 -2.80100 D20 0.35477 0.00003 0.00327 0.00002 0.00329 0.35806 D21 -0.67726 0.00001 0.00310 -0.00001 0.00310 -0.67416 D22 2.48154 0.00002 0.00336 0.00000 0.00336 2.48490 D23 1.35088 0.00000 0.00318 0.00001 0.00319 1.35407 D24 -1.77351 0.00002 0.00344 0.00002 0.00346 -1.77005 D25 2.08884 0.00000 -0.00000 0.00004 0.00004 2.08888 D26 -1.05225 -0.00000 -0.00002 0.00006 0.00005 -1.05220 D27 -2.07347 0.00000 -0.00001 0.00004 0.00004 -2.07344 D28 1.06862 -0.00000 -0.00002 0.00006 0.00004 1.06866 D29 0.00832 0.00000 -0.00001 0.00004 0.00003 0.00835 D30 -3.13278 -0.00000 -0.00003 0.00006 0.00004 -3.13274 D31 3.12716 -0.00000 -0.00006 -0.00000 -0.00006 3.12710 D32 -0.00426 0.00000 -0.00006 -0.00001 -0.00006 -0.00432 D33 -0.01495 -0.00000 -0.00005 -0.00002 -0.00007 -0.01502 D34 3.13681 0.00000 -0.00004 -0.00003 -0.00007 3.13674 D35 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D36 -3.12661 -0.00000 0.00010 0.00001 0.00011 -3.12649 D37 3.14116 -0.00001 -0.00001 0.00001 -0.00000 3.14116 D38 0.00516 -0.00001 0.00010 0.00002 0.00011 0.00527 D39 0.02006 0.00002 0.00026 0.00000 0.00027 0.02033 D40 -3.13838 0.00001 0.00001 -0.00000 0.00001 -3.13838 D41 -3.12722 0.00002 0.00016 -0.00001 0.00015 -3.12707 D42 -0.00249 0.00001 -0.00010 -0.00001 -0.00011 -0.00260 D43 3.12363 -0.00002 -0.00019 -0.00000 -0.00019 3.12344 D44 -0.02919 -0.00001 -0.00029 -0.00000 -0.00029 -0.02948 D45 -0.00133 -0.00000 0.00006 0.00000 0.00006 -0.00126 D46 3.12904 0.00000 -0.00004 0.00001 -0.00004 3.12900 Item Value Threshold Converged? Maximum Force 0.000061 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.006203 0.010000 YES RMS Displacement 0.001391 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4314 -DE/DX = 0.0 ! ! R2 R(1,13) 0.9698 -DE/DX = 0.0 ! ! R3 R(2,6) 1.4243 -DE/DX = 0.0 ! ! R4 R(2,14) 0.9681 -DE/DX = 0.0 ! ! R5 R(3,9) 1.3727 -DE/DX = 0.0 ! ! R6 R(3,15) 0.969 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3357 -DE/DX = 0.0 ! ! R8 R(4,12) 1.3383 -DE/DX = 0.0 ! ! R9 R(5,10) 1.5094 -DE/DX = 0.0 ! ! R10 R(5,16) 1.095 -DE/DX = 0.0 ! ! R11 R(5,17) 1.1035 -DE/DX = 0.0 ! ! R12 R(6,11) 1.5125 -DE/DX = 0.0 ! ! R13 R(6,18) 1.1016 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5109 -DE/DX = 0.0 ! ! R16 R(7,20) 1.1001 -DE/DX = 0.0 ! ! R17 R(7,21) 1.0998 -DE/DX = 0.0 ! ! R18 R(7,22) 1.0916 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4068 -DE/DX = 0.0 ! ! R20 R(9,10) 1.3995 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4057 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3973 -DE/DX = 0.0 ! ! R23 R(12,23) 1.0847 -DE/DX = 0.0 ! ! A1 A(5,1,13) 107.2839 -DE/DX = 0.0 ! ! A2 A(6,2,14) 107.3776 -DE/DX = 0.0 ! ! A3 A(9,3,15) 108.8432 -DE/DX = 0.0 ! ! A4 A(8,4,12) 118.7065 -DE/DX = 0.0 ! ! A5 A(1,5,10) 108.7782 -DE/DX = 0.0 ! ! A6 A(1,5,16) 111.0637 -DE/DX = 0.0 ! ! A7 A(1,5,17) 110.4435 -DE/DX = 0.0 ! ! A8 A(10,5,16) 109.7062 -DE/DX = 0.0 ! ! A9 A(10,5,17) 109.1689 -DE/DX = 0.0 ! ! A10 A(16,5,17) 107.6566 -DE/DX = 0.0 ! ! A11 A(2,6,11) 109.3341 -DE/DX = 0.0 ! ! A12 A(2,6,18) 110.8379 -DE/DX = 0.0 ! ! A13 A(2,6,19) 111.2923 -DE/DX = 0.0 ! ! A14 A(11,6,18) 109.8819 -DE/DX = 0.0 ! ! A15 A(11,6,19) 109.133 -DE/DX = 0.0 ! ! A16 A(18,6,19) 106.3105 -DE/DX = 0.0 ! ! A17 A(8,7,20) 112.3133 -DE/DX = 0.0 ! ! A18 A(8,7,21) 112.2418 -DE/DX = 0.0 ! ! A19 A(8,7,22) 108.6922 -DE/DX = 0.0 ! ! A20 A(20,7,21) 107.6928 -DE/DX = 0.0 ! ! A21 A(20,7,22) 107.8134 -DE/DX = 0.0 ! ! A22 A(21,7,22) 107.9069 -DE/DX = 0.0 ! ! A23 A(4,8,7) 117.6384 -DE/DX = 0.0 ! ! A24 A(4,8,9) 121.4263 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9353 -DE/DX = 0.0 ! ! A26 A(3,9,8) 121.5591 -DE/DX = 0.0 ! ! A27 A(3,9,10) 118.1448 