Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5808.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5809. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- L_proline_3448 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.0398 -0.3588 -0.5087 C 0.4302 -0.4251 -0.4777 C 0.9081 -1.7821 -0.3104 O 1.6244 -2.3137 -1.1482 C 0.7765 0.5456 0.6745 C -0.3439 1.6058 0.6438 C -1.3855 1.0606 -0.3524 O 0.6113 -2.4392 0.6817 H -1.38 -0.692 -1.4136 H 0.8156 -0.0126 -1.4199 H 1.7682 0.986 0.5422 H 0.7629 0.0393 1.6452 H -0.7866 1.7296 1.6364 H 0.0352 2.5778 0.3176 H -2.409 1.1669 0.012 H -1.3072 1.5672 -1.3194 H 0.9195 -3.2553 0.7969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4718 estimate D2E/DX2 ! ! R2 R(1,7) 1.4692 estimate D2E/DX2 ! ! R3 R(1,9) 1.0225 estimate D2E/DX2 ! ! R4 R(2,3) 1.4484 estimate D2E/DX2 ! ! R5 R(2,5) 1.5459 estimate D2E/DX2 ! ! R6 R(2,10) 1.0984 estimate D2E/DX2 ! ! R7 R(3,4) 1.2238 estimate D2E/DX2 ! ! R8 R(3,8) 1.2264 estimate D2E/DX2 ! ! R9 R(5,6) 1.5428 estimate D2E/DX2 ! ! R10 R(5,11) 1.0931 estimate D2E/DX2 ! ! R11 R(5,12) 1.0949 estimate D2E/DX2 ! ! R12 R(6,7) 1.541 estimate D2E/DX2 ! ! R13 R(6,13) 1.0939 estimate D2E/DX2 ! ! R14 R(6,14) 1.0931 estimate D2E/DX2 ! ! R15 R(7,15) 1.0916 estimate D2E/DX2 ! ! R16 R(7,16) 1.0945 estimate D2E/DX2 ! ! R17 R(8,17) 0.8799 estimate D2E/DX2 ! ! A1 A(2,1,7) 106.0383 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.6484 estimate D2E/DX2 ! ! A3 A(7,1,9) 109.309 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.9738 estimate D2E/DX2 ! ! A5 A(1,2,5) 102.1898 estimate D2E/DX2 ! ! A6 A(1,2,10) 108.3887 estimate D2E/DX2 ! ! A7 A(3,2,5) 115.3598 estimate D2E/DX2 ! ! A8 A(3,2,10) 109.5827 estimate D2E/DX2 ! ! A9 A(5,2,10) 108.9616 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4022 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.0352 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.5622 estimate D2E/DX2 ! ! A13 A(2,5,6) 104.7138 estimate D2E/DX2 ! ! A14 A(2,5,11) 111.4693 estimate D2E/DX2 ! ! A15 A(2,5,12) 111.5705 estimate D2E/DX2 ! ! A16 A(6,5,11) 112.3066 estimate D2E/DX2 ! ! A17 A(6,5,12) 109.0499 estimate D2E/DX2 ! ! A18 A(11,5,12) 107.7504 estimate D2E/DX2 ! ! A19 A(5,6,7) 105.106 estimate D2E/DX2 ! ! A20 A(5,6,13) 110.7088 estimate D2E/DX2 ! ! A21 A(5,6,14) 111.4157 estimate D2E/DX2 ! ! A22 A(7,6,13) 110.6775 estimate D2E/DX2 ! ! A23 A(7,6,14) 110.8612 estimate D2E/DX2 ! ! A24 A(13,6,14) 108.0896 estimate D2E/DX2 ! ! A25 A(1,7,6) 104.5683 estimate D2E/DX2 ! ! A26 A(1,7,15) 110.4994 estimate D2E/DX2 ! ! A27 A(1,7,16) 109.6546 estimate D2E/DX2 ! ! A28 A(6,7,15) 112.5507 estimate D2E/DX2 ! ! A29 A(6,7,16) 111.0424 estimate D2E/DX2 ! ! A30 A(15,7,16) 108.478 estimate D2E/DX2 ! ! A31 A(3,8,17) 121.2021 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 166.6281 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 42.5952 estimate D2E/DX2 ! ! D3 D(7,1,2,10) -72.374 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -75.4698 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 160.4974 estimate D2E/DX2 ! ! D6 D(9,1,2,10) 45.5282 estimate D2E/DX2 ! ! D7 D(2,1,7,6) -37.0612 estimate D2E/DX2 ! ! D8 D(2,1,7,15) -158.4064 estimate D2E/DX2 ! ! D9 D(2,1,7,16) 82.0667 estimate D2E/DX2 ! ! D10 D(9,1,7,6) -155.189 estimate D2E/DX2 ! ! D11 D(9,1,7,15) 83.4658 estimate D2E/DX2 ! ! D12 D(9,1,7,16) -36.0611 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 119.9184 estimate D2E/DX2 ! ! D14 D(1,2,3,8) -60.3206 estimate D2E/DX2 ! ! D15 D(5,2,3,4) -123.7723 estimate D2E/DX2 ! ! D16 D(5,2,3,8) 55.9887 estimate D2E/DX2 ! ! D17 D(10,2,3,4) -0.3864 estimate D2E/DX2 ! ! D18 D(10,2,3,8) 179.3746 estimate D2E/DX2 ! ! D19 D(1,2,5,6) -31.0061 estimate D2E/DX2 ! ! D20 D(1,2,5,11) -152.6724 estimate D2E/DX2 ! ! D21 D(1,2,5,12) 86.8133 estimate D2E/DX2 ! ! D22 D(3,2,5,6) -152.7433 estimate D2E/DX2 ! ! D23 D(3,2,5,11) 85.5904 estimate D2E/DX2 ! ! D24 D(3,2,5,12) -34.9239 estimate D2E/DX2 ! ! D25 D(10,2,5,6) 83.5433 estimate D2E/DX2 ! ! D26 D(10,2,5,11) -38.123 estimate D2E/DX2 ! ! D27 D(10,2,5,12) -158.6373 estimate D2E/DX2 ! ! D28 D(2,3,8,17) -178.1912 estimate D2E/DX2 ! ! D29 D(4,3,8,17) 1.5787 estimate D2E/DX2 ! ! D30 D(2,5,6,7) 9.2601 estimate D2E/DX2 ! ! D31 D(2,5,6,13) 128.8017 estimate D2E/DX2 ! ! D32 D(2,5,6,14) -110.8774 estimate D2E/DX2 ! ! D33 D(11,5,6,7) 130.3751 estimate D2E/DX2 ! ! D34 D(11,5,6,13) -110.0834 estimate D2E/DX2 ! ! D35 D(11,5,6,14) 10.2376 estimate D2E/DX2 ! ! D36 D(12,5,6,7) -110.2654 estimate D2E/DX2 ! ! D37 D(12,5,6,13) 9.2762 estimate D2E/DX2 ! ! D38 D(12,5,6,14) 129.5971 estimate D2E/DX2 ! ! D39 D(5,6,7,1) 16.0044 estimate D2E/DX2 ! ! D40 D(5,6,7,15) 135.9849 estimate D2E/DX2 ! ! D41 D(5,6,7,16) -102.1816 estimate D2E/DX2 ! ! D42 D(13,6,7,1) -103.558 estimate D2E/DX2 ! ! D43 D(13,6,7,15) 16.4225 estimate D2E/DX2 ! ! D44 D(13,6,7,16) 138.256 estimate D2E/DX2 ! ! D45 D(14,6,7,1) 136.5085 estimate D2E/DX2 ! ! D46 D(14,6,7,15) -103.511 estimate D2E/DX2 ! ! D47 D(14,6,7,16) 18.3225 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471821 0.000000 3 C 2.420624 1.448388 0.000000 4 O 3.365792 2.332915 1.223762 0.000000 5 C 2.348797 1.545881 2.530916 3.495249 0.000000 6 C 2.381635 2.445720 3.735755 4.737927 1.542810 7 C 1.469229 2.349419 3.652849 4.591154 2.448263 8 O 2.910541 2.331009 1.226431 2.095389 2.989377 9 H 1.022547 2.055230 2.764194 3.424437 3.246892 10 H 2.095865 1.098376 2.090616 2.454188 2.167862 11 H 3.285992 2.195824 3.021436 3.710276 1.093126 12 H 2.836811 2.198422 2.676369 3.752582 1.094890 13 H 3.004493 3.254651 4.358219 5.469478 2.184122 14 H 3.234504 3.131443 4.490553 5.347981 2.192428 15 H 2.115088 3.291706 4.450134 5.452427 3.312451 16 H 2.106707 2.774216 4.140464 4.866721 3.059593 17 H 3.732715 3.142300 1.842976 2.273083 3.805558 6 7 8 9 10 6 C 0.000000 7 C 1.540970 0.000000 8 O 4.156425 4.159949 0.000000 9 H 3.253657 2.048849 3.377612 0.000000 10 H 2.867493 2.671358 3.216652 2.298322 0.000000 11 H 2.203507 3.278978 3.617993 4.068415 2.398851 12 H 2.163731 3.106297 2.663508 3.805664 3.065992 13 H 1.093876 2.182102 4.499386 3.939387 3.865653 14 H 1.093118 2.183846 5.063077 3.961242 3.215292 15 H 2.203734 1.091622 4.751281 2.558649 3.720162 16 H 2.187142 1.094469 4.871990 2.262335 2.648046 17 H 5.024929 5.026023 0.879930 4.092007 3.929389 11 12 13 14 15 11 H 0.000000 12 H 1.767336 0.000000 13 H 2.877015 2.293064 0.000000 14 H 2.363802 2.955681 1.770320 0.000000 15 H 4.214598 3.741627 2.363787 2.838687 0.000000 16 H 3.641625 3.925385 3.005687 2.345873 1.773930 17 H 4.332873 3.405661 5.335238 5.919187 5.590244 16 17 16 H 0.000000 17 H 5.717816 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640310 -1.070567 0.365330 2 6 0 0.101788 -0.092047 -0.445869 3 6 0 1.496683 -0.017408 -0.063082 4 8 0 2.390831 -0.270164 -0.859453 5 6 0 -0.715435 