Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29864.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29865. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------------------- methyl_4_aminobutyrate_161621 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5647 -1.8872 -0.21 C 1.0588 -0.4277 -0.2241 C -0.9646 1.1225 -0.1295 C -0.4846 -0.2478 -0.2161 C -2.8661 2.3969 0.4086 N 3.0323 -1.9133 -0.2151 O -2.1854 1.3111 0.0227 O -0.1869 2.0677 -0.1896 H 1.2138 -2.4063 0.6846 H 1.2076 -2.4267 -1.0893 H 1.4694 0.0738 0.6576 H 1.4652 0.0693 -1.1096 H -0.8788 -0.7919 0.6471 H -0.9052 -0.7103 -1.1132 H -3.9328 2.202 0.2995 H -2.6635 2.6072 1.4614 H -2.6164 3.2791 -0.1859 H 3.3262 -2.888 -0.1292 H 3.3462 -1.4304 0.6301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5448 estimate D2E/DX2 ! ! R2 R(1,6) 1.4678 estimate D2E/DX2 ! ! R3 R(1,9) 1.0922 estimate D2E/DX2 ! ! R4 R(1,10) 1.0917 estimate D2E/DX2 ! ! R5 R(2,4) 1.5539 estimate D2E/DX2 ! ! R6 R(2,11) 1.0943 estimate D2E/DX2 ! ! R7 R(2,12) 1.0937 estimate D2E/DX2 ! ! R8 R(3,4) 1.4545 estimate D2E/DX2 ! ! R9 R(3,7) 1.2446 estimate D2E/DX2 ! ! R10 R(3,8) 1.2255 estimate D2E/DX2 ! ! R11 R(4,13) 1.0939 estimate D2E/DX2 ! ! R12 R(4,14) 1.0934 estimate D2E/DX2 ! ! R13 R(5,7) 1.3384 estimate D2E/DX2 ! ! R14 R(5,15) 1.0898 estimate D2E/DX2 ! ! R15 R(5,16) 1.0925 estimate D2E/DX2 ! ! R16 R(5,17) 1.0927 estimate D2E/DX2 ! ! R17 R(6,18) 1.0217 estimate D2E/DX2 ! ! R18 R(6,19) 1.0228 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.1335 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.5673 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.6367 estimate D2E/DX2 ! ! A4 A(6,1,9) 108.3982 estimate D2E/DX2 ! ! A5 A(6,1,10) 108.3894 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.6485 estimate D2E/DX2 ! ! A7 A(1,2,4) 115.7616 estimate D2E/DX2 ! ! A8 A(1,2,11) 107.6232 estimate D2E/DX2 ! ! A9 A(1,2,12) 108.3624 estimate D2E/DX2 ! ! A10 A(4,2,11) 108.39 estimate D2E/DX2 ! ! A11 A(4,2,12) 108.7006 estimate D2E/DX2 ! ! A12 A(11,2,12) 107.7372 estimate D2E/DX2 ! ! A13 A(4,3,7) 118.2766 estimate D2E/DX2 ! ! A14 A(4,3,8) 120.9494 estimate D2E/DX2 ! ! A15 A(7,3,8) 120.769 estimate D2E/DX2 ! ! A16 A(2,4,3) 115.9229 estimate D2E/DX2 ! ! A17 A(2,4,13) 107.7232 estimate D2E/DX2 ! ! A18 A(2,4,14) 109.2004 estimate D2E/DX2 ! ! A19 A(3,4,13) 107.6198 estimate D2E/DX2 ! ! A20 A(3,4,14) 108.6869 estimate D2E/DX2 ! ! A21 A(13,4,14) 107.3626 estimate D2E/DX2 ! ! A22 A(7,5,15) 108.8964 estimate D2E/DX2 ! ! A23 A(7,5,16) 109.8581 estimate D2E/DX2 ! ! A24 A(7,5,17) 112.4508 estimate D2E/DX2 ! ! A25 A(15,5,16) 108.2033 estimate D2E/DX2 ! ! A26 A(15,5,17) 108.2749 estimate D2E/DX2 ! ! A27 A(16,5,17) 109.0554 estimate D2E/DX2 ! ! A28 A(1,6,18) 107.7156 estimate D2E/DX2 ! ! A29 A(1,6,19) 107.1929 estimate D2E/DX2 ! ! A30 A(18,6,19) 107.018 estimate D2E/DX2 ! ! A31 A(3,7,5) 131.0763 estimate D2E/DX2 ! ! D1 D(6,1,2,4) -179.8238 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -58.4345 estimate D2E/DX2 ! ! D3 D(6,1,2,12) 57.8125 estimate D2E/DX2 ! ! D4 D(9,1,2,4) -60.048 estimate D2E/DX2 ! ! D5 D(9,1,2,11) 61.3414 estimate D2E/DX2 ! ! D6 D(9,1,2,12) 177.5884 estimate D2E/DX2 ! ! D7 D(10,1,2,4) 60.3671 estimate D2E/DX2 ! ! D8 D(10,1,2,11) -178.2436 estimate D2E/DX2 ! ! D9 D(10,1,2,12) -61.9966 estimate D2E/DX2 ! ! D10 D(2,1,6,18) 175.5024 estimate D2E/DX2 ! ! D11 D(2,1,6,19) 60.6392 estimate D2E/DX2 ! ! D12 D(9,1,6,18) 54.42 estimate D2E/DX2 ! ! D13 D(9,1,6,19) -60.4432 estimate D2E/DX2 ! ! D14 D(10,1,6,18) -63.3356 estimate D2E/DX2 ! ! D15 D(10,1,6,19) -178.1988 estimate D2E/DX2 ! ! D16 D(1,2,4,3) 175.6248 estimate D2E/DX2 ! ! D17 D(1,2,4,13) 55.0493 estimate D2E/DX2 ! ! D18 D(1,2,4,14) -61.2484 estimate D2E/DX2 ! ! D19 D(11,2,4,3) 54.6474 estimate D2E/DX2 ! ! D20 D(11,2,4,13) -65.9282 estimate D2E/DX2 ! ! D21 D(11,2,4,14) 177.7742 estimate D2E/DX2 ! ! D22 D(12,2,4,3) -62.1911 estimate D2E/DX2 ! ! D23 D(12,2,4,13) 177.2334 estimate D2E/DX2 ! ! D24 D(12,2,4,14) 60.9358 estimate D2E/DX2 ! ! D25 D(7,3,4,2) -172.5239 estimate D2E/DX2 ! ! D26 D(7,3,4,13) -51.8927 estimate D2E/DX2 ! ! D27 D(7,3,4,14) 64.0806 estimate D2E/DX2 ! ! D28 D(8,3,4,2) 6.6718 estimate D2E/DX2 ! ! D29 D(8,3,4,13) 127.303 estimate D2E/DX2 ! ! D30 D(8,3,4,14) -116.7237 estimate D2E/DX2 ! ! D31 D(4,3,7,5) 163.9651 estimate D2E/DX2 ! ! D32 D(8,3,7,5) -15.2321 estimate D2E/DX2 ! ! D33 D(15,5,7,3) 173.0072 estimate D2E/DX2 ! ! D34 D(16,5,7,3) -68.6536 estimate D2E/DX2 ! ! D35 D(17,5,7,3) 53.0031 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 94 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544757 0.000000 3 C 3.932192 2.550729 0.000000 4 C 2.624367 1.553870 1.454518 0.000000 5 C 6.194204 4.876834 2.351457 3.613341 0.000000 6 N 1.467841 2.470180 5.019823 3.891334 7.331981 7 O 4.934220 3.689061 1.244623 2.319464 1.338370 8 O 4.325477 2.789262 1.225493 2.334709 2.764838 9 H 1.092202 2.182801 4.226182 2.890492 6.308129 10 H 1.091673 2.183280 4.270420 2.893722 6.488902 11 H 2.146470 1.094299 2.764716 2.164462 4.924973 12 H 2.155707 1.093746 2.823784 2.168090 5.146145 13 H 2.811582 2.155441 2.067703 1.093871 3.764929 14 H 2.881192 2.174318 2.080949 1.093435 3.976895 15 H 6.870491 5.666176 3.187408 4.261156 1.089834 16 H 6.393034 5.089896 2.760717 3.963917 1.092548 17 H 6.646265 5.220050 2.717084 4.121226 1.092729 18 H 2.027563 3.347116 5.873251 4.636853 8.158675 19 H 2.021924 2.639557 5.067276 4.097515 7.299997 6 7 8 9 10 6 N 0.000000 7 O 6.138216 0.000000 8 O 5.119791 2.147444 0.000000 9 H 2.087930 5.080525 4.768948 0.000000 10 H 2.087423 5.169153 4.791004 1.774028 0.000000 11 H 2.674477 3.910444 2.727034 2.493383 3.061486 12 H 2.680790 4.018837 2.751261 3.067727 2.509340 13 H 4.159042 2.553368 3.058775 2.643231 3.168710 14 H 4.213988 2.648630 3.014345 3.255559 2.722228 15 H 8.106363 1.980840 3.780082 6.918976 7.055306 16 H 7.462420 1.994571 3.024964 6.385300 6.843364 17 H 7.672658 2.025413 2.714770 6.910280 6.927861 18 H 1.021663 6.930602 6.074906 2.314420 2.371298 19 H 1.022785 6.203495 5.038989 2.345737 2.919342 11 12 13 14 15 11 H 0.000000 12 H 1.767211 0.000000 13 H 2.502717 3.053194 0.000000 14 H 3.064192 2.495313 1.762388 0.000000 15 H 5.817322 5.972636 4.290825 4.432107 0.000000 16 H 4.913764 5.486086 3.924553 4.552581 1.767858 17 H 5.261103 5.274040 4.504019 4.438852 1.768804 18 H 3.583158 3.629067 4.762174 4.859566 8.876089 19 H 2.405359 2.968807 4.273008 4.651026 8.141712 16 17 18 19 16 H 0.000000 17 H 1.779681 0.000000 18 H 8.282737 8.564510 0.000000 19 H 7.287645 7.641848 1.643634 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.668726 -0.570685 -0.001900 2 6 0 1.345224 0.223061 -0.069585 3 6 0 -1.202208 0.108623 -0.130516 4 6 0 0.050186 -0.630195 -0.166245 5 6 0 -3.505706 -0.153031 0.262910 6 7 0 3.806854 0.351638 0.090516 7 8 0 -2.265001 -0.535484 -0.062073 8 8 0 -1.211971 1.333888 -0.152038 9 1 0 2.680984 -1.222243 0.874586 10 1 0 2.795014 -1.185085 -0.895383 11 1 0 1.284079 0.842619 0.830359 12 1 0 1.389020 0.893027 -0.933013 13 1 0 0.047304 -1.327697 0.676391 14 1 0 0.079548 -1.225804 -1.082754 15 1 0 -4.188779 -0.983634 0.086141 16 1 0 -3.548796 0.104445 1.323811 17 1 0 -3.846476 0.702113 -0.325869 18 1 0 4.652599 -0.209118 0.209117 19 1 0 3.685970 0.896036 0.947899 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8912441 0.7330786 0.6882166 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 383.3655785769 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.324994325 A.U. after 14 cycles Convg = 0.6668D-08 -V/T = 2.0079 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19505 -19.10643 -14.30740 -10.30224 -10.24693 Alpha occ. eigenvalues -- -10.20415 -10.19367 -10.18070 -1.14971 -0.99900 Alpha occ. eigenvalues -- -0.87683 -0.80409 -0.76005 -0.68018 -0.59746 Alpha occ. eigenvalues -- -0.57609 -0.51712 -0.51192 -0.48544 -0.47533 Alpha occ. eigenvalues -- -0.46451 -0.43568 -0.41898 -0.40216 -0.37358 Alpha occ. eigenvalues -- -0.35768 -0.34234 -0.33745 -0.32522 -0.28961 Alpha occ. eigenvalues -- -0.25027 -0.22873 Alpha virt. eigenvalues -- 0.02518 0.08003 0.09868 0.11502 0.13195 Alpha virt. eigenvalues -- 0.14745 0.15168 0.15906 0.16600 0.17200 Alpha virt. eigenvalues -- 0.18462 0.19699 0.21330 0.22634 0.23484 Alpha virt. eigenvalues -- 0.24707 0.32387 0.36147 0.41455 0.50229 Alpha virt. eigenvalues -- 0.51259 0.52613 0.54064 0.56291 0.57479 Alpha virt. eigenvalues -- 0.59489 0.62095 0.64590 0.66646 0.68144 Alpha virt. eigenvalues -- 0.68895 0.72917 0.74878 0.76340 0.79177 Alpha virt. eigenvalues -- 0.82050 0.83049 0.83824 0.84282 0.87450 Alpha virt. eigenvalues -- 0.88724 0.90210 0.90942 0.92080 0.93153 Alpha virt. eigenvalues -- 0.93329 0.94792 0.96482 0.98152 0.99088 Alpha virt. eigenvalues -- 1.03114 1.05565 1.09126 1.15363 1.16278 Alpha virt. eigenvalues -- 1.25295 1.29368 1.36409 1.38395 1.43340 Alpha virt. eigenvalues -- 1.46958 1.51690 1.56698 1.59664 1.62079 Alpha virt. eigenvalues -- 1.66393 1.72011 1.73445 1.83538 1.83928 Alpha virt. eigenvalues -- 1.85320 1.89119 1.91586 1.93513 1.95782 Alpha virt. eigenvalues -- 1.98413 1.99853 2.02711 2.06269 2.08820 Alpha virt. eigenvalues -- 2.12329 2.13765 2.17061 2.21865 2.21914 Alpha virt. eigenvalues -- 2.25677 2.32197 2.34667 2.37200 2.39193 Alpha virt. eigenvalues -- 2.42442 2.48519 2.56374 2.60371 2.61947 Alpha virt. eigenvalues -- 2.71312 2.75739 2.79996 2.93528 2.95860 Alpha virt. eigenvalues -- 3.08840 3.35336 3.78375 3.99686 4.14667 Alpha virt. eigenvalues -- 4.19085 4.29403 4.38699 4.43315 4.59231 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.141424 2 C -0.239531 3 C 0.585338 4 C -0.370963 5 C -0.229664 6 N -0.710445 7 O -0.352633 8 O -0.504642 9 H 0.110718 10 H 0.138744 11 H 0.140783 12 H 0.169537 13 H 0.158363 14 H 0.169470 15 H 0.164159 16 H 0.158652 17 H 0.169174 18 H 0.293623 19 H 0.290739 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108038 2 C 0.070789 3 C 0.585338 4 C -0.043129 5 C 0.262320 6 N -0.126082 7 O -0.352633 8 O -0.504642 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1638.5608 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8562 Y= -3.0772 Z= 1.5953 Tot= 3.5704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.104393886 RMS 0.015598307 Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00794 0.01368 0.01961 Eigenvalues --- 0.02507 0.03197 0.03747 0.03955 0.04392 Eigenvalues --- 0.04712 0.04861 0.05341 0.05467 0.08730 Eigenvalues --- 0.09108 0.10054 0.10465 0.10826 0.12502 Eigenvalues --- 0.12555 0.13241 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21960 0.22027 0.22047 Eigenvalues --- 0.24999 0.25000 0.25000 0.27325 0.28102 Eigenvalues --- 0.34321 0.34369 0.34383 0.34419 0.34499 Eigenvalues --- 0.34520 0.34559 0.34620 0.34832 0.36000 Eigenvalues --- 0.37659 0.43897 0.44074 0.57572 0.85255 Eigenvalues --- 0.929901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=4.590D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.905D-02. Angle between NR and scaled steps= 23.07 degrees. Angle between quadratic step and forces= 32.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04760968 RMS(Int)= 0.00219342 Iteration 2 RMS(Cart)= 0.00463191 RMS(Int)= 0.00011990 Iteration 3 RMS(Cart)= 0.00001546 RMS(Int)= 0.00011960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91917 -0.00941 0.00000 -0.02767 -0.02767 2.89150 R2 2.77382 0.00695 0.00000 0.01658 0.01658 2.79040 R3 2.06396 0.00853 0.00000 0.02109 0.02109 2.08505 R4 2.06296 0.00349 0.00000 0.00862 0.00862 2.07158 R5 2.93639 -0.01200 0.00000 -0.03611 -0.03611 2.90028 R6 2.06792 0.00185 0.00000 0.00461 0.00461 2.07253 R7 2.06688 0.00030 0.00000 0.00075 0.00075 2.06763 R8 2.74864 0.03811 0.00000 0.08747 0.08747 2.83611 R9 2.35200 0.10439 0.00000 0.11452 0.11452 2.46651 R10 2.31585 0.01057 0.00000 0.01069 0.01069 2.32653 R11 2.06712 0.00452 0.00000 0.01121 0.01121 2.07833 R12 2.06629 0.00439 0.00000 0.01087 0.01087 2.07717 R13 2.52915 0.06274 0.00000 0.09884 0.09884 2.62799 R14 2.05949 0.00227 0.00000 0.00558 0.00558 2.06507 R15 2.06462 0.00420 0.00000 0.01038 0.01038 2.07500 R16 2.06496 0.00333 0.00000 0.00823 0.00823 2.07319 R17 1.93066 -0.00235 0.00000 -0.00470 -0.00470 1.92597 R18 1.93278 -0.00242 0.00000 -0.00487 -0.00487 1.92791 A1 1.92219 -0.00540 0.00000 -0.01633 -0.01635 1.90585 A2 1.92976 -0.00353 0.00000 -0.01930 -0.01936 1.91041 A3 1.93097 0.00145 0.00000 -0.00531 -0.00558 1.92540 A4 1.89191 0.01027 0.00000 0.06563 0.06569 1.95760 A5 1.89175 -0.00017 0.00000 -0.00679 -0.00701 1.88475 A6 1.89627 -0.00232 0.00000 -0.01620 -0.01660 1.87968 A7 2.02042 -0.01347 0.00000 -0.04768 -0.04750 1.97292 A8 1.87838 0.00584 0.00000 0.02453 0.02451 1.90289 A9 1.89128 0.00344 0.00000 0.01078 0.01088 1.90216 A10 1.89176 0.00288 0.00000 0.00805 0.00827 1.90003 A11 1.89718 0.00530 0.00000 0.02038 0.02040 1.91758 A12 1.88037 -0.00364 0.00000 -0.01501 -0.01524 1.86513 A13 2.06432 -0.02654 0.00000 -0.08583 -0.08585 1.97847 A14 2.11097 0.01077 0.00000 0.03489 0.03487 2.14583 A15 2.10782 0.01577 0.00000 0.05108 0.05106 2.15888 A16 2.02324 -0.01234 0.00000 -0.04187 -0.04167 1.98156 A17 1.88012 0.00648 0.00000 0.03162 0.03178 1.91190 A18 1.90591 0.00372 0.00000 0.01146 0.01136 1.91726 A19 1.87832 0.00336 0.00000 0.01464 0.01501 1.89333 A20 1.89694 0.00394 0.00000 0.01075 0.01073 1.90768 A21 1.87383 -0.00491 0.00000 -0.02652 -0.02670 1.84713 A22 1.90060 -0.00440 0.00000 -0.01956 -0.01953 1.88107 A23 1.91739 0.00489 0.00000 0.02242 0.02246 1.93985 A24 1.96264 -0.00028 0.00000 -0.00192 -0.00192 1.96071 A25 1.88850 0.00094 0.00000 0.00561 0.00569 1.89420 A26 1.88975 0.00231 0.00000 0.01034 0.01032 1.90007 A27 1.90338 -0.00344 0.00000 -0.01673 -0.01672 1.88666 A28 1.87999 0.00463 0.00000 0.02159 0.02143 1.90143 A29 1.87087 0.00545 0.00000 0.02532 0.02516 1.89603 A30 1.86782 -0.00398 0.00000 -0.01712 -0.01747 1.85035 A31 2.28771 -0.03928 0.00000 -0.12711 -0.12711 2.16060 D1 -3.13852 -0.00299 0.00000 -0.02660 -0.02644 3.11823 D2 -1.01987 -0.00381 0.00000 -0.02933 -0.02940 -1.04927 D3 1.00902 -0.00322 0.00000 -0.02845 -0.02836 0.98066 D4 -1.04803 0.00406 0.00000 0.03223 0.03223 -1.01581 D5 1.07061 0.00325 0.00000 0.02950 0.02927 1.09988 D6 3.09950 0.00383 0.00000 0.03039 0.03031 3.12981 D7 1.05360 -0.00022 0.00000 -0.00425 -0.00410 1.04950 D8 -3.11094 -0.00104 0.00000 -0.00698 -0.00706 -3.11800 D9 -1.08204 -0.00045 0.00000 -0.00609 -0.00602 -1.08806 D10 3.06309 0.00050 0.00000 0.01362 0.01368 3.07678 D11 1.05835 0.00015 0.00000 0.01035 0.01021 1.06856 D12 0.94981 0.00167 0.00000 0.00601 0.00617 0.95597 D13 -1.05493 0.00131 0.00000 0.00273 0.00269 -1.05224 D14 -1.10542 -0.00113 0.00000 -0.00714 -0.00706 -1.11247 D15 -3.11016 -0.00148 0.00000 -0.01041 -0.01053 -3.12069 D16 3.06523 0.00116 0.00000 0.01114 0.01113 3.07636 D17 0.96079 0.00006 0.00000 -0.00404 -0.00381 0.95698 D18 -1.06899 0.00037 0.00000 0.00402 0.00406 -1.06493 D19 0.95378 0.00050 0.00000 0.00539 0.00528 0.95906 D20 -1.15066 -0.00061 0.00000 -0.00979 -0.00966 -1.16033 D21 3.10274 -0.00030 0.00000 -0.00173 -0.00179 3.10096 D22 -1.08544 0.00036 0.00000 0.00772 0.00756 -1.07788 D23 3.09331 -0.00074 0.00000 -0.00745 -0.00739 3.08592 D24 1.06353 -0.00044 0.00000 0.00060 0.00048 1.06401 D25 -3.01111 -0.00201 0.00000 -0.02067 -0.02063 -3.03174 D26 -0.90570 0.00079 0.00000 0.00369 0.00369 -0.90201 D27 1.11842 -0.00116 0.00000 -0.01416 -0.01415 1.10427 D28 0.11644 -0.00107 0.00000 -0.00890 -0.00889 0.10756 D29 2.22186 0.00172 0.00000 0.01546 0.01543 2.23729 D30 -2.03721 -0.00023 0.00000 -0.00239 -0.00240 -2.03962 D31 2.86173 0.00563 0.00000 0.05955 0.05959 2.92132 D32 -0.26585 0.00474 0.00000 0.04793 0.04789 -0.21796 D33 3.01955 -0.00053 0.00000 -0.00307 -0.00299 3.01656 D34 -1.19823 0.00085 0.00000 0.00519 0.00514 -1.19309 D35 0.92508 -0.00028 0.00000 -0.00162 -0.00164 0.92343 Item Value Threshold Converged? Maximum Force 0.104394 0.002500 NO RMS Force 0.015598 0.001667 NO Maximum Displacement 0.150775 0.010000 NO RMS Displacement 0.048698 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530116 0.000000 3 C 3.900165 2.539183 0.000000 4 C 2.556352 1.534762 1.500805 0.000000 5 C 6.189397 4.896367 2.378390 3.672971 0.000000 6 N 1.476617 2.451022 4.989861 3.836982 7.337864 7 O 4.897164 3.700057 1.305223 2.347192 1.390675 8 O 4.330965 2.811235 1.231147 2.403737 2.774951 9 H 1.103360 2.164127 4.168177 2.787510 6.273789 10 H 1.096233 2.169745 4.227864 2.812936 6.460228 11 H 2.153675 1.096738 2.742907 2.155635 4.944760 12 H 2.151218 1.094144 2.809238 2.166590 5.155754 13 H 2.762843 2.166653 2.123293 1.099803 3.839240 14 H 2.815158 2.170125 2.133356 1.099189 4.030516 15 H 6.887456 5.708276 3.240871 4.342664 1.092787 16 H 6.413579 5.118553 2.778467 4.039729 1.098040 17 H 6.595710 5.194937 2.701492 4.139731 1.097087 18 H 2.048472 3.337122 5.854866 4.589842 8.176849 19 H 2.045467 2.644641 5.070646 4.082554 7.350697 6 7 8 9 10 6 N 0.000000 7 O 6.124183 0.000000 8 O 5.123656 2.236575 0.000000 9 H 2.151045 4.996561 4.756199 0.000000 10 H 2.093299 5.102151 4.786472 1.776093 0.000000 11 H 2.685358 3.932634 2.732881 2.502915 3.067281 12 H 2.652152 4.042265 2.765416 3.063359 2.505552 13 H 4.132534 2.564396 3.135801 2.538698 3.102755 14 H 4.153587 2.658178 3.087370 3.152241 2.626421 15 H 8.132068 2.013992 3.809065 6.898965 7.051768 16 H 7.489956 2.059456 2.996465 6.388957 6.845832 17 H 7.630090 2.073027 2.689092 6.841023 6.845501 18 H 1.019177 6.919545 6.085449 2.404558 2.394235 19 H 1.020208 6.238555 5.069571 2.433659 2.936260 11 12 13 14 15 11 H 0.000000 12 H 1.759608 0.000000 13 H 2.527473 3.071864 0.000000 14 H 3.067512 2.508574 1.754262 0.000000 15 H 5.853022 6.008882 4.378245 4.515923 0.000000 16 H 4.937029 5.490959 4.038231 4.625656 1.778350 17 H 5.247081 5.231999 4.545591 4.443208 1.781325 18 H 3.599889 3.605381 4.742223 4.802735 8.916170 19 H 2.441416 2.951283 4.292416 4.630089 8.209340 16 17 18 19 16 H 0.000000 17 H 1.776994 0.000000 18 H 8.329862 8.530453 0.000000 19 H 7.357622 7.648924 1.628909 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644837 -0.575186 0.009356 2 6 0 1.349055 0.236208 -0.052646 3 6 0 -1.187513 0.138441 -0.113618 4 6 0 0.093843 -0.642422 -0.141793 5 6 0 -3.525012 -0.135684 0.229444 6 7 0 3.794836 0.349630 0.060483 7 8 0 -2.251699 -0.615237 -0.058095 8 8 0 -1.222492 1.368847 -0.138175 9 1 0 2.614449 -1.250183 0.881628 10 1 0 2.748871 -1.195440 -0.888524 11 1 0 1.278284 0.865879 0.842530 12 1 0 1.392451 0.911056 -0.912789 13 1 0 0.084954 -1.357189 0.694028 14 1 0 0.128414 -1.251005 -1.056478 15 1 0 -4.231697 -0.956063 0.081940 16 1 0 -3.595027 0.202008 1.271919 17 1 0 -3.812023 0.700827 -0.419766 18 1 0 4.651374 -0.192912 0.163986 19 1 0 3.718360 0.918591 0.903845 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5466302 0.7358425 0.6865829 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 380.1184120939 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.348712177 A.U. after 12 cycles Convg = 0.7875D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032800593 RMS 0.005924026 Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00794 0.01368 0.01971 Eigenvalues --- 0.02507 0.03400 0.03697 0.04113 0.04459 Eigenvalues --- 0.04634 0.04737 0.05432 0.05468 0.08322 Eigenvalues --- 0.08939 0.09725 0.10436 0.10844 0.12216 Eigenvalues --- 0.12518 0.13049 0.15634 0.16000 0.16000 Eigenvalues --- 0.16000 0.16176 0.20026 0.21928 0.22036 Eigenvalues --- 0.22444 0.25000 0.26027 0.27516 0.28360 Eigenvalues --- 0.34319 0.34383 0.34384 0.34432 0.34499 Eigenvalues --- 0.34519 0.34611 0.34685 0.34864 0.36077 Eigenvalues --- 0.38391 0.43902 0.44088 0.53374 0.76619 Eigenvalues --- 0.984051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.50292 -0.50292 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.10638900 RMS(Int)= 0.00660205 Iteration 2 RMS(Cart)= 0.01223624 RMS(Int)= 0.00020769 Iteration 3 RMS(Cart)= 0.00008809 RMS(Int)= 0.00020033 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89150 -0.00035 -0.01391 0.01083 -0.00308 2.88842 R2 2.79040 -0.00247 0.00834 -0.01753 -0.00919 2.78121 R3 2.08505 0.00167 0.01060 -0.00200 0.00861 2.09365 R4 2.07158 0.00065 0.00433 -0.00096 0.00338 2.07496 R5 2.90028 -0.00169 -0.01816 0.00743 -0.01073 2.88955 R6 2.07253 0.00054 0.00232 0.00032 0.00264 2.07517 R7 2.06763 0.00012 0.00038 0.00020 0.00058 2.06821 R8 2.83611 0.00808 0.04399 -0.00561 0.03838 2.87449 R9 2.46651 0.03280 0.05759 0.01330 0.07089 2.53741 R10 2.32653 -0.01952 0.00537 -0.03567 -0.03029 2.29624 R11 2.07833 -0.00048 0.00564 -0.00704 -0.00140 2.07692 R12 2.07717 0.00006 0.00547 -0.00451 0.00096 2.07813 R13 2.62799 0.02141 0.04971 0.01580 0.06551 2.69351 R14 2.06507 -0.00078 0.00281 -0.00581 -0.00300 2.06207 R15 2.07500 -0.00083 0.00522 -0.00820 -0.00298 2.07201 R16 2.07319 -0.00106 0.00414 -0.00822 -0.00408 2.06911 R17 1.92597 0.00009 -0.00236 0.00228 -0.00008 1.92589 R18 1.92791 -0.00028 -0.00245 0.00110 -0.00135 1.92656 A1 1.90585 0.00207 -0.00822 0.02822 0.01963 1.92548 A2 1.91041 -0.00134 -0.00973 0.00720 -0.00340 1.90700 A3 1.92540 -0.00066 -0.00281 -0.01016 -0.01308 1.91231 A4 1.95760 0.00185 0.03304 0.00218 0.03499 1.99259 A5 1.88475 -0.00137 -0.00352 -0.01404 -0.01743 1.86732 A6 1.87968 -0.00062 -0.00835 -0.01468 -0.02317 1.85650 A7 1.97292 -0.00279 -0.02389 0.00644 -0.01731 1.95562 A8 1.90289 0.00134 0.01233 0.00067 0.01302 1.91591 A9 1.90216 0.00076 0.00547 -0.00089 0.00465 1.90682 A10 1.90003 0.00074 0.00416 0.00299 0.00731 1.90734 A11 1.91758 0.00115 0.01026 -0.00196 0.00832 1.92590 A12 1.86513 -0.00112 -0.00766 -0.00807 -0.01587 1.84926 A13 1.97847 -0.00641 -0.04317 0.00209 -0.04112 1.93735 A14 2.14583 0.00780 0.01754 0.03041 0.04790 2.19374 A15 2.15888 -0.00139 0.02568 -0.03248 -0.00684 2.15204 A16 1.98156 -0.00187 -0.02096 0.00757 -0.01321 1.96836 A17 1.91190 0.00284 0.01598 0.02326 0.03916 1.95106 A18 1.91726 0.00169 0.00571 0.01198 0.01728 1.93454 A19 1.89333 -0.00055 0.00755 -0.01664 -0.00887 1.88447 A20 1.90768 -0.00081 0.00540 -0.02915 -0.02373 1.88394 A21 1.84713 -0.00129 -0.01343 0.00228 -0.01192 1.83522 A22 1.88107 -0.00396 -0.00982 -0.02595 -0.03601 1.84506 A23 1.93985 -0.00105 0.01130 -0.02229 -0.01116 1.92869 A24 1.96071 -0.00189 -0.00097 -0.01725 -0.01845 1.94226 A25 1.89420 0.00291 0.00286 0.02527 0.02796 1.92216 A26 1.90007 0.00313 0.00519 0.02433 0.02921 1.92929 A27 1.88666 0.00114 -0.00841 0.01830 0.00971 1.89637 A28 1.90143 0.00186 0.01078 0.00678 0.01744 1.91886 A29 1.89603 0.00056 0.01265 -0.00741 0.00512 1.90115 A30 1.85035 -0.00091 -0.00879 0.00290 -0.00614 1.84421 A31 2.16060 -0.02635 -0.06393 -0.09834 -0.16227 1.99833 D1 3.11823 -0.00121 -0.01330 -0.02632 -0.03953 3.07870 D2 -1.04927 -0.00116 -0.01479 -0.01778 -0.03263 -1.08190 D3 0.98066 -0.00134 -0.01426 -0.02754 -0.04176 0.93890 D4 -1.01581 0.00157 0.01621 -0.00064 0.01551 -1.00030 D5 1.09988 0.00162 0.01472 0.00790 0.02241 1.12229 D6 3.12981 0.00144 0.01524 -0.00186 0.01328 -3.14010 D7 1.04950 -0.00041 -0.00206 -0.02031 -0.02221 1.02729 D8 -3.11800 -0.00036 -0.00355 -0.01178 -0.01531 -3.13331 D9 -1.08806 -0.00054 -0.00303 -0.02153 -0.02445 -1.11251 D10 3.07678 0.00073 0.00688 0.03374 0.04100 3.11778 D11 1.06856 0.00051 0.00513 0.03068 0.03605 1.10461 D12 0.95597 -0.00023 0.00310 0.00370 0.00651 0.96248 D13 -1.05224 -0.00045 0.00135 0.00064 0.00155 -1.05069 D14 -1.11247 0.00032 -0.00355 0.02946 0.02605 -1.08643 D15 -3.12069 0.00010 -0.00530 0.02640 0.02109 -3.09959 D16 3.07636 0.00061 0.00560 0.02959 0.03522 3.11158 D17 0.95698 0.00053 -0.00192 0.02892 0.02727 0.98425 D18 -1.06493 -0.00050 0.00204 0.00601 0.00789 -1.05704 D19 0.95906 0.00022 0.00266 0.02238 0.02503 0.98408 D20 -1.16033 0.00014 -0.00486 0.02171 0.01708 -1.14325 D21 3.10096 -0.00089 -0.00090 -0.00119 -0.00231 3.09865 D22 -1.07788 0.00049 0.00380 0.03147 0.03521 -1.04267 D23 3.08592 0.00041 -0.00372 0.03080 0.02727 3.11318 D24 1.06401 -0.00062 0.00024 0.00790 0.00788 1.07189 D25 -3.03174 -0.00105 -0.01038 -0.03282 -0.04313 -3.07487 D26 -0.90201 0.00093 0.00185 -0.01007 -0.00837 -0.91039 D27 1.10427 -0.00133 -0.00712 -0.03188 -0.03906 1.06521 D28 0.10756 -0.00067 -0.00447 -0.02536 -0.02966 0.07790 D29 2.23729 0.00131 0.00776 -0.00261 0.00510 2.24238 D30 -2.03962 -0.00095 -0.00121 -0.02442 -0.02559 -2.06520 D31 2.92132 0.00487 0.02997 0.12951 0.15931 3.08063 D32 -0.21796 0.00447 0.02409 0.12189 0.14613 -0.07182 D33 3.01656 -0.00003 -0.00150 0.00541 0.00402 3.02057 D34 -1.19309 0.00046 0.00259 0.00728 0.00987 -1.18322 D35 0.92343 -0.00016 -0.00083 0.00280 0.00186 0.92529 Item Value Threshold Converged? Maximum Force 0.032801 0.002500 NO RMS Force 0.005924 0.001667 NO Maximum Displacement 0.368857 0.010000 NO RMS Displacement 0.111489 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528484 0.000000 3 C 3.897658 2.540261 0.000000 4 C 2.535563 1.529083 1.521114 0.000000 5 C 6.176903 4.865204 2.328442 3.677060 0.000000 6 N 1.471754 2.462685 5.002695 3.827366 7.327389 7 O 4.895962 3.717039 1.342738 2.362364 1.425343 8 O 4.370432 2.855055 1.215118 2.438652 2.617395 9 H 1.107914 2.163582 4.167776 2.755447 6.309488 10 H 1.098020 2.160115 4.195113 2.768488 6.391616 11 H 2.162832 1.098135 2.754147 2.157080 4.951515 12 H 2.153433 1.094452 2.795031 2.167861 5.054097 13 H 2.784275 2.189419 2.133870 1.099061 3.898634 14 H 2.802284 2.178058 2.133947 1.099698 3.979269 15 H 6.911266 5.708491 3.214359 4.377000 1.091199 16 H 6.424917 5.077935 2.682896 4.045755 1.096463 17 H 6.438282 5.041054 2.587682 4.031583 1.094927 18 H 2.056182 3.352799 5.869781 4.580404 8.180705 19 H 2.044220 2.680682 5.131609 4.109960 7.413280 6 7 8 9 10 6 N 0.000000 7 O 6.144754 0.000000 8 O 5.194219 2.251922 0.000000 9 H 2.174541 4.992171 4.794824 0.000000 10 H 2.077521 5.051547 4.796103 1.766022 0.000000 11 H 2.728830 3.977757 2.787487 2.521296 3.069062 12 H 2.655199 4.047861 2.796966 3.067118 2.507321 13 H 4.167300 2.557137 3.154583 2.545932 3.096617 14 H 4.136432 2.622293 3.105985 3.119817 2.583758 15 H 8.152029 2.016136 3.674703 6.964930 7.026039 16 H 7.499449 2.080565 2.733624 6.474059 6.808617 17 H 7.472586 2.088886 2.496548 6.745766 6.611484 18 H 1.019135 6.936271 6.155732 2.449276 2.379928 19 H 1.019492 6.320623 5.190183 2.464244 2.926542 11 12 13 14 15 11 H 0.000000 12 H 1.750558 0.000000 13 H 2.554812 3.091798 0.000000 14 H 3.077533 2.528638 1.746146 0.000000 15 H 5.877489 5.946226 4.457560 4.507084 0.000000 16 H 4.925097 5.354545 4.136043 4.589368 1.793468 17 H 5.165065 4.991679 4.507286 4.252736 1.796660 18 H 3.653054 3.606666 4.785123 4.777295 8.952333 19 H 2.516359 2.972371 4.361159 4.647079 8.294721 16 17 18 19 16 H 0.000000 17 H 1.780194 0.000000 18 H 8.373025 8.375691 0.000000 19 H 7.436511 7.586699 1.624530 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649478 -0.544508 0.011842 2 6 0 1.346007 0.253270 -0.016010 3 6 0 -1.190607 0.120460 -0.045641 4 6 0 0.117371 -0.655934 -0.059544 5 6 0 -3.507857 -0.060087 0.093622 6 7 0 3.806120 0.364444 -0.033406 7 8 0 -2.243618 -0.711485 -0.001146 8 8 0 -1.297271 1.330348 -0.081751 9 1 0 2.642205 -1.226193 0.885183 10 1 0 2.708602 -1.183584 -0.879076 11 1 0 1.287311 0.900060 0.869496 12 1 0 1.352723 0.925503 -0.879654 13 1 0 0.101921 -1.361453 0.783035 14 1 0 0.128157 -1.285331 -0.961253 15 1 0 -4.255054 -0.848954 -0.006872 16 1 0 -3.612030 0.436781 1.065477 17 1 0 -3.629934 0.687641 -0.696862 18 1 0 4.671636 -0.172015 0.008215 19 1 0 3.802384 0.946327 0.803710 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7009925 0.7352867 0.6843224 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.7329071303 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355335322 A.U. after 12 cycles Convg = 0.8994D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010103444 RMS 0.001849766 Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00792 0.01362 0.01942 Eigenvalues --- 0.02500 0.03333 0.03452 0.04140 0.04290 Eigenvalues --- 0.04515 0.04730 0.05275 0.05488 0.08197 Eigenvalues --- 0.09081 0.09748 0.10615 0.11067 0.12126 Eigenvalues --- 0.12726 0.13005 0.15692 0.16000 0.16000 Eigenvalues --- 0.16061 0.16185 0.21849 0.21878 0.22273 Eigenvalues --- 0.23402 0.25119 0.26360 0.27561 0.28373 Eigenvalues --- 0.34315 0.34379 0.34384 0.34433 0.34470 Eigenvalues --- 0.34513 0.34617 0.34701 0.34854 0.35927 Eigenvalues --- 0.38570 0.43910 0.44088 0.50067 0.73974 Eigenvalues --- 0.982841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.94986 0.13186 -0.08172 Cosine: 0.982 > 0.840 Length: 0.937 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03305739 RMS(Int)= 0.00065223 Iteration 2 RMS(Cart)= 0.00085763 RMS(Int)= 0.00002802 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88842 0.00040 -0.00211 0.00322 0.00111 2.88953 R2 2.78121 -0.00220 0.00182 -0.00840 -0.00659 2.77463 R3 2.09365 -0.00067 0.00129 -0.00242 -0.00113 2.09253 R4 2.07496 0.00023 0.00053 0.00038 0.00091 2.07587 R5 2.88955 0.00011 -0.00241 0.00194 -0.00048 2.88907 R6 2.07517 0.00008 0.00024 0.00020 0.00044 2.07562 R7 2.06821 0.00016 0.00003 0.00047 0.00050 2.06871 R8 2.87449 -0.00217 0.00522 -0.00748 -0.00226 2.87223 R9 2.53741 0.01010 0.00580 0.01156 0.01736 2.55477 R10 2.29624 -0.00413 0.00239 -0.00916 -0.00677 2.28947 R11 2.07692 -0.00065 0.00099 -0.00290 -0.00191 2.07501 R12 2.07813 -0.00050 0.00084 -0.00215 -0.00131 2.07682 R13 2.69351 0.00789 0.00479 0.01382 0.01862 2.71212 R14 2.06207 -0.00008 0.00061 -0.00109 -0.00048 2.06158 R15 2.07201 -0.00134 0.00100 -0.00494 -0.00394 2.06808 R16 2.06911 -0.00152 0.00088 -0.00542 -0.00454 2.06457 R17 1.92589 -0.00010 -0.00038 0.00016 -0.00022 1.92567 R18 1.92656 0.00060 -0.00033 0.00152 0.00119 1.92775 A1 1.92548 -0.00009 -0.00232 0.00350 0.00116 1.92664 A2 1.90700 0.00017 -0.00141 -0.00081 -0.00228 1.90472 A3 1.91231 -0.00053 0.00020 -0.00336 -0.00323 1.90909 A4 1.99259 -0.00041 0.00361 -0.00655 -0.00289 1.98969 A5 1.86732 0.00086 0.00030 0.00861 0.00891 1.87622 A6 1.85650 -0.00000 -0.00019 -0.00145 -0.00169 1.85482 A7 1.95562 0.00148 -0.00301 0.00787 0.00488 1.96050 A8 1.91591 -0.00045 0.00135 -0.00140 -0.00005 1.91587 A9 1.90682 -0.00039 0.00066 -0.00196 -0.00128 1.90553 A10 1.90734 -0.00047 0.00031 -0.00151 -0.00117 1.90617 A11 1.92590 -0.00066 0.00125 -0.00499 -0.00374 1.92216 A12 1.84926 0.00043 -0.00045 0.00162 0.00113 1.85039 A13 1.93735 -0.00018 -0.00495 0.00099 -0.00403 1.93332 A14 2.19374 -0.00124 0.00045 -0.00107 -0.00069 2.19304 A15 2.15204 0.00142 0.00452 0.00029 0.00474 2.15678 A16 1.96836 0.00126 -0.00274 0.00637 0.00366 1.97202 A17 1.95106 -0.00062 0.00063 -0.00075 -0.00011 1.95095 A18 1.93454 0.00002 0.00006 0.00306 0.00308 1.93762 A19 1.88447 -0.00034 0.00167 -0.00463 -0.00289 1.88158 A20 1.88394 -0.00085 0.00207 -0.00966 -0.00759 1.87636 A21 1.83522 0.00046 -0.00158 0.00503 0.00342 1.83864 A22 1.84506 0.00068 0.00021 0.00114 0.00137 1.84643 A23 1.92869 0.00014 0.00240 -0.00268 -0.00027 1.92842 A24 1.94226 -0.00093 0.00077 -0.00822 -0.00745 1.93482 A25 1.92216 -0.00009 -0.00094 0.00339 0.00248 1.92464 A26 1.92929 0.00007 -0.00062 0.00347 0.00285 1.93213 A27 1.89637 0.00014 -0.00185 0.00289 0.00105 1.89742 A28 1.91886 -0.00097 0.00088 -0.00436 -0.00350 1.91536 A29 1.90115 0.00100 0.00180 0.00540 0.00718 1.90832 A30 1.84421 0.00016 -0.00112 0.00354 0.00236 1.84657 A31 1.99833 0.00814 -0.00225 0.01963 0.01738 2.01571 D1 3.07870 0.00036 -0.00018 0.01872 0.01857 3.09727 D2 -1.08190 0.00043 -0.00077 0.02111 0.02034 -1.06156 D3 0.93890 0.00048 -0.00022 0.02115 0.02095 0.95985 D4 -1.00030 -0.00011 0.00186 0.01224 0.01407 -0.98622 D5 1.12229 -0.00004 0.00127 0.01463 0.01584 1.13813 D6 -3.14010 0.00000 0.00181 0.01467 0.01645 -3.12365 D7 1.02729 -0.00032 0.00078 0.00815 0.00896 1.03625 D8 -3.13331 -0.00024 0.00019 0.01054 0.01073 -3.12258 D9 -1.11251 -0.00020 0.00073 0.01058 0.01133 -1.10118 D10 3.11778 0.00023 -0.00094 0.01625 0.01534 3.13312 D11 1.10461 0.00001 -0.00097 0.01137 0.01040 1.11500 D12 0.96248 0.00038 0.00018 0.01943 0.01958 0.98206 D13 -1.05069 0.00016 0.00014 0.01455 0.01464 -1.03605 D14 -1.08643 0.00005 -0.00188 0.01928 0.01743 -1.06899 D15 -3.09959 -0.00017 -0.00192 0.01440 0.01249 -3.08711 D16 3.11158 0.00008 -0.00086 0.00456 0.00370 3.11528 D17 0.98425 0.00007 -0.00168 0.00652 0.00488 0.98913 D18 -1.05704 -0.00012 -0.00006 -0.00125 -0.00131 -1.05836 D19 0.98408 -0.00000 -0.00082 0.00216 0.00132 0.98540 D20 -1.14325 -0.00001 -0.00165 0.00411 0.00250 -1.14075 D21 3.09865 -0.00020 -0.00003 -0.00365 -0.00369 3.09495 D22 -1.04267 0.00013 -0.00115 0.00394 0.00276 -1.03991 D23 3.11318 0.00012 -0.00197 0.00589 0.00394 3.11712 D24 1.07189 -0.00007 -0.00036 -0.00187 -0.00225 1.06964 D25 -3.07487 0.00021 0.00048 -0.00235 -0.00187 -3.07675 D26 -0.91039 0.00002 0.00072 -0.00237 -0.00164 -0.91203 D27 1.06521 -0.00003 0.00080 -0.00356 -0.00279 1.06243 D28 0.07790 -0.00023 0.00076 -0.02310 -0.02233 0.05557 D29 2.24238 -0.00042 0.00101 -0.02312 -0.02210 2.22029 D30 -2.06520 -0.00047 0.00109 -0.02431 -0.02324 -2.08844 D31 3.08063 0.00171 -0.00312 0.05347 0.05032 3.13095 D32 -0.07182 0.00211 -0.00341 0.07362 0.07023 -0.00159 D33 3.02057 0.00032 -0.00045 0.01657 0.01614 3.03672 D34 -1.18322 0.00068 -0.00007 0.01986 0.01977 -1.16345 D35 0.92529 0.00033 -0.00023 0.01621 0.01597 0.94127 Item Value Threshold Converged? Maximum Force 0.010103 0.002500 NO RMS Force 0.001850 0.001667 NO Maximum Displacement 0.117579 0.010000 NO RMS Displacement 0.033135 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529072 0.000000 3 C 3.901697 2.542140 0.000000 4 C 2.540007 1.528831 1.519918 0.000000 5 C 6.207153 4.897518 2.357458 3.697690 0.000000 6 N 1.468269 2.461334 5.003389 3.828161 7.358275 7 O 4.903788 3.724346 1.351927 2.365431 1.435194 8 O 4.371633 2.855408 1.211535 2.434045 2.655072 9 H 1.107318 2.161969 4.167279 2.752529 6.339540 10 H 1.098504 2.158625 4.198806 2.775531 6.409039 11 H 2.163490 1.098368 2.756757 2.156171 5.000299 12 H 2.153202 1.094716 2.793555 2.165126 5.075340 13 H 2.791377 2.188347 2.129932 1.098049 3.923007 14 H 2.810642 2.179531 2.126728 1.099006 3.970315 15 H 6.926756 5.729372 3.239369 4.387534 1.090944 16 H 6.478801 5.122961 2.703601 4.081469 1.094379 17 H 6.457601 5.070967 2.617891 4.040088 1.092525 18 H 2.050612 3.350131 5.869118 4.579546 8.208320 19 H 2.046576 2.690016 5.139447 4.114406 7.459663 6 7 8 9 10 6 N 0.000000 7 O 6.150371 0.000000 8 O 5.193451 2.259895 0.000000 9 H 2.169009 4.992187 4.790561 0.000000 10 H 2.081472 5.059305 4.798164 1.764815 0.000000 11 H 2.719164 3.987488 2.783026 2.525795 3.068382 12 H 2.663022 4.053014 2.801378 3.065350 2.500071 13 H 4.165184 2.554566 3.141680 2.546621 3.110542 14 H 4.147187 2.614448 3.102495 3.116719 2.596209 15 H 8.169463 2.025382 3.712816 6.973776 7.032430 16 H 7.546970 2.087356 2.735510 6.539669 6.849189 17 H 7.501261 2.090433 2.570735 6.764978 6.606525 18 H 1.019021 6.939271 6.153923 2.446694 2.375384 19 H 1.020121 6.331315 5.197830 2.459497 2.932959 11 12 13 14 15 11 H 0.000000 12 H 1.751703 0.000000 13 H 2.552129 3.088979 0.000000 14 H 3.077795 2.526781 1.747075 0.000000 15 H 5.911352 5.963226 4.464494 4.493289 0.000000 16 H 4.987732 5.376590 4.189968 4.596519 1.793103 17 H 5.223983 5.011104 4.519045 4.217803 1.796243 18 H 3.648713 3.607931 4.785163 4.782955 8.964192 19 H 2.517205 2.996990 4.356763 4.659865 8.323963 16 17 18 19 16 H 0.000000 17 H 1.777220 0.000000 18 H 8.424560 8.395753 0.000000 19 H 7.499896 7.641865 1.626396 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655529 -0.547156 0.001292 2 6 0 1.352744 0.252988 -0.022805 3 6 0 -1.186484 0.131791 -0.033457 4 6 0 0.117975 -0.648193 -0.046142 5 6 0 -3.533237 -0.073120 0.058041 6 7 0 3.811839 0.356851 -0.037823 7 8 0 -2.245610 -0.706240 0.027054 8 8 0 -1.287891 1.338726 -0.062450 9 1 0 2.646411 -1.229294 0.873506 10 1 0 2.706594 -1.187530 -0.889789 11 1 0 1.304066 0.910201 0.855895 12 1 0 1.353005 0.914404 -0.895119 13 1 0 0.103158 -1.341164 0.805494 14 1 0 0.112775 -1.286590 -0.940701 15 1 0 -4.263151 -0.881511 -0.004309 16 1 0 -3.663633 0.484439 0.990667 17 1 0 -3.647943 0.616443 -0.781574 18 1 0 4.674000 -0.185809 -0.013249 19 1 0 3.820685 0.930703 0.805541 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7096278 0.7313999 0.6807545 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0160820506 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355829146 A.U. after 12 cycles Convg = 0.3230D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001450361 RMS 0.000323555 Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00774 0.01322 0.02005 Eigenvalues --- 0.02410 0.03154 0.03431 0.04141 0.04297 Eigenvalues --- 0.04481 0.04727 0.05266 0.05504 0.08241 Eigenvalues --- 0.09080 0.09868 0.10687 0.11060 0.12157 Eigenvalues --- 0.12733 0.13021 0.15577 0.15999 0.16000 Eigenvalues --- 0.16112 0.16196 0.21853 0.21886 0.22189 Eigenvalues --- 0.23704 0.25018 0.26698 0.27628 0.28398 Eigenvalues --- 0.34324 0.34377 0.34385 0.34433 0.34484 Eigenvalues --- 0.34561 0.34642 0.34833 0.34914 0.35903 Eigenvalues --- 0.38324 0.43927 0.44088 0.51664 0.73661 Eigenvalues --- 0.985521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.11172 -0.06867 -0.05211 0.00906 Cosine: 0.989 > 0.500 Length: 0.981 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02274933 RMS(Int)= 0.00018581 Iteration 2 RMS(Cart)= 0.00046294 RMS(Int)= 0.00003345 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88953 0.00022 0.00024 0.00063 0.00087 2.89040 R2 2.77463 -0.00074 -0.00128 -0.00194 -0.00322 2.77140 R3 2.09253 -0.00012 0.00005 -0.00036 -0.00031 2.09222 R4 2.07587 -0.00012 0.00017 -0.00033 -0.00016 2.07571 R5 2.88907 -0.00001 -0.00019 -0.00021 -0.00040 2.88867 R6 2.07562 -0.00010 0.00012 -0.00032 -0.00020 2.07542 R7 2.06871 0.00009 0.00007 0.00031 0.00038 2.06909 R8 2.87223 -0.00145 0.00061 -0.00422 -0.00361 2.86861 R9 2.55477 0.00140 0.00395 0.00177 0.00573 2.56050 R10 2.28947 0.00025 -0.00216 0.00111 -0.00105 2.28842 R11 2.07501 -0.00001 -0.00038 0.00010 -0.00027 2.07474 R12 2.07682 -0.00005 -0.00020 -0.00007 -0.00027 2.07655 R13 2.71212 0.00057 0.00400 0.00101 0.00502 2.71714 R14 2.06158 -0.00024 -0.00023 -0.00062 -0.00085 2.06073 R15 2.06808 -0.00019 -0.00066 -0.00048 -0.00114 2.06694 R16 2.06457 0.00028 -0.00076 0.00100 0.00024 2.06482 R17 1.92567 -0.00009 0.00002 -0.00029 -0.00027 1.92540 R18 1.92775 -0.00019 0.00012 -0.00048 -0.00036 1.92739 A1 1.92664 -0.00018 0.00112 -0.00193 -0.00082 1.92582 A2 1.90472 0.00009 -0.00023 0.00029 0.00004 1.90477 A3 1.90909 -0.00001 -0.00087 -0.00015 -0.00102 1.90806 A4 1.98969 0.00002 0.00059 -0.00044 0.00014 1.98984 A5 1.87622 0.00008 0.00031 0.00090 0.00122 1.87745 A6 1.85482 0.00002 -0.00104 0.00147 0.00044 1.85525 A7 1.96050 0.00040 0.00023 0.00183 0.00206 1.96256 A8 1.91587 -0.00017 0.00033 -0.00148 -0.00115 1.91472 A9 1.90553 -0.00012 -0.00004 -0.00033 -0.00038 1.90515 A10 1.90617 -0.00013 0.00011 -0.00109 -0.00098 1.90519 A11 1.92216 -0.00013 -0.00024 -0.00041 -0.00066 1.92150 A12 1.85039 0.00013 -0.00042 0.00145 0.00103 1.85143 A13 1.93332 -0.00002 -0.00144 -0.00003 -0.00164 1.93168 A14 2.19304 0.00071 0.00167 0.00234 0.00384 2.19688 A15 2.15678 -0.00069 -0.00023 -0.00202 -0.00241 2.15438 A16 1.97202 0.00011 0.00022 0.00050 0.00072 1.97273 A17 1.95095 -0.00026 0.00139 -0.00421 -0.00283 1.94812 A18 1.93762 -0.00012 0.00098 -0.00055 0.00042 1.93804 A19 1.88158 0.00003 -0.00084 -0.00007 -0.00093 1.88066 A20 1.87636 0.00015 -0.00197 0.00375 0.00178 1.87814 A21 1.83864 0.00010 0.00011 0.00089 0.00097 1.83961 A22 1.84643 -0.00041 -0.00122 -0.00229 -0.00353 1.84290 A23 1.92842 0.00007 -0.00071 0.00138 0.00066 1.92908 A24 1.93482 -0.00023 -0.00161 -0.00132 -0.00295 1.93187 A25 1.92464 0.00022 0.00143 0.00105 0.00247 1.92711 A26 1.93213 0.00008 0.00148 -0.00067 0.00079 1.93292 A27 1.89742 0.00025 0.00069 0.00176 0.00243 1.89985 A28 1.91536 0.00002 0.00017 0.00038 0.00055 1.91591 A29 1.90832 -0.00007 0.00079 0.00035 0.00115 1.90947 A30 1.84657 0.00012 0.00016 0.00195 0.00210 1.84867 A31 2.01571 -0.00023 -0.00389 0.00217 -0.00172 2.01399 D1 3.09727 0.00001 0.00061 0.00039 0.00100 3.09828 D2 -1.06156 -0.00000 0.00113 -0.00080 0.00034 -1.06122 D3 0.95985 -0.00001 0.00080 -0.00008 0.00072 0.96057 D4 -0.98622 -0.00003 0.00195 -0.00130 0.00064 -0.98558 D5 1.13813 -0.00004 0.00247 -0.00249 -0.00002 1.13811 D6 -3.12365 -0.00005 0.00213 -0.00177 0.00036 -3.12329 D7 1.03625 0.00004 0.00008 0.00054 0.00062 1.03687 D8 -3.12258 0.00002 0.00060 -0.00065 -0.00005 -3.12263 D9 -1.10118 0.00002 0.00027 0.00007 0.00034 -1.10084 D10 3.13312 0.00016 0.00335 0.01219 0.01556 -3.13451 D11 1.11500 0.00005 0.00262 0.00944 0.01207 1.12707 D12 0.98206 0.00017 0.00241 0.01363 0.01603 0.99809 D13 -1.03605 0.00006 0.00168 0.01087 0.01254 -1.02351 D14 -1.06899 0.00008 0.00313 0.01145 0.01459 -1.05441 D15 -3.08711 -0.00003 0.00240 0.00870 0.01110 -3.07601 D16 3.11528 -0.00011 0.00183 -0.00458 -0.00275 3.11253 D17 0.98913 -0.00004 0.00175 -0.00171 0.00005 0.98917 D18 -1.05836 0.00007 0.00016 0.00022 0.00036 -1.05799 D19 0.98540 -0.00007 0.00118 -0.00316 -0.00198 0.98342 D20 -1.14075 0.00000 0.00110 -0.00029 0.00082 -1.13993 D21 3.09495 0.00012 -0.00050 0.00164 0.00114 3.09609 D22 -1.03991 -0.00008 0.00176 -0.00405 -0.00229 -1.04220 D23 3.11712 -0.00001 0.00168 -0.00117 0.00051 3.11763 D24 1.06964 0.00010 0.00008 0.00075 0.00083 1.07047 D25 -3.07675 -0.00034 -0.00188 -0.02375 -0.02564 -3.10239 D26 -0.91203 -0.00057 -0.00058 -0.02884 -0.02944 -0.94148 D27 1.06243 -0.00037 -0.00186 -0.02603 -0.02790 1.03452 D28 0.05557 0.00028 -0.00369 0.01062 0.00695 0.06252 D29 2.22029 0.00005 -0.00239 0.00553 0.00314 2.22343 D30 -2.08844 0.00025 -0.00368 0.00834 0.00468 -2.08376 D31 3.13095 0.00075 0.01194 0.02743 0.03932 -3.11291 D32 -0.00159 0.00014 0.01370 -0.00612 0.00763 0.00604 D33 3.03672 0.00013 0.00200 0.01001 0.01202 3.04874 D34 -1.16345 0.00020 0.00259 0.01066 0.01325 -1.15021 D35 0.94127 0.00041 0.00188 0.01292 0.01479 0.95606 Item Value Threshold Converged? Maximum Force 0.001450 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.074974 0.010000 NO RMS Displacement 0.022751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529533 0.000000 3 C 3.901696 2.540972 0.000000 4 C 2.541967 1.528618 1.518005 0.000000 5 C 6.211666 4.900894 2.360980 3.698667 0.000000 6 N 1.466562 2.459630 5.000548 3.827383 7.360027 7 O 4.905909 3.725746 1.354958 2.364908 1.437849 8 O 4.375168 2.858411 1.210979 2.434170 2.654535 9 H 1.107155 2.162284 4.166869 2.754754 6.354838 10 H 1.098417 2.158213 4.199331 2.777365 6.401880 11 H 2.162978 1.098264 2.754348 2.155186 5.017907 12 H 2.153480 1.094918 2.793425 