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.2936 -DE/DX = 0.0 ! ! A29 A(5,10,9) 120.3356 -DE/DX = 0.0 ! ! A30 A(5,10,11) 122.148 -DE/DX = -0.0001 ! ! A31 A(9,10,11) 117.5156 -DE/DX = 0.0 ! ! A32 A(6,11,10) 121.5264 -DE/DX = -0.0001 ! ! A33 A(6,11,12) 120.2859 -DE/DX = 0.0 ! ! A34 A(10,11,12) 118.1806 -DE/DX = 0.0 ! ! A35 A(4,12,11) 123.8766 -DE/DX = 0.0 ! ! A36 A(4,12,23) 116.5385 -DE/DX = 0.0 ! ! A37 A(11,12,23) 119.5819 -DE/DX = 0.0 ! ! D1 D(13,1,5,10) 177.09 -DE/DX = 0.0 ! ! D2 D(13,1,5,16) -62.0725 -DE/DX = 0.0 ! ! D3 D(13,1,5,17) 57.2972 -DE/DX = 0.0 ! ! D4 D(14,2,6,11) -167.2881 -DE/DX = 0.0 ! ! D5 D(14,2,6,18) 71.4348 -DE/DX = 0.0 ! ! D6 D(14,2,6,19) -46.6549 -DE/DX = 0.0 ! ! D7 D(15,3,9,8) 3.1801 -DE/DX = 0.0 ! ! D8 D(15,3,9,10) -177.3906 -DE/DX = 0.0 ! ! D9 D(12,4,8,7) -179.9478 -DE/DX = 0.0 ! ! D10 D(12,4,8,9) 0.0234 -DE/DX = 0.0 ! ! D11 D(8,4,12,11) 0.1383 -DE/DX = 0.0 ! ! D12 D(8,4,12,23) -179.2364 -DE/DX = 0.0 ! ! D13 D(1,5,10,9) 124.5669 -DE/DX = 0.0 ! ! D14 D(1,5,10,11) -55.7683 -DE/DX = 0.0 ! ! D15 D(16,5,10,9) 2.8982 -DE/DX = 0.0 ! ! D16 D(16,5,10,11) -177.4371 -DE/DX = 0.0 ! ! D17 D(17,5,10,9) -114.8511 -DE/DX = 0.0 ! ! D18 D(17,5,10,11) 64.8136 -DE/DX = 0.0 ! ! D19 D(2,6,11,10) -160.6588 -DE/DX = 0.0 ! ! D20 D(2,6,11,12) 20.327 -DE/DX = 0.0 ! ! D21 D(18,6,11,10) -38.8042 -DE/DX = 0.0 ! ! D22 D(18,6,11,12) 142.1817 -DE/DX = 0.0 ! ! D23 D(19,6,11,10) 77.3997 -DE/DX = 0.0 ! ! D24 D(19,6,11,12) -101.6145 -DE/DX = 0.0 ! ! D25 D(20,7,8,4) 119.6819 -DE/DX = 0.0 ! ! D26 D(20,7,8,9) -60.2894 -DE/DX = 0.0 ! ! D27 D(21,7,8,4) -118.8012 -DE/DX = 0.0 ! ! D28 D(21,7,8,9) 61.2275 -DE/DX = 0.0 ! ! D29 D(22,7,8,4) 0.4764 -DE/DX = 0.0 ! ! D30 D(22,7,8,9) -179.4949 -DE/DX = 0.0 ! ! D31 D(4,8,9,3) 179.1731 -DE/DX = 0.0 ! ! D32 D(4,8,9,10) -0.2441 -DE/DX = 0.0 ! ! D33 D(7,8,9,3) -0.8567 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) 179.7261 -DE/DX = 0.0 ! ! D35 D(3,9,10,5) 0.5386 -DE/DX = 0.0 ! ! D36 D(3,9,10,11) -179.1413 -DE/DX = 0.0 ! ! D37 D(8,9,10,5) 179.9754 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.2955 -DE/DX = 0.0 ! ! D39 D(5,10,11,6) 1.1495 -DE/DX = 0.0 ! ! D40 D(5,10,11,12) -179.8162 -DE/DX = 0.0 ! ! D41 D(9,10,11,6) -179.1767 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) -0.1425 -DE/DX = 0.0 ! ! D43 D(6,11,12,4) 178.9707 -DE/DX = 0.0 ! ! D44 D(6,11,12,23) -1.6725 -DE/DX = 0.0 ! ! D45 D(10,11,12,4) -0.076 -DE/DX = 0.0 ! ! D46 D(10,11,12,23) 179.2808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.345443 0.000000 3 O 3.874690 6.011899 0.000000 4 N 4.979932 4.053672 3.646236 0.000000 5 C 1.431437 4.354702 2.810830 4.319174 0.000000 6 C 2.927689 1.424260 4.924605 3.779856 2.999909 7 C 5.963836 6.341378 2.904783 2.437045 5.062350 8 C 4.672045 4.889679 2.425872 1.335681 3.818771 9 C 3.509902 4.770472 1.372666 2.392237 2.523988 10 C 2.391308 3.697885 2.378010 2.810044 1.509408 11 C 2.971046 2.396360 3.647932 2.414155 2.551962 12 C 4.275934 2.729458 4.084736 1.338303 3.811580 13 H 0.969753 5.028617 4.449335 5.910259 1.953020 14 H 4.659483 0.968123 6.810075 4.978733 4.893058 15 H 4.792389 6.685300 0.968958 3.768538 3.772973 16 H 2.091559 5.416116 2.304614 4.786110 1.094968 17 H 2.090517 4.249784 3.502346 4.801034 1.103527 18 H 2.725810 2.087633 5.008983 4.505565 2.691378 19 H 2.623397 2.091336 5.252327 4.307478 3.200174 20 H 6.058762 6.985947 2.927498 3.181512 5.292038 21 H 6.384435 6.873574 2.927951 3.175407 5.299329 22 H 6.752266 6.530541 3.970227 2.484858 5.919824 23 H 5.001558 2.360917 5.168932 2.065151 4.696730 6 7 8 9 10 6 C 0.000000 7 C 5.779276 0.000000 8 C 4.269462 1.510897 0.000000 9 C 3.806054 2.539182 1.406848 0.000000 10 C 2.547008 3.823706 2.433917 