1.201501 -0.225355 6 6 0 -2.165667 0.718079 -0.017049 7 6 0 -2.064033 -0.814412 0.108365 8 8 0 1.823975 0.306736 1.073554 9 1 0 -0.406734 -2.018070 0.059907 10 1 0 0.024884 -0.387279 -1.501025 11 1 0 -0.623208 1.882777 -1.075227 12 1 0 -0.385577 1.738299 0.670092 13 1 0 -2.591450 1.152631 0.892037 14 1 0 -2.804552 0.998255 -0.858616 15 1 0 -2.676317 -1.209452 0.921195 16 1 0 -2.364309 -1.305654 -0.822430 17 1 0 2.670968 0.375621 1.301888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620331 1.3671790 1.2874415 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 396.4661151044 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.109030819 A.U. after 14 cycles Convg = 0.4268D-08 -V/T = 2.0073 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19104 -19.10309 -14.32075 -10.30046 -10.21865 Alpha occ. eigenvalues -- -10.20862 -10.19095 -10.18789 -1.15709 -0.99354 Alpha occ. eigenvalues -- -0.92407 -0.76967 -0.76152 -0.69041 -0.61232 Alpha occ. eigenvalues -- -0.58644 -0.52879 -0.50595 -0.46973 -0.46621 Alpha occ. eigenvalues -- -0.43381 -0.42473 -0.40694 -0.37418 -0.36649 Alpha occ. eigenvalues -- -0.35004 -0.34800 -0.33129 -0.29726 -0.24699 Alpha occ. eigenvalues -- -0.22754 Alpha virt. eigenvalues -- 0.02051 0.07043 0.09227 0.10630 0.13236 Alpha virt. eigenvalues -- 0.14500 0.16071 0.16612 0.18651 0.18735 Alpha virt. eigenvalues -- 0.20103 0.22830 0.24357 0.28207 0.30128 Alpha virt. eigenvalues -- 0.31242 0.36671 0.41350 0.52692 0.53181 Alpha virt. eigenvalues -- 0.56003 0.56855 0.58806 0.60174 0.61277 Alpha virt. eigenvalues -- 0.63790 0.65425 0.66559 0.67297 0.71498 Alpha virt. eigenvalues -- 0.73423 0.77320 0.79992 0.82284 0.82955 Alpha virt. eigenvalues -- 0.84254 0.84444 0.86179 0.86598 0.89759 Alpha virt. eigenvalues -- 0.90396 0.92251 0.94409 0.94875 0.96103 Alpha virt. eigenvalues -- 0.96745 1.01241 1.04507 1.08054 1.09662 Alpha virt. eigenvalues -- 1.14905 1.24937 1.26224 1.27953 1.31552 Alpha virt. eigenvalues -- 1.40446 1.44670 1.46086 1.55326 1.59936 Alpha virt. eigenvalues -- 1.64503 1.72964 1.73392 1.77704 1.80220 Alpha virt. eigenvalues -- 1.82255 1.83168 1.85346 1.87124 1.89780 Alpha virt. eigenvalues -- 1.92194 1.96951 1.99671 2.00527 2.04869 Alpha virt. eigenvalues -- 2.07370 2.09851 2.12257 2.17231 2.18747 Alpha virt. eigenvalues -- 2.22079 2.27506 2.28356 2.34034 2.38886 Alpha virt. eigenvalues -- 2.41179 2.47069 2.52428 2.58140 2.62536 Alpha virt. eigenvalues -- 2.63529 2.70842 2.72403 2.75852 2.90613 Alpha virt. eigenvalues -- 2.91374 2.95266 3.06505 3.18910 3.92887 Alpha virt. eigenvalues -- 3.94540 4.16890 4.22856 4.29673 4.41949 Alpha virt. eigenvalues -- 4.56426 4.69784 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.568506 2 C -0.022709 3 C 0.521959 4 O -0.507126 5 C -0.286083 6 C -0.289601 7 C -0.122702 8 O -0.466526 9 H 0.299894 10 H 0.146483 11 H 0.151857 12 H 0.162745 13 H 0.152475 14 H 0.145140 15 H 0.147408 16 H 0.121935 17 H 0.413357 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.268612 2 C 0.123774 3 C 0.521959 4 O -0.507126 5 C 0.028519 6 C 0.008014 7 C 0.146641 8 O -0.053169 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 991.6328 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6803 Y= 0.5413 Z= 0.9121 Tot= 1.9870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.138827304 RMS 0.020299334 Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00289 0.00784 0.01449 0.02048 0.02121 Eigenvalues --- 0.02533 0.03767 0.03988 0.04437 0.04669 Eigenvalues --- 0.04990 0.05130 0.05483 0.05832 0.06069 Eigenvalues --- 0.06974 0.07023 0.07131 0.08414 0.08688 Eigenvalues --- 0.09656 0.11292 0.13968 0.16000 0.20003 Eigenvalues --- 0.20760 0.25000 0.25000 0.26608 0.27133 Eigenvalues --- 0.28202 0.33623 0.33862 0.34246 0.34254 Eigenvalues --- 0.34301 0.34369 0.34454 0.34455 0.34626 Eigenvalues --- 0.38457 0.43934 0.76986 0.92590 0.93736 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=4.881D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.037D-01. Angle between NR and scaled steps= 24.56 degrees. Angle between quadratic step and forces= 29.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02919723 RMS(Int)= 0.00141244 Iteration 2 RMS(Cart)= 0.00225971 RMS(Int)= 0.00003766 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78134 0.00648 0.00000 0.01405 0.01404 2.79538 R2 2.77644 0.00538 0.00000 0.01136 0.01136 2.78780 R3 1.93233 -0.00321 0.00000 -0.00591 -0.00591 1.92643 R4 2.73706 0.04107 0.00000 0.08411 0.08411 2.82116 R5 2.92129 -0.00002 0.00000 -0.00032 -0.00032 2.92097 R6 2.07563 0.00074 0.00000 0.00167 0.00167 2.07730 R7 2.31257 0.02160 0.00000 0.02075 0.02075 2.33333 R8 2.31762 0.13883 0.00000 0.13484 0.13484 2.45246 R9 2.91549 0.00536 0.00000 0.01423 0.01423 2.92972 R10 2.06571 0.00050 0.00000 0.00112 0.00112 2.06683 R11 2.06904 -0.00074 0.00000 -0.00166 -0.00166 2.06739 R12 2.91201 0.00258 0.00000 0.00698 0.00698 2.91900 R13 2.06713 -0.00026 0.00000 -0.00058 -0.00058 2.06654 R14 2.06569 0.00063 0.00000 0.00142 0.00142 2.06711 R15 2.06287 0.00229 0.00000 0.00509 0.00509 2.06796 R16 2.06825 0.00599 0.00000 0.01341 0.01341 2.08166 R17 1.66283 0.11628 0.00000 0.13311 0.13311 1.79594 A1 1.85072 -0.00135 0.00000 -0.00527 -0.00527 1.84544 A2 1.91373 -0.00038 0.00000 -0.00101 -0.00100 1.91273 A3 1.90780 0.00150 0.00000 0.00807 0.00808 1.91588 A4 1.95431 -0.00009 0.00000 -0.00063 -0.00059 1.95372 A5 1.78355 -0.00009 0.00000 -0.00042 -0.00047 1.78307 A6 1.89174 0.00448 0.00000 0.02906 0.02905 1.92079 A7 2.01341 -0.00040 0.00000 -0.00346 -0.00348 2.00992 A8 1.91258 -0.00417 0.00000 -0.02474 -0.02475 1.88783 A9 1.90174 0.00101 0.00000 0.00475 0.00451 1.90625 A10 2.11887 -0.00380 0.00000 -0.01074 -0.01074 2.10813 A11 2.11246 -0.03486 0.00000 -0.09857 -0.09857 2.01389 A12 2.05185 0.03866 0.00000 0.10931 0.10931 2.16115 A13 1.82760 0.00042 0.00000 -0.00104 -0.00104 1.82656 A14 1.94551 -0.00088 0.00000 -0.00330 -0.00331 1.94219 A15 1.94727 -0.00258 0.00000 -0.01473 -0.01472 1.93256 A16 1.96012 0.00122 0.00000 0.00801 0.00799 1.96811 A17 1.90328 0.00176 0.00000 0.01121 0.01119 1.91447 A18 1.88060 0.00009 0.00000 -0.00003 -0.00018 1.88042 A19 1.83445 -0.00002 0.00000 -0.00067 -0.00070 1.83375 A20 1.93223 -0.00042 0.00000 -0.00213 -0.00211 1.93012 A21 1.94457 0.00101 0.00000 0.00608 0.00608 1.95065 A22 1.93169 0.00002 0.00000 0.00082 0.00081 1.93250 A23 1.93489 0.00033 0.00000 0.00174 0.00175 1.93664 A24 1.88652 -0.00089 0.00000 -0.00558 -0.00557 1.88095 A25 1.82506 -0.00044 0.00000 -0.00197 -0.00199 1.82307 A26 1.92858 -0.00125 0.00000 -0.00576 -0.00576 1.92282 A27 1.91383 0.00442 0.00000 0.02379 0.02383 1.93767 A28 1.96438 0.00052 0.00000 0.00059 0.00056 1.96494 A29 1.93806 -0.00214 0.00000 -0.00974 -0.00977 1.92828 A30 1.89330 -0.00092 0.00000 -0.00584 -0.00588 1.88742 A31 2.11538 -0.03308 0.00000 -0.12546 -0.12546 1.98991 D1 2.90821 0.00104 0.00000 0.00616 0.00614 2.91435 D2 0.74343 0.00162 0.00000 0.01092 0.01094 0.75437 D3 -1.26316 -0.00123 0.00000 -0.00566 -0.00571 -1.26887 D4 -1.31720 0.00186 0.00000 0.01222 0.01222 -1.30498 D5 2.80121 0.00244 0.00000 0.01698 0.01702 2.81822 D6 0.79462 -0.00041 0.00000 0.00041 0.00037 0.79499 D7 -0.64684 -0.00117 0.00000 -0.00894 -0.00895 -0.65579 D8 -2.76471 -0.00086 0.00000 -0.00541 -0.00541 -2.77012 D9 1.43233 -0.00174 0.00000 -0.00964 -0.00963 1.42270 D10 -2.70856 -0.00075 0.00000 -0.00899 -0.00899 -2.71755 D11 1.45675 -0.00044 0.00000 -0.00545 -0.00545 1.45130 D12 -0.62938 -0.00132 0.00000 -0.00968 -0.00967 -0.63905 D13 2.09297 0.00104 0.00000 0.00740 0.00738 2.10035 D14 -1.05279 0.00101 0.00000 0.00708 0.00708 -1.04572 D15 -2.16023 0.00059 0.00000 0.00404 0.00396 -2.15627 D16 0.97719 0.00056 0.00000 0.00371 0.00366 0.98085 D17 -0.00674 -0.00172 0.00000 -0.01204 -0.01197 -0.01872 D18 3.13068 -0.00174 0.00000 -0.01236 -0.01228 3.11840 D19 -0.54116 -0.00124 0.00000 -0.00734 -0.00736 -0.54852 D20 -2.66464 -0.00248 0.00000 -0.01455 -0.01453 -2.67917 D21 1.51518 -0.00021 0.00000 -0.00208 -0.00210 1.51308 D22 -2.66587 -0.00085 0.00000 -0.00439 -0.00441 -2.67029 D23 1.49383 -0.00209 0.00000 -0.01159 -0.01158 1.48225 D24 -0.60954 0.00018 0.00000 0.00088 0.00085 -0.60869 D25 1.45810 0.00417 0.00000 0.02713 0.02714 1.48525 D26 -0.66537 0.00293 0.00000 0.01992 0.01997 -0.64540 D27 -2.76874 0.00520 0.00000 0.03239 0.03240 -2.73634 D28 -3.11002 -0.00083 0.00000 -0.00588 -0.00586 -3.11588 D29 0.02755 -0.00094 0.00000 -0.00645 -0.00647 0.02108 D30 0.16162 0.00031 0.00000 0.00123 0.00124 0.16286 D31 2.24801 0.00010 0.00000 0.00069 0.00070 2.24871 D32 -1.93518 -0.00063 0.00000 -0.00374 -0.00374 -1.93891 D33 2.27547 0.00018 0.00000 0.00100 0.00099 2.27646 D34 -1.92132 -0.00003 0.00000 0.00046 0.00044 -1.92088 D35 0.17868 -0.00076 0.00000 -0.00397 -0.00399 0.17469 D36 -1.92449 0.00222 0.00000 0.01344 0.01348 -1.91101 D37 0.16190 0.00202 0.00000 0.01291 0.01294 0.17484 D38 2.26190 0.00129 0.00000 0.00847 0.00851 2.27040 D39 0.27933 0.00111 0.00000 0.00596 0.00596 0.28529 D40 2.37338 -0.00040 0.00000 -0.00193 -0.00194 2.37145 D41 -1.78341 -0.00278 0.00000 -0.01617 -0.01614 -1.79955 D42 -1.80743 0.00161 0.00000 0.00846 0.00846 -1.79897 D43 0.28663 0.00010 0.00000 0.00057 0.00056 0.28718 D44 2.41302 -0.00229 0.00000 -0.01367 -0.01364 2.39938 D45 2.38252 0.00249 0.00000 0.01377 0.01378 2.39630 D46 -1.80661 0.00098 0.00000 0.00589 0.00587 -1.80073 D47 0.31979 -0.00140 0.00000 -0.00835 -0.00833 0.31146 Item Value Threshold Converged? Maximum Force 0.138827 0.002500 NO RMS Force 0.020299 0.001667 NO Maximum Displacement 0.127027 0.010000 NO RMS Displacement 0.028614 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479251 0.000000 3 C 2.463163 1.492895 0.000000 4 O 3.412894 2.374942 1.234742 0.000000 5 C 2.353906 1.545710 2.565169 3.530225 0.000000 6 C 2.387445 2.450566 3.782275 4.783511 1.550341 7 C 1.475239 2.355462 3.702032 4.639632 2.456525 8 O 2.900847 2.360995 1.297784 2.234467 2.971843 9 H 1.019421 2.058805 2.792892 3.462759 3.250530 10 H 2.124072 1.099258 2.111947 2.467723 2.171705 11 H 3.293857 2.193743 3.043630 3.731947 1.093719 12 H 2.829373 2.187022 2.682698 3.767050 1.094013 13 H 3.006206 3.257995 4.399221 5.512638 2.189016 14 H 3.246270 3.141656 4.542550 5.398008 2.204018 15 H 2.118287 3.299600 4.498112 5.502364 3.322737 16 H 2.134382 2.795076 4.206869 4.931074 3.074096 17 H 3.780490 3.212064 1.895071 2.377185 3.847945 6 7 8 9 10 6 C 0.000000 7 C 1.544666 0.000000 8 O 4.127955 4.143602 0.000000 9 H 3.261620 2.057426 3.380299 0.000000 10 H 2.889666 2.702092 3.261254 2.330417 0.000000 11 H 2.216307 3.291502 3.615507 4.076821 2.395141 12 H 2.177937 3.113795 2.592979 3.792391 3.056546 13 H 1.093566 2.185722 4.442479 3.941762 3.884774 14 H 1.093867 2.188937 5.051337 3.979115 3.245220 15 H 2.209478 1.094318 4.716715 2.563025 3.752825 16 H 2.188667 1.101566 4.893620 2.302438 2.696677 17 H 5.067005 5.075904 0.950369 4.136578 3.997679 11 12 13 14 15 11 H 0.000000 12 H 1.766994 0.000000 13 H 2.886856 2.310486 0.000000 14 H 2.385692 2.973915 1.767090 0.000000 15 H 4.229611 3.752577 2.369846 2.843697 0.000000 16 H 3.659216 3.939236 3.005940 2.343213 1.778102 17 H 4.375405 3.405275 5.356373 5.972674 5.627033 16 17 16 H 0.000000 17 H 5.797467 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.645542 -1.061502 0.401299 2 6 0 0.097933 -0.114714 -0.458365 3 6 0 1.538310 -0.026939 -0.075817 4 8 0 2.425758 -0.313219 -0.885180 5 6 0 -0.710163 1.190783 -0.279812 6 6 0 -2.169298 0.720410 -0.049091 7 6 0 -2.073892 -0.810803 0.130564 8 8 0 1.768350 0.368262 1.138737 9 1 0 -0.408006 -2.018160 0.141298 10 1 0 0.041143 -0.434704 -1.508484 11 1 0 -0.608623 1.842884 -1.151979 12 1 0 -0.359428 1.746715 0.594710 13 1 0 -2.587677 1.189701 0.845679 14 1 0 -2.816079 0.975795 -0.893483 15 1 0 -2.685140 -1.175287 0.961864 16 1 0 -2.398865 -1.327489 -0.786429 17 1 0 2.691271 0.438286 1.354407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747618 1.3443919 1.2791852 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 391.7044615782 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.139818991 A.U. after 13 cycles Convg = 0.4302D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038553292 RMS 0.005894078 Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00291 0.00791 0.01449 0.02116 0.02123 Eigenvalues --- 0.02523 0.03767 0.03988 0.04439 0.04730 Eigenvalues --- 0.05017 0.05160 0.05486 0.05876 0.06061 Eigenvalues --- 0.06965 0.07020 0.07042 0.08346 0.08676 Eigenvalues --- 0.09638 0.11288 0.13965 0.15310 0.19941 Eigenvalues --- 0.20713 0.24499 0.26607 0.27110 0.28120 Eigenvalues --- 0.28201 0.33654 0.33861 0.34252 0.34273 Eigenvalues --- 0.34351 0.34369 0.34454 0.34456 0.34629 Eigenvalues --- 0.37714 0.43938 0.69753 0.85030 1.00331 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.31777 -0.31777 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02876561 RMS(Int)= 0.00144341 Iteration 2 RMS(Cart)= 0.00164463 RMS(Int)= 0.00015606 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00015603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015603 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79538 -0.00050 0.00446 -0.00850 -0.00406 2.79132 R2 2.78780 0.00024 0.00361 -0.00549 -0.00194 2.78586 R3 1.92643 -0.00048 -0.00188 0.00038 -0.00149 1.92493 R4 2.82116 0.01433 0.02673 0.02228 0.04900 2.87017 R5 2.92097 -0.00066 -0.00010 -0.00262 -0.00266 2.91831 R6 2.07730 0.00054 0.00053 0.00156 0.00209 2.07938 R7 2.33333 -0.02191 0.00659 -0.03637 -0.02977 2.30355 R8 2.45246 0.03855 0.04285 0.01862 0.06147 2.51393 R9 2.92972 0.00065 0.00452 0.00201 0.00658 2.93630 R10 2.06683 0.00017 0.00036 0.00028 0.00063 2.06746 R11 2.06739 -0.00057 -0.00053 -0.00164 -0.00216 2.06522 R12 2.91900 0.00075 0.00222 0.00248 0.00467 2.92366 R13 2.06654 0.00001 -0.00019 0.00022 0.00004 2.06658 R14 2.06711 0.00007 0.00045 -0.00020 0.00025 2.06736 R15 2.06796 0.00048 0.00162 0.00016 0.00178 2.06974 R16 2.08166 0.00143 0.00426 0.00106 0.00532 2.08698 R17 1.79594 0.02247 0.04230 0.00172 0.04402 1.83996 A1 1.84544 -0.00084 -0.00168 -0.01121 -0.01315 1.83229 A2 1.91273 0.00008 -0.00032 0.01594 0.01569 1.92842 A3 1.91588 0.00087 0.00257 0.01975 0.02243 1.93831 A4 1.95372 -0.00035 -0.00019 -0.00314 -0.00314 1.95058 A5 1.78307 0.00064 -0.00015 0.00027 -0.00021 1.78286 A6 1.92079 0.00262 0.00923 0.04764 0.05673 1.97751 A7 2.00992 -0.00061 -0.00111 -0.00731 -0.00847 2.00145 A8 1.88783 -0.00269 -0.00786 -0.04011 -0.04794 1.83989 A9 1.90625 0.00081 0.00143 0.00927 0.00964 1.91590 A10 2.10813 0.01027 -0.00341 0.05804 0.05463 2.16276 A11 2.01389 -0.00715 -0.03132 -0.00173 -0.03305 1.98084 A12 2.16115 -0.00311 0.03473 -0.05632 -0.02158 2.13957 A13 1.82656 -0.00046 -0.00033 -0.00806 -0.00846 1.81810 A14 1.94219 -0.00009 -0.00105 0.00241 0.00138 1.94357 A15 1.93256 -0.00132 -0.00468 -0.01838 -0.02292 1.90963 A16 1.96811 0.00066 0.00254 0.00564 0.00815 1.97626 A17 1.91447 0.00113 0.00356 0.01322 0.01660 1.93107 A18 1.88042 0.00005 -0.00006 0.00452 0.00420 1.88462 A19 1.83375 -0.00036 -0.00022 -0.00207 -0.00249 1.83126 A20 1.93012 -0.00025 -0.00067 -0.00027 -0.00087 1.92925 A21 1.95065 0.00060 0.00193 0.00199 0.00396 1.95461 A22 1.93250 0.00036 0.00026 0.00946 0.00974 1.94224 A23 1.93664 0.00024 0.00056 -0.00195 -0.00129 1.93534 A24 1.88095 -0.00055 -0.00177 -0.00671 -0.00851 1.87244 A25 1.82307 -0.00002 -0.00063 -0.00692 -0.00789 1.81517 A26 1.92282 -0.00074 -0.00183 -0.00497 -0.00671 1.91611 A27 1.93767 0.00213 0.00757 0.02309 0.03081 1.96848 A28 1.96494 0.00014 0.00018 0.00219 0.00240 1.96734 A29 1.92828 -0.00087 -0.00311 -0.00488 -0.00790 1.92038 A30 1.88742 -0.00057 -0.00187 -0.00760 -0.00955 1.87787 A31 1.98991 -0.01922 -0.03987 -0.10323 -0.14310 1.84682 D1 2.91435 0.00076 0.00195 0.02136 0.02330 2.93765 D2 0.75437 0.00127 0.00348 0.03163 0.03522 0.78959 D3 -1.26887 -0.00108 -0.00181 0.00102 -0.00108 -1.26996 D4 -1.30498 0.00136 0.00388 0.04655 0.05046 -1.25452 D5 2.81822 0.00186 0.00541 0.05682 0.06238 2.88060 D6 0.79499 -0.00048 0.00012 0.02622 0.02607 0.82106 D7 -0.65579 -0.00090 -0.00285 -0.03641 -0.03924 -0.69503 D8 -2.77012 -0.00068 -0.00172 -0.03237 -0.03407 -2.80420 D9 1.42270 -0.00086 -0.00306 -0.03448 -0.03758 1.38513 D10 -2.71755 -0.00097 -0.00286 -0.05907 -0.06190 -2.77945 D11 1.45130 -0.00074 -0.00173 -0.05502 -0.05673 1.39457 D12 -0.63905 -0.00092 -0.00307 -0.05714 -0.06024 -0.69929 D13 2.10035 0.00037 0.00235 0.01313 0.01546 2.11581 D14 -1.04572 0.00034 0.00225 0.01249 0.01472 -1.03100 D15 -2.15627 0.00054 0.00126 0.00626 0.00727 -2.14900 D16 0.98085 0.00051 0.00116 0.00562 0.00653 0.98738 D17 -0.01872 -0.00088 -0.00380 -0.01742 -0.02095 -0.03967 D18 3.11840 -0.00091 -0.00390 -0.01806 -0.02169 3.09671 D19 -0.54852 -0.00093 -0.00234 -0.01099 -0.01337 -0.56189 D20 -2.67917 -0.00139 -0.00462 -0.01409 -0.01868 -2.69785 D21 1.51308 -0.00051 -0.00067 -0.00914 -0.00979 1.50329 D22 -2.67029 -0.00062 -0.00140 -0.00335 -0.00485 -2.67514 D23 1.48225 -0.00107 -0.00368 -0.00646 -0.01016 1.47209 D24 -0.60869 -0.00019 0.00027 -0.00150 -0.00126 -0.60996 D25 1.48525 0.00271 0.00863 0.04718 0.05584 1.54108 D26 -0.64540 0.00225 0.00635 0.04408 0.05053 -0.59487 D27 -2.73634 0.00313 0.01030 0.04903 0.05942 -2.67692 D28 -3.11588 -0.00071 -0.00186 -0.01677 -0.01863 -3.13451 D29 0.02108 -0.00071 -0.00206 -0.01709 -0.01914 0.00194 D30 0.16286 0.00002 0.00039 -0.01248 -0.01206 0.15080 D31 2.24871 0.00010 0.00022 -0.00259 -0.00238 2.24633 D32 -1.93891 -0.00037 -0.00119 -0.00994 -0.01111 -1.95002 D33 2.27646 -0.00002 0.00031 -0.01163 -0.01135 2.26511 D34 -1.92088 0.00006 0.00014 -0.00173 -0.00168 -1.92255 D35 0.17469 -0.00041 -0.00127 -0.00908 -0.01040 0.16428 D36 -1.91101 0.00125 0.00428 0.00696 0.01139 -1.89962 D37 0.17484 0.00134 0.00411 0.01686 0.02106 0.19590 D38 2.27040 0.00086 0.00270 0.00951 0.01234 2.28274 D39 0.28529 0.00062 0.00190 0.02947 0.03139 0.31668 D40 2.37145 -0.00021 -0.00062 0.02033 0.01967 2.39112 D41 -1.79955 -0.00145 -0.00513 0.00863 0.00355 -1.79599 D42 -1.79897 0.00094 0.00269 0.02606 0.02879 -1.77018 D43 0.28718 0.00011 0.00018 0.01692 0.01707 0.30426 D44 2.39938 -0.00113 -0.00434 0.00522 0.00095 2.40033 D45 2.39630 0.00124 0.00438 0.02955 0.03393 2.43023 D46 -1.80073 0.00042 0.00187 0.02041 0.02222 -1.77852 D47 0.31146 -0.00082 -0.00265 0.00871 0.00610 0.31756 Item Value Threshold Converged? Maximum Force 0.038553 0.002500 NO RMS Force 0.005894 0.001667 NO Maximum Displacement 0.141461 0.010000 NO RMS Displacement 0.028963 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477102 0.000000 3 C 2.480334 1.518827 0.000000 4 O 3.447890 2.420522 1.218986 0.000000 5 C 2.350947 1.544302 2.578771 3.553982 0.000000 6 C 2.381307 2.444180 3.799447 4.817144 1.553823 7 C 1.474214 2.341165 3.716837 4.672572 2.458900 8 O 2.897086 2.384853 1.330313 2.236624 2.971236 9 H 1.018631 2.067080 2.794157 3.498845 3.260867 10 H 2.163003 1.100362 2.099114 2.492380 2.178390 11 H 3.295449 2.193738 3.050541 3.757321 1.094054 12 H 2.805058 2.168225 2.663640 3.740713 1.092869 13 H 2.992547 3.251148 4.413249 5.532978 2.191477 14 H 3.250767 3.142964 4.566322 5.449471 2.210038 15 H 2.113289 3.291228 4.520150 5.534144 3.333470 16 H 2.157321 2.784248 4.225330 4.980530 3.071602 17 H 3.772797 3.205089 1.850337 2.254019 3.852670 6 7 8 9 10 6 C 0.000000 7 C 1.547136 0.000000 8 O 4.121899 4.144915 0.000000 9 H 3.275708 2.071233 3.352773 0.000000 10 H 2.919762 2.730692 3.268483 2.401202 0.000000 11 H 2.225400 3.294155 3.617383 4.100404 2.392065 12 H 2.192261 3.119663 2.549419 3.764154 3.039808 13 H 1.093586 2.194943 4.423664 3.936916 3.910779 14 H 1.093997 2.190285 5.053752 4.017016 3.287170 15 H 2.214089 1.095259 4.722843 2.551577 3.782035 16 H 2.187173 1.104383 4.906996 2.366923 2.730846 17 H 5.078825 5.082533 0.973662 4.083252 3.944142 11 12 13 14 15 11 H 0.000000 12 H 1.769044 0.000000 13 H 2.895031 2.331360 0.000000 14 H 2.400768 2.991169 1.761710 0.000000 15 H 4.239484 3.773957 2.387004 2.839332 0.000000 16 H 3.653488 3.940595 3.011301 2.338275 1.774967 17 H 4.367042 3.398278 5.378942 5.983268 5.654713 16 17 16 H 0.000000 17 H 5.797996 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.655504 -1.062028 0.390641 2 6 0 0.078248 -0.114568 -0.472932 3 6 0 1.547982 -0.033717 -0.098526 4 8 0 2.460368 -0.287434 -0.866060 5 6 0 -0.713128 1.195064 -0.264468 6 6 0 -2.174712 0.722965 -0.029395 7 6 0 -2.080117 -0.815642 0.102406 8 8 0 1.754740 0.350266 1.158272 9 1 0 -0.397476 -2.021697 0.166887 10 1 0 0.062399 -0.393686 -1.537187 11 1 0 -0.608778 1.864684 -1.123347 