2.164612 5.065251 13 H 2.791192 2.186031 2.127470 1.097904 3.941858 14 H 2.813094 2.179537 2.126293 1.098862 3.951819 15 H 6.927040 5.729231 3.241470 4.385321 1.090492 16 H 6.500191 5.137842 2.700997 4.091668 1.093777 17 H 6.444349 5.061700 2.623641 4.029369 1.092653 18 H 2.049375 3.348956 5.867127 4.579797 8.211094 19 H 2.045721 2.694384 5.141832 4.117373 7.476251 6 7 8 9 10 6 N 0.000000 7 O 6.150150 0.000000 8 O 5.194529 2.260668 0.000000 9 H 2.167468 4.999073 4.794070 0.000000 10 H 2.080835 5.055718 4.800804 1.764905 0.000000 11 H 2.716474 3.995507 2.786615 2.525134 3.067434 12 H 2.661595 4.048609 2.804350 3.065551 2.499224 13 H 4.162228 2.564087 3.141386 2.546980 3.111280 14 H 4.147719 2.602096 3.102023 3.118878 2.599021 15 H 8.167283 2.024696 3.712217 6.984617 7.020844 16 H 7.565345 2.089670 2.721913 6.575265 6.858429 17 H 7.485648 2.090779 2.580780 6.763060 6.577888 18 H 1.018878 6.939896 6.155427 2.450843 2.369834 19 H 1.019931 6.339857 5.206812 2.454550 2.932436 11 12 13 14 15 11 H 0.000000 12 H 1.752461 0.000000 13 H 2.548332 3.087131 0.000000 14 H 3.077126 2.526713 1.747491 0.000000 15 H 5.924924 5.950945 4.479656 4.471570 0.000000 16 H 5.017558 5.373605 4.222157 4.588063 1.793778 17 H 5.234359 4.987389 4.525790 4.182957 1.796465 18 H 3.649925 3.603109 4.786142 4.781810 8.962652 19 H 2.521089 3.004405 4.354739 4.663446 8.336007 16 17 18 19 16 H 0.000000 17 H 1.778382 0.000000 18 H 8.447806 8.377430 0.000000 19 H 7.533740 7.645691 1.627421 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657401 -0.547374 -0.001714 2 6 0 1.353742 0.252359 -0.020990 3 6 0 -1.184407 0.133595 -0.005846 4 6 0 0.117506 -0.646726 -0.027330 5 6 0 -3.536106 -0.073447 0.023719 6 7 0 3.810912 0.356667 -0.055817 7 8 0 -2.245735 -0.707615 0.037278 8 8 0 -1.289825 1.339282 -0.046800 9 1 0 2.655566 -1.223343 0.875130 10 1 0 2.700609 -1.193492 -0.888947 11 1 0 1.312921 0.915149 0.853782 12 1 0 1.346982 0.907395 -0.898331 13 1 0 0.111296 -1.331970 0.830455 14 1 0 0.103608 -1.292144 -0.916565 15 1 0 -4.261290 -0.885760 -0.034827 16 1 0 -3.687378 0.507912 0.937768 17 1 0 -3.630065 0.592160 -0.837693 18 1 0 4.673907 -0.184915 -0.049316 19 1 0 3.833126 0.928552 0.788406 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7184896 0.7309979 0.6803062 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.9472220963 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355859110 A.U. after 11 cycles Convg = 0.7634D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000805740 RMS 0.000245571 Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.91D-01 RLast= 7.66D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00231 0.00673 0.01177 0.02030 Eigenvalues --- 0.02896 0.03422 0.03978 0.04300 0.04453 Eigenvalues --- 0.04611 0.04728 0.05275 0.05502 0.08268 Eigenvalues --- 0.09070 0.09798 0.10682 0.11049 0.12170 Eigenvalues --- 0.12747 0.13076 0.15545 0.15989 0.16015 Eigenvalues --- 0.16123 0.16227 0.21730 0.21891 0.22130 Eigenvalues --- 0.23471 0.24811 0.26705 0.27631 0.28345 Eigenvalues --- 0.34285 0.34329 0.34397 0.34426 0.34486 Eigenvalues --- 0.34557 0.34641 0.34835 0.34927 0.36008 Eigenvalues --- 0.37086 0.43912 0.44086 0.53829 0.73428 Eigenvalues --- 0.986301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.57386 0.54103 -0.09017 -0.03611 0.01139 Cosine: 0.878 > 0.500 Length: 0.940 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00542544 RMS(Int)= 0.00002713 Iteration 2 RMS(Cart)= 0.00004275 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89040 0.00009 -0.00001 0.00031 0.00031 2.89071 R2 2.77140 0.00017 0.00020 -0.00053 -0.00033 2.77107 R3 2.09222 0.00002 -0.00003 0.00000 -0.00002 2.09220 R4 2.07571 -0.00006 0.00016 -0.00028 -0.00012 2.07558 R5 2.88867 0.00023 0.00026 0.00008 0.00034 2.88901 R6 2.07542 -0.00003 0.00015 -0.00023 -0.00009 2.07533 R7 2.06909 -0.00003 -0.00010 0.00012 0.00002 2.06912 R8 2.86861 -0.00070 0.00123 -0.00295 -0.00171 2.86690 R9 2.56050 -0.00048 0.00000 0.00068 0.00068 2.56118 R10 2.28842 0.00081 -0.00120 0.00157 0.00037 2.28879 R11 2.07474 0.00027 -0.00027 0.00065 0.00039 2.07513 R12 2.07655 -0.00016 -0.00013 -0.00015 -0.00028 2.07627 R13 2.71714 -0.00081 0.00050 -0.00039 0.00010 2.71724 R14 2.06073 0.00003 0.00017 -0.00029 -0.00012 2.06061 R15 2.06694 0.00003 -0.00016 0.00002 -0.00014 2.06680 R16 2.06482 0.00021 -0.00082 0.00123 0.00041 2.06523 R17 1.92540 -0.00005 0.00014 -0.00026 -0.00011 1.92529 R18 1.92739 -0.00014 0.00031 -0.00057 -0.00025 1.92714 A1 1.92582 -0.00002 0.00115 -0.00145 -0.00030 1.92552 A2 1.90477 -0.00003 -0.00014 0.00008 -0.00007 1.90470 A3 1.90806 0.00007 -0.00019 0.00024 0.00004 1.90811 A4 1.98984 0.00005 -0.00028 0.00061 0.00033 1.99017 A5 1.87745 -0.00006 0.00015 -0.00032 -0.00016 1.87729 A6 1.85525 0.00000 -0.00076 0.00093 0.00017 1.85542 A7 1.96256 -0.00000 -0.00020 0.00057 0.00036 1.96292 A8 1.91472 -0.00002 0.00053 -0.00095 -0.00042 1.91430 A9 1.90515 -0.00005 0.00000 -0.00037 -0.00036 1.90479 A10 1.90519 0.00002 0.00037 -0.00041 -0.00005 1.90515 A11 1.92150 0.00006 -0.00018 0.00042 0.00024 1.92174 A12 1.85143 -0.00000 -0.00053 0.00074 0.00022 1.85164 A13 1.93168 0.00010 0.00020 -0.00023 -0.00002 1.93166 A14 2.19688 0.00010 -0.00093 0.00192 0.00101 2.19789 A15 2.15438 -0.00018 0.00082 -0.00158 -0.00074 2.15363 A16 1.97273 0.00002 0.00026 -0.00005 0.00022 1.97295 A17 1.94812 -0.00025 0.00180 -0.00321 -0.00141 1.94671 A18 1.93804 0.00015 0.00047 -0.00019 0.00029 1.93833 A19 1.88066 0.00028 -0.00033 0.00183 0.00149 1.88214 A20 1.87814 -0.00019 -0.00234 0.00180 -0.00054 1.87760 A21 1.83961 0.00000 -0.00001 0.00003 -0.00000 1.83961 A22 1.84290 -0.00003 0.00099 -0.00178 -0.00080 1.84211 A23 1.92908 0.00010 -0.00084 0.00143 0.00058 1.92966 A24 1.93187 -0.00003 -0.00003 -0.00058 -0.00063 1.93124 A25 1.92711 -0.00000 -0.00014 0.00061 0.00046 1.92757 A26 1.93292 -0.00006 0.00060 -0.00079 -0.00020 1.93272 A27 1.89985 0.00001 -0.00049 0.00104 0.00055 1.90040 A28 1.91591 0.00015 -0.00045 0.00117 0.00073 1.91664 A29 1.90947 -0.00002 0.00018 0.00009 0.00027 1.90974 A30 1.84867 -0.00002 -0.00058 0.00113 0.00056 1.84924 A31 2.01399 -0.00035 0.00017 -0.00111 -0.00095 2.01305 D1 3.09828 -0.00002 0.00103 -0.00127 -0.00025 3.09803 D2 -1.06122 -0.00001 0.00172 -0.00208 -0.00036 -1.06158 D3 0.96057 -0.00005 0.00139 -0.00193 -0.00054 0.96003 D4 -0.98558 0.00001 0.00136 -0.00145 -0.00009 -0.98567 D5 1.13811 0.00002 0.00205 -0.00226 -0.00020 1.13791 D6 -3.12329 -0.00003 0.00172 -0.00210 -0.00038 -3.12367 D7 1.03687 0.00003 0.00026 -0.00016 0.00010 1.03697 D8 -3.12263 0.00004 0.00095 -0.00097 -0.00001 -3.12264 D9 -1.10084 -0.00000 0.00062 -0.00082 -0.00019 -1.10103 D10 -3.13451 0.00005 -0.00401 0.01038 0.00637 -3.12814 D11 1.12707 0.00000 -0.00317 0.00829 0.00512 1.13220 D12 0.99809 0.00007 -0.00449 0.01095 0.00645 1.00454 D13 -1.02351 0.00003 -0.00366 0.00886 0.00521 -1.01830 D14 -1.05441 0.00008 -0.00349 0.00964 0.00615 -1.04825 D15 -3.07601 0.00004 -0.00265 0.00756 0.00491 -3.07110 D16 3.11253 0.00011 0.00234 -0.00291 -0.00057 3.11196 D17 0.98917 -0.00008 0.00126 -0.00288 -0.00163 0.98755 D18 -1.05799 -0.00002 -0.00016 -0.00075 -0.00091 -1.05890 D19 0.98342 0.00012 0.00155 -0.00180 -0.00025 0.98318 D20 -1.13993 -0.00007 0.00047 -0.00177 -0.00130 -1.14123 D21 3.09609 -0.00001 -0.00095 0.00036 -0.00059 3.09550 D22 -1.04220 0.00008 0.00208 -0.00270 -0.00062 -1.04281 D23 3.11763 -0.00011 0.00099 -0.00267 -0.00167 3.11596 D24 1.07047 -0.00005 -0.00042 -0.00053 -0.00096 1.06951 D25 -3.10239 0.00050 0.00988 -0.00382 0.00607 -3.09632 D26 -0.94148 0.00040 0.01211 -0.00662 0.00550 -0.93598 D27 1.03452 0.00044 0.01077 -0.00483 0.00595 1.04047 D28 0.06252 -0.00052 -0.00616 -0.00901 -0.01517 0.04735 D29 2.22343 -0.00063 -0.00393 -0.01180 -0.01575 2.20768 D30 -2.08376 -0.00058 -0.00527 -0.01002 -0.01529 -2.09905 D31 -3.11291 -0.00062 -0.00771 0.00001 -0.00767 -3.12059 D32 0.00604 0.00038 0.00788 0.00510 0.01296 0.01900 D33 3.04874 0.00016 -0.00313 0.00969 0.00656 3.05530 D34 -1.15021 0.00020 -0.00319 0.01014 0.00695 -1.14326 D35 0.95606 0.00026 -0.00440 0.01201 0.00761 0.96367 Item Value Threshold Converged? Maximum Force 0.000806 0.002500 YES RMS Force 0.000246 0.001667 YES Maximum Displacement 0.024353 0.010000 NO RMS Displacement 0.005427 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529696 0.000000 3 C 3.901439 2.540553 0.000000 4 C 2.542561 1.528800 1.517099 0.000000 5 C 6.211107 4.900053 2.360623 3.697802 0.000000 6 N 1.466386 2.459361 4.999862 3.827519 7.358953 7 O 4.905844 3.725604 1.355320 2.364416 1.437902 8 O 4.375576 2.858665 1.211175 2.434126 2.653135 9 H 1.107144 2.162367 4.166442 2.755382 6.351717 10 H 1.098352 2.158341 4.199318 2.778071 6.404320 11 H 2.162781 1.098218 2.754015 2.155279 5.013740 12 H 2.153363 1.094929 2.793730 2.164955 5.068122 13 H 2.789988 2.185342 2.127941 1.098110 3.938917 14 H 2.814339 2.179790 2.124990 1.098713 3.954664 15 H 6.926989 5.728855 3.241154 4.384811 1.090430 16 H 6.492955 5.130435 2.697922 4.086757 1.093703 17 H 6.449165 5.066235 2.625496 4.031568 1.092871 18 H 2.049673 3.349018 5.866832 4.580464 8.210544 19 H 2.045652 2.696550 5.143673 4.119230 7.475472 6 7 8 9 10 6 N 0.000000 7 O 6.149756 0.000000 8 O 5.194527 2.260712 0.000000 9 H 2.167529 4.997524 4.791499 0.000000 10 H 2.080518 5.057226 4.804299 1.764955 0.000000 11 H 2.715972 3.993764 2.782041 2.524761 3.067265 12 H 2.660747 4.050750 2.809985 3.065449 2.499145 13 H 4.160901 2.562589 3.138313 2.545667 3.110126 14 H 4.148415 2.603547 3.105821 3.120315 2.600655 15 H 8.166873 2.024103 3.711436 6.980767 7.025039 16 H 7.556371 2.090071 2.710660 6.566310 6.854543 17 H 7.490991 2.090552 2.588377 6.765135 6.584697 18 H 1.018817 6.939995 6.155656 2.453673 2.367797 19 H 1.019796 6.340544 5.207516 2.453057 2.932059 11 12 13 14 15 11 H 0.000000 12 H 1.752578 0.000000 13 H 2.547874 3.086873 0.000000 14 H 3.077198 2.526904 1.747536 0.000000 15 H 5.919973 5.955509 4.475235 4.476612 0.000000 16 H 5.006343 5.369165 4.216735 4.587195 1.793955 17 H 5.236630 4.995827 4.525817 4.186974 1.796468 18 H 3.651013 3.600998 4.786298 4.782144 8.962809 19 H 2.523350 3.007035 4.354363 4.665500 8.334611 16 17 18 19 16 H 0.000000 17 H 1.778849 0.000000 18 H 8.440038 8.382496 0.000000 19 H 7.524847 7.652422 1.627611 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657450 -0.547290 0.001722 2 6 0 1.353552 0.252170 -0.024418 3 6 0 -1.184185 0.132999 -0.014715 4 6 0 0.117040 -0.646848 -0.030207 5 6 0 -3.535437 -0.072649 0.028504 6 7 0 3.810507 0.356975 -0.053532 7 8 0 -2.245630 -0.708173 0.036843 8 8 0 -1.290320 1.339120 -0.045583 9 1 0 2.653395 -1.219415 0.881494 10 1 0 2.703219 -1.197081 -0.882616 11 1 0 1.310646 0.918409 0.847573 12 1 0 1.349477 0.903545 -0.904511 13 1 0 0.110609 -1.329094 0.830226 14 1 0 0.104651 -1.295431 -0.916976 15 1 0 -4.261270 -0.885151 -0.016717 16 1 0 -3.678791 0.517431 0.938142 17 1 0 -3.635723 0.584533 -0.838919 18 1 0 4.673994 -0.183724 -0.048579 19 1 0 3.833321 0.929290 0.790222 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7168853 0.7311102 0.6804077 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.9594088235 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355889152 A.U. after 10 cycles Convg = 0.4147D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000772542 RMS 0.000148012 Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.61D-01 RLast= 3.76D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00579 0.01068 0.01996 Eigenvalues --- 0.03417 0.03581 0.03974 0.04301 0.04441 Eigenvalues --- 0.04724 0.05158 0.05281 0.05496 0.08255 Eigenvalues --- 0.09074 0.09660 0.10676 0.11056 0.12179 Eigenvalues --- 0.12743 0.13483 0.15795 0.16008 0.16092 Eigenvalues --- 0.16133 0.16324 0.21547 0.21889 0.22368 Eigenvalues --- 0.23563 0.25052 0.26884 0.27632 0.28384 Eigenvalues --- 0.34300 0.34355 0.34387 0.34446 0.34483 Eigenvalues --- 0.34550 0.34638 0.34876 0.34939 0.36184 Eigenvalues --- 0.36473 0.43923 0.44085 0.53702 0.74072 Eigenvalues --- 0.979771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.40200 -0.21924 -0.23077 0.03039 0.01789 DIIS coeff's: -0.00028 Cosine: 0.973 > 0.500 Length: 1.183 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00475769 RMS(Int)= 0.00001959 Iteration 2 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89071 0.00003 0.00028 0.00015 0.00043 2.89113 R2 2.77107 0.00023 -0.00024 0.00050 0.00025 2.77132 R3 2.09220 0.00004 -0.00016 0.00014 -0.00002 2.09218 R4 2.07558 -0.00002 -0.00018 0.00001 -0.00017 2.07541 R5 2.88901 0.00016 0.00027 0.00070 0.00097 2.88998 R6 2.07533 -0.00002 -0.00014 -0.00002 -0.00015 2.07518 R7 2.06912 -0.00003 0.00004 -0.00012 -0.00007 2.06904 R8 2.86690 -0.00032 -0.00189 -0.00082 -0.00271 2.86419 R9 2.56118 -0.00065 -0.00073 0.00030 -0.00043 2.56075 R10 2.28879 0.00048 0.00082 -0.00001 0.00081 2.28960 R11 2.07513 0.00009 0.00023 0.00020 0.00043 2.07556 R12 2.07627 -0.00000 -0.00011 -0.00008 -0.00019 2.07608 R13 2.71724 -0.00077 -0.00106 -0.00034 -0.00140 2.71584 R14 2.06061 0.00008 -0.00013 0.00030 0.00017 2.06079 R15 2.06680 0.00004 -0.00002 -0.00009 -0.00011 2.06669 R16 2.06523 0.00008 0.00050 -0.00009 0.00041 2.06564 R17 1.92529 -0.00003 -0.00009 -0.00008 -0.00016 1.92512 R18 1.92714 -0.00006 -0.00020 -0.00008 -0.00028 1.92686 A1 1.92552 0.00002 -0.00068 0.00045 -0.00022 1.92530 A2 1.90470 -0.00003 0.00014 -0.00047 -0.00032 1.90438 A3 1.90811 0.00006 0.00021 0.00044 0.00066 1.90876 A4 1.99017 0.00001 -0.00030 0.00026 -0.00004 1.99013 A5 1.87729 -0.00005 0.00004 -0.00017 -0.00013 1.87715 A6 1.85542 -0.00000 0.00063 -0.00052 0.00011 1.85553 A7 1.96292 -0.00008 0.00058 -0.00043 0.00015 1.96307 A8 1.91430 0.00005 -0.00060 0.00040 -0.00020 1.91410 A9 1.90479 -0.00004 -0.00023 -0.00064 -0.00088 1.90391 A10 1.90515 0.00001 -0.00027 0.00002 -0.00025 1.90490 A11 1.92174 0.00010 0.00001 0.00102 0.00104 1.92277 A12 1.85164 -0.00003 0.00050 -0.00036 0.00014 1.85178 A13 1.93166 0.00015 0.00059 0.00028 0.00085 1.93251 A14 2.19789 -0.00009 0.00031 -0.00045 -0.00017 2.19772 A15 2.15363 -0.00005 -0.00083 0.00017 -0.00068 2.15296 A16 1.97295 0.00000 0.00026 0.00026 0.00052 1.97347 A17 1.94671 0.00000 -0.00176 0.00026 -0.00149 1.94522 A18 1.93833 -0.00002 -0.00026 0.00031 0.00006 1.93838 A19 1.88214 -0.00002 0.00073 -0.00067 0.00005 1.88220 A20 1.87760 0.00006 0.00089 0.00027 0.00116 1.87876 A21 1.83961 -0.00002 0.00022 -0.00050 -0.00027 1.83934 A22 1.84211 0.00010 -0.00040 0.00093 0.00053 1.84264 A23 1.92966 -0.00001 0.00057 -0.00026 0.00031 1.92997 A24 1.93124 0.00011 -0.00011 0.00041 0.00031 1.93155 A25 1.92757 -0.00002 0.00003 0.00018 0.00021 1.92779 A26 1.93272 -0.00012 -0.00059 -0.00063 -0.00121 1.93151 A27 1.90040 -0.00006 0.00044 -0.00059 -0.00015 1.90026 A28 1.91664 0.00007 0.00026 0.00050 0.00077 1.91740 A29 1.90974 0.00003 -0.00011 0.00083 0.00072 1.91046 A30 1.84924 -0.00003 0.00060 -0.00013 0.00047 1.84971 A31 2.01305 -0.00015 0.00129 -0.00072 0.00057 2.01362 D1 3.09803 0.00002 -0.00012 0.00293 0.00281 3.10084 D2 -1.06158 -0.00000 -0.00049 0.00295 0.00246 -1.05912 D3 0.96003 -0.00003 -0.00036 0.00238 0.00202 0.96205 D4 -0.98567 0.00002 -0.00086 0.00324 0.00239 -0.98329 D5 1.13791 0.00000 -0.00123 0.00326 0.00203 1.13994 D6 -3.12367 -0.00002 -0.00110 0.00269 0.00159 -3.12208 D7 1.03697 0.00003 0.00011 0.00260 0.00271 1.03967 D8 -3.12264 0.00002 -0.00026 0.00262 0.00235 -3.12029 D9 -1.10103 -0.00001 -0.00013 0.00204 0.00191 -1.09912 D10 -3.12814 0.00001 0.00395 0.00538 0.00932 -3.11882 D11 1.13220 -0.00000 0.00313 0.00478 0.00791 1.14010 D12 1.00454 0.00003 0.00447 0.00546 0.00993 1.01448 D13 -1.01830 0.00002 0.00366 0.00486 0.00852 -1.00978 D14 -1.04825 0.00006 0.00384 0.00607 0.00991 -1.03834 D15 -3.07110 0.00005 0.00303 0.00547 0.00850 -3.06260 D16 3.11196 -0.00002 -0.00153 -0.00192 -0.00345 3.10851 D17 0.98755 0.00001 -0.00136 -0.00143 -0.00279 0.98476 D18 -1.05890 0.00004 -0.00037 -0.00117 -0.00154 -1.06044 D19 0.98318 -0.00002 -0.00096 -0.00216 -0.00312 0.98006 D20 -1.14123 -0.00000 -0.00080 -0.00166 -0.00246 -1.14369 D21 3.09550 0.00004 0.00019 -0.00140 -0.00121 3.09429 D22 -1.04281 -0.00005 -0.00142 -0.00232 -0.00373 -1.04655 D23 3.11596 -0.00003 -0.00125 -0.00182 -0.00307 3.11289 D24 1.06951 0.00001 -0.00026 -0.00156 -0.00182 1.06769 D25 -3.09632 -0.00008 -0.00140 -0.00811 -0.00951 -3.10583 D26 -0.93598 -0.00009 -0.00294 -0.00809 -0.01103 -0.94701 D27 1.04047 -0.00009 -0.00189 -0.00886 -0.01075 1.02972 D28 0.04735 -0.00006 -0.00324 -0.00843 -0.01167 0.03567 D29 2.20768 -0.00007 -0.00478 -0.00841 -0.01319 2.19449 D30 -2.09905 -0.00008 -0.00373 -0.00919 -0.01291 -2.11196 D31 -3.12059 -0.00018 -0.00110 -0.00224 -0.00334 -3.12393 D32 0.01900 -0.00019 0.00067 -0.00192 -0.00125 0.01775 D33 3.05530 0.00018 0.00399 0.01082 0.01481 3.07010 D34 -1.14326 0.00021 0.00409 0.01145 0.01554 -1.12772 D35 0.96367 0.00020 0.00496 0.01080 0.01577 0.97944 Item Value Threshold Converged? Maximum Force 0.000773 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.026228 0.010000 NO RMS Displacement 0.004758 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529922 0.000000 3 C 3.900976 2.540225 0.000000 4 C 2.543300 1.529313 1.515665 0.000000 5 C 6.210487 4.899414 2.360222 3.696367 0.000000 6 N 1.466521 2.459470 4.999669 3.828292 7.358419 7 O 4.906040 3.725803 1.355091 2.363714 1.437159 8 O 4.374994 2.857977 1.211602 2.433079 2.652669 9 H 1.107135 2.162324 4.163779 2.754710 6.349752 10 H 1.098262 2.158955 4.201122 2.780529 6.405321 11 H 2.162775 1.098138 2.752524 2.155487 5.013257 12 H 2.152887 1.094890 2.796370 2.166128 5.068871 13 H 2.788320 2.184901 2.126900 1.098337 3.940169 14 H 2.815794 2.180207 2.124536 1.098613 3.952108 15 H 6.927356 5.729172 3.241508 4.384467 1.090521 16 H 6.487202 5.124565 2.691311 4.080562 1.093644 17 H 6.453803 5.070870 2.631807 4.035084 1.093090 18 H 2.050253 3.349358 5.866787 4.581585 8.210275 19 H 2.046158 2.700758 5.146562 4.122183 7.478465 6 7 8 9 10 6 N 0.000000 7 O 6.150019 0.000000 8 O 5.194132 2.260465 0.000000 9 H 2.167616 4.997489 4.786755 0.000000 10 H 2.080469 5.057882 4.808157 1.764948 0.000000 11 H 2.714694 3.995686 2.775441 2.525274 3.067505 12 H 2.660870 4.050622 2.816680 3.064943 2.498364 13 H 4.158877 2.566778 3.134169 2.542272 3.110362 14 H 4.150570 2.599247 3.109345 3.120155 2.604277 15 H 8.167341 2.023934 3.711843 6.979094 7.027813 16 H 7.550052 2.089598 2.698778 6.559590 6.850690 17 H 7.496266 2.090289 2.599400 6.768203 6.590530 18 H 1.018731 6.940587 6.155350 2.457670 2.364701 19 H 1.019650 6.344532 5.209367 2.450800 2.931995 11 12 13 14 15 11 H 0.000000 12 H 1.752573 0.000000 13 H 2.547909 3.087191 0.000000 14 H 3.077296 2.527566 1.747455 0.000000 15 H 5.919711 5.957695 4.476666 4.476097 0.000000 16 H 5.000386 5.364845 4.213619 4.580760 1.794113 17 H 5.241289 5.002008 4.531238 4.188846 1.795973 18 H 3.652271 3.598759 4.786045 4.783188 8.963579 19 H 2.526767 3.013538 4.352904 4.669259 8.337439 16 17 18 19 16 H 0.000000 17 H 1.778886 0.000000 18 H 8.434998 8.386997 0.000000 19 H 7.521976 7.662194 1.627713 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657271 -0.547327 0.004639 2 6 0 1.353347 0.252227 -0.029328 3 6 0 -1.183999 0.132316 -0.013745 4 6 0 0.116102 -0.646670 -0.026402 5 6 0 -3.534984 -0.072323 0.026735 6 7 0 3.810458 0.356675 -0.055545 7 8 0 -2.246052 -0.707959 0.033704 8 8 0 -1.289926 1.338963 -0.041354 9 1 0 2.651669 -1.212526 0.889640 10 1 0 2.704850 -1.203876 -0.874485 11 1 0 1.310585 0.926553 0.836330 12 1 0 1.350653 0.895241 -0.915506 13 1 0 0.112242 -1.321958 0.839805 14 1 0 0.102659 -1.302721 -0.907518 15 1 0 -4.261860 -0.884588 -0.006640 16 1 0 -3.672916 0.527052 0.931048 17 1 0 -3.640693 0.576126 -0.846869 18 1 0 4.674137 -0.183574 -0.054299 19 1 0 3.836870 0.930184 0.787114 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7204300 0.7311495 0.6804496 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.9809733583 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355906367 A.U. after 10 cycles Convg = 0.8533D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000512778 RMS 0.000106827 Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 4.64D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00199 0.00232 0.00256 0.00920 0.01886 Eigenvalues --- 0.03120 0.03427 0.04005 0.04316 0.04458 Eigenvalues --- 0.04728 0.05241 0.05293 0.05525 0.08350 Eigenvalues --- 0.09060 0.09986 0.10732 0.11081 0.12227 Eigenvalues --- 0.12766 0.13630 0.15688 0.16043 0.16135 Eigenvalues --- 0.16155 0.16268 0.21875 0.22038 0.22237 Eigenvalues --- 0.24272 0.25503 0.27261 0.27786 0.28620 Eigenvalues --- 0.34318 0.34386 0.34422 0.34472 0.34505 Eigenvalues --- 0.34588 0.34647 0.34868 0.34945 0.36235 Eigenvalues --- 0.43686 0.44080 0.45339 0.50412 0.73609 Eigenvalues --- 1.015221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.89262 -1.83853 -0.01494 -0.06128 0.02803 DIIS coeff's: -0.00424 -0.00166 Cosine: 0.997 > 0.500 Length: 1.030 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01396970 RMS(Int)= 0.00017495 Iteration 2 RMS(Cart)= 0.00021113 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89113 -0.00006 0.00077 -0.00029 0.00048 2.89161 R2 2.77132 0.00008 0.00046 -0.00068 -0.00023 2.77109 R3 2.09218 0.00005 0.00007 0.00007 0.00014 2.09232 R4 2.07541 0.00000 -0.00032 0.00002 -0.00030 2.07511 R5 2.88998 -0.00010 0.00172 -0.00121 0.00052 2.89050 R6 2.07518 -0.00001 -0.00029 -0.00012 -0.00040 2.07478 R7 2.06904 -0.00000 -0.00013 0.00011 -0.00002 2.06902 R8 2.86419 0.00032 -0.00494 0.00123 -0.00371 2.86048 R9 2.56075 -0.00051 -0.00033 -0.00016 -0.00049 2.56026 R10 2.28960 -0.00005 0.00149 -0.00060 0.00089 2.29049 R11 2.07556 0.00001 0.00087 -0.00007 0.00080 2.07636 R12 2.07608 0.00003 -0.00033 -0.00003 -0.00036 2.07572 R13 2.71584 -0.00045 -0.00232 -0.00032 -0.00263 2.71321 R14 2.06079 0.00003 0.00029 -0.00010 0.00019 2.06097 R15 2.06669 0.00005 -0.00018 -0.00005 -0.00022 2.06646 R16 2.06564 0.00001 0.00090 -0.00018 0.00073 2.06637 R17 1.92512 0.00001 -0.00033 0.00002 -0.00031 1.92481 R18 1.92686 0.00001 -0.00060 0.00015 -0.00044 1.92641 A1 1.92530 0.00002 -0.00040 -0.00008 -0.00048 1.92482 A2 1.90438 0.00000 -0.00060 0.00064 0.00004 1.90442 A3 1.90876 0.00002 0.00119 -0.00011 0.00108 1.90985 A4 1.99013 -0.00000 0.00033 -0.00039 -0.00006 1.99006 A5 1.87715 -0.00004 -0.00053 -0.00008 -0.00060 1.87655 A6 1.85553 -0.00001 0.00011 0.00001 0.00011 1.85565 A7 1.96307 -0.00015 0.00009 -0.00057 -0.00048 1.96259 A8 1.91410 0.00006 -0.00032 0.00057 0.00025 1.91435 A9 1.90391 0.00006 -0.00162 0.00086 -0.00076 1.90315 A10 1.90490 0.00004 -0.00042 0.00013 -0.00030 1.90460 A11 1.92277 0.00004 0.00211 -0.00094 0.00117 1.92394 A12 1.85178 -0.00004 0.00017 -0.00000 0.00016 1.85194 A13 1.93251 0.00003 0.00125 0.00007 0.00131 1.93382 A14 2.19772 -0.00005 0.00024 -0.00006 0.00018 2.19790 A15 2.15296 0.00002 -0.00148 -0.00001 -0.00150 2.15146 A16 1.97347 -0.00005 0.00080 0.00009 0.00089 1.97436 A17 1.94522 0.00007 -0.00272 -0.00026 -0.00299 1.94223 A18 1.93838 0.00000 0.00019 0.00065 0.00083 1.93921 A19 1.88220 -0.00004 0.00018 -0.00070 -0.00052 1.88168 A20 1.87876 0.00006 0.00228 0.00047 0.00275 1.88151 A21 1.83934 -0.00004 -0.00067 -0.00028 -0.00096 1.83838 A22 1.84264 0.00002 0.00056 -0.00025 0.00030 1.84294 A23 1.92997 0.00003 0.00062 0.00094 0.00156 1.93153 A24 1.93155 0.00007 0.00049 -0.00032 0.00017 1.93172 A25 1.92779 -0.00001 0.00064 0.00027 0.00091 1.92870 A26 1.93151 -0.00004 -0.00214 -0.00009 -0.00223 1.92928 A27 1.90026 -0.00007 -0.00015 -0.00052 -0.00067 1.89959 A28 1.91740 -0.00003 0.00173 -0.00137 0.00036 1.91776 A29 1.91046 -0.00001 0.00133 -0.00028 0.00105 1.91151 A30 1.84971 -0.00000 0.00089 0.00003 0.00091 1.85062 A31 2.01362 -0.00030 -0.00059 -0.00035 -0.00094 2.01267 D1 3.10084 -0.00002 0.00466 -0.00284 0.00182 3.10266 D2 -1.05912 -0.00002 0.00395 -0.00266 0.00129 -1.05783 D3 0.96205 -0.00000 0.00306 -0.00186 0.00120 0.96324 D4 -0.98329 -0.00000 0.00437 -0.00294 0.00143 -0.98186 D5 1.13994 -0.00001 0.00366 -0.00276 0.00090 1.14084 D6 -3.12208 0.00001 0.00277 -0.00196 0.00080 -3.12127 D7 1.03967 0.00001 0.00481 -0.00263 0.00219 1.04186 D8 -3.12029 -0.00000 0.00411 -0.00245 0.00166 -3.11863 D9 -1.09912 0.00002 0.00321 -0.00165 0.00156 -1.09756 D10 -3.11882 -0.00001 0.01852 0.00277 0.02129 -3.09753 D11 1.14010 0.00002 0.01571 0.00367 0.01939 1.15949 D12 1.01448 -0.00003 0.01939 0.00228 0.02167 1.03615 D13 -1.00978 0.00000 0.01659 0.00317 0.01976 -0.99002 D14 -1.03834 0.00001 0.01942 0.00255 0.02197 -1.01638 D15 -3.06260 0.00004 0.01661 0.00345 0.02006 -3.04254 D16 3.10851 -0.00003 -0.00652 -0.00199 -0.00851 3.10000 D17 0.98476 0.00001 -0.00532 -0.00095 -0.00627 0.97849 D18 -1.06044 0.00002 -0.00286 -0.00084 -0.00371 -1.06414 D19 0.98006 -0.00003 -0.00587 -0.00242 -0.00830 0.97176 D20 -1.14369 0.00001 -0.00467 -0.00138 -0.00605 -1.14974 D21 3.09429 0.00001 -0.00221 -0.00127 -0.00349 3.09080 D22 -1.04655 -0.00003 -0.00703 -0.00196 -0.00898 -1.05553 D23 3.11289 0.00001 -0.00582 -0.00091 -0.00674 3.10615 D24 1.06769 0.00001 -0.00337 -0.00081 -0.00418 1.06351 D25 -3.10583 -0.00012 -0.01893 -0.01252 -0.03144 -3.13727 D26 -0.94701 -0.00010 -0.02174 -0.01330 -0.03503 -0.98204 D27 1.02972 -0.00014 -0.02131 -0.01374 -0.03505 0.99467 D28 0.03567 -0.00004 -0.02234 -0.01349 -0.03582 -0.00015 D29 2.19449 -0.00002 -0.02515 -0.01427 -0.03942 2.15508 D30 -2.11196 -0.00005 -0.02472 -0.01471 -0.03943 -2.15140 D31 -3.12393 -0.00014 -0.00527 -0.00407 -0.00934 -3.13327 D32 0.01775 -0.00022 -0.00197 -0.00313 -0.00510 0.01265 D33 3.07010 0.00016 0.02851 0.01528 0.04379 3.11389 D34 -1.12772 0.00018 0.02994 0.01595 0.04589 -1.08183 D35 0.97944 0.00015 0.03049 0.01571 0.04619 1.02563 Item Value Threshold Converged? Maximum Force 0.000513 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.087432 0.010000 NO RMS Displacement 0.013959 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530174 0.000000 3 C 3.899616 2.539566 0.000000 4 C 2.543327 1.529587 1.513703 0.000000 5 C 6.207751 4.896794 2.358109 3.693436 0.000000 6 N 1.466400 2.459170 4.998713 3.828110 7.355483 7 O 4.905747 3.725944 1.354829 2.362909 1.435767 8 O 4.374001 2.857440 1.212073 2.431801 2.649087 9 H 1.107208 2.162625 4.159067 2.754002 6.347575 10 H 1.098103 2.159853 4.203433 2.782295 6.403003 11 H 2.163017 1.097924 2.748545 2.155350 5.012145 12 H 2.152540 1.094878 2.801303 2.167208 5.066106 13 H 2.783007 2.183324 2.125117 1.098760 3.945591 14 H 2.817982 2.180898 2.124739 1.098422 3.944374 15 H 6.926767 5.728641 3.240938 4.383847 1.090619 16 H 6.470760 5.107727 2.671122 4.064034 1.093526 17 H 6.464143 5.081591 2.648253 4.045403 1.093475 18 H 2.050270 3.348913 5.865367 4.581142 8.207063 19 H 2.046602 2.710067 5.153854 4.128473 7.486390 6 7 8 9 10 6 N 0.000000 7 O 6.149600 0.000000 8 O 5.193933 2.259730 0.000000 9 H 2.167523 5.001098 4.775062 0.000000 10 H 2.079802 5.054173 4.818214 1.764955 0.000000 11 H 2.713870 4.002067 2.757782 2.526013 3.068038 12 H 2.660340 4.046126 2.835245 3.064802 2.498181 13 H 4.153653 2.580709 3.122377 2.535466 3.106237 14 H 4.152619 2.585822 3.120999 3.121950 2.608757 15 H 8.166490 2.023037 3.709912 6.977780 7.029116 16 H 7.532941 2.089391 2.662120 6.543897 6.835585 17 H 7.506687 2.089485 2.628184 6.778374 6.601078 18 H 1.018567 6.939745 6.154823 2.465051 2.356205 19 H 1.019414 6.356064 5.213522 2.444835 2.931115 11 12 13 14 15 11 H 0.000000 12 H 1.752500 0.000000 13 H 2.547853 3.086802 0.000000 14 H 3.077336 2.527892 1.747002 0.000000 15 H 5.918886 5.958296 4.482169 4.472999 0.000000 16 H 4.984417 5.348688 4.206221 4.562021 1.794665 17 H 5.252758 5.012860 4.547540 4.193604 1.794983 18 H 3.656292 3.592853 4.783429 4.781654 8.962470 19 H 2.537136 3.027061 4.350965 4.676492 8.344933 16 17 18 19 16 H 0.000000 17 H 1.778678 0.000000 18 H 8.420015 8.394895 0.000000 19 H 7.515576 7.685123 1.627955 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.656486 -0.546650 0.015371 2 6 0 1.352720 0.252415 -0.040514 3 6 0 -1.183738 0.130931 -0.008594 4 6 0 0.115252 -0.646187 -0.011817 5 6 0 -3.533027 -0.071150 0.017536 6 7 0 3.809577 0.355421 -0.068170 7 8 0 -2.246579 -0.708687 0.022590 8 8 0 -1.290360 1.338179 -0.026062 9 1 0 2.650323 -1.187896 0.917965 10 1 0 2.705467 -1.226334 -0.845710 11 1 0 1.310166 0.950368 0.805943 12 1 0 1.351001 0.870477 -0.944259 13 1 0 0.117786 -1.300310 0.871014 14 1 0 0.098726 -1.324368 -0.875719 15 1 0 -4.262149 -0.882217 0.015905 16 1 0 -3.657460 0.554034 0.906051 17 1 0 -3.651272 0.552817 -0.872615 18 1 0 4.672748 -0.185315 -0.072543 19 1 0 3.846977 0.938712 0.767041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7290745 0.7314562 0.6807237 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0662905609 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355931790 A.U. after 11 cycles Convg = 0.4194D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001179476 RMS 0.000168059 Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.31D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00151 0.00232 0.00242 0.00926 0.01904 Eigenvalues --- 0.03036 0.03430 0.03987 0.04306 0.04451 Eigenvalues --- 0.04730 0.05145 0.05331 0.05538 0.08352 Eigenvalues --- 0.09062 0.10068 0.10743 0.11100 0.12235 Eigenvalues --- 0.12788 0.13611 0.15668 0.16027 0.16149 Eigenvalues --- 0.16188 0.16291 0.21899 0.22002 0.22243 Eigenvalues --- 0.23757 0.25053 0.26845 0.27812 0.28641 Eigenvalues --- 0.34321 0.34380 0.34424 0.34466 0.34482 Eigenvalues --- 0.34579 0.34648 0.34876 0.34988 0.36288 Eigenvalues --- 0.43752 0.44070 0.46095 0.56665 0.73894 Eigenvalues --- 1.032021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.96103 -1.84428 0.33075 0.31290 0.30017 DIIS coeff's: -0.05256 -0.00635 -0.00167 Cosine: 0.949 > 0.500 Length: 1.734 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01056829 RMS(Int)= 0.00011335 Iteration 2 RMS(Cart)= 0.00012941 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89161 -0.00014 -0.00030 0.00003 -0.00027 2.89134 R2 2.77109 0.00016 0.00007 0.00047 0.00053 2.77163 R3 2.09232 0.00002 0.00027 -0.00017 0.00010 2.09242 R4 2.07511 0.00006 0.00007 -0.00001 0.00005 2.07517 R5 2.89050 -0.00018 -0.00063 0.00037 -0.00026 2.89024 R6 2.07478 0.00001 -0.00010 -0.00008 -0.00018 2.07459 R7 2.06902 0.00004 -0.00002 0.00020 0.00018 2.06920 R8 2.86048 0.00118 0.00096 0.00106 0.00201 2.86250 R9 2.56026 -0.00019 -0.00003 -0.00025 -0.00028 2.55998 R10 2.29049 -0.00057 -0.00045 0.00010 -0.00035 2.29014 R11 2.07636 -0.00007 0.00013 0.00020 0.00033 2.07669 R12 2.07572 0.00004 -0.00001 -0.00019 -0.00021 2.07551 R13 2.71321 0.00027 -0.00073 0.00021 -0.00052 2.71269 R14 2.06097 -0.00000 0.00025 -0.00025 0.00000 2.06097 R15 2.06646 0.00003 -0.00001 -0.00006 -0.00008 2.06639 R16 2.06637 -0.00008 -0.00025 0.00052 0.00027 2.06664 R17 1.92481 0.00009 -0.00005 0.00020 0.00016 1.92497 R18 1.92641 0.00013 0.00010 0.00001 0.00010 1.92652 A1 1.92482 0.00014 0.00030 0.00074 0.00103 1.92585 A2 1.90442 -0.00004 0.00014 -0.00059 -0.00046 1.90396 A3 1.90985 -0.00006 0.00037 -0.00043 -0.00007 1.90978 A4 1.99006 -0.00003 -0.00003 0.00002 -0.00001 1.99005 A5 1.87655 -0.00001 -0.00028 0.00013 -0.00014 1.87641 A6 1.85565 0.00001 -0.00050 0.00009 -0.00041 1.85523 A7 1.96259 -0.00007 -0.00121 0.00101 -0.00020 1.96239 A8 1.91435 0.00004 0.00106 -0.00044 0.00062 1.91497 A9 1.90315 0.00006 0.00031 -0.00053 -0.00021 1.90294 A10 1.90460 0.00002 0.00019 -0.00018 0.00001 1.90462 A11 1.92394 -0.00002 0.00011 -0.00007 0.00004 1.92398 A12 1.85194 -0.00003 -0.00042 0.00016 -0.00026 1.85169 A13 1.93382 -0.00015 0.00019 -0.00044 -0.00022 1.93359 A14 2.19790 -0.00012 -0.00075 0.00056 -0.00016 2.19774 A15 2.15146 0.00027 0.00047 -0.00012 0.00038 2.15184 A16 1.97436 -0.00008 0.00015 -0.00024 -0.00009 1.97427 A17 1.94223 0.00019 0.00026 -0.00018 0.00008 1.94231 A18 1.93921 0.00003 0.00083 0.00052 0.00135 1.94056 A19 1.88168 -0.00013 -0.00137 -0.00064 -0.00201 1.87968 A20 1.88151 0.00003 0.00086 0.00005 0.00091 1.88242 A21 1.83838 -0.00004 -0.00084 0.00053 -0.00032 1.83806 A22 1.84294 0.00003 0.00086 -0.00071 0.00015 1.84309 A23 1.93153 -0.00002 0.00068 -0.00015 0.00052 1.93205 A24 1.93172 0.00001 0.00034 -0.00053 -0.00020 1.93152 A25 1.92870 -0.00001 0.00023 0.00042 0.00065 1.92934 A26 1.92928 0.00005 -0.00073 0.00019 -0.00054 1.92874 A27 1.89959 -0.00005 -0.00129 0.00074 -0.00055 1.89904 A28 1.91776 -0.00004 -0.00090 0.00086 -0.00004 1.91772 A29 1.91151 -0.00003 0.00047 -0.00055 -0.00008 1.91143 A30 1.85062 -0.00002 -0.00029 -0.00016 -0.00044 1.85018 A31 2.01267 0.00003 -0.00094 0.00026 -0.00068 2.01199 D1 3.10266 -0.00002 -0.00007 -0.00018 -0.00025 3.10241 D2 -1.05783 -0.00001 0.00011 -0.00004 0.00007 -1.05776 D3 0.96324 0.00002 0.00038 -0.00039 -0.00001 0.96323 D4 -0.98186 0.00001 0.00019 -0.00006 0.00013 -0.98173 D5 1.14084 0.00002 0.00038 0.00008 0.00045 1.14129 D6 -3.12127 0.00004 0.00064 -0.00027 0.00037 -3.12091 D7 1.04186 -0.00004 -0.00013 -0.00053 -0.00066 1.04120 D8 -3.11863 -0.00003 0.00005 -0.00039 -0.00033 -3.11897 D9 -1.09756 -0.00001 0.00032 -0.00074 -0.00042 -1.09797 D10 -3.09753 -0.00007 0.00627 -0.00365 0.00262 -3.09490 D11 1.15949 -0.00001 0.00686 -0.00364 0.00323 1.16272 D12 1.03615 -0.00010 0.00589 -0.00345 0.00244 1.03858 D13 -0.99002 -0.00003 0.00648 -0.00344 0.00304 -0.98698 D14 -1.01638 -0.00008 0.00672 -0.00367 0.00305 -1.01333 D15 -3.04254 -0.00001 0.00731 -0.00366 0.00365 -3.03889 D16 3.10000 -0.00003 -0.00364 -0.00171 -0.00535 3.09465 D17 0.97849 0.00006 -0.00216 -0.00056 -0.00272 0.97577 D18 -1.06414 -0.00003 -0.00180 -0.00144 -0.00323 -1.06738 D19 0.97176 -0.00005 -0.00432 -0.00170 -0.00601 0.96575 D20 -1.14974 0.00004 -0.00284 -0.00055 -0.00339 -1.15313 D21 3.09080 -0.00005 -0.00248 -0.00142 -0.00390 3.08690 D22 -1.05553 -0.00001 -0.00399 -0.00175 -0.00573 -1.06126 D23 3.10615 0.00007 -0.00251 -0.00060 -0.00311 3.10304 D24 1.06351 -0.00001 -0.00215 -0.00147 -0.00362 1.05989 D25 -3.13727 -0.00019 -0.01952 -0.00871 -0.02823 3.11769 D26 -0.98204 -0.00010 -0.02007 -0.00957 -0.02964 -1.01168 D27 0.99467 -0.00019 -0.02130 -0.00924 -0.03054 0.96413 D28 -0.00015 -0.00001 -0.01900 -0.00927 -0.02828 -0.02843 D29 2.15508 0.00008 -0.01956 -0.01014 -0.02969 2.12539 D30 -2.15140 -0.00002 -0.02078 -0.00981 -0.03059 -2.18199 D31 -3.13327 -0.00006 -0.00679 -0.00175 -0.00854 3.14137 D32 0.01265 -0.00023 -0.00728 -0.00121 -0.00849 0.00416 D33 3.11389 0.00009 0.02351 0.00670 0.03021 -3.13908 D34 -1.08183 0.00008 0.02465 0.00670 0.03135 -1.05048 D35 1.02563 0.00002 0.02370 0.00718 0.03087 1.05650 Item Value Threshold Converged? Maximum Force 0.001179 0.002500 YES RMS Force 0.000168 0.001667 YES Maximum Displacement 0.069733 0.010000 NO RMS Displacement 0.010565 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530031 0.000000 3 C 3.900101 2.540260 0.000000 4 C 2.542924 1.529449 1.514770 0.000000 5 C 6.207582 4.896510 2.357244 3.693663 0.000000 6 N 1.466682 2.460166 5.000391 3.828621 7.356179 7 O 4.906228 3.726120 1.354682 2.363511 1.435492 8 O 4.373973 2.858241 1.211890 2.432523 2.648254 9 H 1.107259 2.162199 4.157469 2.753116 6.348937 10 H 1.098131 2.159701 4.205207 2.781521 6.400711 11 H 2.163275 1.097827 2.746353 2.155168 5.013689 12 H 2.152328 1.094974 2.804387 2.167185 5.063392 13 H 2.781541 2.183391 2.124677 1.098935 3.950723 14 H 2.820126 2.181662 2.126266 1.098313 3.938779 15 H 6.927148 5.728807 3.240521 4.384536 1.090620 16 H 6.461678 5.098946 2.657662 4.054270 1.093485 17 H 6.472420 5.089452 2.659738 4.055432 1.093618 18 H 2.050554 3.349637 5.866651 4.581126 8.207317 19 H 2.046837 2.712750 5.156270 4.130395 7.490653 6 7 8 9 10 6 N 0.000000 7 O 6.150656 0.000000 8 O 5.195903 2.259671 0.000000 9 H 2.167804 5.006214 4.766906 0.000000 10 H 2.079961 5.049392 4.825378 1.764747 0.000000 11 H 2.715478 4.007931 2.745392 2.526169 3.068161 12 H 2.661343 4.039979 2.849186 3.064474 2.498037 13 H 4.153305 2.592388 3.113527 2.533231 3.103524 14 H 4.154953 2.574242 3.130496 3.124157 2.610742 15 H 8.167581 2.022914 3.709360 6.979713 7.027365 16 H 7.525839 2.089486 2.640475 6.535056 6.824978 17 H 7.514909 2.089217 2.647549 6.787601 6.608669 18 H 1.018650 6.940272 6.156519 2.466160 2.355255 19 H 1.019469 6.362623 5.211446 2.444065 2.931155 11 12 13 14 15 11 H 0.000000 12 H 1.752330 0.000000 13 H 2.549141 3.086959 0.000000 14 H 3.077656 2.527621 1.746845 0.000000 15 H 5.920693 5.956115 4.487362 4.468251 0.000000 16 H 4.977320 5.339658 4.199986 4.548306 1.795035 17 H 5.260117 5.018498 4.560711 4.199450 1.794765 18 H 3.658407 3.593108 4.782504 4.783368 8.963072 19 H 2.540966 3.030455 4.351954 4.679828 8.349311 16 17 18 19 16 H 0.000000 17 H 1.778410 0.000000 18 H 8.412530 8.402787 0.000000 19 H 7.511935 7.695908 1.627793 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.656472 -0.545645 0.023784 2 6 0 1.352613 0.251726 -0.047968 3 6 0 -1.184379 0.131069 -0.002896 4 6 0 0.115639 -0.646399 0.001850 5 6 0 -3.532918 -0.070969 0.009129 6 7 0 3.810449 0.353519 -0.081074 7 8 0 -2.247022 -0.709012 0.011883 8 8 0 -1.290841 1.338229 -0.013305 9 1 0 2.650993 -1.166973 0.940268 10 1 0 2.704176 -1.244436 -0.821975 11 1 0 1.310486 0.968377 0.782611 12 1 0 1.349799 0.849680 -0.965252 13 1 0 0.120791 -1.283190 0.897466 14 1 0 0.095373 -1.341573 -0.848218 15 1 0 -4.262532 -0.881444 0.024826 16 1 0 -3.649509 0.567392 0.889250 17 1 0 -3.658575 0.540339 -0.888931 18 1 0 4.673109 -0.188192 -0.077073 19 1 0 3.851089 0.952963 0.742536 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7305533 0.7312802 0.6805604 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0463624481 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355947276 A.U. after 10 cycles Convg = 0.6129D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000683207 RMS 0.000115338 Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.07D+00 RLast= 9.20D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00103 0.00233 0.00238 0.00793 0.02039 Eigenvalues --- 0.02892 0.03426 0.03967 0.04303 0.04440 Eigenvalues --- 0.04728 0.05013 0.05290 0.05536 0.08338 Eigenvalues --- 0.09075 0.09847 0.10710 0.11063 0.12228 Eigenvalues --- 0.12794 0.13435 0.15672 0.16030 0.16161 Eigenvalues --- 0.16196 0.16364 0.21843 0.21973 0.22303 Eigenvalues --- 0.23957 0.25031 0.27159 0.27860 0.28620 Eigenvalues --- 0.34323 0.34387 0.34413 0.34473 0.34478 Eigenvalues --- 0.34577 0.34648 0.34879 0.35056 0.35829 Eigenvalues --- 0.38200 0.43946 0.44089 0.55026 0.73982 Eigenvalues --- 0.995981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.22069 -1.24105 -0.80418 0.99381 -0.10202 DIIS coeff's: -0.05631 -0.02816 0.02011 -0.00288 Cosine: 0.952 > 0.500 Length: 1.167 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01365149 RMS(Int)= 0.00016737 Iteration 2 RMS(Cart)= 0.00018852 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89134 -0.00009 -0.00059 0.00011 -0.00048 2.89086 R2 2.77163 -0.00005 0.00031 -0.00023 0.00008 2.77171 R3 2.09242 0.00000 0.00000 0.00003 0.00003 2.09245 R4 2.07517 0.00004 0.00016 -0.00001 0.00014 2.07531 R5 2.89024 -0.00017 -0.00102 0.00023 -0.00079 2.88945 R6 2.07459 0.00002 -0.00014 0.00004 -0.00011 2.07448 R7 2.06920 0.00004 0.00031 0.00004 0.00035 2.06955 R8 2.86250 0.00068 0.00380 -0.00051 0.00330 2.86580 R9 2.55998 -0.00008 -0.00017 -0.00018 -0.00035 2.55963 R10 2.29014 -0.00033 -0.00063 0.00007 -0.00056 2.28958 R11 2.07669 -0.00005 0.00012 0.00010 0.00022 2.07690 R12 2.07551 -0.00001 -0.00015 -0.00028 -0.00043 2.07508 R13 2.71269 0.00047 0.00029 0.00049 0.00078 2.71347 R14 2.06097 -0.00001 -0.00016 0.00011 -0.00005 2.06093 R15 2.06639 -0.00001 -0.00006 -0.00014 -0.00020 2.06619 R16 2.06664 -0.00008 0.00011 -0.00005 0.00006 2.06670 R17 1.92497 0.00003 0.00028 -0.00013 0.00015 1.92512 R18 1.92652 0.00009 0.00032 -0.00004 0.00028 1.92680 A1 1.92585 -0.00006 0.00097 -0.00091 0.00007 1.92592 A2 1.90396 0.00003 -0.00033 0.00027 -0.00005 1.90391 A3 1.90978 -0.00000 -0.00053 0.00061 0.00008 1.90986 A4 1.99005 0.00001 -0.00036 0.00034 -0.00001 1.99004 A5 1.87641 0.00003 0.00038 -0.00040 -0.00002 1.87639 A6 1.85523 -0.00001 -0.00020 0.00014 -0.00007 1.85517 A7 1.96239 -0.00002 0.00006 -0.00009 -0.00003 1.96235 A8 1.91497 0.00003 0.00062 0.00026 0.00088 1.91585 A9 1.90294 0.00005 0.00033 -0.00019 0.00014 1.90308 A10 1.90462 -0.00001 0.00004 -0.00042 -0.00039 1.90423 A11 1.92398 -0.00004 -0.00096 0.00048 -0.00048 1.92349 A12 1.85169 -0.00001 -0.00008 -0.00003 -0.00011 1.85158 A13 1.93359 -0.00012 -0.00069 -0.00009 -0.00079 1.93280 A14 2.19774 -0.00009 -0.00036 0.00001 -0.00036 2.19739 A15 2.15184 0.00021 0.00108 0.00008 0.00115 2.15298 A16 1.97427 -0.00008 -0.00033 -0.00058 -0.00091 1.97336 A17 1.94231 0.00009 0.00037 -0.00019 0.00018 1.94249 A18 1.94056 0.00004 0.00143 0.00058 0.00202 1.94257 A19 1.87968 -0.00006 -0.00213 -0.00063 -0.00276 1.87691 A20 1.88242 0.00002 0.00049 0.00034 0.00083 1.88325 A21 1.83806 -0.00000 0.00009 0.00054 0.00064 1.83870 A22 1.84309 0.00003 -0.00006 0.00030 0.00025 1.84334 A23 1.93205 -0.00002 0.00074 -0.00064 0.00010 1.93216 A24 1.93152 -0.00002 -0.00057 0.00007 -0.00050 1.93103 A25 1.92934 -0.00001 0.00040 0.00023 0.00063 1.92998 A26 1.92874 0.00003 -0.00004 -0.00028 -0.00032 1.92842 A27 1.89904 -0.00000 -0.00049 0.00032 -0.00016 1.89887 A28 1.91772 -0.00010 -0.00080 -0.00025 -0.00105 1.91667 A29 1.91143 -0.00004 -0.00052 -0.00024 -0.00077 1.91066 A30 1.85018 0.00002 -0.00063 0.00005 -0.00057 1.84960 A31 2.01199 0.00025 0.00106 -0.00024 0.00082 2.01281 D1 3.10241 -0.00001 -0.00183 -0.00083 -0.00266 3.09975 D2 -1.05776 -0.00001 -0.00131 -0.00125 -0.00256 -1.06032 D3 0.96323 0.00002 -0.00088 -0.00124 -0.00212 0.96111 D4 -0.98173 -0.00002 -0.00183 -0.00083 -0.00267 -0.98439 D5 1.14129 -0.00002 -0.00131 -0.00125 -0.00256 1.13873 D6 -3.12091 0.00001 -0.00088 -0.00125 -0.00213 -3.12303 D7 1.04120 -0.00001 -0.00255 -0.00018 -0.00273 1.03847 D8 -3.11897 -0.00001 -0.00203 -0.00060 -0.00262 -3.12159 D9 -1.09797 0.00002 -0.00160 -0.00059 -0.00219 -1.10016 D10 -3.09490 -0.00008 -0.00329 -0.00545 -0.00875 -3.10365 D11 1.16272 -0.00002 -0.00178 -0.00524 -0.00701 1.15570 D12 1.03858 -0.00008 -0.00337 -0.00536 -0.00872 1.02986 D13 -0.98698 -0.00003 -0.00185 -0.00514 -0.00699 -0.99398 D14 -1.01333 -0.00009 -0.00315 -0.00547 -0.00862 -1.02195 D15 -3.03889 -0.00004 -0.00164 -0.00525 -0.00689 -3.04578 D16 3.09465 -0.00002 -0.00432 -0.00292 -0.00725 3.08740 D17 0.97577 0.00005 -0.00159 -0.00154 -0.00314 0.97264 D18 -1.06738 -0.00003 -0.00287 -0.00246 -0.00533 -1.07271 D19 0.96575 -0.00004 -0.00517 -0.00290 -0.00807 0.95767 D20 -1.15313 0.00003 -0.00244 -0.00152 -0.00396 -1.15709 D21 3.08690 -0.00004 -0.00372 -0.00244 -0.00616 3.08074 D22 -1.06126 -0.00001 -0.00455 -0.00289 -0.00744 -1.06871 D23 3.10304 0.00006 -0.00182 -0.00151 -0.00333 3.09971 D24 1.05989 -0.00001 -0.00310 -0.00243 -0.00553 1.05436 D25 3.11769 -0.00010 -0.02601 -0.00750 -0.03351 3.08418 D26 -1.01168 -0.00009 -0.02729 -0.00859 -0.03587 -1.04755 D27 0.96413 -0.00011 -0.02797 -0.00811 -0.03607 0.92805 D28 -0.02843 -0.00003 -0.02602 -0.00822 -0.03425 -0.06268 D29 2.12539 -0.00001 -0.02730 -0.00931 -0.03661 2.08878 D30 -2.18199 -0.00003 -0.02798 -0.00883 -0.03681 -2.21880 D31 3.14137 -0.00002 -0.00816 -0.00108 -0.00924 3.13213 D32 0.00416 -0.00009 -0.00814 -0.00038 -0.00852 -0.00436 D33 -3.13908 0.00001 0.02579 0.00236 0.02815 -3.11093 D34 -1.05048 0.00000 0.02665 0.00246 0.02911 -1.02136 D35 1.05650 -0.00003 0.02616 0.00249 0.02865 1.08515 Item Value Threshold Converged? Maximum Force 0.000683 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.085885 0.010000 NO RMS Displacement 0.013660 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529778 0.000000 3 C 3.900509 2.540599 0.000000 4 C 2.542337 1.529032 1.516514 0.000000 5 C 6.208659 4.897251 2.358056 3.695430 0.000000 6 N 1.466724 2.460050 5.000604 3.828062 7.356789 7 O 4.906400 3.725197 1.354497 2.364191 1.435904 8 O 4.373197 2.858796 1.211594 2.433645 2.650395 9 H 1.107275 2.161951 4.156721 2.753741 6.353417 10 H 1.098207 2.159593 4.207257 2.779853 6.398974 11 H 2.163652 1.097769 2.742212 2.154475 5.015838 12 H 2.152344 1.095159 2.807163 2.166607 5.060674 13 H 2.779825 2.183241 2.124215 1.099050 3.957949 14 H 2.823593 2.182566 2.128232 1.098084 3.932661 15 H 6.927535 5.728787 3.240952 4.385400 1.090595 16 H 6.455431 5.093949 2.646919 4.046808 1.093379 17 H 6.481419 5.097013 2.672177 4.067164 1.093648 18 H 2.049926 3.349255 5.866711 4.580128 8.207785 19 H 2.046454 2.708884 5.151197 4.127799 7.489583 6 7 8 9 10 6 N 0.000000 7 O 6.149818 0.000000 8 O 5.195820 2.259945 0.000000 9 H 2.167845 5.013971 4.756716 0.000000 10 H 2.080040 5.043278 4.833719 1.764776 0.000000 11 H 2.717258 4.012632 2.729006 2.525618 3.068501 12 H 2.660479 4.030841 2.865571 3.064525 2.498962 13 H 4.152799 2.606335 3.102290 2.532619 3.099109 14 H 4.156936 2.560480 3.141624 3.130347 2.613461 15 H 8.167474 2.023434 3.711036 6.984803 7.023638 16 H 7.521788 2.089838 2.624030 6.529031 6.816248 17 H 7.521158 2.089251 2.668750 6.799283 6.618048 18 H 1.018729 6.939439 6.156078 2.462424 2.357621 19 H 1.019617 6.363274 5.198208 2.445856 2.931247 11 12 13 14 15 11 H 0.000000 12 H 1.752359 0.000000 13 H 2.550133 3.086709 0.000000 14 H 3.077759 2.526515 1.747180 0.000000 15 H 5.923242 5.951652 4.494772 4.460115 0.000000 16 H 4.973965 5.335095 4.194397 4.534608 1.795320 17 H 5.265027 5.022881 4.575958 4.206951 1.794571 18 H 3.657868 3.594491 4.779374 4.787197 8.962765 19 H 2.538496 3.024010 4.351888 4.679900 8.349011 16 17 18 19 16 H 0.000000 17 H 1.778245 0.000000 18 H 8.406591 8.410630 0.000000 19 H 7.506096 7.697144 1.627622 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.656664 -0.545026 0.034785 2 6 0 1.352623 0.249541 -0.056653 3 6 0 -1.184527 0.131938 0.004065 4 6 0 0.116438 -0.647235 0.018027 5 6 0 -3.533794 -0.071372 -0.001772 6 7 0 3.810225 0.350972 -0.098498 7 8 0 -2.246889 -0.708315 -0.000828 8 8 0 -1.289788 1.338950 0.003057 9 1 0 2.653484 -1.139850 0.968719 10 1 0 2.702619 -1.267855 -0.790723 11 1 0 1.310202 0.988152 0.754366 12 1 0 1.348285 0.822832 -0.989762 13 1 0 0.124162 -1.262655 0.928582 14 1 0 0.090961 -1.361668 -0.815474 15 1 0 -4.262658 -0.882151 0.026364 16 1 0 -3.645270 0.576140 0.872172 17 1 0 -3.665372 0.530506 -0.905374 18 1 0 4.672822 -0.190380 -0.072584 19 1 0 3.848190 0.977969 0.704653 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7255137 0.7312504 0.6805250 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0173311738 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355957033 A.U. after 10 cycles Convg = 0.9525D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000226169 RMS 0.000039841 Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.05D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00086 0.00231 0.00240 0.00563 0.02029 Eigenvalues --- 0.03128 0.03427 0.04013 0.04309 0.04434 Eigenvalues --- 0.04731 0.05005 0.05236 0.05546 0.08304 Eigenvalues --- 0.09074 0.09905 0.10726 0.11055 0.12233 Eigenvalues --- 0.12788 0.13478 0.15702 0.16036 0.16132 Eigenvalues --- 0.16215 0.16354 0.21835 0.22217 0.22308 Eigenvalues --- 0.24010 0.25186 0.27204 0.27868 0.28503 Eigenvalues --- 0.34292 0.34332 0.34397 0.34454 0.34497 Eigenvalues --- 0.34575 0.34647 0.34808 0.35026 0.36048 Eigenvalues --- 0.37042 0.43924 0.44091 0.53046 0.74196 Eigenvalues --- 0.992961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.02722 -1.39038 -0.15251 1.45062 -0.66695 DIIS coeff's: -0.14819 -0.16109 0.04649 -0.00856 0.00334 Cosine: 0.953 > 0.500 Length: 1.621 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01152450 RMS(Int)= 0.00009364 Iteration 2 RMS(Cart)= 0.00011608 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89086 0.00000 -0.00002 -0.00012 -0.00014 2.89072 R2 2.77171 0.00001 -0.00006 0.00024 0.00018 2.77189 R3 2.09245 -0.00001 -0.00011 0.00009 -0.00002 2.09243 R4 2.07531 0.00001 0.00002 0.00005 0.00008 2.07539 R5 2.88945 0.00002 0.00005 -0.00010 -0.00004 2.88941 R6 2.07448 -0.00000 -0.00005 -0.00005 -0.00009 2.07439 R7 2.06955 -0.00000 0.00027 -0.00011 0.00016 2.06971 R8 2.86580 -0.00005 0.00114 -0.00024 0.00090 2.86670 R9 2.55963 -0.00009 -0.00027 0.00001 -0.00025 2.55937 R10 2.28958 0.00004 -0.00010 0.00002 -0.00008 2.28950 R11 2.07690 -0.00000 0.00020 -0.00002 0.00017 2.07708 R12 2.07508 -0.00004 -0.00045 -0.00001 -0.00046 2.07462 R13 2.71347 0.00023 0.00091 0.00012 0.00102 2.71449 R14 2.06093 -0.00001 -0.00013 0.00008 -0.00005 2.06088 R15 2.06619 -0.00001 -0.00023 0.00007 -0.00015 2.06603 R16 2.06670 -0.00004 0.00025 -0.00035 -0.00010 2.06660 R17 1.92512 0.00001 0.00006 0.00004 0.00010 1.92522 R18 1.92680 0.00002 0.00007 0.00010 0.00017 1.92696 A1 1.92592 -0.00005 -0.00033 -0.00006 -0.00039 1.92553 A2 1.90391 0.00001 -0.00007 -0.00008 -0.00015 1.90376 A3 1.90986 0.00000 0.00013 -0.00004 0.00009 1.90996 A4 1.99004 0.00001 0.00018 -0.00014 0.00004 1.99008 A5 1.87639 0.00002 -0.00011 0.00040 0.00029 1.87668 A6 1.85517 -0.00000 0.00023 -0.00008 0.00015 1.85532 A7 1.96235 0.00008 0.00063 0.00005 0.00068 1.96304 A8 1.91585 -0.00002 0.00010 0.00016 0.00027 1.91612 A9 1.90308 -0.00003 -0.00031 -0.00000 -0.00032 1.90276 A10 1.90423 -0.00004 -0.00055 -0.00018 -0.00073 1.90350 A11 1.92349 -0.00002 -0.00003 -0.00016 -0.00019 1.92331 A12 1.85158 0.00002 0.00013 0.00014 0.00026 1.85184 A13 1.93280 0.00003 -0.00058 0.00051 -0.00008 1.93272 A14 2.19739 -0.00001 0.00033 -0.00047 -0.00015 2.19724 A15 2.15298 -0.00002 0.00029 -0.00005 0.00023 2.15321 A16 1.97336 -0.00000 -0.00081 0.00036 -0.00046 1.97290 A17 1.94249 -0.00004 -0.00031 -0.00080 -0.00111 1.94138 A18 1.94257 0.00000 0.00126 -0.00002 0.00124 1.94381 A19 1.87691 0.00002 -0.00148 0.00006 -0.00142 1.87549 A20 1.88325 0.00001 0.00041 0.00070 0.00111 1.88435 A21 1.83870 0.00002 0.00101 -0.00031 0.00070 1.83940 A22 1.84334 -0.00003 -0.00027 0.00002 -0.00025 1.84309 A23 1.93216 -0.00001 -0.00048 0.00052 0.00004 1.93220 A24 1.93103 -0.00003 -0.00054 -0.00004 -0.00058 1.93044 A25 1.92998 0.00001 0.00059 -0.00010 0.00048 1.93046 A26 1.92842 0.00002 -0.00007 -0.00004 -0.00011 1.92831 A27 1.89887 0.00003 0.00074 -0.00034 0.00040 1.89927 A28 1.91667 0.00002 -0.00011 0.00016 0.00005 1.91671 A29 1.91066 -0.00003 -0.00077 0.00021 -0.00057 1.91009 A30 1.84960 0.00000 -0.00013 -0.00011 -0.00024 1.84936 A31 2.01281 -0.00001 0.00051 -0.00046 0.00006 2.01287 D1 3.09975 0.00001 -0.00178 0.00033 -0.00146 3.09829 D2 -1.06032 -0.00000 -0.00199 0.00025 -0.00174 -1.06206 D3 0.96111 0.00000 -0.00195 0.00050 -0.00145 0.95965 D4 -0.98439 -0.00000 -0.00185 0.00006 -0.00178 -0.98618 D5 1.13873 -0.00001 -0.00205 -0.00002 -0.00207 1.13666 D6 -3.12303 -0.00001 -0.00201 0.00023 -0.00178 -3.12481 D7 1.03847 0.00000 -0.00154 -0.00010 -0.00164 1.03684 D8 -3.12159 -0.00000 -0.00174 -0.00018 -0.00192 -3.12351 D9 -1.10016 0.00000 -0.00170 0.00007 -0.00163 -1.10180 D10 -3.10365 -0.00004 -0.00910 -0.00245 -0.01155 -3.11520 D11 1.15570 -0.00004 -0.00844 -0.00253 -0.01096 1.14474 D12 1.02986 -0.00003 -0.00888 -0.00221 -0.01108 1.01877 D13 -0.99398 -0.00003 -0.00821 -0.00228 -0.01050 -1.00447 D14 -1.02195 -0.00005 -0.00919 -0.00230 -0.01148 -1.03343 D15 -3.04578 -0.00005 -0.00853 -0.00237 -0.01090 -3.05668 D16 3.08740 -0.00001 -0.00483 -0.00228 -0.00710 3.08030 D17 0.97264 0.00000 -0.00209 -0.00202 -0.00411 0.96852 D18 -1.07271 0.00000 -0.00395 -0.00111 -0.00507 -1.07778 D19 0.95767 -0.00002 -0.00499 -0.00239 -0.00738 0.95029 D20 -1.15709 -0.00000 -0.00225 -0.00214 -0.00439 -1.16148 D21 3.08074 -0.00000 -0.00412 -0.00123 -0.00534 3.07540 D22 -1.06871 -0.00001 -0.00481 -0.00236 -0.00717 -1.07587 D23 3.09971 0.00000 -0.00207 -0.00211 -0.00418 3.09553 D24 1.05436 0.00000 -0.00394 -0.00120 -0.00513 1.04923 D25 3.08418 -0.00002 -0.01838 -0.00521 -0.02358 3.06059 D26 -1.04755 -0.00007 -0.02037 -0.00594 -0.02631 -1.07386 D27 0.92805 -0.00003 -0.01973 -0.00593 -0.02567 0.90239 D28 -0.06268 -0.00004 -0.01979 -0.00567 -0.02546 -0.08814 D29 2.08878 -0.00008 -0.02178 -0.00640 -0.02819 2.06059 D30 -2.21880 -0.00005 -0.02115 -0.00639 -0.02754 -2.24634 D31 3.13213 0.00002 -0.00348 -0.00034 -0.00383 3.12831 D32 -0.00436 0.00003 -0.00211 0.00011 -0.00201 -0.00636 D33 -3.11093 -0.00007 0.01177 -0.00056 0.01122 -3.09971 D34 -1.02136 -0.00008 0.01206 -0.00039 0.01167 -1.00969 D35 1.08515 -0.00006 0.01231 -0.00050 0.01181 1.09696 Item Value Threshold Converged? Maximum Force 0.000226 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.065175 0.010000 NO RMS Displacement 0.011535 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529702 0.000000 3 C 3.900797 2.540595 0.000000 4 C 2.542834 1.529009 1.516992 0.000000 5 C 6.209616 4.897180 2.358448 3.696254 0.000000 6 N 1.466819 2.459733 5.000258 3.828193 7.356425 7 O 4.907038 3.724307 1.354363 2.364419 1.436446 8 O 4.372619 2.859406 1.211552 2.433953 2.650843 9 H 1.107264 2.161768 4.155613 2.755064 6.356893 10 H 1.098247 2.159625 4.209536 2.779860 6.398866 11 H 2.163743 1.097720 2.738126 2.153879 5.015934 12 H 2.152108 1.095242 2.810060 2.166513 5.058415 13 H 2.777783 2.182492 2.123631 1.099141 3.964617 14 H 2.827490 2.183250 2.129295 1.097842 3.927996 15 H 6.928366 5.728251 3.240919 4.385660 1.090568 16 H 6.454206 5.093962 2.642685 4.043797 1.093297 17 H 6.483823 5.096901 2.677016 4.071619 1.093598 18 H 2.050081 3.349230 5.866920 4.580882 8.208414 19 H 2.046212 2.703007 5.143327 4.124133 7.484116 6 7 8 9 10 6 N 0.000000 7 O 6.149038 0.000000 8 O 5.195251 2.259926 0.000000 9 H 2.167946 5.019727 4.748217 0.000000 10 H 2.080366 5.040555 4.840686 1.764897 0.000000 11 H 2.717842 4.014657 2.716061 2.524813 3.068634 12 H 2.659155 4.024795 2.879632 3.064304 2.499393 13 H 4.151501 2.617058 3.093443 2.531355 3.095259 14 H 4.159467 2.551147 3.149558 3.136449 2.617407 15 H 8.166934 2.023693 3.711120 6.990318 7.021470 16 H 7.521910 2.090276 2.616545 6.526884 6.813786 17 H 7.519796 2.089274 2.677278 6.803878 6.622788 18 H 1.018781 6.939866 6.155342 2.458869 2.362225 19 H 1.019705 6.360055 5.183304 2.449049 2.931658 11 12 13 14 15 11 H 0.000000 12 H 1.752560 0.000000 13 H 2.550282 3.086131 0.000000 14 H 3.077588 2.525451 1.747525 0.000000 15 H 5.924927 5.946788 4.503433 4.452522 0.000000 16 H 4.974647 5.336860 4.192961 4.526691 1.795529 17 H 5.261098 5.020719 4.585138 4.210111 1.794439 18 H 3.655835 3.596227 4.776207 4.793278 8.963447 19 H 2.532662 3.014640 4.350027 4.678920 8.345644 16 17 18 19 16 H 0.000000 17 H 1.778392 0.000000 18 H 8.405270 8.412262 0.000000 19 H 7.501156 7.686953 1.627587 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657191 -0.544588 0.042971 2 6 0 1.352547 0.246861 -0.064270 3 6 0 -1.184372 0.131783 0.009351 4 6 0 0.116511 -0.648329 0.029098 5 6 0 -3.534056 -0.070351 -0.010767 6 7 0 3.809687 0.349599 -0.111105 7 8 0 -2.246860 -0.707922 -0.008338 8 8 0 -1.288938 1.338796 0.015979 9 1 0 2.655454 -1.118644 0.989803 10 1 0 2.702773 -1.285343 -0.766567 11 1 0 1.309413 1.001766 0.731498 12 1 0 1.347747 0.800815 -1.009081 13 1 0 0.127691 -1.247574 0.950451 14 1 0 0.087081 -1.376666 -0.791826 15 1 0 -4.262959 -0.881024 0.018386 16 1 0 -3.645515 0.578892 0.861792 17 1 0 -3.664765 0.529457 -0.915809 18 1 0 4.673335 -0.188692 -0.063468 19 1 0 3.841403 1.000574 0.673130 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7211821 0.7313008 0.6806024 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0088180871 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355960213 A.U. after 10 cycles Convg = 0.4580D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000245789 RMS 0.000041081 Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 7.48D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00063 0.00229 0.00241 0.00355 0.01870 Eigenvalues --- 0.03075 0.03423 0.03963 0.04312 0.04450 Eigenvalues --- 0.04730 0.05014 0.05270 0.05542 0.08320 Eigenvalues --- 0.09091 0.09914 0.10725 0.11066 0.12232 Eigenvalues --- 0.12783 0.13482 0.15731 0.16018 0.16127 Eigenvalues --- 0.16190 0.16341 0.21880 0.21973 0.22418 Eigenvalues --- 0.24200 0.25243 0.27259 0.27850 0.28517 Eigenvalues --- 0.34322 0.34367 0.34436 0.34450 0.34497 Eigenvalues --- 0.34580 0.34647 0.34895 0.35082 0.36625 Eigenvalues --- 0.39359 0.43958 0.44103 0.51903 0.73380 Eigenvalues --- 0.997221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.88143 -0.72339 -0.62173 0.43637 0.28533 DIIS coeff's: -0.29415 0.02876 -0.00757 0.01897 -0.00582 DIIS coeff's: 0.00179 Cosine: 0.984 > 0.500 Length: 1.434 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01216253 RMS(Int)= 0.00009353 Iteration 2 RMS(Cart)= 0.00011160 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89072 0.00001 0.00002 -0.00015 -0.00012 2.89059 R2 2.77189 -0.00004 0.00006 -0.00006 0.00000 2.77189 R3 2.09243 -0.00000 -0.00005 0.00001 -0.00003 2.09239 R4 2.07539 -0.00001 0.00002 0.00002 0.00004 2.07543 R5 2.88941 0.00005 0.00021 0.00001 0.00022 2.88963 R6 2.07439 -0.00001 -0.00004 -0.00005 -0.00009 2.07430 R7 2.06971 0.00001 0.00008 0.00007 0.00015 2.06986 R8 2.86670 -0.00025 -0.00010 -0.00010 -0.00020 2.86650 R9 2.55937 -0.00007 -0.00049 0.00007 -0.00043 2.55895 R10 2.28950 0.00013 0.00014 0.00003 0.00017 2.28967 R11 2.07708 0.00003 0.00011 0.00015 0.00026 2.07734 R12 2.07462 -0.00001 -0.00040 0.00002 -0.00037 2.07425 R13 2.71449 -0.00004 0.00074 -0.00010 0.00064 2.71513 R14 2.06088 -0.00000 -0.00002 -0.00000 -0.00002 2.06085 R15 2.06603 -0.00000 -0.00011 0.00001 -0.00010 2.06593 R16 2.06660 0.00000 -0.00009 -0.00000 -0.00009 2.06651 R17 1.92522 -0.00001 0.00002 0.00001 0.00004 1.92525 R18 1.92696 -0.00002 0.00008 -0.00001 0.00007 1.92703 A1 1.92553 -0.00003 -0.00075 0.00024 -0.00051 1.92502 A2 1.90376 0.00001 0.00005 0.00002 0.00007 1.90383 A3 1.90996 0.00001 0.00028 -0.00010 0.00018 1.91013 A4 1.99008 0.00001 0.00008 -0.00003 0.00005 1.99013 A5 1.87668 -0.00000 0.00011 -0.00007 0.00004 1.87672 A6 1.85532 -0.00000 0.00029 -0.00008 0.00020 1.85552 A7 1.96304 0.00001 0.00065 -0.00012 0.00053 1.96357 A8 1.91612 -0.00000 0.00006 0.00013 0.00019 1.91631 A9 1.90276 -0.00001 -0.00033 -0.00002 -0.00035 1.90241 A10 1.90350 -0.00001 -0.00073 0.00007 -0.00066 1.90284 A11 1.92331 0.00001 0.00003 -0.00007 -0.00004 1.92327 A12 1.85184 0.00001 0.00030 0.00001 0.00031 1.85215 A13 1.93272 0.00005 0.00015 0.00011 0.00026 1.93298 A14 2.19724 -0.00001 -0.00009 -0.00028 -0.00037 2.19687 A15 2.15321 -0.00004 -0.00007 0.00017 0.00009 2.15331 A16 1.97290 0.00001 -0.00044 0.00015 -0.00029 1.97261 A17 1.94138 -0.00004 -0.00112 -0.00026 -0.00138 1.94000 A18 1.94381 -0.00000 0.00077 0.00016 0.00092 1.94473 A19 1.87549 0.00002 -0.00080 -0.00008 -0.00088 1.87461 A20 1.88435 0.00001 0.00091 0.00028 0.00119 1.88555 A21 1.83940 0.00001 0.00076 -0.00027 0.00049 1.83989 A22 1.84309 -0.00001 -0.00019 -0.00002 -0.00021 1.84288 A23 1.93220 -0.00002 -0.00026 0.00003 -0.00023 1.93197 A24 1.93044 -0.00000 -0.00034 -0.00001 -0.00035 1.93009 A25 1.93046 0.00000 0.00028 -0.00005 0.00023 1.93069 A26 1.92831 0.00001 -0.00009 0.00022 0.00013 1.92844 A27 1.89927 0.00002 0.00058 -0.00017 0.00040 1.89968 A28 1.91671 0.00002 0.00013 0.00002 0.00015 1.91686 A29 1.91009 -0.00003 -0.00058 -0.00021 -0.00078 1.90931 A30 1.84936 0.00001 -0.00007 -0.00002 -0.00008 1.84928 A31 2.01287 -0.00004 0.00003 0.00005 0.00008 2.01295 D1 3.09829 -0.00000 -0.00130 -0.00094 -0.00224 3.09605 D2 -1.06206 -0.00001 -0.00174 -0.00083 -0.00258 -1.06463 D3 0.95965 -0.00001 -0.00154 -0.00075 -0.00230 0.95736 D4 -0.98618 -0.00000 -0.00168 -0.00079 -0.00247 -0.98865 D5 1.13666 -0.00001 -0.00213 -0.00069 -0.00281 1.13385 D6 -3.12481 -0.00001 -0.00192 -0.00061 -0.00253 -3.12734 D7 1.03684 0.00001 -0.00116 -0.00093 -0.00209 1.03475 D8 -3.12351 0.00001 -0.00160 -0.00083 -0.00243 -3.12594 D9 -1.10180 0.00000 -0.00140 -0.00075 -0.00215 -1.10395 D10 -3.11520 -0.00001 -0.01139 0.00032 -0.01107 -3.12628 D11 1.14474 -0.00001 -0.01106 0.00045 -0.01061 1.13412 D12 1.01877 -0.00001 -0.01094 0.00012 -0.01081 1.00796 D13 -1.00447 -0.00001 -0.01061 0.00025 -0.01035 -1.01482 D14 -1.03343 -0.00001 -0.01141 0.00029 -0.01113 -1.04456 D15 -3.05668 -0.00001 -0.01108 0.00042 -0.01066 -3.06734 D16 3.08030 -0.00000 -0.00548 -0.00098 -0.00645 3.07385 D17 0.96852 -0.00001 -0.00331 -0.00080 -0.00410 0.96442 D18 -1.07778 0.00001 -0.00403 -0.00039 -0.00442 -1.08220 D19 0.95029 -0.00000 -0.00548 -0.00112 -0.00659 0.94370 D20 -1.16148 -0.00001 -0.00331 -0.00094 -0.00424 -1.16573 D21 3.07540 0.00001 -0.00403 -0.00053 -0.00456 3.07084 D22 -1.07587 -0.00001 -0.00543 -0.00114 -0.00656 -1.08244 D23 3.09553 -0.00001 -0.00326 -0.00096 -0.00422 3.09132 D24 1.04923 0.00001 -0.00398 -0.00055 -0.00453 1.04470 D25 3.06059 -0.00002 -0.01473 -0.00599 -0.02072 3.03987 D26 -1.07386 -0.00005 -0.01700 -0.00627 -0.02328 -1.09714 D27 0.90239 -0.00003 -0.01608 -0.00649 -0.02257 0.87982 D28 -0.08814 -0.00004 -0.01605 -0.00638 -0.02243 -0.11057 D29 2.06059 -0.00007 -0.01832 -0.00667 -0.02499 2.03560 D30 -2.24634 -0.00005 -0.01740 -0.00689 -0.02428 -2.27063 D31 3.12831 0.00001 -0.00171 -0.00058 -0.00229 3.12602 D32 -0.00636 0.00003 -0.00043 -0.00019 -0.00062 -0.00699 D33 -3.09971 -0.00009 0.00241 -0.00198 0.00043 -3.09929 D34 -1.00969 -0.00010 0.00249 -0.00203 0.00046 -1.00924 D35 1.09696 -0.00009 0.00282 -0.00224 0.00058 1.09755 Item Value Threshold Converged? Maximum Force 0.000246 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.056071 0.010000 NO RMS Displacement 0.012173 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529637 0.000000 3 C 3.900652 2.540362 0.000000 4 C 2.543332 1.529125 1.516887 0.000000 5 C 6.209956 4.896561 2.358610 3.696494 0.000000 6 N 1.466820 2.459243 4.999509 3.828206 7.355313 7 O 4.907320 3.723213 1.354137 2.364361 1.436787 8 O 4.371622 2.859711 1.211643 2.433711 2.651039 9 H 1.107246 2.161751 4.154543 2.756828 6.360142 10 H 1.098268 2.159714 4.210991 2.779669 6.398065 11 H 2.163790 1.097670 2.734400 2.153460 5.015534 12 H 2.151851 1.095322 2.812747 2.166646 5.055821 13 H 2.775500 2.181711 2.122980 1.099280 3.970919 14 H 2.830815 2.183862 2.129944 1.097643 3.923556 15 H 6.928893 5.727324 3.240854 4.385679 1.090556 16 H 6.455730 5.097569 2.642522 4.042987 1.093242 17 H 6.481903 5.091850 2.677169 4.072370 1.093548 18 H 2.050200 3.349029 5.866604 4.581533 8.208301 19 H 2.045701 2.696907 5.135457 4.120474 7.478058 6 7 8 9 10 6 N 0.000000 7 O 6.147788 0.000000 8 O 5.194362 2.259860 0.000000 9 H 2.167969 5.025101 4.740233 0.000000 10 H 2.080413 5.037789 4.846261 1.765034 0.000000 11 H 2.718569 4.015983 2.704588 2.523851 3.068766 12 H 2.657247 4.019322 2.892247 3.064180 2.500060 13 H 4.150042 2.626806 3.085337 2.530306 3.090899 14 H 4.161147 2.543114 3.156145 3.142473 2.620508 15 H 8.165730 2.023818 3.711219 6.997071 7.018000 16 H 7.525628 2.090371 2.616520 6.526845 6.813600 17 H 7.513188 2.089285 2.677532 6.804654 6.624238 18 H 1.018801 6.939870 6.154006 2.455418 2.366474 19 H 1.019741 6.356162 5.169126 2.451932 2.931656 11 12 13 14 15 11 H 0.000000 12 H 1.752788 0.000000 13 H 2.550377 3.085632 0.000000 14 H 3.077450 2.524614 1.747802 0.000000 15 H 5.927275 5.940446 4.513713 4.444010 0.000000 16 H 4.979364 5.343318 4.192371 4.521093 1.795620 17 H 5.251219 5.013819 4.591199 4.212106 1.794470 18 H 3.653893 3.597305 4.772978 4.798404 8.963606 19 H 2.526987 3.004542 4.348187 4.677225 8.342479 16 17 18 19 16 H 0.000000 17 H 1.778564 0.000000 18 H 8.407146 8.408907 0.000000 19 H 7.500242 7.670900 1.627581 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657479 -0.544002 0.050512 2 6 0 1.352324 0.244464 -0.070645 3 6 0 -1.184094 0.131345 0.014384 4 6 0 0.116349 -0.649159 0.039014 5 6 0 -3.533909 -0.069290 -0.019619 6 7 0 3.808824 0.348105 -0.123019 7 8 0 -2.246682 -0.707552 -0.014659 8 8 0 -1.288019 1.338447 0.028020 9 1 0 2.657529 -1.098930 1.008660 10 1 0 2.702587 -1.300671 -0.744227 11 1 0 1.308501 1.013334 0.711529 12 1 0 1.347310 0.781269 -1.025395 13 1 0 0.131147 -1.234265 0.969524 14 1 0 0.083718 -1.389482 -0.770726 15 