1.399452 0.000000 11 C 1.512491 4.269384 2.758742 2.398393 1.405740 12 C 2.524212 3.672984 2.300500 2.712163 2.404937 13 H 3.644950 6.780747 5.537954 4.293712 3.225946 14 H 1.946643 7.269485 5.806270 5.612583 4.448824 15 H 5.694301 2.368305 2.438960 1.918919 3.182293 16 H 4.075661 4.992324 3.996569 2.592106 2.142866 17 H 3.026148 5.677787 4.413923 3.201964 2.142415 18 H 1.101579 6.283493 4.790769 4.083604 2.729477 19 H 1.099184 6.225752 4.743402 4.217201 2.961755 20 H 6.290540 1.100150 2.180671 2.882138 4.201738 21 H 6.297091 1.099804 2.179525 2.886963 4.206968 22 H 6.184567 1.091633 2.128767 3.420212 4.562649 23 H 2.720031 4.502177 3.265189 3.796509 3.391944 11 12 13 14 15 11 C 0.000000 12 C 1.397284 0.000000 13 H 3.860685 5.202431 0.000000 14 H 3.219572 3.646087 5.230820 0.000000 15 H 4.316549 4.488461 5.383856 7.527753 0.000000 16 H 3.439448 4.547089 2.341024 5.982970 3.249778 17 H 2.882759 4.173059 2.307172 4.733483 4.447847 18 H 2.152753 3.349793 3.215799 2.395835 5.865223 19 H 2.141412 3.111579 3.318578 2.250870 6.035144 20 H 4.801947 4.337592 6.842009 7.871483 2.240021 21 H 4.802294 4.333044 7.121743 7.820541 2.271547 22 H 4.719765 3.822406 7.619656 7.461876 3.458839 23 H 2.150682 1.084706 5.908641 3.211170 5.548810 16 17 18 19 20 16 H 0.000000 17 H 1.774746 0.000000 18 H 3.770519 2.359295 0.000000 19 H 4.235456 3.448002 1.761190 0.000000 20 H 5.077979 6.055876 6.809079 6.575481 0.000000 21 H 5.104497 5.779180 6.649306 6.852200 1.776327 22 H 5.967022 6.499072 6.802261 6.650519 1.771097 23 H 5.523829 4.955351 3.652453 3.280998 5.195490 21 22 23 21 H 0.000000 22 H 1.771870 0.000000 23 H 5.184569 4.437476 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.719597 2.228848 0.724249 2 8 0 2.876928 -1.829713 -0.310902 3 8 0 -1.987147 1.703328 -0.274301 4 7 0 -1.144030 -1.811869 0.202750 5 6 0 0.806706 2.001175 -0.354550 6 6 0 2.400513 -0.518656 -0.023368 7 6 0 -3.369107 -0.821441 0.117483 8 6 0 -1.864343 -0.695334 0.066578 9 6 0 -1.249312 0.556515 -0.117352 10 6 0 0.145855 0.658623 -0.156707 11 6 0 0.888078 -0.526524 -0.013050 12 6 0 0.190808 -1.724673 0.162038 13 1 0 2.164786 3.072917 0.551692 14 1 0 3.824568 -1.842820 -0.113247 15 1 0 -2.926971 1.485672 -0.183542 16 1 0 0.043871 2.785558 -0.396747 17 1 0 1.342180 2.002785 -1.319452 18 1 0 2.766300 0.203756 -0.770226 19 1 0 2.765615 -0.166217 0.951666 20 1 0 -3.809451 -0.239235 0.940565 21 1 0 -3.846283 -0.492519 -0.817226 22 1 0 -3.627148 -1.870373 0.275028 23 1 0 0.740528 -2.654250 0.263436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2759298 0.7734345 0.5002980 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18325 -19.15012 -19.14356 -14.31697 -10.24827 Alpha occ. eigenvalues -- -10.23836 -10.23283 -10.21835 -10.19979 -10.19755 Alpha occ. eigenvalues -- -10.19372 -10.18845 -1.06363 -1.02067 -1.01629 Alpha occ. eigenvalues -- -0.92799 -0.81289 -0.76989 -0.72770 -0.69002 Alpha occ. eigenvalues -- -0.65815 -0.61034 -0.58544 -0.54164 -0.52174 Alpha occ. eigenvalues -- -0.50894 -0.48408 -0.46910 -0.44412 -0.43629 Alpha occ. eigenvalues -- -0.43423 -0.41407 -0.40646 -0.39607 -0.39029 Alpha occ. eigenvalues -- -0.38252 -0.35736 -0.34857 -0.34470 -0.33397 Alpha occ. eigenvalues -- -0.28083 -0.27015 -0.25105 -0.24007 -0.21968 Alpha virt. eigenvalues -- -0.01605 0.01191 0.06186 0.07115 0.07581 Alpha virt. eigenvalues -- 0.12150 0.13590 0.13855 0.15933 0.16962 Alpha virt. eigenvalues -- 0.17459 0.17884 0.18874 0.19027 0.20623 Alpha virt. eigenvalues -- 0.20702 0.24477 0.25897 0.27360 0.29136 Alpha virt. eigenvalues -- 0.31095 0.35367 0.38542 0.40548 0.42534 Alpha virt. eigenvalues -- 0.48845 0.51777 0.53786 0.54367 0.54557 Alpha