12 1 0 -0.329644 1.714820 0.617096 13 1 0 -2.582419 1.174861 0.879173 14 1 0 -2.833902 1.003823 -0.856086 15 1 0 -2.696745 -1.209094 0.917609 16 1 0 -2.416694 -1.296814 -0.832929 17 1 0 2.721287 0.370028 1.274096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3879099 1.3325123 1.2689505 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6008140717 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.145490747 A.U. after 12 cycles Convg = 0.6358D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017165148 RMS 0.001965740 Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.90D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00293 0.00813 0.01449 0.02067 0.02070 Eigenvalues --- 0.02505 0.03739 0.03983 0.04467 0.04833 Eigenvalues --- 0.05093 0.05269 0.05481 0.05953 0.06036 Eigenvalues --- 0.06893 0.06948 0.07025 0.08234 0.08658 Eigenvalues --- 0.09586 0.11269 0.13912 0.15868 0.19743 Eigenvalues --- 0.20600 0.24272 0.26578 0.27066 0.28153 Eigenvalues --- 0.28205 0.33416 0.33837 0.34147 0.34257 Eigenvalues --- 0.34368 0.34402 0.34455 0.34458 0.34635 Eigenvalues --- 0.37237 0.43943 0.60375 0.83736 1.00948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.05698 0.00713 -0.06411 Cosine: 0.983 > 0.840 Length: 0.914 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01013890 RMS(Int)= 0.00007572 Iteration 2 RMS(Cart)= 0.00008081 RMS(Int)= 0.00002504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002504 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79132 -0.00399 0.00067 -0.01366 -0.01298 2.77834 R2 2.78586 -0.00161 0.00062 -0.00613 -0.00550 2.78036 R3 1.92493 0.00020 -0.00046 0.00075 0.00029 1.92522 R4 2.87017 0.00150 0.00818 0.00094 0.00912 2.87929 R5 2.91831 0.00018 -0.00017 0.00173 0.00156 2.91987 R6 2.07938 0.00108 0.00023 0.00330 0.00353 2.08291 R7 2.30355 -0.00612 -0.00037 -0.00882 -0.00919 2.29436 R8 2.51393 0.01717 0.01215 0.01480 0.02695 2.54087 R9 2.93630 -0.00070 0.00129 -0.00202 -0.00075 2.93555 R10 2.06746 -0.00017 0.00011 -0.00056 -0.00045 2.06701 R11 2.06522 -0.00013 -0.00023 -0.00037 -0.00060 2.06463 R12 2.92366 -0.00038 0.00071 -0.00199 -0.00128 2.92238 R13 2.06658 0.00002 -0.00004 0.00010 0.00007 2.06665 R14 2.06736 0.00005 0.00010 0.00007 0.00018 2.06753 R15 2.06974 0.00005 0.00043 -0.00009 0.00034 2.07008 R16 2.08698 -0.00020 0.00116 -0.00122 -0.00006 2.08692 R17 1.83996 0.00232 0.01104 -0.00208 0.00897 1.84892 A1 1.83229 0.00092 -0.00109 0.00425 0.00310 1.83540 A2 1.92842 -0.00001 0.00083 0.01018 0.01094 1.93936 A3 1.93831 -0.00008 0.00180 0.00561 0.00732 1.94563 A4 1.95058 0.00022 -0.00022 0.00063 0.00043 1.95101 A5 1.78286 0.00025 -0.00004 -0.00070 -0.00078 1.78208 A6 1.97751 -0.00045 0.00509 -0.00680 -0.00172 1.97579 A7 2.00145 -0.00070 -0.00071 -0.00409 -0.00481 1.99664 A8 1.83989 0.00028 -0.00432 0.00518 0.00087 1.84077 A9 1.91590 0.00036 0.00084 0.00523 0.00594 1.92184 A10 2.16276 -0.00006 0.00242 0.00223 0.00466 2.16742 A11 1.98084 0.00014 -0.00820 0.00575 -0.00245 1.97839 A12 2.13957 -0.00009 0.00578 -0.00798 -0.00220 2.13737 A13 1.81810 -0.00051 -0.00055 -0.00047 -0.00105 1.81705 A14 1.94357 0.00034 -0.00013 0.00201 0.00188 1.94545 A15 1.90963 0.00009 -0.00225 0.00115 -0.00108 1.90855 A16 1.97626 0.00005 0.00098 -0.00157 -0.00059 1.97567 A17 1.93107 0.00001 0.00166 -0.00330 -0.00166 1.92941 A18 1.88462 0.00002 0.00023 0.00212 0.00230 1.88693 A19 1.83126 -0.00023 -0.00019 -0.00064 -0.00088 1.83038 A20 1.92925 -0.00005 -0.00019 0.00049 0.00032 1.92957 A21 1.95461 0.00017 0.00062 -0.00088 -0.00025 1.95436 A22 1.94224 0.00010 0.00061 -0.00039 0.00023 1.94248 A23 1.93534 0.00001 0.00004 0.00016 0.00021 1.93555 A24 1.87244 -0.00000 -0.00084 0.00121 0.00036 1.87279 A25 1.81517 -0.00024 -0.00058 -0.00380 -0.00442 1.81075 A26 1.91611 0.00043 -0.00075 0.00502 0.00429 1.92040 A27 1.96848 -0.00035 0.00328 -0.00586 -0.00259 1.96589 A28 1.96734 0.00001 0.00017 0.00432 0.00449 1.97183 A29 1.92038 0.00017 -0.00108 -0.00145 -0.00253 1.91785 A30 1.87787 -0.00002 -0.00092 0.00162 0.00070 1.87857 A31 1.84682 0.00116 -0.01620 0.01220 -0.00400 1.84282 D1 2.93765 -0.00048 0.00172 -0.00381 -0.00210 2.93555 D2 0.78959 0.00009 0.00271 0.00119 0.00390 0.79349 D3 -1.26996 -0.00027 -0.00043 -0.00138 -0.00186 -1.27182 D4 -1.25452 -0.00004 0.00366 0.01066 0.01434 -1.24018 D5 2.88060 0.00054 0.00465 0.01565 0.02034 2.90095 D6 0.82106 0.00017 0.00151 0.01308 0.01458 0.83564 D7 -0.69503 -0.00006 -0.00281 -0.00871 -0.01152 -0.70656 D8 -2.80420 -0.00014 -0.00229 -0.01417 -0.01646 -2.82066 D9 1.38513 -0.00018 -0.00276 -0.01586 -0.01861 1.36652 D10 -2.77945 -0.00055 -0.00410 -0.02632 -0.03044 -2.80989 D11 1.39457 -0.00064 -0.00358 -0.03178 -0.03537 1.35920 D12 -0.69929 -0.00068 -0.00405 -0.03346 -0.03752 -0.73681 D13 2.11581 -0.00005 0.00135 0.00240 0.00375 2.11956 D14 -1.03100 -0.00002 0.00129 0.00398 0.00527 -1.02573 D15 -2.14900 -0.00004 0.00067 -0.00077 -0.00014 -2.14914 D16 0.98738 -0.00001 0.00061 0.00081 0.00139 0.98876 D17 -0.03967 0.00019 -0.00196 0.00696 0.00503 -0.03463 D18 3.09671 0.00022 -0.00202 0.00855 0.00656 3.10327 D19 -0.56189 0.00015 -0.00123 0.00794 0.00671 -0.55519 D20 -2.69785 0.00023 -0.00200 0.00902 0.00704 -2.69081 D21 1.50329 -0.00007 -0.00069 0.00439 0.00370 1.50699 D22 -2.67514 0.00008 -0.00056 0.00980 0.00923 -2.66591 D23 1.47209 0.00016 -0.00132 0.01088 0.00956 1.48165 D24 -0.60996 -0.00014 -0.00002 0.00625 0.00622 -0.60373 D25 1.54108 -0.00007 0.00492 0.00209 0.00703 1.54811 D26 -0.59487 0.00001 0.00416 0.00318 0.00736 -0.58751 D27 -2.67692 -0.00029 0.00546 -0.00145 0.00403 -2.67290 D28 -3.13451 -0.00020 -0.00144 -0.00531 -0.00674 -3.14126 D29 0.00194 -0.00017 -0.00151 -0.00371 -0.00522 -0.00328 D30 0.15080 -0.00017 -0.00061 -0.01198 -0.01259 0.13821 D31 2.24633 -0.00022 -0.00009 -0.01256 -0.01266 2.23367 D32 -1.95002 -0.00014 -0.00087 -0.01128 -0.01216 -1.96218 D33 2.26511 -0.00006 -0.00058 -0.01071 -0.01130 2.25380 D34 -1.92255 -0.00011 -0.00007 -0.01129 -0.01138 -1.93393 D35 0.16428 -0.00003 -0.00085 -0.01001 -0.01087 0.15341 D36 -1.89962 0.00001 0.00151 -0.01148 -0.00995 -1.90957 D37 0.19590 -0.00004 0.00203 -0.01206 -0.01002 0.18589 D38 2.28274 0.00004 0.00125 -0.01078 -0.00951 2.27323 D39 0.31668 -0.00043 0.00217 0.01021 0.01237 0.32905 D40 2.39112 -0.00007 0.00100 0.01613 0.01711 2.40823 D41 -1.79599 0.00003 -0.00083 0.02005 0.01921 -1.77678 D42 -1.77018 -0.00029 0.00218 0.01020 0.01239 -1.75779 D43 0.30426 0.00008 0.00101 0.01612 0.01713 0.32139 D44 2.40033 0.00018 -0.00082 0.02005 0.01924 2.41957 D45 2.43023 -0.00036 0.00282 0.00884 0.01165 2.44188 D46 -1.77852 0.00001 0.00164 0.01476 0.01639 -1.76213 D47 0.31756 0.00011 -0.00019 0.01868 0.01849 0.33605 Item Value Threshold Converged? Maximum Force 0.017165 0.002500 NO RMS Force 0.001966 0.001667 NO Maximum Displacement 0.034941 0.010000 NO RMS Displacement 