1 0 -4.263084 -0.879973 0.000597 16 1 0 -3.649354 0.574329 0.856512 17 1 0 -3.659436 0.536100 -0.921612 18 1 0 4.673478 -0.186469 -0.055501 19 1 0 3.834548 1.020716 0.643012 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7170413 0.7314622 0.6808091 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0237291279 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355962873 A.U. after 10 cycles Convg = 0.4557D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000184601 RMS 0.000038726 Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 6.48D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00046 0.00225 0.00238 0.00292 0.01615 Eigenvalues --- 0.03019 0.03422 0.03944 0.04315 0.04461 Eigenvalues --- 0.04729 0.05020 0.05272 0.05554 0.08327 Eigenvalues --- 0.09074 0.09834 0.10729 0.11077 0.12227 Eigenvalues --- 0.12767 0.13464 0.15700 0.16050 0.16178 Eigenvalues --- 0.16216 0.16463 0.21889 0.22084 0.22350 Eigenvalues --- 0.24265 0.25199 0.27402 0.27823 0.28500 Eigenvalues --- 0.34320 0.34368 0.34433 0.34456 0.34502 Eigenvalues --- 0.34576 0.34651 0.34875 0.35139 0.36631 Eigenvalues --- 0.38183 0.43960 0.44109 0.51484 0.74052 Eigenvalues --- 0.994131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.35264 -1.82906 0.29206 0.38542 -0.19001 DIIS coeff's: -0.08574 0.07246 -0.00055 0.00316 -0.00017 DIIS coeff's: 0.00001 -0.00023 Cosine: 0.974 > 0.500 Length: 1.527 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01463552 RMS(Int)= 0.00014450 Iteration 2 RMS(Cart)= 0.00016087 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89059 0.00001 -0.00010 -0.00002 -0.00012 2.89047 R2 2.77189 -0.00001 -0.00000 0.00006 0.00005 2.77194 R3 2.09239 0.00000 -0.00001 -0.00001 -0.00002 2.09237 R4 2.07543 -0.00000 0.00001 0.00005 0.00006 2.07549 R5 2.88963 0.00002 0.00033 -0.00015 0.00018 2.88981 R6 2.07430 -0.00001 -0.00009 -0.00003 -0.00012 2.07418 R7 2.06986 0.00000 0.00011 0.00005 0.00015 2.07001 R8 2.86650 -0.00017 -0.00070 0.00012 -0.00058 2.86592 R9 2.55895 0.00002 -0.00039 -0.00001 -0.00040 2.55855 R10 2.28967 0.00007 0.00025 -0.00003 0.00022 2.28990 R11 2.07734 0.00003 0.00028 0.00007 0.00034 2.07768 R12 2.07425 0.00001 -0.00024 -0.00009 -0.00033 2.07392 R13 2.71513 -0.00018 0.00024 -0.00002 0.00022 2.71535 R14 2.06085 -0.00000 -0.00000 -0.00003 -0.00003 2.06082 R15 2.06593 0.00002 -0.00004 0.00006 0.00003 2.06595 R16 2.06651 0.00002 -0.00006 -0.00003 -0.00009 2.06642 R17 1.92525 -0.00001 0.00001 -0.00001 0.00000 1.92526 R18 1.92703 -0.00002 -0.00000 0.00004 0.00004 1.92707 A1 1.92502 0.00002 -0.00030 -0.00003 -0.00033 1.92469 A2 1.90383 -0.00001 0.00010 -0.00014 -0.00004 1.90380 A3 1.91013 0.00000 0.00013 0.00005 0.00018 1.91031 A4 1.99013 -0.00001 0.00008 -0.00014 -0.00007 1.99006 A5 1.87672 -0.00001 -0.00011 0.00031 0.00020 1.87692 A6 1.85552 0.00000 0.00012 -0.00003 0.00009 1.85561 A7 1.96357 -0.00003 0.00033 -0.00004 0.00029 1.96386 A8 1.91631 0.00001 0.00013 0.00026 0.00039 1.91670 A9 1.90241 0.00000 -0.00033 -0.00006 -0.00039 1.90202 A10 1.90284 0.00001 -0.00045 -0.00013 -0.00058 1.90226 A11 1.92327 0.00002 0.00007 -0.00005 0.00002 1.92329 A12 1.85215 -0.00001 0.00024 0.00004 0.00028 1.85243 A13 1.93298 0.00004 0.00042 0.00007 0.00049 1.93346 A14 2.19687 0.00002 -0.00037 0.00015 -0.00023 2.19664 A15 2.15331 -0.00006 -0.00006 -0.00022 -0.00028 2.15303 A16 1.97261 0.00002 -0.00007 -0.00003 -0.00009 1.97252 A17 1.94000 -0.00002 -0.00124 -0.00026 -0.00150 1.93850 A18 1.94473 -0.00001 0.00057 0.00028 0.00084 1.94558 A19 1.87461 0.00000 -0.00042 -0.00042 -0.00083 1.87377 A20 1.88555 0.00000 0.00105 0.00035 0.00139 1.88694 A21 1.83989 -0.00001 0.00015 0.00008 0.00023 1.84012 A22 1.84288 -0.00000 -0.00022 0.00003 -0.00020 1.84268 A23 1.93197 0.00000 -0.00025 0.00011 -0.00013 1.93183 A24 1.93009 0.00003 -0.00017 0.00015 -0.00002 1.93007 A25 1.93069 -0.00001 0.00010 -0.00015 -0.00005 1.93064 A26 1.92844 0.00000 0.00025 0.00001 0.00027 1.92871 A27 1.89968 -0.00002 0.00027 -0.00014 0.00013 1.89980 A28 1.91686 0.00000 0.00032 -0.00020 0.00012 1.91699 A29 1.90931 0.00002 -0.00070 0.00039 -0.00031 1.90901 A30 1.84928 -0.00000 -0.00002 -0.00004 -0.00006 1.84923 A31 2.01295 -0.00008 -0.00031 0.00004 -0.00027 2.01268 D1 3.09605 0.00000 -0.00209 0.00093 -0.00116 3.09490 D2 -1.06463 0.00000 -0.00235 0.00092 -0.00143 -1.06606 D3 0.95736 0.00000 -0.00217 0.00107 -0.00110 0.95626 D4 -0.98865 0.00000 -0.00213 0.00063 -0.00149 -0.99015 D5 1.13385 0.00000 -0.00238 0.00062 -0.00177 1.13208 D6 -3.12734 0.00000 -0.00221 0.00077 -0.00144 -3.12878 D7 1.03475 0.00000 -0.00186 0.00055 -0.00131 1.03344 D8 -3.12594 -0.00000 -0.00211 0.00053 -0.00158 -3.12752 D9 -1.10395 -0.00000 -0.00194 0.00068 -0.00125 -1.10520 D10 -3.12628 0.00003 -0.00784 0.00106 -0.00678 -3.13306 D11 1.13412 0.00002 -0.00760 0.00099 -0.00660 1.12752 D12 1.00796 0.00002 -0.00780 0.00137 -0.00643 1.00153 D13 -1.01482 0.00001 -0.00756 0.00130 -0.00626 -1.02108 D14 -1.04456 0.00003 -0.00792 0.00128 -0.00663 -1.05119 D15 -3.06734 0.00002 -0.00768 0.00122 -0.00646 -3.07380 D16 3.07385 0.00000 -0.00490 -0.00135 -0.00625 3.06759 D17 0.96442 -0.00001 -0.00341 -0.00061 -0.00402 0.96040 D18 -1.08220 0.00001 -0.00316 -0.00072 -0.00387 -1.08607 D19 0.94370 -0.00000 -0.00497 -0.00156 -0.00653 0.93717 D20 -1.16573 -0.00001 -0.00348 -0.00081 -0.00429 -1.17002 D21 3.07084 0.00001 -0.00322 -0.00092 -0.00415 3.06669 D22 -1.08244 -0.00001 -0.00505 -0.00149 -0.00654 -1.08898 D23 3.09132 -0.00001 -0.00356 -0.00075 -0.00431 3.08701 D24 1.04470 0.00001 -0.00330 -0.00086 -0.00416 1.04054 D25 3.03987 -0.00002 -0.01588 -0.00726 -0.02314 3.01673 D26 -1.09714 -0.00003 -0.01779 -0.00790 -0.02569 -1.12283 D27 0.87982 -0.00003 -0.01733 -0.00784 -0.02517 0.85464 D28 -0.11057 -0.00004 -0.01711 -0.00788 -0.02499 -0.13556 D29 2.03560 -0.00004 -0.01902 -0.00852 -0.02755 2.00806 D30 -2.27063 -0.00004 -0.01856 -0.00847 -0.02702 -2.29765 D31 3.12602 -0.00000 -0.00116 -0.00104 -0.00220 3.12382 D32 -0.00699 0.00001 0.00003 -0.00044 -0.00040 -0.00739 D33 -3.09929 -0.00008 -0.00455 -0.00288 -0.00743 -3.10671 D34 -1.00924 -0.00010 -0.00470 -0.00298 -0.00768 -1.01691 D35 1.09755 -0.00010 -0.00463 -0.00299 -0.00762 1.08993 Item Value Threshold Converged? Maximum Force 0.000185 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.061809 0.010000 NO RMS Displacement 0.014645 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529571 0.000000 3 C 3.900258 2.540109 0.000000 4 C 2.543600 1.529220 1.516582 0.000000 5 C 6.209602 4.895252 2.358329 3.696318 0.000000 6 N 1.466849 2.458929 4.998897 3.828216 7.353661 7 O 4.907282 3.721852 1.353924 2.364329 1.436904 8 O 4.370870 2.860631 1.211761 2.433395 2.650312 9 H 1.107235 2.161659 4.152749 2.757776 6.362738 10 H 1.098301 2.159809 4.212242 2.779556 6.396381 11 H 2.163966 1.097607 2.730846 2.153070 5.014976 12 H 2.151565 1.095404 2.815541 2.166807 5.051904 13 H 2.772864 2.180851 2.122221 1.099461 3.977879 14 H 2.833551 2.184416 2.130584 1.097469 3.918437 15 H 6.929031 5.725751 3.240602 4.385696 1.090538 16 H 6.459615 5.104594 2.645205 4.043621 1.093255 17 H 6.476265 5.082229 2.673674 4.070779 1.093500 18 H 2.050311 3.348870 5.866159 4.581923 8.207457 19 H 2.045532 2.693253 5.130071 4.118294 7.473989 6 7 8 9 10 6 N 0.000000 7 O 6.146347 0.000000 8 O 5.194423 2.259604 0.000000 9 H 2.167941 5.030146 4.731640 0.000000 10 H 2.080610 5.034522 4.852196 1.765112 0.000000 11 H 2.719140 4.017648 2.693420 2.523362 3.068987 12 H 2.656041 4.012875 2.906493 3.063980 2.500354 13 H 4.148069 2.637853 3.076320 2.528191 3.086770 14 H 4.162809 2.534475 3.163330 3.146984 2.623258 15 H 8.163926 2.023758 3.710659 7.004857 7.012931 16 H 7.533048 2.090388 2.621502 6.527920 6.815081 17 H 7.502153 2.089336 2.670717 6.801713 6.623329 18 H 1.018802 6.939449 6.153335 2.453343 2.369225 19 H 1.019764 6.354219 5.158783 2.453767 2.931847 11 12 13 14 15 11 H 0.000000 12 H 1.752988 0.000000 13 H 2.550453 3.085115 0.000000 14 H 3.077311 2.523895 1.747958 0.000000 15 H 5.930743 5.931095 4.527252 4.433397 0.000000 16 H 4.988650 5.354085 4.191967 4.515971 1.795584 17 H 5.235345 5.001893 4.595930 4.214251 1.794584 18 H 3.652829 3.597841 4.769728 4.802334 8.963093 19 H 2.523797 2.998447 4.346311 4.676765 8.341770 16 17 18 19 16 H 0.000000 17 H 1.778616 0.000000 18 H 8.412445 8.400954 0.000000 19 H 7.505937 7.652192 1.627567 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657592 -0.542892 0.058087 2 6 0 1.351925 0.242229 -0.077581 3 6 0 -1.183855 0.130792 0.020141 4 6 0 0.116238 -0.649498 0.050533 5 6 0 -3.533229 -0.068372 -0.029779 6 7 0 3.807965 0.346389 -0.135477 7 8 0 -2.246289 -0.707438 -0.021294 8 8 0 -1.287893 1.337897 0.041096 9 1 0 2.659326 -1.077590 1.027657 10 1 0 2.702128 -1.315991 -0.720758 11 1 0 1.307715 1.026223 0.689321 12 1 0 1.346238 0.759956 -1.042898 13 1 0 0.135338 -1.218617 0.991040 14 1 0 0.080449 -1.403337 -0.746263 15 1 0 -4.262755 -0.878964 -0.027502 16 1 0 -3.656660 0.563117 0.854072 17 1 0 -3.649819 0.549418 -0.924478 18 1 0 4.673374 -0.184668 -0.051784 19 1 0 3.830331 1.038509 0.613113 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7123109 0.7316326 0.6810752 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0480129355 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355966703 A.U. after 10 cycles Convg = 0.4732D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000214886 RMS 0.000036966 Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 6.80D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00030 0.00230 0.00238 0.00267 0.01176 Eigenvalues --- 0.03034 0.03420 0.03950 0.04335 0.04450 Eigenvalues --- 0.04733 0.05013 0.05246 0.05553 0.08326 Eigenvalues --- 0.09075 0.09877 0.10731 0.11078 0.12242 Eigenvalues --- 0.12772 0.13469 0.15715 0.16049 0.16169 Eigenvalues --- 0.16221 0.16444 0.21872 0.22232 0.22453 Eigenvalues --- 0.24224 0.25176 0.27521 0.27829 0.28449 Eigenvalues --- 0.34308 0.34357 0.34418 0.34455 0.34490 Eigenvalues --- 0.34571 0.34649 0.34844 0.35109 0.36559 Eigenvalues --- 0.36652 0.43949 0.44104 0.51038 0.75913 Eigenvalues --- 0.991781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 4.99100 -4.96331 -1.49597 3.59585 -0.67133 DIIS coeff's: -0.95071 1.26451 -0.38688 -0.21871 -0.16746 DIIS coeff's: 0.00234 0.00114 -0.00049 Cosine: 0.873 > 0.500 Length: 3.378 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03817890 RMS(Int)= 0.00099250 Iteration 2 RMS(Cart)= 0.00108758 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89047 0.00001 -0.00035 0.00029 -0.00006 2.89041 R2 2.77194 -0.00002 -0.00021 0.00005 -0.00016 2.77178 R3 2.09237 0.00001 -0.00004 0.00011 0.00007 2.09244 R4 2.07549 -0.00001 0.00015 -0.00017 -0.00002 2.07547 R5 2.88981 0.00001 0.00015 0.00013 0.00028 2.89009 R6 2.07418 -0.00001 -0.00034 -0.00001 -0.00035 2.07383 R7 2.07001 0.00000 0.00058 -0.00022 0.00037 2.07038 R8 2.86592 -0.00002 -0.00118 0.00042 -0.00076 2.86517 R9 2.55855 0.00014 -0.00001 0.00001 0.00001 2.55855 R10 2.28990 -0.00001 0.00032 -0.00012 0.00021 2.29010 R11 2.07768 0.00002 0.00113 -0.00030 0.00083 2.07851 R12 2.07392 0.00001 -0.00052 -0.00021 -0.00073 2.07319 R13 2.71535 -0.00021 -0.00060 0.00008 -0.00052 2.71483 R14 2.06082 0.00001 -0.00018 0.00016 -0.00003 2.06079 R15 2.06595 0.00003 0.00013 0.00016 0.00028 2.06624 R16 2.06642 0.00001 0.00034 -0.00047 -0.00014 2.06628 R17 1.92526 -0.00001 -0.00009 0.00006 -0.00003 1.92522 R18 1.92707 -0.00003 -0.00010 0.00001 -0.00009 1.92699 A1 1.92469 0.00005 0.00048 -0.00018 0.00030 1.92499 A2 1.90380 -0.00002 -0.00039 0.00025 -0.00015 1.90365 A3 1.91031 -0.00000 0.00019 0.00006 0.00025 1.91056 A4 1.99006 -0.00001 -0.00026 0.00033 0.00008 1.99014 A5 1.87692 -0.00003 0.00027 -0.00065 -0.00038 1.87654 A6 1.85561 0.00000 -0.00029 0.00018 -0.00011 1.85550 A7 1.96386 -0.00004 -0.00039 0.00058 0.00020 1.96406 A8 1.91670 0.00001 0.00135 -0.00046 0.00089 1.91759 A9 1.90202 0.00001 -0.00088 0.00019 -0.00070 1.90132 A10 1.90226 0.00002 -0.00052 -0.00029 -0.00080 1.90146 A11 1.92329 0.00002 0.00028 -0.00008 0.00020 1.92349 A12 1.85243 -0.00001 0.00020 0.00001 0.00022 1.85265 A13 1.93346 -0.00001 0.00063 0.00007 0.00067 1.93413 A14 2.19664 0.00001 0.00015 -0.00031 -0.00019 2.19645 A15 2.15303 -0.00000 -0.00074 0.00024 -0.00053 2.15250 A16 1.97252 0.00002 0.00010 -0.00004 0.00005 1.97257 A17 1.93850 0.00001 -0.00236 -0.00075 -0.00312 1.93538 A18 1.94558 0.00000 0.00209 0.00040 0.00248 1.94806 A19 1.87377 -0.00002 -0.00225 -0.00068 -0.00293 1.87084 A20 1.88694 -0.00001 0.00268 0.00038 0.00305 1.88999 A21 1.84012 -0.00001 -0.00031 0.00073 0.00042 1.84053 A22 1.84268 0.00002 -0.00022 0.00014 -0.00009 1.84260 A23 1.93183 0.00000 -0.00024 0.00024 -0.00000 1.93183 A24 1.93007 0.00003 0.00052 0.00002 0.00054 1.93061 A25 1.93064 -0.00002 -0.00034 -0.00017 -0.00051 1.93013 A26 1.92871 -0.00000 0.00081 -0.00026 0.00055 1.92926 A27 1.89980 -0.00003 -0.00050 0.00003 -0.00047 1.89933 A28 1.91699 -0.00001 -0.00018 0.00032 0.00013 1.91712 A29 1.90901 0.00003 0.00035 -0.00002 0.00033 1.90933 A30 1.84923 -0.00000 0.00006 0.00011 0.00016 1.84939 A31 2.01268 -0.00001 -0.00043 -0.00009 -0.00052 2.01215 D1 3.09490 -0.00001 -0.00067 -0.00034 -0.00101 3.09389 D2 -1.06606 -0.00000 -0.00063 -0.00063 -0.00127 -1.06733 D3 0.95626 -0.00001 -0.00014 -0.00077 -0.00090 0.95536 D4 -0.99015 0.00001 -0.00094 0.00014 -0.00080 -0.99095 D5 1.13208 0.00001 -0.00090 -0.00016 -0.00106 1.13102 D6 -3.12878 0.00001 -0.00041 -0.00029 -0.00070 -3.12948 D7 1.03344 -0.00000 -0.00140 0.00053 -0.00087 1.03256 D8 -3.12752 0.00000 -0.00136 0.00023 -0.00113 -3.12865 D9 -1.10520 -0.00000 -0.00087 0.00010 -0.00077 -1.10597 D10 -3.13306 0.00005 0.00514 0.00233 0.00748 -3.12558 D11 1.12752 0.00004 0.00499 0.00203 0.00702 1.13454 D12 1.00153 0.00004 0.00548 0.00190 0.00738 1.00891 D13 -1.02108 0.00003 0.00532 0.00160 0.00692 -1.01416 D14 -1.05119 0.00006 0.00581 0.00191 0.00772 -1.04347 D15 -3.07380 0.00005 0.00565 0.00161 0.00726 -3.06654 D16 3.06759 -0.00000 -0.01091 -0.00388 -0.01479 3.05281 D17 0.96040 0.00000 -0.00636 -0.00243 -0.00879 0.95161 D18 -1.08607 0.00000 -0.00578 -0.00311 -0.00889 -1.09496 D19 0.93717 -0.00000 -0.01201 -0.00348 -0.01549 0.92169 D20 -1.17002 0.00000 -0.00746 -0.00203 -0.00949 -1.17951 D21 3.06669 0.00000 -0.00688 -0.00271 -0.00959 3.05711 D22 -1.08898 -0.00001 -0.01211 -0.00328 -0.01540 -1.10438 D23 3.08701 -0.00000 -0.00756 -0.00184 -0.00940 3.07761 D24 1.04054 -0.00000 -0.00698 -0.00252 -0.00950 1.03104 D25 3.01673 -0.00003 -0.05831 -0.00451 -0.06281 2.95392 D26 -1.12283 -0.00002 -0.06283 -0.00596 -0.06879 -1.19162 D27 0.85464 -0.00003 -0.06301 -0.00527 -0.06828 0.78637 D28 -0.13556 -0.00003 -0.06247 -0.00500 -0.06747 -0.20303 D29 2.00806 -0.00002 -0.06700 -0.00645 -0.07344 1.93461 D30 -2.29765 -0.00004 -0.06717 -0.00576 -0.07293 -2.37058 D31 3.12382 -0.00001 -0.00607 -0.00105 -0.00712 3.11670 D32 -0.00739 -0.00001 -0.00203 -0.00057 -0.00260 -0.00999 D33 -3.10671 -0.00006 -0.01803 -0.00233 -0.02036 -3.12707 D34 -1.01691 -0.00008 -0.01869 -0.00233 -0.02102 -1.03793 D35 1.08993 -0.00009 -0.01914 -0.00212 -0.02126 1.06867 Item Value Threshold Converged? Maximum Force 0.000215 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.167308 0.010000 NO RMS Displacement 0.038257 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529540 0.000000 3 C 3.899490 2.539942 0.000000 4 C 2.543869 1.529370 1.516182 0.000000 5 C 6.208116 4.891485 2.357705 3.695763 0.000000 6 N 1.466765 2.459092 4.998718 3.828514 7.349866 7 O 4.906436 3.717421 1.353927 2.364535 1.436628 8 O 4.370574 2.865709 1.211870 2.433004 2.649020 9 H 1.107270 2.161550 4.147591 2.758302 6.368222 10 H 1.098292 2.159958 4.215626 2.779660 6.391303 11 H 2.164452 1.097421 2.723391 2.152470 5.014687 12 H 2.151169 1.095597 2.822696 2.167230 5.040431 13 H 2.766801 2.179065 2.119996 1.099900 3.995408 14 H 2.839829 2.186030 2.132216 1.097084 3.904302 15 H 6.928017 5.720090 3.240304 4.385815 1.090522 16 H 6.470943 5.124524 2.653024 4.045519 1.093406 17 H 6.461689 5.057669 2.664567 4.067300 1.093428 18 H 2.050313 3.348972 5.865739 4.582071 8.204581 19 H 2.045648 2.696963 5.130693 4.121466 7.477426 6 7 8 9 10 6 N 0.000000 7 O 6.142267 0.000000 8 O 5.198674 2.259380 0.000000 9 H 2.167945 5.041984 4.710096 0.000000 10 H 2.080250 5.025599 4.868023 1.765062 0.000000 11 H 2.720650 4.022330 2.669312 2.523470 3.069384 12 H 2.655342 3.993805 2.946232 3.063725 2.500335 13 H 4.143344 2.667396 3.051412 2.521829 3.078643 14 H 4.167539 2.511446 3.181741 3.155220 2.630358 15 H 8.157932 2.023448 3.709753 7.023515 6.998703 16 H 7.555260 2.090260 2.636710 6.531730 6.818926 17 H 7.475226 2.089422 2.652401 6.792407 6.621414 18 H 1.018785 6.936632 6.155718 2.455910 2.366076 19 H 1.019718 6.360031 5.153433 2.451683 2.931507 11 12 13 14 15 11 H 0.000000 12 H 1.753137 0.000000 13 H 2.551151 3.084127 0.000000 14 H 3.077441 2.522831 1.748281 0.000000 15 H 5.939417 5.903351 4.563231 4.405168 0.000000 16 H 5.017447 5.382606 4.190492 4.500699 1.795379 17 H 5.194712 4.971842 4.606945 4.221498 1.794855 18 H 3.655956 3.595452 4.764849 4.806853 8.959026 19 H 2.529581 3.002718 4.344785 4.683426 8.350399 16 17 18 19 16 H 0.000000 17 H 1.778379 0.000000 18 H 8.430671 8.378655 0.000000 19 H 7.537989 7.620730 1.627617 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657703 -0.537938 0.077582 2 6 0 1.350544 0.237220 -0.095507 3 6 0 -1.183785 0.130806 0.035474 4 6 0 0.116222 -0.648005 0.082815 5 6 0 -3.531203 -0.068847 -0.056931 6 7 0 3.806417 0.340714 -0.167010 7 8 0 -2.244414 -0.707409 -0.039218 8 8 0 -1.290100 1.337367 0.074687 9 1 0 2.663112 -1.020141 1.074326 10 1 0 2.701060 -1.351514 -0.658935 11 1 0 1.306311 1.060386 0.628905 12 1 0 1.342073 0.703122 -1.087070 13 1 0 0.146011 -1.172423 1.049190 14 1 0 0.072186 -1.437928 -0.677235 15 1 0 -4.259542 -0.879164 -0.103282 16 1 0 -3.678164 0.529017 0.846671 17 1 0 -3.625826 0.582418 -0.930136 18 1 0 4.672538 -0.185898 -0.064856 19 1 0 3.834559 1.068050 0.547143 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6919864 0.7317241 0.6816422 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0644616939 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355980312 A.U. after 11 cycles Convg = 0.4527D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000159404 RMS 0.000035978 Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.93D+00 RLast= 1.78D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00018 0.00233 0.00239 0.00256 0.00708 Eigenvalues --- 0.02958 0.03418 0.03977 0.04328 0.04440 Eigenvalues --- 0.04730 0.05010 0.05309 0.05539 0.08330 Eigenvalues --- 0.09076 0.09799 0.10721 0.11059 0.12241 Eigenvalues --- 0.12782 0.13458 0.15716 0.16019 0.16138 Eigenvalues --- 0.16243 0.16444 0.21867 0.21922 0.22390 Eigenvalues --- 0.24214 0.25166 0.27806 0.27852 0.28476 Eigenvalues --- 0.34334 0.34341 0.34431 0.34456 0.34487 Eigenvalues --- 0.34573 0.34647 0.34820 0.35116 0.36350 Eigenvalues --- 0.36963 0.43932 0.44109 0.50329 0.75109 Eigenvalues --- 0.990211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.91980 -0.55478 -1.01316 0.56908 0.74939 DIIS coeff's: -0.84993 -0.08076 0.82528 -0.47112 -0.03295 DIIS coeff's: -0.06402 0.00241 0.00076 Cosine: 0.856 > 0.500 Length: 3.258 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03943139 RMS(Int)= 0.00100822 Iteration 2 RMS(Cart)= 0.00113130 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89041 -0.00001 -0.00008 -0.00009 -0.00018 2.89024 R2 2.77178 -0.00001 -0.00018 0.00000 -0.00018 2.77160 R3 2.09244 -0.00001 0.00001 -0.00001 0.00000 2.09244 R4 2.07547 0.00000 0.00002 -0.00001 0.00001 2.07548 R5 2.89009 0.00001 0.00014 0.00015 0.00028 2.89037 R6 2.07383 0.00003 -0.00034 0.00012 -0.00022 2.07361 R7 2.07038 -0.00001 0.00047 -0.00014 0.00033 2.07071 R8 2.86517 0.00016 0.00003 0.00038 0.00041 2.86558 R9 2.55855 0.00014 0.00016 -0.00000 0.00016 2.55871 R10 2.29010 -0.00006 0.00009 -0.00007 0.00002 2.29012 R11 2.07851 -0.00002 0.00085 -0.00012 0.00073 2.07924 R12 2.07319 -0.00000 -0.00082 -0.00007 -0.00089 2.07230 R13 2.71483 -0.00005 -0.00018 -0.00006 -0.00025 2.71459 R14 2.06079 0.00002 -0.00006 0.00010 0.00004 2.06083 R15 2.06624 0.00001 0.00016 0.00003 0.00019 2.06642 R16 2.06628 -0.00000 0.00002 -0.00014 -0.00012 2.06616 R17 1.92522 -0.00001 -0.00003 -0.00002 -0.00004 1.92518 R18 1.92699 0.00001 -0.00004 0.00008 0.00003 1.92702 A1 1.92499 0.00000 0.00028 -0.00020 0.00008 1.92508 A2 1.90365 -0.00002 -0.00032 -0.00028 -0.00059 1.90306 A3 1.91056 0.00001 0.00029 0.00030 0.00059 1.91115 A4 1.99014 0.00001 0.00002 0.00006 0.00008 1.99022 A5 1.87654 -0.00000 -0.00019 0.00005 -0.00014 1.87641 A6 1.85550 0.00000 -0.00008 0.00010 0.00002 1.85552 A7 1.96406 -0.00001 0.00027 0.00007 0.00033 1.96439 A8 1.91759 -0.00001 0.00100 -0.00026 0.00074 1.91833 A9 1.90132 -0.00001 -0.00075 -0.00019 -0.00094 1.90038 A10 1.90146 0.00001 -0.00086 0.00002 -0.00084 1.90062 A11 1.92349 0.00001 0.00017 0.00011 0.00028 1.92377 A12 1.85265 0.00000 0.00018 0.00027 0.00045 1.85310 A13 1.93413 -0.00002 0.00022 0.00020 0.00041 1.93454 A14 2.19645 -0.00005 -0.00007 -0.00041 -0.00049 2.19596 A15 2.15250 0.00008 -0.00019 0.00020 0.00001 2.15251 A16 1.97257 -0.00001 -0.00023 -0.00020 -0.00046 1.97211 A17 1.93538 0.00001 -0.00273 -0.00032 -0.00307 1.93230 A18 1.94806 -0.00001 0.00285 -0.00038 0.00246 1.95052 A19 1.87084 -0.00001 -0.00354 0.00028 -0.00328 1.86757 A20 1.88999 -0.00000 0.00289 -0.00003 0.00285 1.89284 A21 1.84053 0.00002 0.00073 0.00074 0.00149 1.84203 A22 1.84260 0.00004 0.00011 0.00008 0.00019 1.84279 A23 1.93183 -0.00003 -0.00006 -0.00023 -0.00029 1.93154 A24 1.93061 -0.00000 0.00040 -0.00026 0.00014 1.93075 A25 1.93013 -0.00002 -0.00032 -0.00003 -0.00035 1.92978 A26 1.92926 -0.00001 0.00031 0.00005 0.00036 1.92962 A27 1.89933 0.00001 -0.00041 0.00037 -0.00004 1.89929 A28 1.91712 -0.00003 -0.00019 0.00006 -0.00014 1.91698 A29 1.90933 0.00007 0.00044 0.00044 0.00088 1.91021 A30 1.84939 -0.00001 0.00010 -0.00000 0.00010 1.84949 A31 2.01215 0.00015 0.00048 -0.00015 0.00032 2.01248 D1 3.09389 0.00000 -0.00040 -0.00151 -0.00191 3.09198 D2 -1.06733 0.00000 -0.00061 -0.00163 -0.00223 -1.06956 D3 0.95536 -0.00000 -0.00026 -0.00156 -0.00182 0.95354 D4 -0.99095 -0.00000 -0.00040 -0.00176 -0.00216 -0.99311 D5 1.13102 0.00000 -0.00061 -0.00188 -0.00249 1.12853 D6 -3.12948 -0.00000 -0.00026 -0.00181 -0.00208 -3.13156 D7 1.03256 -0.00000 -0.00051 -0.00163 -0.00215 1.03041 D8 -3.12865 -0.00000 -0.00072 -0.00175 -0.00248 -3.13113 D9 -1.10597 -0.00001 -0.00038 -0.00168 -0.00206 -1.10803 D10 -3.12558 0.00002 0.00735 0.00089 0.00824 -3.11733 D11 1.13454 0.00001 0.00708 0.00061 0.00770 1.14224 D12 1.00891 0.00004 0.00753 0.00137 0.00890 1.01781 D13 -1.01416 0.00003 0.00727 0.00109 0.00835 -1.00580 D14 -1.04347 0.00004 0.00774 0.00118 0.00892 -1.03455 D15 -3.06654 0.00003 0.00748 0.00090 0.00838 -3.05816 D16 3.05281 0.00000 -0.01503 -0.00228 -0.01731 3.03549 D17 0.95161 0.00001 -0.00831 -0.00228 -0.01060 0.94101 D18 -1.09496 -0.00002 -0.00929 -0.00276 -0.01204 -1.10700 D19 0.92169 0.00001 -0.01587 -0.00200 -0.01787 0.90381 D20 -1.17951 0.00002 -0.00916 -0.00200 -0.01116 -1.19067 D21 3.05711 -0.00001 -0.01013 -0.00247 -0.01260 3.04451 D22 -1.10438 -0.00001 -0.01569 -0.00240 -0.01809 -1.12247 D23 3.07761 0.00000 -0.00897 -0.00239 -0.01137 3.06623 D24 1.03104 -0.00003 -0.00995 -0.00287 -0.01281 1.01823 D25 2.95392 -0.00004 -0.06646 -0.00233 -0.06880 2.88512 D26 -1.19162 -0.00003 -0.07257 -0.00266 -0.07523 -1.26685 D27 0.78637 -0.00001 -0.07208 -0.00168 -0.07376 0.71261 D28 -0.20303 -0.00002 -0.07069 -0.00236 -0.07305 -0.27608 D29 1.93461 -0.00001 -0.07680 -0.00270 -0.07949 1.85513 D30 -2.37058 0.00001 -0.07630 -0.00171 -0.07802 -2.44860 D31 3.11670 -0.00000 -0.00829 -0.00012 -0.00840 3.10829 D32 -0.00999 -0.00002 -0.00419 -0.00008 -0.00427 -0.01426 D33 -3.12707 -0.00002 -0.01090 -0.00083 -0.01173 -3.13880 D34 -1.03793 -0.00003 -0.01125 -0.00094 -0.01219 -1.05012 D35 1.06867 -0.00003 -0.01154 -0.00080 -0.01234 1.05632 Item Value Threshold Converged? Maximum Force 0.000159 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.164089 0.010000 NO RMS Displacement 0.039514 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529447 0.000000 3 C 3.898795 2.539864 0.000000 4 C 2.544196 1.529519 1.516399 0.000000 5 C 6.206818 4.886939 2.357903 3.696145 0.000000 6 N 1.466669 2.459009 4.998279 3.828682 7.344944 7 O 4.904955 3.710488 1.354009 2.365117 1.436497 8 O 4.370429 2.873256 1.211881 2.432914 2.649469 9 H 1.107271 2.161031 4.141784 2.759107 6.374583 10 H 1.098295 2.160312 4.219846 2.779580 6.387233 11 H 2.164820 1.097305 2.714806 2.151895 5.012519 12 H 2.150524 1.095773 2.831054 2.167698 5.027632 13 H 2.760097 2.177269 2.118002 1.100288 4.015562 14 H 2.847561 2.187557 2.134168 1.096613 3.890386 15 H 6.926201 5.711876 3.240600 4.386465 1.090543 16 H 6.480397 5.141961 2.658034 4.045924 1.093504 17 H 6.450339 5.036392 2.659820 4.067299 1.093362 18 H 2.050116 3.348725 5.865065 4.581987 8.200935 19 H 2.046180 2.701175 5.131331 4.125418 7.480070 6 7 8 9 10 6 N 0.000000 7 O 6.135706 0.000000 8 O 5.204245 2.259468 0.000000 9 H 2.167917 5.055095 4.685280 0.000000 10 H 2.080069 5.016714 4.884866 1.765076 0.000000 11 H 2.722204 4.023657 2.646356 2.522474 3.069908 12 H 2.653715 3.970383 2.992542 3.063024 2.500834 13 H 4.138356 2.700606 3.023578 2.515170 3.068635 14 H 4.172800 2.488244 3.199916 3.166316 2.638960 15 H 8.148884 2.023492 3.710247 7.042460 6.985550 16 H 7.574791 2.090020 2.647757 6.534993 6.820303 17 H 7.451040 2.089352 2.642171 6.785214 6.623971 18 H 1.018761 6.931959 6.158733 2.458743 2.362485 19 H 1.019735 6.363910 5.149347 2.449589 2.931566 11 12 13 14 15 11 H 0.000000 12 H 1.753480 0.000000 13 H 2.552540 3.083054 0.000000 14 H 3.077387 2.520614 1.749208 0.000000 15 H 5.943226 5.872202 4.601321 4.378562 0.000000 16 H 5.044328 5.407234 4.190810 4.481670 1.795259 17 H 5.155711 4.946620 4.620612 4.231224 1.795040 18 H 3.659099 3.591977 4.759459 4.812139 8.952538 19 H 2.536161 3.006643 4.344375 4.691349 8.355574 16 17 18 19 16 H 0.000000 17 H 1.778380 0.000000 18 H 8.446503 8.359061 0.000000 19 H 7.568719 7.591905 1.627674 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.658026 -0.530909 0.099510 2 6 0 1.348686 0.229902 -0.114972 3 6 0 -1.183770 0.131636 0.052133 4 6 0 0.116493 -0.645834 0.117875 5 6 0 -3.528919 -0.070603 -0.086001 6 7 0 3.803988 0.333575 -0.201417 7 8 0 -2.241213 -0.706693 -0.059029 8 8 0 -1.293029 1.337161 0.110683 9 1 0 2.667487 -0.952006 1.123540 10 1 0 2.701020 -1.387393 -0.586666 11 1 0 1.303484 1.093724 0.560193 12 1 0 1.337483 0.636753 -1.132353 13 1 0 0.157981 -1.120141 1.109816 14 1 0 0.063464 -1.472277 -0.600972 15 1 0 -4.253916 -0.880421 -0.174651 16 1 0 -3.698068 0.497593 0.832853 17 1 0 -3.605300 0.608282 -0.939653 18 1 0 4.671190 -0.186744 -0.078527 19 1 0 3.838100 1.098709 0.471834 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6551506 0.7317860 0.6824553 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0550895664 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355992957 A.U. after 11 cycles Convg = 0.6165D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000082514 RMS 0.000026750 Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.12D+00 RLast= 1.91D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00021 0.00231 0.00232 0.00252 0.00466 Eigenvalues --- 0.02952 0.03417 0.04016 0.04337 0.04433 Eigenvalues --- 0.04745 0.05014 0.05316 0.05534 0.08333 Eigenvalues --- 0.09080 0.09823 0.10721 0.11050 0.12252 Eigenvalues --- 0.12773 0.13458 0.15717 0.15998 0.16130 Eigenvalues --- 0.16216 0.16366 0.21776 0.21873 0.22393 Eigenvalues --- 0.24238 0.25192 0.27639 0.27839 0.28459 Eigenvalues --- 0.34327 0.34343 0.34453 0.34457 0.34487 Eigenvalues --- 0.34570 0.34649 0.34836 0.35120 0.35808 Eigenvalues --- 0.36748 0.43932 0.44101 0.50379 0.73442 Eigenvalues --- 0.989741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.61121 0.99227 -0.94447 0.11124 0.55624 DIIS coeff's: -0.15476 -0.37866 0.14352 0.25357 -0.23705 DIIS coeff's: 0.04688 Cosine: 0.679 > 0.500 Length: 1.024 GDIIS step was calculated using 11 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00576505 RMS(Int)= 0.00001940 Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89024 0.00003 0.00007 -0.00003 0.00004 2.89027 R2 2.77160 -0.00002 -0.00001 -0.00006 -0.00006 2.77154 R3 2.09244 -0.00000 0.00002 -0.00003 -0.00001 2.09243 R4 2.07548 -0.00002 -0.00001 -0.00001 -0.00002 2.07545 R5 2.89037 0.00006 -0.00001 0.00020 0.00019 2.89056 R6 2.07361 0.00002 -0.00008 0.00009 0.00001 2.07362 R7 2.07071 -0.00000 0.00006 -0.00003 0.00003 2.07074 R8 2.86558 0.00008 -0.00013 0.00027 0.00014 2.86571 R9 2.55871 0.00000 0.00001 0.00003 0.00004 2.55875 R10 2.29012 -0.00001 0.00003 -0.00003 -0.00000 2.29012 R11 2.07924 -0.00005 0.00008 -0.00008 -0.00000 2.07924 R12 2.07230 -0.00000 -0.00008 -0.00004 -0.00012 2.07218 R13 2.71459 0.00003 0.00003 -0.00000 0.00003 2.71461 R14 2.06083 0.00001 -0.00001 0.00003 0.00001 2.06084 R15 2.06642 -0.00001 0.00005 -0.00002 0.00002 2.06645 R16 2.06616 -0.00001 -0.00005 -0.00000 -0.00005 2.06611 R17 1.92518 -0.00001 0.00001 -0.00002 -0.00002 1.92516 R18 1.92702 -0.00000 -0.00003 0.00003 0.00000 1.92702 A1 1.92508 0.00002 0.00005 0.00000 0.00006 1.92513 A2 1.90306 -0.00002 0.00012 -0.00023 -0.00012 1.90294 A3 1.91115 -0.00002 -0.00007 0.00003 -0.00004 1.91111 A4 1.99022 0.00001 0.00002 0.00009 0.00011 1.99033 A5 1.87641 -0.00000 -0.00011 0.00008 -0.00003 1.87638 A6 1.85552 0.00001 -0.00002 0.00003 0.00001 1.85553 A7 1.96439 -0.00001 0.00007 -0.00010 -0.00003 1.96436 A8 1.91833 -0.00002 0.00015 -0.00023 -0.00008 1.91825 A9 1.90038 -0.00000 0.00002 -0.00022 -0.00020 1.90019 A10 1.90062 0.00002 -0.00014 0.00016 0.00002 1.90063 A11 1.92377 -0.00000 -0.00003 0.00004 0.00001 1.92379 A12 1.85310 0.00002 -0.00008 0.00038 0.00029 1.85339 A13 1.93454 0.00006 -0.00002 0.00022 0.00020 1.93474 A14 2.19596 -0.00008 0.00006 -0.00031 -0.00025 2.19571 A15 2.15251 0.00003 -0.00006 0.00010 0.00005 2.15256 A16 1.97211 -0.00001 0.00005 -0.00020 -0.00016 1.97195 A17 1.93230 -0.00001 -0.00024 -0.00011 -0.00036 1.93194 A18 1.95052 -0.00006 0.00046 -0.00060 -0.00014 1.95037 A19 1.86757 0.00002 -0.00056 0.00045 -0.00012 1.86745 A20 1.89284 0.00002 0.00037 -0.00016 0.00021 1.89306 A21 1.84203 0.00005 -0.00010 0.00073 0.00063 1.84266 A22 1.84279 0.00001 0.00004 -0.00002 0.00002 1.84281 A23 1.93154 -0.00000 0.00006 -0.00014 -0.00008 1.93147 A24 1.93075 -0.00001 0.00020 -0.00022 -0.00002 1.93073 A25 1.92978 -0.00001 -0.00011 -0.00001 -0.00013 1.92965 A26 1.92962 -0.00000 0.00002 0.00010 0.00011 1.92973 A27 1.89929 0.00001 -0.00020 0.00028 0.00009 1.89938 A28 1.91698 0.00001 -0.00001 0.00007 0.00006 1.91704 A29 1.91021 0.00003 -0.00010 0.00034 0.00023 1.91044 A30 1.84949 -0.00001 0.00002 0.00003 0.00005 1.84954 A31 2.01248 0.00006 0.00015 -0.00000 0.00014 2.01262 D1 3.09198 -0.00001 0.00059 -0.00153 -0.00093 3.09105 D2 -1.06956 -0.00001 0.00056 -0.00155 -0.00099 -1.07055 D3 0.95354 -0.00000 0.00056 -0.00135 -0.00079 0.95275 D4 -0.99311 0.00000 0.00073 -0.00157 -0.00084 -0.99395 D5 1.12853 0.00000 0.00071 -0.00160 -0.00089 1.12764 D6 -3.13156 0.00001 0.00070 -0.00140 -0.00069 -3.13225 D7 1.03041 -0.00001 0.00074 -0.00165 -0.00091 1.02951 D8 -3.13113 -0.00001 0.00071 -0.00167 -0.00096 -3.13209 D9 -1.10803 0.00000 0.00071 -0.00147 -0.00077 -1.10880 D10 -3.11733 0.00001 0.00047 0.00090 0.00138 -3.11596 D11 1.14224 0.00000 0.00052 0.00064 0.00115 1.14339 D12 1.01781 0.00001 0.00026 0.00114 0.00141 1.01922 D13 -1.00580 0.00000 0.00031 0.00087 0.00118 -1.00462 D14 -1.03455 0.00000 0.00035 0.00099 0.00134 -1.03320 D15 -3.05816 -0.00001 0.00040 0.00072 0.00112 -3.05704 D16 3.03549 0.00002 -0.00113 0.00097 -0.00015 3.03534 D17 0.94101 0.00000 -0.00025 0.00062 0.00036 0.94137 D18 -1.10700 -0.00001 -0.00026 0.00016 -0.00010 -1.10710 D19 0.90381 0.00004 -0.00127 0.00122 -0.00005 0.90377 D20 -1.19067 0.00003 -0.00039 0.00086 0.00047 -1.19020 D21 3.04451 0.00001 -0.00040 0.00041 0.00000 3.04451 D22 -1.12247 0.00001 -0.00106 0.00065 -0.00042 -1.12288 D23 3.06623 -0.00001 -0.00019 0.00029 0.00010 3.06634 D24 1.01823 -0.00002 -0.00020 -0.00017 -0.00037 1.01786 D25 2.88512 -0.00005 -0.00622 -0.00273 -0.00896 2.87617 D26 -1.26685 -0.00005 -0.00690 -0.00269 -0.00959 -1.27645 D27 0.71261 0.00002 -0.00712 -0.00170 -0.00882 0.70379 D28 -0.27608 -0.00001 -0.00622 -0.00262 -0.00885 -0.28493 D29 1.85513 -0.00001 -0.00690 -0.00259 -0.00948 1.84564 D30 -2.44860 0.00006 -0.00711 -0.00159 -0.00871 -2.45731 D31 3.10829 0.00006 -0.00051 0.00072 0.00021 3.10850 D32 -0.01426 0.00002 -0.00051 0.00062 0.00011 -0.01415 D33 -3.13880 -0.00000 -0.00331 -0.00030 -0.00361 3.14077 D34 -1.05012 -0.00001 -0.00339 -0.00040 -0.00379 -1.05392 D35 1.05632 -0.00000 -0.00346 -0.00029 -0.00375 1.05257 Item Value Threshold Converged? Maximum Force 0.000083 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.026236 0.010000 NO RMS Displacement 0.005765 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529466 0.000000 3 C 3.898835 2.539872 0.000000 4 C 2.544267 1.529619 1.516470 0.000000 5 C 6.206736 4.886267 2.358041 3.696418 0.000000 6 N 1.466635 2.459045 4.998338 3.828747 7.344157 7 O 4.904764 3.709557 1.354030 2.365357 1.436512 8 O 4.370574 2.874092 1.211880 2.432828 2.649727 9 H 1.107268 2.160958 4.141906 2.759419 6.376743 10 H 1.098282 2.160290 4.219614 2.779176 6.385579 11 H 2.164785 1.097311 2.714760 2.151999 5.013394 12 H 2.150410 1.095790 2.831232 2.167808 5.024532 13 H 2.759992 2.177095 2.117973 1.100287 4.019087 14 H 2.847524 2.187495 2.134341 1.096551 3.888665 15 H 6.925871 5.710544 3.240719 4.386783 1.090550 16 H 6.483403 5.145434 2.659689 4.047097 1.093516 17 H 6.447410 5.032342 2.658418 4.066548 1.093337 18 H 2.050119 3.348754 5.865127 4.582014 8.200370 19 H 2.046312 2.701935 5.132355 4.126354 7.481389 6 7 8 9 10 6 N 0.000000 7 O 6.134710 0.000000 8 O 5.205169 2.259516 0.000000 9 H 2.167962 5.057534 4.683320 0.000000 10 H 2.080010 5.014727 4.886029 1.765071 0.000000 11 H 2.722647 4.024491 2.645135 2.521983 3.069859 12 H 2.653256 3.966635 2.996656 3.062891 2.500948 13 H 4.138400 2.705280 3.020298 2.515333 3.068012 14 H 4.172425 2.485691 3.201731 3.166828 2.638453 15 H 8.147201 2.023529 3.710479 7.046274 6.982477 16 H 7.579112 2.089988 2.650858 6.538594 6.820902 17 H 7.446104 2.089331 2.639651 6.784002 6.621634 18 H 1.018752 6.931205 6.159433 2.459319 2.361975 19 H 1.019737 6.365031 5.150191 2.449448 2.931593 11 12 13 14 15 11 H 0.000000 12 H 1.753691 0.000000 13 H 2.552166 3.082969 0.000000 14 H 3.077350 2.520441 1.749578 0.000000 15 H 5.944631 5.866426 4.607555 4.375149 0.000000 16 H 5.050388 5.410035 4.192656 4.479886 1.795195 17 H 5.150821 4.940721 4.622160 4.231725 1.795094 18 H 3.659732 3.591274 4.759705 4.811535 8.951240 19 H 2.537444 3.006946 4.345133 4.691777 8.356907 16 17 18 19 16 H 0.000000 17 H 1.778424 0.000000 18 H 8.450575 8.354636 0.000000 19 H 7.575748 7.587537 1.627698 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.658134 -0.529960 0.101592 2 6 0 1.348368 0.229329 -0.115804 3 6 0 -1.183864 0.131713 0.055140 4 6 0 0.116581 -0.645346 0.123733 5 6 0 -3.528599 -0.070999 -0.091429 6 7 0 3.803555 0.332470 -0.207022 7 8 0 -2.240745 -0.706670 -0.061113 8 8 0 -1.293547 1.337109 0.115517 9 1 0 2.669174 -0.944208 1.128392 10 1 0 2.700011 -1.390992 -0.578917 11 1 0 1.303861 1.097071 0.554371 12 1 0 1.335984 0.629951 -1.135659 13 1 0 0.159550 -1.113297 1.118623 14 1 0 0.062948 -1.475880 -0.590243 15 1 0 -4.252797 -0.880665 -0.187759 16 1 0 -3.702643 0.492387 0.829485 17 1 0 -3.600907 0.612168 -0.941982 18 1 0 4.670941 -0.187341 -0.083354 19 1 0 3.839603 1.101582 0.461582 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6483544 0.7317707 0.6825674 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0481825959 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.355994172 A.U. after 9 cycles Convg = 0.5482D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000050106 RMS 0.000018048 Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.60D+00 RLast= 2.35D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00023 0.00206 0.00238 0.00272 0.00407 Eigenvalues --- 0.02844 0.03417 0.03819 0.04347 0.04436 Eigenvalues --- 0.04682 0.05012 0.05167 0.05533 0.08306 Eigenvalues --- 0.09089 0.09457 0.10715 0.11049 0.12202 Eigenvalues --- 0.12784 0.13381 0.15712 0.15993 0.16118 Eigenvalues --- 0.16207 0.16375 0.21729 0.21877 0.22352 Eigenvalues --- 0.24323 0.25046 0.27478 0.27817 0.28439 Eigenvalues --- 0.34020 0.34343 0.34390 0.34458 0.34490 Eigenvalues --- 0.34568 0.34649 0.34711 0.35032 0.35201 Eigenvalues --- 0.36595 0.43936 0.44094 0.50495 0.73749 Eigenvalues --- 0.989581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.14773 -1.50978 0.54619 -0.07113 -0.55740 DIIS coeff's: 0.71530 -0.13493 -0.25979 0.13184 0.07405 DIIS coeff's: -0.07611 -0.00224 -0.00610 0.00238 Cosine: 0.858 > 0.500 Length: 0.919 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00206673 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89027 0.00003 0.00010 0.00004 0.00015 2.89042 R2 2.77154 -0.00002 -0.00002 -0.00007 -0.00009 2.77145 R3 2.09243 0.00000 0.00001 0.00000 0.00001 2.09244 R4 2.07545 -0.00001 -0.00003 0.00000 -0.00003 2.07542 R5 2.89056 0.00004 0.00009 0.00007 0.00016 2.89072 R6 2.07362 0.00000 0.00002 -0.00001 0.00001 2.07362 R7 2.07074 -0.00001 -0.00000 -0.00005 -0.00005 2.07069 R8 2.86571 0.00005 0.00006 0.00010 0.00016 2.86587 R9 2.55875 -0.00004 -0.00000 -0.00006 -0.00006 2.55869 R10 2.29012 0.00001 0.00001 -0.00000 0.00001 2.29013 R11 2.07924 -0.00004 -0.00011 -0.00006 -0.00017 2.07907 R12 2.07218 0.00000 0.00001 0.00001 0.00002 2.07220 R13 2.71461 0.00002 0.00005 -0.00002 0.00003 2.71465 R14 2.06084 0.00000 -0.00000 0.00001 0.00001 2.06085 R15 2.06645 -0.00000 -0.00001 -0.00001 -0.00001 2.06643 R16 2.06611 -0.00000 -0.00000 -0.00001 -0.00001 2.06610 R17 1.92516 -0.00001 -0.00001 -0.00000 -0.00002 1.92514 R18 1.92702 -0.00001 -0.00001 -0.00002 -0.00003 1.92699 A1 1.92513 0.00001 0.00003 0.00001 0.00004 1.92517 A2 1.90294 -0.00001 0.00001 -0.00002 -0.00002 1.90293 A3 1.91111 -0.00001 -0.00016 0.00009 -0.00007 1.91104 A4 1.99033 0.00000 0.00010 -0.00009 0.00001 1.99035 A5 1.87638 0.00000 0.00001 -0.00001 0.00000 1.87638 A6 1.85553 0.00000 0.00001 0.00002 0.00003 1.85556 A7 1.96436 -0.00002 -0.00011 -0.00009 -0.00020 1.96415 A8 1.91825 -0.00001 -0.00014 -0.00003 -0.00017 1.91808 A9 1.90019 0.00001 -0.00002 0.00005 0.00003 1.90022 A10 1.90063 0.00002 0.00013 0.00004 0.00016 1.90080 A11 1.92379 0.00000 -0.00005 0.00003 -0.00002 1.92377 A12 1.85339 0.00001 0.00021 0.00001 0.00022 1.85361 A13 1.93474 0.00004 0.00012 0.00001 0.00013 1.93488 A14 2.19571 -0.00005 -0.00006 -0.00013 -0.00020 2.19552 A15 2.15256 0.00001 -0.00004 0.00011 0.00007 2.15263 A16 1.97195 -0.00003 -0.00008 -0.00024 -0.00033 1.97162 A17 1.93194 -0.00000 0.00011 -0.00004 0.00008 1.93202 A18 1.95037 -0.00004 -0.00046 -0.00009 -0.00055 1.94982 A19 1.86745 0.00002 0.00031 0.00011 0.00041 1.86786 A20 1.89306 0.00003 -0.00016 0.00016 0.00000 1.89306 A21 1.84266 0.00003 0.00035 0.00012 0.00048 1.84314 A22 1.84281 0.00000 -0.00001 0.00001 0.00000 1.84281 A23 1.93147 0.00001 0.00011 -0.00006 0.00005 1.93151 A24 1.93073 -0.00001 0.00001 -0.00009 -0.00008 1.93065 A25 1.92965 -0.00001 -0.00006 0.00000 -0.00005 1.92960 A26 1.92973 0.00000 -0.00006 0.00007 0.00001 1.92974 A27 1.89938 0.00001 0.00001 0.00006 0.00007 1.89944 A28 1.91704 0.00000 0.00004 -0.00001 0.00003 1.91707 A29 1.91044 0.00001 0.00013 -0.00009 0.00004 1.91048 A30 1.84954 -0.00000 0.00004 0.00000 0.00004 1.84958 A31 2.01262 0.00001 0.00008 -0.00007 0.00001 2.01264 D1 3.09105 -0.00000 -0.00023 0.00097 0.00075 3.09180 D2 -1.07055 -0.00000 -0.00024 0.00094 0.00070 -1.06985 D3 0.95275 0.00000 -0.00008 0.00097 0.00089 0.95364 D4 -0.99395 -0.00000 -0.00008 0.00086 0.00078 -0.99317 D5 1.12764 0.00000 -0.00009 0.00082 0.00073 1.12837 D6 -3.13225 0.00001 0.00007 0.00085 0.00092 -3.13133 D7 1.02951 -0.00001 -0.00016 0.00092 0.00076 1.03027 D8 -3.13209 -0.00000 -0.00017 0.00089 0.00071 -3.13138 D9 -1.10880 0.00000 -0.00001 0.00091 0.00090 -1.10789 D10 -3.11596 0.00001 0.00048 0.00005 0.00053 -3.11543 D11 1.14339 0.00000 0.00033 0.00011 0.00044 1.14382 D12 1.01922 0.00000 0.00038 0.00013 0.00051 1.01973 D13 -1.00462 0.00000 0.00023 0.00019 0.00042 -1.00420 D14 -1.03320 -0.00000 0.00031 0.00016 0.00047 -1.03274 D15 -3.05704 -0.00000 0.00016 0.00022 0.00038 -3.05667 D16 3.03534 0.00001 0.00291 -0.00011 0.00280 3.03814 D17 0.94137 0.00000 0.00250 -0.00007 0.00243 0.94381 D18 -1.10710 -0.00001 0.00228 -0.00014 0.00214 -1.10496 D19 0.90377 0.00002 0.00307 -0.00004 0.00303 0.90680 D20 -1.19020 0.00002 0.00267 0.00001 0.00267 -1.18753 D21 3.04451 0.00001 0.00244 -0.00007 0.00237 3.04688 D22 -1.12288 0.00000 0.00277 -0.00009 0.00268 -1.12020 D23 3.06634 -0.00000 0.00237 -0.00005 0.00232 3.06865 D24 1.01786 -0.00001 0.00214 -0.00012 0.00202 1.01988 D25 2.87617 -0.00003 0.00111 -0.00026 0.00086 2.87702 D26 -1.27645 -0.00003 0.00141 -0.00037 0.00103 -1.27541 D27 0.70379 0.00002 0.00189 -0.00010 0.00179 0.70558 D28 -0.28493 -0.00001 0.00170 -0.00030 0.00140 -0.28353 D29 1.84564 -0.00001 0.00200 -0.00042 0.00158 1.84722 D30 -2.45731 0.00004 0.00249 -0.00015 0.00234 -2.45497 D31 3.10850 0.00004 0.00114 0.00023 0.00137 3.10988 D32 -0.01415 0.00002 0.00057 0.00028 0.00085 -0.01331 D33 3.14077 0.00000 0.00006 -0.00005 0.00001 3.14078 D34 -1.05392 -0.00000 0.00004 -0.00007 -0.00002 -1.05394 D35 1.05257 0.00000 0.00013 -0.00009 0.00004 1.05262 Item Value Threshold Converged? Maximum Force 0.000050 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.006291 0.010000 YES RMS Displacement 0.002067 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4666 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1073 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5296 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5165 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.354 -DE/DX = 0.0 ! ! R10 R(3,8) 1.2119 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1003 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0966 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4365 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0906 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(5,17) 1.0933 -DE/DX = 0.0 ! ! R17 R(6,18) 1.0188 -DE/DX = 0.0 ! ! R18 R(6,19) 1.0197 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.302 