virt. eigenvalues -- 0.55538 0.55930 0.58899 0.60074 0.61400 Alpha virt. eigenvalues -- 0.61700 0.64399 0.65516 0.66417 0.68681 Alpha virt. eigenvalues -- 0.70301 0.73122 0.74317 0.75170 0.75897 Alpha virt. eigenvalues -- 0.77367 0.78529 0.78815 0.81432 0.82830 Alpha virt. eigenvalues -- 0.83389 0.85575 0.85896 0.87312 0.89065 Alpha virt. eigenvalues -- 0.89640 0.90467 0.91749 0.94700 0.95420 Alpha virt. eigenvalues -- 0.96048 0.98735 0.99569 1.00807 1.01609 Alpha virt. eigenvalues -- 1.03354 1.04454 1.07649 1.10483 1.14590 Alpha virt. eigenvalues -- 1.16150 1.18351 1.21532 1.23233 1.25149 Alpha virt. eigenvalues -- 1.27656 1.30117 1.32863 1.35982 1.36831 Alpha virt. eigenvalues -- 1.40371 1.42220 1.44173 1.45235 1.46460 Alpha virt. eigenvalues -- 1.48348 1.51245 1.62976 1.65581 1.68501 Alpha virt. eigenvalues -- 1.69388 1.72990 1.74023 1.74949 1.76316 Alpha virt. eigenvalues -- 1.78094 1.79364 1.81988 1.82057 1.84927 Alpha virt. eigenvalues -- 1.87020 1.87960 1.89026 1.91780 1.95362 Alpha virt. eigenvalues -- 1.96980 1.99240 2.03435 2.04620 2.06731 Alpha virt. eigenvalues -- 2.10309 2.11141 2.14734 2.18468 2.23171 Alpha virt. eigenvalues -- 2.25290 2.28050 2.30177 2.31397 2.33765 Alpha virt. eigenvalues -- 2.34736 2.35883 2.36714 2.38182 2.40395 Alpha virt. eigenvalues -- 2.42174 2.43555 2.45678 2.47772 2.50827 Alpha virt. eigenvalues -- 2.53127 2.59564 2.64268 2.68084 2.71421 Alpha virt. eigenvalues -- 2.71840 2.80563 2.82133 2.86615 2.89277 Alpha virt. eigenvalues -- 2.94949 2.95525 2.99115 3.20995 3.44724 Alpha virt. eigenvalues -- 3.73162 3.84451 3.99306 4.12188 4.14322 Alpha virt. eigenvalues -- 4.19951 4.22190 4.31377 4.37441 4.45483 Alpha virt. eigenvalues -- 4.50611 4.75410 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.614858 2 O -0.620163 3 O -0.657956 4 N -0.474673 5 C -0.133034 6 C -0.093498 7 C -0.568028 8 C 0.288988 9 C 0.231436 10 C 0.120172 11 C 0.059720 12 C -0.009096 13 H 0.394252 14 H 0.396451 15 H 0.419226 16 H 0.167037 17 H 0.134748 18 H 0.128357 19 H 0.162336 20 H 0.156310 21 H 0.157812 22 H 0.193750 23 H 0.160711 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.220606 2 O -0.223712 3 O -0.238729 4 N -0.474673 5 C 0.168752 6 C 0.197195 7 C -0.060157 8 C 0.288988 9 C 0.231436 10 C 0.120172 11 C 0.059720 12 C 0.151615 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 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2214.8748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7384 Y= 3.1545 Z= -0.5522 Tot= 3.2865 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H11N1O3\MILO\23-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Pyridoxine_149073\\0,1\O,1.17637566 77,2.5162316846,-0.8567583725\O,-3.006534298,1.6359583445,-0.074930843 6\O,2.4210235626,-0.8729658751,0.5494477633\N,-1.0148367895,-1.8944065 06,-0.1188007031\C,1.330202876,1.706830037,0.3138051802\C,-1.609725555 ,1.8353167251,-0.269088931\C,0.9135615454,-3.3379532549,0.2508470548\C ,0.295476858,-1.964518086,0.1306135267\C,1.0775191163,-0.8042008624,0. 276541053\C,0.4921500825,0.4612979703,0.156867734\C,-0.8879980392,0.51 63713246,-0.1044068609\C,-1.5843021163,-0.6884730302,-0.2305512153\H,1 .6850953417,3.3293489095,-0.7137011913\H,-3.4580833395,2.4356544904,-0 .3812816964\H,2.690553198,-1.8035959423,0.5621652639\H,2.3785864542,1. 4297344514,0.4656756796\H,0.9963940973,2.2576393543,1.209881399\H,-1.2 151520156,2.5706159243,0.4500235566\H,-1.3993910484,2.2386076175,-1.26 97491402\H,1.6998240339,-3.5092848515,-0.49933061\H,1.3551742902,-3.51 02966647,1.2432407123\H,0.1347510133,-4.0869161493,0.0953735302\H,-2.6 52122563,-0.6724797712,-0.4205262078\\Version=IA64L-G03RevC.02\State=1 -A\HF=-591.8579529\RMSD=4.239e-09\RMSF=1.558e-05\Dipole=0.9261113,0.87 60159,0.2163137\PG=C01 [X(C8H11N1O3)]\\@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 15 minutes 20.8 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:21:06 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11671.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15169. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- Pyridoxine_149073 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,1.1763756677,2.5162316846,-0.8567583725 O,0,-3.006534298,1.6359583445,-0.0749308436 O,0,2.4210235626,-0.8729658751,0.5494477633 N,0,-1.0148367895,-1.894406506,-0.1188007031 C,0,1.330202876,1.706830037,0.3138051802 C,0,-1.609725555,1.8353167251,-0.269088931 C,0,0.9135615454,-3.3379532549,0.2508470548 C,0,0.295476858,-1.964518086,0.1306135267 C,0,1.0775191163,-0.8042008624,0.276541053 C,0,0.4921500825,0.4612979703,0.156867734 C,0,-0.8879980392,0.5163713246,-0.1044068609 C,0,-1.5843021163,-0.6884730302,-0.2305512153 H,0,1.6850953417,3.3293489095,-0.7137011913 H,0,-3.4580833395,2.4356544904,-0.3812816964 H,0,2.690553198,-1.8035959423,0.5621652639 H,0,2.3785864542,1.4297344514,0.4656756796 H,0,0.9963940973,2.2576393543,1.209881399 H,0,-1.2151520156,2.5706159243,0.4500235566 H,0,-1.3993910484,2.2386076175,-1.2697491402 H,0,1.6998240339,-3.5092848515,-0.49933061 H,0,1.3551742902,-3.5102966647,1.2432407123 H,0,0.1347510133,-4.0869161493,0.0953735302 H,0,-2.652122563,-0.6724797712,-0.4205262078 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.345443 0.000000 3 O 3.874690 6.011899 0.000000 4 N 4.979932 4.053672 3.646236 0.000000 5 C 1.431437 4.354702 2.810830 4.319174 0.000000 6 C 2.927689 1.424260 4.924605 3.779856 2.999909 7 C 5.963836 6.341378 2.904783 2.437045 5.062350 8 C 4.672045 4.889679 2.425872 1.335681 3.818771 9 C 3.509902 4.770472 1.372666 2.392237 2.523988 10 C 2.391308 3.697885 2.378010 2.810044 1.509408 11 C 2.971046 2.396360 3.647932 2.414155 2.551962 12 C 4.275934 2.729458 4.084736 1.338303 3.811580 13 H 0.969753 5.028617 4.449335 5.910259 1.953020 14 H 4.659483 0.968123 6.810075 4.978733 4.893058 15 H 4.792389 6.685300 0.968958 3.768538 3.772973 16 H 2.091559 5.416116 2.304614 4.786110 1.094968 17 H 2.090517 4.249784 3.502346 4.801034 1.103527 18 H 2.725810 2.087633 5.008983 4.505565 2.691378 19 H 2.623397 2.091336 5.252327 4.307478 3.200174 20 H 6.058762 6.985947 2.927498 3.181512 5.292038 21 H 6.384435 6.873574 2.927951 3.175407 5.299329 22 H 6.752266 6.530541 3.970227 2.484858 5.919824 23 H 5.001558 2.360917 5.168932 2.065151 4.696730 6 7 8 9 10 6 C 0.000000 7 C 5.779276 0.000000 8 C 4.269462 1.510897 0.000000 9 C 3.806054 2.539182 1.406848 0.000000 10 C 2.547008 3.823706 2.433917 1.399452 0.000000 11 C 1.512491 4.269384 2.758742 2.398393 1.405740 12 C 2.524212 3.672984 2.300500 2.712163 2.404937 13 H 3.644950 6.780747 5.537954 4.293712 3.225946 14 H 1.946643 7.269485 5.806270 5.612583 4.448824 15 H 5.694301 2.368305 2.438960 1.918919 3.182293 16 H 4.075661 4.992324 3.996569 2.592106 2.142866 17 H 3.026148 5.677787 4.413923 3.201964 2.142415 18 H 1.101579 6.283493 4.790769 4.083604 2.729477 19 H 1.099184 6.225752 4.743402 4.217201 2.961755 20 H 6.290540 1.100150 2.180671 2.882138 4.201738 21 H 6.297091 1.099804 2.179525 2.886963 4.206968 22 H 6.184567 1.091633 2.128767 3.420212 4.562649 23 H 2.720031 4.502177 3.265189 3.796509 3.391944 11 12 13 14 15 11 C 0.000000 12 C 1.397284 0.000000 13 H 3.860685 5.202431 0.000000 14 H 3.219572 3.646087 5.230820 0.000000 15 H 4.316549 4.488461 5.383856 7.527753 0.000000 16 H 3.439448 4.547089 2.341024 5.982970 3.249778 17 H 2.882759 4.173059 2.307172 4.733483 4.447847 18 H 2.152753 