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0307 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4985 -DE/DX = 0.0 ! ! A4 A(6,1,9) 114.0377 -DE/DX = 0.0 ! ! A5 A(6,1,10) 107.5085 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.3141 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.5493 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.9076 -DE/DX = 0.0 ! ! A9 A(1,2,12) 108.8727 -DE/DX = 0.0 ! ! A10 A(4,2,11) 108.8983 -DE/DX = 0.0 ! ! A11 A(4,2,12) 110.2249 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1915 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.8525 -DE/DX = 0.0 ! ! A14 A(4,3,8) 125.8052 -DE/DX = 0.0 ! ! A15 A(7,3,8) 123.3324 -DE/DX = 0.0 ! ! A16 A(2,4,3) 112.9844 -DE/DX = 0.0 ! ! A17 A(2,4,13) 110.6921 -DE/DX = 0.0 ! ! A18 A(2,4,14) 111.7482 -DE/DX = 0.0 ! ! A19 A(3,4,13) 106.9968 -DE/DX = 0.0 ! ! A20 A(3,4,14) 108.4641 -DE/DX = 0.0 ! ! A21 A(13,4,14) 105.5766 -DE/DX = 0.0 ! ! A22 A(7,5,15) 105.5854 -DE/DX = 0.0 ! ! A23 A(7,5,16) 110.6648 -DE/DX = 0.0 ! ! A24 A(7,5,17) 110.6225 -DE/DX = 0.0 ! ! A25 A(15,5,16) 110.561 -DE/DX = 0.0 ! ! A26 A(15,5,17) 110.5653 -DE/DX = 0.0 ! ! A27 A(16,5,17) 108.8263 -DE/DX = 0.0 ! ! A28 A(1,6,18) 109.8381 -DE/DX = 0.0 ! ! A29 A(1,6,19) 109.4602 -DE/DX = 0.0 ! ! A30 A(18,6,19) 105.9709 -DE/DX = 0.0 ! ! A31 A(3,7,5) 115.3147 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) 177.1041 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -61.338 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 54.5884 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -56.949 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 64.6089 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) -179.4647 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) 58.9863 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -179.4558 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -63.5294 -DE/DX = 0.0 ! ! D10 D(2,1,6,18) -178.5312 -DE/DX = 0.0 ! ! D11 D(2,1,6,19) 65.5113 -DE/DX = 0.0 ! ! D12 D(9,1,6,18) 58.3969 -DE/DX = 0.0 ! ! D13 D(9,1,6,19) -57.5606 -DE/DX = 0.0 ! ! D14 D(10,1,6,18) -59.1982 -DE/DX = 0.0 ! ! D15 D(10,1,6,19) -175.1556 -DE/DX = 0.0 ! ! D16 D(1,2,4,3) 173.9122 -DE/DX = 0.0 ! ! D17 D(1,2,4,13) 53.9368 -DE/DX = 0.0 ! ! D18 D(1,2,4,14) -63.4321 -DE/DX = 0.0 ! ! D19 D(11,2,4,3) 51.7819 -DE/DX = 0.0 ! ! D20 D(11,2,4,13) -68.1935 -DE/DX = 0.0 ! ! D21 D(11,2,4,14) 174.4376 -DE/DX = 0.0 ! ! D22 D(12,2,4,3) -64.3365 -DE/DX = 0.0 ! ! D23 D(12,2,4,13) 175.6881 -DE/DX = 0.0 ! ! D24 D(12,2,4,14) 58.3192 -DE/DX = 0.0 ! ! D25 D(7,3,4,2) 164.7922 -DE/DX = 0.0 ! ! D26 D(7,3,4,13) -73.1349 -DE/DX = 0.0 ! ! D27 D(7,3,4,14) 40.3241 -DE/DX = 0.0 ! ! D28 D(8,3,4,2) -16.3253 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) 105.7475 -DE/DX = 0.0 ! ! D30 D(8,3,4,14) -140.7935 -DE/DX = 0.0 ! ! D31 D(4,3,7,5) 178.1042 -DE/DX = 0.0 ! ! D32 D(8,3,7,5) -0.811 -DE/DX = 0.0 ! ! D33 D(15,5,7,3) 179.9528 -DE/DX = 0.0 ! ! D34 D(16,5,7,3) -60.3851 -DE/DX = 0.0 ! ! D35 D(17,5,7,3) 60.3081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529466 0.000000 3 C 3.898835 2.539872 0.000000 4 C 2.544267 1.529619 1.516470 0.000000 5 C 6.206736 4.886267 2.358041 3.696418 0.000000 6 N 1.466635 2.459045 4.998338 3.828747 7.344157 7 O 4.904764 3.709557 1.354030 2.365357 1.436512 8 O 4.370574 2.874092 1.211880 2.432828 2.649727 9 H 1.107268 2.160958 4.141906 2.759419 6.376743 10 H 1.098282 2.160290 4.219614 2.779176 6.385579 11 H 2.164785 1.097311 2.714760 2.151999 5.013394 12 H 2.150410 1.095790 2.831232 2.167808 5.024532 13 H 2.759992 2.177095 2.117973 1.100287 4.019087 14 H 2.847524 2.187495 2.134341 1.096551 3.888665 15 H 6.925871 5.710544 3.240719 4.386783 1.090550 16 H 6.483403 5.145434 2.659689 4.047097 1.093516 17 H 6.447410 5.032342 2.658418 4.066548 1.093337 18 H 2.050119 3.348754 5.865127 4.582014 8.200370 19 H 2.046312 2.701935 5.132355 4.126354 7.481389 6 7 8 9 10 6 N 0.000000 7 O 6.134710 0.000000 8 O 5.205169 2.259516 0.000000 9 H 2.167962 5.057534 4.683320 0.000000 10 H 2.080010 5.014727 4.886029 1.765071 0.000000 11 H 2.722647 4.024491 2.645135 2.521983 3.069859 12 H 2.653256 3.966635 2.996656 3.062891 2.500948 13 H 4.138400 2.705280 3.020298 2.515333 3.068012 14 H 4.172425 2.485691 3.201731 3.166828 2.638453 15 H 8.147201 2.023529 3.710479 7.046274 6.982477 16 H 7.579112 2.089988 2.650858 6.538594 6.820902 17 H 7.446104 2.089331 2.639651 6.784002 6.621634 18 H 1.018752 6.931205 6.159433 2.459319 2.361975 19 H 1.019737 6.365031 5.150191 2.449448 2.931593 11 12 13 14 15 11 H 0.000000 12 H 1.753691 0.000000 13 H 2.552166 3.082969 0.000000 14 H 3.077350 2.520441 1.749578 0.000000 15 H 5.944631 5.866426 4.607555 4.375149 0.000000 16 H 5.050388 5.410035 4.192656 4.479886 1.795195 17 H 5.150821 4.940721 4.622160 4.231725 1.795094 18 H 3.659732 3.591274 4.759705 4.811535 8.951240 19 H 2.537444 3.006946 4.345133 4.691777 8.356907 16 17 18 19 16 H 0.000000 17 H 1.778424 0.000000 18 H 8.450575 8.354636 0.000000 19 H 7.575748 7.587537 1.627698 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.658134 -0.529960 0.101592 2 6 0 1.348368 0.229329 -0.115804 3 6 0 -1.183864 0.131713 0.055140 4 6 0 0.116581 -0.645346 0.123733 5 6 0 -3.528599 -0.070999 -0.091429 6 7 0 3.803555 0.332470 -0.207022 7 8 0 -2.240745 -0.706670 -0.061113 8 8 0 -1.293547 1.337109 0.115517 9 1 0 2.669174 -0.944208 1.128392 10 1 0 2.700011 -1.390992 -0.578917 11 1 0 1.303861 1.097071 0.554371 12 1 0 1.335984 0.629951 -1.135659 13 1 0 0.159550 -1.113297 1.118623 14 1 0 0.062948 -1.475880 -0.590243 15 1 0 -4.252797 -0.880665 -0.187759 16 1 0 -3.702643 0.492387 0.829485 17 1 0 -3.600907 0.612168 -0.941982 18 1 0 4.670941 -0.187341 -0.083354 19 1 0 3.839603 1.101582 0.461582 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6483544 0.7317707 0.6825674 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18898 -19.13272 -14.31019 -10.31091 -10.23853 Alpha occ. eigenvalues -- -10.20707 -10.19800 -10.18021 -1.09753 -1.00979 Alpha occ. eigenvalues -- -0.87744 -0.79002 -0.73013 -0.67181 -0.59490 Alpha occ. eigenvalues -- -0.55594 -0.49846 -0.49351 -0.47949 -0.46987 Alpha occ. eigenvalues -- -0.45672 -0.43638 -0.41898 -0.39863 -0.37155 Alpha occ. eigenvalues -- -0.36055 -0.35388 -0.34191 -0.33367 -0.29897 Alpha occ. eigenvalues -- -0.26896 -0.23231 Alpha virt. eigenvalues -- 0.01589 0.08189 0.09908 0.11875 0.12629 Alpha virt. eigenvalues -- 0.13541 0.14436 0.15595 0.16549 0.17013 Alpha virt. eigenvalues -- 0.18049 0.19321 0.21042 0.21885 0.24317 Alpha virt. eigenvalues -- 0.25180 0.28255 0.33918 0.38631 0.50789 Alpha virt. eigenvalues -- 0.51566 0.52721 0.55242 0.55844 0.56538 Alpha virt. eigenvalues -- 0.58844 0.62474 0.64054 0.65389 0.67696 Alpha virt. eigenvalues -- 0.69278 0.72842 0.74395 0.75841 0.79456 Alpha virt. eigenvalues -- 0.81286 0.82294 0.84233 0.84971 0.86291 Alpha virt. eigenvalues -- 0.87768 0.90088 0.91433 0.92038 0.93408 Alpha virt. eigenvalues -- 0.93806 0.95208 0.96169 0.97058 0.98561 Alpha virt. eigenvalues -- 1.03771 1.05607 1.09049 1.11636 1.13607 Alpha virt. eigenvalues -- 1.26590 1.29261 1.35154 1.39925 1.43391 Alpha virt. eigenvalues -- 1.46069 1.50169 1.52458 1.56293 1.61960 Alpha virt. eigenvalues -- 1.64859 1.70485 1.72599 1.80855 1.81953 Alpha virt. eigenvalues -- 1.84251 1.86816 1.90658 1.92109 1.94878 Alpha virt. eigenvalues -- 1.96849 1.98851 2.01844 2.03086 2.03961 Alpha virt. eigenvalues -- 2.09084 2.10925 2.14532 2.19021 2.25237 Alpha virt. eigenvalues -- 2.27026 2.31132 2.31613 2.34578 2.40985 Alpha virt. eigenvalues -- 2.43799 2.47388 2.49723 2.59455 2.60313 Alpha virt. eigenvalues -- 2.67204 2.71602 2.74546 2.79595 2.94861 Alpha virt. eigenvalues -- 3.03858 3.14941 3.78141 3.97263 4.12900 Alpha virt. eigenvalues -- 4.18607 4.26062 4.31110 4.42465 4.56995 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.134594 2 C -0.246584 3 C 0.621465 4 C -0.364899 5 C -0.217500 6 N -0.715220 7 O -0.453759 8 O -0.477504 9 H 0.108796 10 H 0.137432 11 H 0.151267 12 H 0.160870 13 H 0.170134 14 H 0.169087 15 H 0.163049 16 H 0.168259 17 H 0.170548 18 H 0.295700 19 H 0.293452 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.111634 2 C 0.065553 3 C 0.621465 4 C -0.025678 5 C 0.284356 6 N -0.126067 7 O -0.453759 8 O -0.477504 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1646.8522 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1162 Y= -1.9161 Z= 1.2153 Tot= 2.2720 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H11N1O2\MILO\17-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\methyl_4_aminobutyrate_161621\\0,1\ C,1.696603084,-2.1038672122,-0.2283306617\C,1.1908979601,-0.6617142441 ,-0.1673197708\C,-0.8302491354,0.8376420652,0.1759676393\C,-0.33054279 05,-0.5788213195,-0.0328569685\C,-2.7475668262,2.2103184159,0.17257642 96\N,3.1497127632,-2.1256488039,-0.4258568322\O,-2.1645607058,0.914907 3911,-0.0409190757\O,-0.1542225783,1.7856276919,0.5120710351\H,1.35621 34603,-2.6444014435,0.6761032867\H,1.238991941,-2.6168783422,-1.084855 4597\H,1.6516130426,-0.1397824149,0.6808665315\H,1.5210234919,-0.13194 10598,-1.0679382366\H,-0.6778376489,-1.1723144393,0.8260866043\H,-0.83 93481923,-1.0011689066,-0.9075936015\H,-3.8097950384,2.0929813919,-0.0 44686666\H,-2.6005467954,2.5339893777,1.2066945628\H,-2.2982320514,2.9 497297548,-0.4958204442\H,3.4755326904,-3.0887752478,-0.4897723844\H,3 .6098082784,-1.7275239398,0.3924779487\\Version=IA64L-G03RevC.02\State =1-A\HF=-402.3559942\RMSD=5.482e-09\RMSF=3.445e-05\Dipole=-0.5537397,- 0.6343227,0.3000368\PG=C01 [X(C5H11N1O2)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 9 minutes 18.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 14:59:21 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29864.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 30953. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------------------- methyl_4_aminobutyrate_161621 ----------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.696603084,-2.1038672122,-0.2283306617 C,0,1.1908979601,-0.6617142441,-0.1673197708 C,0,-0.8302491354,0.8376420652,0.1759676393 C,0,-0.3305427905,-0.5788213195,-0.0328569685 C,0,-2.7475668262,2.2103184159,0.1725764296 N,0,3.1497127632,-2.1256488039,-0.4258568322 O,0,-2.1645607058,0.9149073911,-0.0409190757 O,0,-0.1542225783,1.7856276919,0.5120710351 H,0,1.3562134603,-2.6444014435,0.6761032867 H,0,1.238991941,-2.6168783422,-1.0848554597 H,0,1.6516130426,-0.1397824149,0.6808665315 H,0,1.5210234919,-0.1319410598,-1.0679382366 H,0,-0.6778376489,-1.1723144393,0.8260866043 H,0,-0.8393481923,-1.0011689066,-0.9075936015 H,0,-3.8097950384,2.0929813919,-0.044686666 H,0,-2.6005467954,2.5339893777,1.2066945628 H,0,-2.2982320514,2.9497297548,-0.4958204442 H,0,3.4755326904,-3.0887752478,-0.4897723844 H,0,3.6098082784,-1.7275239398,0.3924779487 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529466 0.000000 3 C 3.898835 2.539872 0.000000 4 C 2.544267 1.529619 1.516470 0.000000 5 C 6.206736 4.886267 2.358041 3.696418 0.000000 6 N 1.466635 2.459045 4.998338 3.828747 7.344157 7 O 4.904764 3.709557 1.354030 2.365357 1.436512 8 O 4.370574 2.874092 1.211880 2.432828 2.649727 9 H 1.107268 2.160958 4.141906 2.759419 6.376743 10 H 1.098282 2.160290 4.219614 2.779176 6.385579 11 H 2.164785 1.097311 2.714760 2.151999 5.013394 12 H 2.150410 1.095790 2.831232 2.167808 5.024532 13 H 2.759992 2.177095 2.117973 1.100287 4.019087 14 H 2.847524 2.187495 2.134341 1.096551 3.888665 15 H 6.925871 5.710544 3.240719 4.386783 1.090550 16 H 6.483403 5.145434 2.659689 4.047097 1.093516 17 H 6.447410 5.032342 2.658418 4.066548 1.093337 18 H 2.050119 3.348754 5.865127 4.582014 8.200370 19 H 2.046312 2.701935 5.132355 4.126354 7.481389 6 7 8 9 10 6 N 0.000000 7 O 6.134710 0.000000 8 O 5.205169 2.259516 0.000000 9 H 2.167962 5.057534 4.683320 0.000000 10 H 2.080010 5.014727 4.886029 1.765071 0.000000 11 H 2.722647 4.024491 2.645135 2.521983 3.069859 12 H 2.653256 3.966635 2.996656 3.062891 2.500948 13 H 4.138400 2.705280 3.020298 2.515333 3.068012 14 H 4.172425 2.485691 3.201731 3.166828 2.638453 15 H 8.147201 2.023529 3.710479 7.046274 6.982477 16 H 7.579112 2.089988 2.650858 6.538594 6.820902 17 H 7.446104 2.089331 2.639651 6.784002 6.621634 18 H 1.018752 6.931205 6.159433 2.459319 2.361975 19 H 1.019737 6.365031 5.150191 2.449448 2.931593 11 12 13 14 15 11 H 0.000000 12 H 1.753691 0.000000 13 H 2.552166 3.082969 0.000000 14 H 3.077350 2.520441 1.749578 0.000000 15 H 5.944631 5.866426 4.607555 4.375149 0.000000 16 H 5.050388 5.410035 4.192656 4.479886 1.795195 17 H 5.150821 4.940721 4.622160 4.231725 1.795094 18 H 3.659732 3.591274 4.759705 4.811535 8.951240 19 H 2.537444 3.006946 4.345133 4.691777 8.356907 16 17 18 19 16 H 0.000000 17 H 1.778424 0.000000 18 H 8.450575 8.354636 0.000000 19 H 7.575748 7.587537 1.627698 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.658134 -0.529960 0.101592 2 6 0 1.348368 0.229329 -0.115804 3 6 0 -1.183864 0.131713 0.055140 4 6 0 0.116581 -0.645346 0.123733 5 6 0 -3.528599 -0.070999 -0.091429 6 7 0 3.803555 0.332470 -0.207022 7 8 0 -2.240745 -0.706670 -0.061113 8 8 0 -1.293547 1.337109 0.115517 9 1 0 2.669174 -0.944208 1.128392 10 1 0 2.700011 -1.390992 -0.578917 11 1 0 1.303861 1.097071 0.554371 12 1 0 1.335984 0.629951 -1.135659 13 1 0 0.159550 -1.113297 1.118623 14 1 0 0.062948 -1.475880 -0.590243 15 1 0 -4.252797 -0.880665 -0.187759 16 1 0 -3.702643 0.492387 0.829485 17 1 0 -3.600907 0.612168 -0.941982 18 1 0 4.670941 -0.187341 -0.083354 19 1 0 3.839603 1.101582 0.461582 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6483544 0.7317707 0.6825674 127 basis functions, 186 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0481825959 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RPBE+HF-PBE) = -399.733042916 A.U. after 11 cycles Convg = 0.8110D-08 -V/T = 2.0086 S**2 = 0.0000 NROrb= 127 NOA= 32 NOB= 32 NVA= 95 NVB= 95 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.8203 Anisotropy = 37.0787 XX= 184.1556 YX= 16.0617 ZX= -0.6857 XY= 8.5520 YY= 159.1842 ZY= -7.9053 XZ= 0.2601 YZ= -9.6024 ZZ= 151.1211 Eigenvalues: 144.3058 160.6156 189.5394 2 C Isotropic = 180.2592 Anisotropy = 28.7139 XX= 198.6830 YX= -0.8554 ZX= 1.1804 XY= -6.8820 YY= 177.9020 ZY= -4.9588 XZ= -1.4015 YZ= -6.0170 ZZ= 164.1927 Eigenvalues: 162.2128 179.1631 199.4019 3 C Isotropic = 50.2468 Anisotropy = 79.5785 XX= -31.1295 YX= -7.3643 ZX= -9.9908 XY= -35.7868 YY= 79.6839 ZY= -4.5065 XZ= -12.3911 YZ= -2.9106 ZZ= 102.1860 Eigenvalues: -36.1688 83.6101 103.2991 4 C Isotropic = 175.6794 Anisotropy = 42.0095 XX= 203.3157 YX= -0.7733 ZX= -2.3744 XY= -5.3742 YY= 168.0053 ZY= -0.2599 XZ= -2.1836 YZ= -0.4790 ZZ= 155.7173 Eigenvalues: 155.5866 167.7659 203.6857 5 C Isotropic = 158.4651 Anisotropy = 59.5683 XX= 189.2848 YX= -25.7542 ZX= 0.5183 XY= -19.5785 YY= 140.1869 ZY= -1.3529 XZ= 0.9800 YZ= -1.5347 ZZ= 145.9236 Eigenvalues: 131.2447 145.9733 198.1773 6 N Isotropic = 244.8118 Anisotropy = 33.3457 XX= 263.3000 YX= -7.5111 ZX= -8.7789 XY= 0.4272 YY= 251.4805 ZY= 7.4174 XZ= -10.1802 YZ= 8.4256 ZZ= 219.6549 Eigenvalues: 216.2585 251.1347 267.0423 7 O Isotropic = 184.1145 Anisotropy = 152.1567 XX= 173.4353 YX= 52.0739 ZX= -1.2201 XY= 218.4695 YY= 122.3153 ZY= 5.4819 XZ= -5.0092 YZ= 0.2129 ZZ= 256.5930 Eigenvalues: 10.1391 256.6522 285.5523 8 O Isotropic = -73.9028 Anisotropy = 617.4901 XX= -206.1778 YX= -43.3373 ZX= -39.7564 XY= -38.2080 YY= -348.9869 ZY= -41.5569 XZ= -43.0332 YZ= -20.7440 ZZ= 333.4564 Eigenvalues: -362.2133 -197.2524 337.7572 9 H Isotropic = 29.4514 Anisotropy = 7.6553 XX= 29.9786 YX= 0.9465 ZX= 0.2178 XY= 0.7019 YY= 27.3856 ZY= -5.4803 XZ= 1.0680 YZ= -4.6296 ZZ= 30.9899 Eigenvalues: 23.6489 30.1503 34.5549 10 H Isotropic = 29.4321 Anisotropy = 7.2381 XX= 29.9662 YX= 0.3770 ZX= -0.2202 XY= -0.2859 YY= 32.3320 ZY= 4.4650 XZ= -1.6544 YZ= 3.4302 ZZ= 25.9980 Eigenvalues: 23.9789 30.0599 34.2575 11 H Isotropic = 30.2191 Anisotropy = 7.2724 XX= 31.2283 YX= -0.1738 ZX= -0.0443 XY= -0.4587 YY= 32.5754 ZY= 4.7574 XZ= -0.0262 YZ= 4.2375 ZZ= 26.8535 Eigenvalues: 24.3820 31.2079 35.0673 12 H Isotropic = 30.1425 Anisotropy = 7.6404 XX= 30.0599 YX= 0.2554 ZX= 0.4891 XY= 0.5828 YY= 27.2917 ZY= -4.4802 XZ= -0.5266 YZ= -3.7842 ZZ= 33.0759 Eigenvalues: 25.1134 30.0781 35.2361 13 H Isotropic = 29.8076 Anisotropy = 6.5783 XX= 30.6876 YX= 0.3522 ZX= -0.5210 XY= 0.4685 YY= 27.9377 ZY= -4.5936 XZ= -0.0999 YZ= -4.4786 ZZ= 30.7976 Eigenvalues: 24.6079 30.6218 34.1932 14 H Isotropic = 29.7282 Anisotropy = 7.1725 XX= 30.9796 YX= 1.0318 ZX= 0.5231 XY= 1.3375 YY= 31.2023 ZY= 4.7956 XZ= 0.1267 YZ= 4.3157 ZZ= 27.0026 Eigenvalues: 24.0665 30.6082 34.5099 15 H Isotropic = 28.1651 Anisotropy = 9.2194 XX= 33.2861 YX= 3.2527 ZX= 0.7676 XY= 2.0215 YY= 27.0601 ZY= 0.2959 XZ= 0.6076 YZ= 0.4309 ZZ= 24.1492 Eigenvalues: 24.0854 26.0986 34.3114 16 H Isotropic = 28.2318 Anisotropy = 9.7069 XX= 30.3344 YX= -3.3325 ZX= -3.6377 XY= -2.4363 YY= 25.8871 ZY= 2.8916 XZ= -2.9881 YZ= 2.8707 ZZ= 28.4739 Eigenvalues: 23.9115 26.0809 34.7031 17 H Isotropic = 28.1396 Anisotropy = 9.6159 XX= 29.5719 YX= -3.3624 ZX= 3.4137 XY= -2.3720 YY= 26.6514 ZY= -3.5208 XZ= 2.7448 YZ= -3.4778 ZZ= 28.1954 Eigenvalues: 23.8116 26.0570 34.5502 18 H Isotropic = 32.0185 Anisotropy = 16.8878 XX= 41.7282 YX= -5.5254 ZX= -0.3794 XY= -3.4253 YY= 30.2812 ZY= 0.5462 XZ= -0.0594 YZ= 0.4123 ZZ= 24.0461 Eigenvalues: 24.0084 28.7700 43.2770 19 H Isotropic = 32.4463 Anisotropy = 12.9210 XX= 31.8653 YX= 3.2007 ZX= 0.7699 XY= 1.8341 YY= 36.2066 ZY= 7.2456 XZ= 0.6281 YZ= 6.3562 ZZ= 29.2669 Eigenvalues: 25.0216 31.2570 41.0603 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16195 -19.10481 -14.28575 -10.30139 -10.23008 Alpha occ. eigenvalues -- -10.19529 -10.18657 -10.16913 -1.14295 -1.05328 Alpha occ. eigenvalues -- -0.90377 -0.81732 -0.75400 -0.69353 -0.61067 Alpha occ. eigenvalues -- -0.56953 -0.51741 -0.50938 -0.49110 -0.48058 Alpha occ. eigenvalues -- -0.46515 -0.44780 -0.43104 -0.41003 -0.38237 Alpha occ. eigenvalues -- -0.37134 -0.36050 -0.34708 -0.33746 -0.30039 Alpha occ. eigenvalues -- -0.27541 -0.22553 Alpha virt. eigenvalues -- 0.02890 0.12232 0.13597 0.15000 0.15958 Alpha virt. eigenvalues -- 0.16540 0.18107 0.18641 0.20024 0.20302 Alpha virt. eigenvalues -- 0.21790 0.22568 0.24602 0.25055 0.26951 Alpha virt. eigenvalues -- 0.27825 0.31551 0.37268 0.46209 0.68024 Alpha virt. eigenvalues -- 0.69591 0.70434 0.70729 0.71303 0.74959 Alpha virt. eigenvalues -- 0.75611 0.77228 0.80512 0.83165 0.84684 Alpha virt. eigenvalues -- 0.88896 0.92223 0.96287 0.96822 1.00558 Alpha virt. eigenvalues -- 1.01397 1.03424 1.04478 1.06329 1.09150 Alpha virt. eigenvalues -- 1.11599 1.12508 1.13405 1.16117 1.18097 Alpha virt. eigenvalues -- 1.28416 1.32893 1.36307 1.39287 1.50651 Alpha virt. eigenvalues -- 1.57122 1.60074 1.66161 1.67517 1.73455 Alpha virt. eigenvalues -- 1.80867 1.88507 1.95551 1.96854 1.99037 Alpha virt. eigenvalues -- 2.00193 2.02283 2.02774 2.02954 2.06954 Alpha virt. eigenvalues -- 2.09082 2.14839 2.19618 2.22845 2.27609 Alpha virt. eigenvalues -- 2.28949 2.30753 2.35966 2.37068 2.40472 Alpha virt. eigenvalues -- 2.43324 2.46411 2.48822 2.55871 2.58314 Alpha virt. eigenvalues -- 2.59667 2.60518 2.63384 2.67317 2.69435 Alpha virt. eigenvalues -- 2.70986 2.73105 2.82733 2.85697 2.88958 Alpha virt. eigenvalues -- 2.95547 2.98282 3.05653 3.39175 3.40900 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.143624 2 C -0.298668 3 C 0.687108 4 C -0.393514 5 C -0.163545 6 N -0.504606 7 O -0.556303 8 O -0.501641 9 H 0.115591 10 H 0.159305 11 H 0.169304 12 H 0.183781 13 H 0.194905 14 H 0.191497 15 H 0.159300 16 H 0.163921 17 H 0.166339 18 H 0.186362 19 H 0.184489 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.131272 2 C 0.054417 3 C 0.687108 4 C -0.007112 5 C 0.326015 6 N -0.133755 7 O -0.556303 8 O -0.501641 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1646.1659 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1298 Y= -1.7308 Z= 1.2819 Tot= 2.1578 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H11N1O2\MILO\17-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\methyl_4_aminobutyra te_161621\\0,1\C,0,1.696603084,-2.1038672122,-0.2283306617\C,0,1.19089 79601,-0.6617142441,-0.1673197708\C,0,-0.8302491354,0.8376420652,0.175 9676393\C,0,-0.3305427905,-0.5788213195,-0.0328569685\C,0,-2.747566826 2,2.2103184159,0.1725764296\N,0,3.1497127632,-2.1256488039,-0.42585683 22\O,0,-2.1645607058,0.9149073911,-0.0409190757\O,0,-0.1542225783,1.78 56276919,0.5120710351\H,0,1.3562134603,-2.6444014435,0.6761032867\H,0, 1.238991941,-2.6168783422,-1.0848554597\H,0,1.6516130426,-0.1397824149 ,0.6808665315\H,0,1.5210234919,-0.1319410598,-1.0679382366\H,0,-0.6778 376489,-1.1723144393,0.8260866043\H,0,-0.8393481923,-1.0011689066,-0.9 075936015\H,0,-3.8097950384,2.0929813919,-0.044686666\H,0,-2.600546795 4,2.5339893777,1.2066945628\H,0,-2.2982320514,2.9497297548,-0.49582044 42\H,0,3.4755326904,-3.0887752478,-0.4897723844\H,0,3.6098082784,-1.72 75239398,0.3924779487\\Version=IA64L-G03RevC.02\State=1-A\HF=-399.7330 429\RMSD=8.110e-09\Dipole=-0.5137391,-0.5827927,0.342198\PG=C01 [X(C5H 11N1O2)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 37.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 15:00:09 2007.