3.349793 3.215799 2.395835 5.865223 19 H 2.141412 3.111579 3.318578 2.250870 6.035144 20 H 4.801947 4.337592 6.842009 7.871483 2.240021 21 H 4.802294 4.333044 7.121743 7.820541 2.271547 22 H 4.719765 3.822406 7.619656 7.461876 3.458839 23 H 2.150682 1.084706 5.908641 3.211170 5.548810 16 17 18 19 20 16 H 0.000000 17 H 1.774746 0.000000 18 H 3.770519 2.359295 0.000000 19 H 4.235456 3.448002 1.761190 0.000000 20 H 5.077979 6.055876 6.809079 6.575481 0.000000 21 H 5.104497 5.779180 6.649306 6.852200 1.776327 22 H 5.967022 6.499072 6.802261 6.650519 1.771097 23 H 5.523829 4.955351 3.652453 3.280998 5.195490 21 22 23 21 H 0.000000 22 H 1.771870 0.000000 23 H 5.184569 4.437476 0.000000 Framework group C1[X(C8H11NO3)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.719597 2.228848 0.724249 2 8 0 2.876928 -1.829713 -0.310902 3 8 0 -1.987147 1.703328 -0.274301 4 7 0 -1.144030 -1.811869 0.202750 5 6 0 0.806706 2.001175 -0.354550 6 6 0 2.400513 -0.518656 -0.023368 7 6 0 -3.369107 -0.821441 0.117483 8 6 0 -1.864343 -0.695334 0.066578 9 6 0 -1.249312 0.556515 -0.117352 10 6 0 0.145855 0.658623 -0.156707 11 6 0 0.888078 -0.526524 -0.013050 12 6 0 0.190808 -1.724673 0.162038 13 1 0 2.164786 3.072917 0.551692 14 1 0 3.824568 -1.842820 -0.113247 15 1 0 -2.926971 1.485672 -0.183542 16 1 0 0.043871 2.785558 -0.396747 17 1 0 1.342180 2.002785 -1.319452 18 1 0 2.766300 0.203756 -0.770226 19 1 0 2.765615 -0.166217 0.951666 20 1 0 -3.809451 -0.239235 0.940565 21 1 0 -3.846283 -0.492519 -0.817226 22 1 0 -3.627148 -1.870373 0.275028 23 1 0 0.740528 -2.654250 0.263436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2759298 0.7734345 0.5002980 163 basis functions, 246 primitive gaussians, 163 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.2487838327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (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) SCF Done: E(RPBE+HF-PBE) = -588.003490948 A.U. after 12 cycles Convg = 0.3844D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 163 NOA= 45 NOB= 45 NVA= 118 NVB= 118 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 O Isotropic = 322.7391 Anisotropy = 110.1789 XX= 306.6722 YX= 31.0276 ZX= -2.6572 XY= 54.8875 YY= 374.5716 ZY= 4.3153 XZ= -19.2903 YZ= -14.6197 ZZ= 286.9736 Eigenvalues: 278.4089 293.6168 396.1917 2 O Isotropic = 325.1487 Anisotropy = 96.7817 XX= 388.4679 YX= -22.5115 ZX= 4.9401 XY= 12.0686 YY= 284.9553 ZY= 2.5928 XZ= 13.6869 YZ= 7.0632 ZZ= 302.0228 Eigenvalues: 283.1465 302.6297 389.6698 3 O Isotropic = 249.6489 Anisotropy = 63.4306 XX= 214.7041 YX= -4.3079 ZX= 3.8979 XY= -10.7560 YY= 246.1838 ZY= 8.0022 XZ= -17.0532 YZ= 15.1541 ZZ= 288.0589 Eigenvalues: 212.7848 244.2260 291.9360 4 N Isotropic = -41.4477 Anisotropy = 492.0728 XX= -275.6039 YX= 98.8695 ZX= 0.2714 XY= 101.9960 YY= -127.9326 ZY= 52.5160 XZ= 0.1321 YZ= 55.8142 ZZ= 279.1932 Eigenvalues: -327.4081 -83.5359 286.6008 5 C Isotropic = 152.6004 Anisotropy = 55.3818 XX= 153.7263 YX= 10.4160 ZX= 23.0232 XY= 10.5666 YY= 139.3609 ZY= 8.7452 XZ= 30.1003 YZ= 6.6699 ZZ= 164.7140 Eigenvalues: 130.3626 137.9169 189.5216 6 C Isotropic = 147.7616 Anisotropy = 52.0267 XX= 140.3611 YX= -19.3254 ZX= -6.9290 XY= -19.3629 YY= 170.1945 ZY= 7.4822 XZ= -9.2820 YZ= 10.5072 ZZ= 132.7291 Eigenvalues: 127.1744 133.6643 182.4460 7 C Isotropic = 187.4107 Anisotropy = 30.8198 XX= 206.2777 YX= 8.0361 ZX= -1.9241 XY= 5.4033 YY= 179.0341 ZY= -0.3955 XZ= -1.5993 YZ= -0.9325 ZZ= 176.9204 Eigenvalues: 176.7264 177.5486 207.9572 8 C Isotropic = 81.7615 Anisotropy = 119.7966 XX= 9.8752 YX= -12.8398 ZX= 5.2003 XY= 18.8484 YY= 75.6621 ZY= 11.7772 XZ= 0.9498 YZ= 13.0841 ZZ= 159.7472 Eigenvalues: 9.6958 73.9628 161.6259 9 C Isotropic = 74.1297 Anisotropy = 113.9480 XX= 50.2280 YX= 16.8355 ZX= -0.9101 XY= 37.3970 YY= 24.1251 ZY= 17.3298 XZ= -2.2791 YZ= 14.5973 ZZ= 148.0359 Eigenvalues: 5.6255 66.6685 150.0950 10 C Isotropic = 93.3374 Anisotropy = 132.9479 XX= 56.6254 YX= -4.3687 ZX= 8.5817 XY= -13.4323 YY= 44.2559 ZY= 18.4060 XZ= 4.2197 YZ= 19.6136 ZZ= 179.1308 Eigenvalues: 36.8361 61.2068 181.9693 11 C Isotropic = 84.5226 Anisotropy = 144.5636 XX= 9.1226 YX= 4.4520 ZX= 2.1732 XY= -15.1913 YY= 67.4884 ZY= 18.5698 XZ= 4.9324 YZ= 23.5105 ZZ= 176.9568 Eigenvalues: 8.4486 64.2208 180.8983 12 C Isotropic = 80.6514 Anisotropy = 142.8145 XX= 40.9660 YX= 44.6838 ZX= -3.3720 XY= 31.5901 YY= 27.4042 ZY= 17.3557 XZ= -5.0667 YZ= 19.3991 ZZ= 173.5842 Eigenvalues: -6.1280 72.2212 175.8611 13 H Isotropic = 33.0666 Anisotropy = 21.1448 XX= 31.5743 YX= 9.7235 ZX= 1.8039 XY= 9.5829 YY= 41.1685 ZY= -1.6937 XZ= 2.8135 YZ= 0.0102 ZZ= 26.4570 Eigenvalues: 23.5757 28.4610 47.1631 14 H Isotropic = 32.4990 Anisotropy = 20.3647 XX= 44.9409 YX= -3.1217 ZX= 3.1724 XY= -4.0288 YY= 29.5365 ZY= 0.9400 XZ= 2.9309 YZ= 0.5936 ZZ= 23.0197 Eigenvalues: 22.3703 29.0513 46.0755 15 H Isotropic = 28.2471 Anisotropy = 14.7582 XX= 37.8838 YX= 0.7714 ZX= -0.8986 XY= 1.1514 YY= 27.7675 ZY= -1.3527 XZ= -1.7794 YZ= -1.1594 ZZ= 19.0899 Eigenvalues: 18.8368 27.8185 38.0858 16 H Isotropic = 26.4699 Anisotropy = 9.0247 XX= 31.2983 YX= -1.3689 ZX= 2.0878 XY= -0.7360 YY= 28.2059 ZY= -1.1670 XZ= 3.6634 YZ= -2.4147 ZZ= 19.9055 Eigenvalues: 18.9734 27.9499 32.4864 17 H Isotropic = 27.4816 Anisotropy = 6.6425 XX= 26.0791 YX= 1.7741 ZX= 0.1851 XY= 1.0260 YY= 25.5880 ZY= -1.0471 XZ= -3.2947 YZ= -2.3512 ZZ= 30.7779 Eigenvalues: 24.3922 26.1427 31.9100 18 H Isotropic = 26.8383 Anisotropy = 8.3428 XX= 26.6228 YX= -2.0893 ZX= -2.1224 XY= -1.0357 YY= 31.5776 ZY= -2.9544 XZ= -3.4880 YZ= -2.2992 ZZ= 22.3146 Eigenvalues: 20.1210 27.9938 32.4002 19 H Isotropic = 26.7318 Anisotropy = 6.7895 XX= 26.1359 YX= -2.0895 ZX= 1.8648 XY= -1.2745 YY= 28.4899 ZY= 4.4012 XZ= 5.2240 YZ= 3.2821 ZZ= 25.5698 Eigenvalues: 20.3235 28.6139 31.2582 20 H Isotropic = 29.6213 Anisotropy = 9.4083 XX= 31.3327 YX= -1.2594 ZX= -4.0537 XY= -0.6770 YY= 28.2822 ZY= 2.0001 XZ= -5.6325 YZ= 2.6135 ZZ= 29.2489 Eigenvalues: 24.8607 28.1096 35.8935 21 H Isotropic = 29.6167 Anisotropy = 9.5197 XX= 31.6994 YX= -0.1848 ZX= 4.2153 XY= 0.8297 YY= 27.1004 ZY= -1.4710 XZ= 5.6584 YZ= -1.9128 ZZ= 30.0503 Eigenvalues: 24.8437 28.0433 35.9632 22 H Isotropic = 29.1057 Anisotropy = 10.7251 XX= 28.7506 YX= 3.7949 ZX= -0.6545 XY= 2.9995 YY= 34.4264 ZY= -1.6041 XZ= -0.5595 YZ= -1.5979 ZZ= 24.1401 Eigenvalues: 23.8945 27.1668 36.2558 23 H Isotropic = 22.8634 Anisotropy = 7.9738 XX= 26.1203 YX= 2.6067 ZX= -0.9825 XY= 2.2326 YY= 24.9019 ZY= -1.3141 XZ= -1.0404 YZ= -0.4988 ZZ= 17.5682 Eigenvalues: 17.3936 23.0174 28.1793 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15266 -19.10682 -19.10286 -14.30872 -10.24537 Alpha occ. eigenvalues -- -10.22771 -10.22287 -10.21463 -10.19611 -10.19186 Alpha occ. eigenvalues -- -10.19025 -10.17975 -1.09866 -1.04600 -1.04307 Alpha occ. eigenvalues -- -0.97583 -0.84579 -0.80024 -0.75450 -0.71527 Alpha occ. eigenvalues -- -0.68239 -0.63378 -0.60975 -0.56516 -0.53719 Alpha occ. eigenvalues -- -0.52009 -0.50110 -0.48619 -0.46073 -0.45093 Alpha occ. eigenvalues -- -0.44675 -0.43303 -0.42192 -0.40424 -0.39926 Alpha occ. eigenvalues -- -0.39051 -0.37245 -0.36175 -0.34087 -0.32984 Alpha occ. eigenvalues -- -0.28425 -0.26635 -0.25642 -0.24168 -0.23015 Alpha virt. eigenvalues -- -0.00644 0.01971 0.09467 0.10980 0.11731 Alpha virt. eigenvalues -- 0.15229 0.16159 0.16685 0.18346 0.19903 Alpha virt. eigenvalues -- 0.20831 0.21328 0.21909 0.22347 0.23705 Alpha virt. eigenvalues -- 0.24371 0.26783 0.28939 0.30025 0.31973 Alpha virt. eigenvalues -- 0.34796 0.39042 0.42785 0.45026 0.55318 Alpha virt. eigenvalues -- 0.57793 0.68960 0.70004 0.71686 0.72722 Alpha virt. eigenvalues -- 0.73259 0.75376 0.76079 0.77758 0.78677 Alpha virt. eigenvalues -- 0.78995 0.82281 0.84778 0.86525 0.88337 Alpha virt. eigenvalues -- 0.89262 0.90823 0.92244 0.93668 0.94369 Alpha virt. eigenvalues -- 0.96806 0.99133 0.99814 1.02472 1.03793 Alpha virt. eigenvalues -- 1.04913 1.05636 1.07430 1.08790 1.11327 Alpha virt. eigenvalues -- 1.13129 1.15921 1.18783 1.27239 1.37368 Alpha virt. eigenvalues -- 1.40181 1.43243 1.43456 1.49348 1.50302 Alpha virt. eigenvalues -- 1.54841 1.57331 1.60233 1.63150 1.64500 Alpha virt. eigenvalues -- 1.65851 1.67672 1.75262 1.75995 1.77058 Alpha virt. eigenvalues -- 1.83043 1.85447 1.91875 1.94698 1.97882 Alpha virt. eigenvalues -- 2.01091 2.02858 2.04360 2.06125 2.08238 Alpha virt. eigenvalues -- 2.08843 2.11340 2.13495 2.16590 2.19014 Alpha virt. eigenvalues -- 2.19648 2.21801 2.22599 2.28367 2.28922 Alpha virt. eigenvalues -- 2.30650 2.34962 2.43284 2.44003 2.53965 Alpha virt. eigenvalues -- 2.54438 2.57274 2.58627 2.61833 2.62439 Alpha virt. eigenvalues -- 2.65297 2.70857 2.78745 2.79977 2.81281 Alpha virt. eigenvalues -- 2.83161 2.87102 2.89148 3.03504 3.04158 Alpha virt. eigenvalues -- 3.28298 3.39777 3.51855 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.476686 2 O -0.484573 3 O -0.516080 4 N -0.612203 5 C -0.040551 6 C -0.018315 7 C -0.448053 8 C 0.217723 9 C 0.265106 10 C -0.009429 11 C -0.148577 12 C 0.166451 13 H 0.255384 14 H 0.258664 15 H 0.276376 16 H 0.166268 17 H 0.144229 18 H 0.136213 19 H 0.175393 20 H 0.153460 21 H 0.155716 22 H 0.199645 23 H 0.183838 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.221302 2 O -0.225909 3 O -0.239704 4 N -0.612203 5 C 0.269945 6 C 0.293291 7 C 0.060769 8 C 0.217723 9 C 0.265106 10 C -0.009429 11 C -0.148577 12 C 0.350289 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 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2213.7098 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7746 Y= 3.3509 Z= -0.5750 Tot= 3.4870 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H11N1O3\MILO\23-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Pyridoxine_149073\\0 ,1\O,0,1.1763756677,2.5162316846,-0.8567583725\O,0,-3.006534298,1.6359 583445,-0.0749308436\O,0,2.4210235626,-0.8729658751,0.5494477633\N,0,- 1.0148367895,-1.894406506,-0.1188007031\C,0,1.330202876,1.706830037,0. 3138051802\C,0,-1.609725555,1.8353167251,-0.269088931\C,0,0.9135615454 ,-3.3379532549,0.2508470548\C,0,0.295476858,-1.964518086,0.1306135267\ C,0,1.0775191163,-0.8042008624,0.276541053\C,0,0.4921500825,0.46129797 03,0.156867734\C,0,-0.8879980392,0.5163713246,-0.1044068609\C,0,-1.584 3021163,-0.6884730302,-0.2305512153\H,0,1.6850953417,3.3293489095,-0.7 137011913\H,0,-3.4580833395,2.4356544904,-0.3812816964\H,0,2.690553198 ,-1.8035959423,0.5621652639\H,0,2.3785864542,1.4297344514,0.4656756796 \H,0,0.9963940973,2.2576393543,1.209881399\H,0,-1.2151520156,2.5706159 243,0.4500235566\H,0,-1.3993910484,2.2386076175,-1.2697491402\H,0,1.69 98240339,-3.5092848515,-0.49933061\H,0,1.3551742902,-3.5102966647,1.24 32407123\H,0,0.1347510133,-4.0869161493,0.0953735302\H,0,-2.652122563, -0.6724797712,-0.4205262078\\Version=IA64L-G03RevC.02\State=1-A\HF=-58 8.0034909\RMSD=3.844e-09\Dipole=0.9859776,0.9267942,0.2256966\PG=C01 [ X(C8H11N1O3)]\\@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 1 minutes 12.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:22:20 2006.