0.010153 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470234 0.000000 3 C 2.479076 1.523654 0.000000 4 O 3.445809 2.423710 1.214125 0.000000 5 C 2.345598 1.545128 2.579530 3.552850 0.000000 6 C 2.374400 2.443515 3.798787 4.817538 1.553427 7 C 1.471305 2.336185 3.716259 4.671830 2.457214 8 O 2.900338 2.398664 1.344572 2.243751 2.976021 9 H 1.018784 2.068522 2.793761 3.502061 3.262779 10 H 2.157200 1.102229 2.105290 2.500709 2.184864 11 H 3.288828 2.195639 3.056104 3.762642 1.093816 12 H 2.801533 2.167923 2.658418 3.730545 1.092553 13 H 2.980177 3.246173 4.404411 5.524127 2.191387 14 H 3.248063 3.147739 4.572223 5.459670 2.209581 15 H 2.113964 3.289709 4.523246 5.534461 3.339365 16 H 2.152931 2.769145 4.217221 4.973572 3.058856 17 H 3.778381 3.220548 1.863349 2.260612 3.862178 6 7 8 9 10 6 C 0.000000 7 C 1.546457 0.000000 8 O 4.118301 4.146632 0.000000 9 H 3.277256 2.073701 3.350504 0.000000 10 H 2.928019 2.726977 3.286094 2.407909 0.000000 11 H 2.224453 3.288129 3.629910 4.104440 2.399302 12 H 2.190472 3.121487 2.544680 3.761111 3.043724 13 H 1.093622 2.194537 4.406035 3.926946 3.915928 14 H 1.094092 2.189907 5.055713 4.028446 3.303918 15 H 2.216783 1.095437 4.728337 2.544486 3.777529 16 H 2.184693 1.104350 4.905701 2.378310 2.713002 17 H 5.080423 5.087441 0.978407 4.081472 3.963072 11 12 13 14 15 11 H 0.000000 12 H 1.770075 0.000000 13 H 2.898189 2.328652 0.000000 14 H 2.398748 2.987057 1.762045 0.000000 15 H 4.239955 3.787372 2.393377 2.836219 0.000000 16 H 3.632696 3.932594 3.013967 2.337960 1.775537 17 H 4.385249 3.399227 5.366851 5.990971 5.663029 16 17 16 H 0.000000 17 H 5.799276 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.656213 -1.054183 0.395459 2 6 0 0.074013 -0.124113 -0.478227 3 6 0 1.548456 -0.036555 -0.104228 4 8 0 2.460987 -0.295640 -0.862029 5 6 0 -0.713433 1.190737 -0.281958 6 6 0 -2.172676 0.723601 -0.025971 7 6 0 -2.079280 -0.814109 0.109133 8 8 0 1.754107 0.365020 1.162389 9 1 0 -0.394869 -2.019970 0.203432 10 1 0 0.057078 -0.421249 -1.539515 11 1 0 -0.617656 1.848188 -1.150877 12 1 0 -0.321924 1.720548 0.589645 13 1 0 -2.567245 1.179254 0.886556 14 1 0 -2.841836 1.003501 -0.845066 15 1 0 -2.697601 -1.210308 0.921960 16 1 0 -2.411157 -1.294387 -0.828300 17 1 0 2.725455 0.381292 1.278576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786403 1.3317428 1.2697284 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.4378454103 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.145958470 A.U. after 11 cycles Convg = 0.6911D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006194494 RMS 0.000728392 Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.04D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00279 0.00807 0.01443 0.01950 0.02068 Eigenvalues --- 0.02519 0.03642 0.03986 0.04478 0.04855 Eigenvalues --- 0.05099 0.05301 0.05485 0.05968 0.06020 Eigenvalues --- 0.06902 0.06947 0.07017 0.08205 0.08701 Eigenvalues --- 0.09576 0.11261 0.13834 0.16190 0.19691 Eigenvalues --- 0.20519 0.23616 0.26575 0.26999 0.28207 Eigenvalues --- 0.28311 0.32543 0.33850 0.33965 0.34254 Eigenvalues --- 0.34368 0.34388 0.34454 0.34455 0.34632 Eigenvalues --- 0.38612 0.43947 0.55784 0.80322 1.00124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.42911 -0.43170 0.00480 -0.00221 Cosine: 0.994 > 0.710 Length: 0.997 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01316481 RMS(Int)= 0.00009769 Iteration 2 RMS(Cart)= 0.00012120 RMS(Int)= 0.00002544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77834 -0.00146 -0.00553 -0.00237 -0.00787 2.77047 R2 2.78036 -0.00073 -0.00233 -0.00196 -0.00426 2.77610 R3 1.92522 -0.00019 0.00011 -0.00078 -0.00066 1.92456 R4 2.87929 -0.00095 0.00397 -0.00438 -0.00040 2.87888 R5 2.91987 0.00023 0.00068 0.00158 0.00225 2.92212 R6 2.08291 0.00017 0.00151 -0.00035 0.00116 2.08407 R7 2.29436 -0.00095 -0.00382 0.00037 -0.00345 2.29091 R8 2.54087 0.00619 0.01170 0.00359 0.01529 2.55617 R9 2.93555 -0.00001 -0.00031 0.00150 0.00116 2.93671 R10 2.06701 -0.00006 -0.00019 -0.00009 -0.00028 2.06673 R11 2.06463 -0.00006 -0.00025 -0.00013 -0.00038 2.06424 R12 2.92238 -0.00014 -0.00055 -0.00049 -0.00105 2.92133 R13 2.06665 -0.00001 0.00003 -0.00004 -0.00001 2.06663 R14 2.06753 0.00001 0.00008 -0.00001 0.00007 2.06760 R15 2.07008 -0.00013 0.00015 -0.00055 -0.00040 2.06968 R16 2.08692 0.00013 -0.00001 0.00078 0.00077 2.08769 R17 1.84892 -0.00229 0.00403 -0.00502 -0.00099 1.84793 A1 1.83540 0.00048 0.00135 0.00177 0.00305 1.83845 A2 1.93936 0.00002 0.00465 0.00408 0.00866 1.94802 A3 1.94563 -0.00009 0.00310 0.00260 0.00560 1.95123 A4 1.95101 0.00030 0.00019 0.00354 0.00375 1.95476 A5 1.78208 0.00001 -0.00034 0.00128 0.00092 1.78300 A6 1.97579 -0.00006 -0.00082 0.00262 0.00180 1.97758 A7 1.99664 -0.00022 -0.00205 -0.00038 -0.00243 1.99422 A8 1.84077 -0.00002 0.00044 -0.00296 -0.00252 1.83824 A9 1.92184 -0.00001 0.00253 -0.00394 -0.00141 1.92043 A10 2.16742 0.00012 0.00183 0.00143 0.00326 2.17068 A11 1.97839 -0.00062 -0.00118 -0.00392 -0.00510 1.97329 A12 2.13737 0.00050 -0.00065 0.00247 0.00182 2.13919 A13 1.81705 -0.00016 -0.00043 0.00134 0.00081 1.81786 A14 1.94545 0.00011 0.00080 -0.00052 0.00032 1.94577 A15 1.90855 -0.00002 -0.00044 -0.00096 -0.00137 1.90718 A16 1.97567 0.00004 -0.00025 -0.00011 -0.00033 1.97534 A17 1.92941 0.00003 -0.00073 0.00062 -0.00009 1.92932 A18 1.88693 -0.00001 0.00098 -0.00036 0.00059 1.88752 A19 1.83038 -0.00017 -0.00037 -0.00062 -0.00110 1.82928 A20 1.92957 -0.00003 0.00014 -0.00037 -0.00021 1.92936 A21 1.95436 0.00016 -0.00010 0.00140 0.00133 1.95569 A22 1.94248 0.00002 0.00008 -0.00144 -0.00133 1.94114 A23 1.93555 0.00001 0.00010 0.00047 0.00059 1.93615 A24 1.87279 0.00000 0.00016 0.00052 0.00067 1.87346 A25 1.81075 -0.00002 -0.00188 -0.00149 -0.00341 1.80735 A26 1.92040 0.00013 0.00185 0.00034 0.00221 1.92261 A27 1.96589 -0.00008 -0.00114 0.00165 0.00050 1.96639 A28 1.97183 -0.00004 0.00192 0.00011 0.00204 1.97388 A29 1.91785 0.00000 -0.00109 -0.00061 -0.00169 1.91616 A30 1.87857 0.00000 0.00031 0.00002 0.00032 1.87889 A31 1.84282 0.00053 -0.00162 0.00071 -0.00091 1.84190 D1 2.93555 -0.00016 -0.00095 -0.00227 -0.00324 2.93231 D2 0.79349 -0.00005 0.00161 -0.00441 -0.00284 0.79065 D3 -1.27182 -0.00002 -0.00081 -0.00175 -0.00257 -1.27439 D4 -1.24018 0.00004 0.00605 0.00416 0.01024 -1.22994 D5 2.90095 0.00014 0.00861 0.00202 0.01064 2.91158 D6 0.83564 0.00018 0.00619 0.00468 0.01090 0.84654 D7 -0.70656 -0.00002 -0.00486 -0.00667 -0.01153 -0.71808 D8 -2.82066 -0.00003 -0.00699 -0.00612 -0.01309 -2.83375 D9 1.36652 -0.00007 -0.00791 -0.00747 -0.01537 1.35115 D10 -2.80989 -0.00029 -0.01292 -0.01410 -0.02704 -2.83692 D11 1.35920 -0.00030 -0.01504 -0.01355 -0.02860 1.33060 D12 -0.73681 -0.00034 -0.01597 -0.01490 -0.03088 -0.76769 D13 2.11956 0.00009 0.00158 0.00628 0.00787 2.12742 D14 -1.02573 0.00002 0.00224 0.00099 0.00324 -1.02249 D15 -2.14914 0.00016 -0.00007 0.01012 0.01004 -2.13909 D16 0.98876 0.00010 0.00059 0.00484 0.00542 0.99418 D17 -0.03463 -0.00000 0.00219 0.00291 0.00510 -0.02953 D18 3.10327 -0.00007 0.00284 -0.00238 0.00047 3.10374 D19 -0.55519 0.00017 0.00290 0.01389 0.01680 -0.53838 D20 -2.69081 0.00016 0.00304 0.01347 0.01652 -2.67429 D21 1.50699 0.00011 0.00161 0.01487 0.01648 1.52347 D22 -2.66591 -0.00008 0.00396 0.00894 0.01291 -2.65300 D23 1.48165 -0.00010 0.00410 0.00852 0.01263 1.49428 D24 -0.60373 -0.00015 0.00268 0.00991 0.01258 -0.59115 D25 1.54811 0.00011 0.00293 0.01580 0.01874 1.56685 D26 -0.58751 0.00009 0.00307 0.01538 0.01846 -0.56905 D27 -2.67290 0.00004 0.00165 0.01678 0.01842 -2.65448 D28 -3.14126 0.00002 -0.00286 0.00333 0.00047 -3.14079 D29 -0.00328 -0.00005 -0.00221 -0.00186 -0.00406 -0.00734 D30 0.13821 -0.00009 -0.00537 -0.01707 -0.02244 0.11577 D31 2.23367 -0.00018 -0.00543 -0.01934 -0.02478 2.20889 D32 -1.96218 -0.00009 -0.00520 -0.01800 -0.02319 -1.98537 D33 2.25380 -0.00003 -0.00482 -0.01688 -0.02171 2.23210 D34 -1.93393 -0.00012 -0.00488 -0.01915 -0.02405 -1.95797 D35 0.15341 -0.00003 -0.00465 -0.01782 -0.02246 0.13095 D36 -1.90957 0.00001 -0.00427 -0.01698 -0.02124 -1.93081 D37 0.18589 -0.00008 -0.00432 -0.01925 -0.02358 0.16231 D38 2.27323 0.00001 -0.00410 -0.01792 -0.02199 2.25123 D39 0.32905 -0.00018 0.00524 0.01400 0.01923 0.34828 D40 2.40823 -0.00005 0.00729 0.01354 0.02082 2.42905 D41 -1.77678 -0.00008 0.00820 0.01321 0.02140 -1.75538 D42 -1.75779 -0.00006 0.00526 0.01557 0.02084 -1.73695 D43 0.32139 0.00007 0.00731 0.01511 0.02242 0.34381 D44 2.41957 0.00005 0.00822 0.01478 0.02301 2.44257 D45 2.44188 -0.00008 0.00494 0.01555 0.02048 2.46236 D46 -1.76213 0.00005 0.00699 0.01509 0.02207 -1.74006 D47 0.33605 0.00002 0.00790 0.01476 0.02265 0.35870 Item Value Threshold Converged? Maximum Force 0.006194 0.002500 NO RMS Force 0.000728 0.001667 YES Maximum Displacement 0.055596 0.010000 NO RMS Displacement 0.013173 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466070 0.000000 3 C 2.478616 1.523440 0.000000 4 O 3.447815 2.424006 1.212298 0.000000 5 C 2.344230 1.546319 2.578335 3.548357 0.000000 6 C 2.369037 2.445712 3.796051 4.817108 1.554041 7 C 1.469048 2.333804 3.714735 4.672608 2.456224 8 O 2.899306 2.401038 1.352665 2.250498 2.975246 9 H 1.018433 2.070387 2.795470 3.510848 3.265582 10 H 2.155243 1.102844 2.103603 2.500263 2.185340 11 H 3.283585 2.196808 3.060723 3.762379 1.093667 12 H 2.808302 2.167812 2.651281 3.716038 1.092350 13 H 2.964165 3.238797 4.387553 5.509333 2.191772 14 H 3.249346 3.160860 4.580758 5.473727 2.211102 15 H 2.113411 3.289127 4.524410 5.536426 3.345567 16 H 2.151608 2.760432 4.211585 4.971215 3.046357 17 H 3.777911 3.222344 1.869334 2.268498 3.859745 6 7 8 9 10 6 C 0.000000 7 C 1.545901 0.000000 8 O 4.106221 4.142283 0.000000 9 H 3.278109 2.075189 3.347460 0.000000 10 H 2.939551 2.728215 3.289948 2.416354 0.000000 11 H 2.224653 3.279162 3.640049 4.105048 2.395136 12 H 2.190796 3.130115 2.537875 3.766943 3.040503 13 H 1.093615 2.193081 4.373772 3.912470 3.920431 14 H 1.094126 2.189870 5.051683 4.041171 3.331641 15 H 2.217563 1.095226 4.727518 2.537259 3.777318 16 H 2.183264 1.104757 4.900676 2.390083 2.706026 17 H 5.068149 5.083441 0.977881 4.079711 3.966733 11 12 13 14 15 11 H 0.000000 12 H 1.770172 0.000000 13 H 2.906167 2.327043 0.000000 14 H 2.398971 2.982217 1.762501 0.000000 15 H 4.237828 3.808466 2.396571 2.829494 0.000000 16 H 3.606378 3.929569 3.017441 2.339953 1.775906 17 H 4.394686 3.387964 5.333184 5.987693 5.662064 16 17 16 H 0.000000 17 H 5.795294 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.658620 -1.051578 0.395353 2 6 0 0.074532 -0.132210 -0.480212 3 6 0 1.548314 -0.040559 -0.105464 4 8 0 2.463178 -0.296790 -0.858482 5 6 0 -0.710729 1.187299 -0.297561 6 6 0 -2.168400 0.726549 -0.018371 7 6 0 -2.079231 -0.811567 0.108363 8 8 0 1.746694 0.371076 1.167683 9 1 0 -0.396874 -2.020915 0.224823 10 1 0 0.061716 -0.435807 -1.540368 11 1 0 -0.623678 1.830364 -1.177901 12 1 0 -0.309138 1.729953 0.561206 13 1 0 -2.543786 1.178608 0.903974 14 1 0 -2.851295 1.013496 -0.823622 15 1 0 -2.700496 -1.212803 0.916173 16 1 0 -2.408919 -1.284236 -0.834175 17 1 0 2.716905 0.391027 1.288286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704758 1.3327645 1.2718091 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.4435951737 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146068082 A.U. after 11 cycles Convg = 0.4809D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001909102 RMS 0.000242151 Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00213 0.00797 0.01405 0.01920 0.02107 Eigenvalues --- 0.02556 0.03626 0.03994 0.04477 0.04877 Eigenvalues --- 0.05073 0.05333 0.05501 0.05975 0.06025 Eigenvalues --- 0.06848 0.06943 0.07009 0.08177 0.08748 Eigenvalues --- 0.09576 0.11257 0.13819 0.15882 0.19621 Eigenvalues --- 0.20504 0.23924 0.26494 0.26902 0.28182 Eigenvalues --- 0.28490 0.32626 0.33800 0.33926 0.34254 Eigenvalues --- 0.34368 0.34437 0.34453 0.34457 0.34634 Eigenvalues --- 0.38422 0.43926 0.61098 0.76467 0.99707 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.40117 -0.36157 -0.05205 0.00315 0.00930 Cosine: 0.961 > 0.500 Length: 1.133 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01417427 RMS(Int)= 0.00011536 Iteration 2 RMS(Cart)= 0.00013962 RMS(Int)= 0.00002976 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77047 -0.00020 -0.00375 0.00028 -0.00345 2.76702 R2 2.77610 -0.00029 -0.00201 -0.00085 -0.00284 2.77326 R3 1.92456 -0.00012 -0.00018 -0.00033 -0.00052 1.92404 R4 2.87888 -0.00071 -0.00119 -0.00060 -0.00180 2.87709 R5 2.92212 0.00038 0.00100 0.00226 0.00325 2.92537 R6 2.08407 0.00005 0.00056 0.00014 0.00071 2.08478 R7 2.29091 0.00033 -0.00157 0.00076 -0.00081 2.29010 R8 2.55617 0.00053 0.00518 0.00118 0.00637 2.56253 R9 2.93671 0.00003 0.00022 0.00059 0.00078 2.93749 R10 2.06673 -0.00003 -0.00015 -0.00004 -0.00019 2.06654 R11 2.06424 0.00002 -0.00013 0.00007 -0.00006 2.06418 R12 2.92133 -0.00007 -0.00060 -0.00061 -0.00121 2.92012 R13 2.06663 -0.00002 0.00000 -0.00008 -0.00007 2.06656 R14 2.06760 -0.00003 0.00002 -0.00010 -0.00008 2.06752 R15 2.06968 -0.00001 -0.00022 0.00011 -0.00010 2.06957 R16 2.08769 0.00013 0.00012 0.00065 0.00076 2.08845 R17 1.84793 -0.00191 -0.00183 -0.00093 -0.00276 1.84517 A1 1.83845 0.00012 0.00156 -0.00053 0.00096 1.83941 A2 1.94802 -0.00003 0.00372 -0.00038 0.00333 1.95135 A3 1.95123 0.00000 0.00218 0.00098 0.00314 1.95437 A4 1.95476 0.00016 0.00157 0.00133 0.00292 1.95768 A5 1.78300 -0.00005 0.00035 0.00088 0.00118 1.78419 A6 1.97758 -0.00003 -0.00032 0.00020 -0.00011 1.97747 A7 1.99422 -0.00010 -0.00103 -0.00075 -0.00175 1.99247 A8 1.83824 0.00005 -0.00015 0.00021 0.00003 1.83828 A9 1.92043 -0.00004 -0.00049 -0.00196 -0.00242 1.91801 A10 2.17068 0.00016 0.00091 0.00085 0.00175 2.17243 A11 1.97329 0.00023 -0.00082 0.00021 -0.00061 1.97268 A12 2.13919 -0.00038 -0.00011 -0.00100 -0.00111 2.13808 A13 1.81786 -0.00011 0.00040 0.00074 0.00099 1.81885 A14 1.94577 -0.00003 0.00021 -0.00248 -0.00222 1.94355 A15 1.90718 0.00014 -0.00017 0.00254 0.00241 1.90959 A16 1.97534 0.00005 -0.00033 -0.00028 -0.00057 1.97478 A17 1.92932 -0.00001 -0.00041 0.00020 -0.00018 1.92914 A18 1.88752 -0.00004 0.00028 -0.00055 -0.00029 1.88723 A19 1.82928 -0.00000 -0.00044 -0.00042 -0.00100 1.82828 A20 1.92936 -0.00005 -0.00004 -0.00122 -0.00123 1.92813 A21 1.95569 0.00004 0.00042 0.00097 0.00143 1.95713 A22 1.94114 -0.00002 -0.00065 -0.00153 -0.00214 1.93900 A23 1.93615 -0.00000 0.00025 0.00148 0.00177 1.93791 A24 1.87346 0.00004 0.00044 0.00066 0.00107 1.87454 A25 1.80735 0.00008 -0.00143 -0.00121 -0.00271 1.80463 A26 1.92261 0.00001 0.00119 0.00006 0.00128 1.92389 A27 1.96639 -0.00004 -0.00051 0.00119 0.00069 1.96708 A28 1.97388 -0.00004 0.00096 -0.00027 0.00072 1.97459 A29 1.91616 -0.00003 -0.00059 0.00018 -0.00040 1.91576 A30 1.87889 0.00002 0.00033 0.00006 0.00039 1.87928 A31 1.84190 0.00038 0.00242 -0.00035 0.00208 1.84398 D1 2.93231 -0.00010 -0.00173 -0.00180 -0.00354 2.92877 D2 0.79065 -0.00004 -0.00152 -0.00213 -0.00369 0.78696 D3 -1.27439 0.00006 -0.00104 -0.00044 -0.00148 -1.27587 D4 -1.22994 -0.00004 0.00393 -0.00115 0.00279 -1.22715 D5 2.91158 0.00002 0.00414 -0.00149 0.00264 2.91422 D6 0.84654 0.00012 0.00462 0.00021 0.00485 0.85139 D7 -0.71808 -0.00002 -0.00451 -0.00805 -0.01254 -0.73062 D8 -2.83375 -0.00003 -0.00543 -0.00706 -0.01247 -2.84622 D9 1.35115 -0.00003 -0.00635 -0.00798 -0.01432 1.33683 D10 -2.83692 -0.00006 -0.01120 -0.00781 -0.01900 -2.85593 D11 1.33060 -0.00007 -0.01212 -0.00682 -0.01893 1.31166 D12 -0.76769 -0.00007 -0.01303 -0.00773 -0.02078 -0.78847 D13 2.12742 0.00006 0.00304 0.00232 0.00538 2.13280 D14 -1.02249 0.00018 0.00126 0.01077 0.01205 -1.01044 D15 -2.13909 0.00004 0.00390 0.00387 0.00776 -2.13134 D16 0.99418 0.00016 0.00211 0.01233 0.01443 1.00861 D17 -0.02953 -0.00004 0.00262 0.00114 0.00374 -0.02579 D18 3.10374 0.00008 0.00083 0.00959 0.01042 3.11416 D19 -0.53838 0.00006 0.00724 0.01112 0.01838 -0.52000 D20 -2.67429 0.00008 0.00727 0.01236 0.01966 -2.65463 D21 1.52347 0.00006 0.00690 0.01294 0.01984 1.54331 D22 -2.65300 -0.00004 0.00564 0.00932 0.01497 -2.63803 D23 1.49428 -0.00002 0.00568 0.01056 0.01625 1.51053 D24 -0.59115 -0.00005 0.00530 0.01114 0.01644 -0.57471 D25 1.56685 -0.00001 0.00685 0.01093 0.01778 1.58463 D26 -0.56905 0.00000 0.00688 0.01217 0.01905 -0.55000 D27 -2.65448 -0.00002 0.00651 0.01275 0.01924 -2.63524 D28 -3.14079 -0.00001 0.00021 -0.00288 -0.00267 3.13973 D29 -0.00734 0.00010 -0.00154 0.00542 0.00387 -0.00347 D30 0.11577 -0.00000 -0.00936 -0.01547 -0.02483 0.09094 D31 2.20889 -0.00005 -0.01042 -0.01817 -0.02860 2.18029 D32 -1.98537 -0.00002 -0.00961 -0.01752 -0.02712 -2.01250 D33 2.23210 -0.00008 -0.00902 -0.01817 -0.02721 2.20489 D34 -1.95797 -0.00013 -0.01008 -0.02087 -0.03097 -1.98895 D35 0.13095 -0.00010 -0.00928 -0.02023 -0.02950 0.10145 D36 -1.93081 -0.00010 -0.00918 -0.01894 -0.02811 -1.95892 D37 0.16231 -0.00015 -0.01024 -0.02164 -0.03188 0.13043 D38 2.25123 -0.00011 -0.00943 -0.02099 -0.03040 2.22083 D39 0.34828 -0.00004 0.00776 0.01442 0.02217 0.37045 D40 2.42905 0.00000 0.00880 0.01359 0.02239 2.45143 D41 -1.75538 -0.00003 0.00945 0.01362 0.02308 -1.73230 D42 -1.73695 0.00003 0.00841 0.01693 0.02535 -1.71160 D43 0.34381 0.00007 0.00946 0.01610 0.02556 0.36938 D44 2.44257 0.00005 0.01011 0.01613 0.02625 2.46882 D45 2.46236 -0.00000 0.00813 0.01613 0.02424 2.48660 D46 -1.74006 0.00004 0.00917 0.01530 0.02446 -1.71560 D47 0.35870 0.00001 0.00982 0.01533 0.02514 0.38384 Item Value Threshold Converged? Maximum Force 0.001909 0.002500 YES RMS Force 0.000242 0.001667 YES Maximum Displacement 0.059524 0.010000 NO RMS Displacement 0.014170 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464246 0.000000 3 C 2.478755 1.522490 0.000000 4 O 3.450095 2.423872 1.211868 0.000000 5 C 2.345317 1.548040 2.577532 3.545486 0.000000 6 C 2.364837 2.448342 3.792634 4.817030 1.554455 7 C 1.467548 2.332017 3.712941 4.673028 2.455102 8 O 2.895743 2.402480 1.356035 2.252448 2.981701 9 H 1.018160 2.070786 2.797267 3.517200 3.267935 10 H 2.153849 1.103219 2.103078 2.500960 2.185359 11 H 3.279101 2.196664 3.065694 3.763546 1.093565 12 H 2.821657 2.171071 2.647794 3.706041 1.092317 13 H 2.946421 3.229618 4.367085 5.492421 2.191214 14 H 3.253070 3.175945 4.589961 5.489773 2.212458 15 H 2.112972 3.289280 4.525540 5.538354 3.351462 16 H 2.151081 2.752444 4.205838 4.968161 3.033574 17 H 3.774695 3.223096 1.872614 2.272137 3.863538 6 7 8 9 10 6 C 0.000000 7 C 1.545263 0.000000 8 O 4.098038 4.138053 0.000000 9 H 3.277786 2.075747 3.340964 0.000000 10 H 2.950175 2.727609 3.292552 2.418875 0.000000 11 H 2.224546 3.267800 3.659095 4.101613 2.387939 12 H 2.191005 3.141686 2.546389 3.779064 3.038874 13 H 1.093576 2.190946 4.343640 3.896111 3.922518 14 H 1.094082 2.190545 5.052142 4.052743 3.360777 15 H 2.217456 1.095171 4.726770 2.532006 3.775517 16 H 2.182706 1.105160 4.894602 2.397947 2.697266 17 H 5.058817 5.078835 0.976419 4.074405 3.969330 11 12 13 14 15 11 H 0.000000 12 H 1.769877 0.000000 13 H 2.915336 2.323893 0.000000 14 H 2.398755 2.974866 1.763130 0.000000 15 H 4.233451 3.832651 2.398302 2.821795 0.000000 16 H 3.576475 3.928465 3.021699 2.344948 1.776438 17 H 4.412710 3.389915 5.300614 5.988072 5.660455 16 17 16 H 0.000000 17 H 5.789479 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.659620 -1.053131 0.387168 2 6 0 0.075381 -0.133282 -0.483272 3 6 0 1.547425 -0.038433 -0.106355 4 8 0 2.465236 -0.286206 -0.857923 5 6 0 -0.711218 1.187765 -0.302930 6 6 0 -2.165497 0.728087 -0.002767 7 6 0 -2.078324 -0.811291 0.099960 8 8 0 1.742218 0.359451 1.175275 9 1 0 -0.397002 -2.022628 0.220562 10 1 0 0.064946 -0.434527 -1.544515 11 1 0 -0.635249 1.820958 -1.191288 12 1 0 -0.301667 1.741273 0.545041 13 1 0 -2.519155 1.165761 0.934930 14 1 0 -2.863901 1.030276 -0.788851 15 1 0 -2.702412 -1.225260 0.899048 16 1 0 -2.404856 -1.268441 -0.851760 17 1 0 2.710386 0.381471 1.300019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3655241 1.3330755 1.2735100 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.4535980697 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146104739 A.U. after 11 cycles Convg = 0.3809D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001820935 RMS 0.000226133 Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 1.35D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00085 0.00802 0.01338 0.01957 0.02512 Eigenvalues --- 0.02613 0.03685 0.03988 0.04474 0.04885 Eigenvalues --- 0.05074 0.05363 0.05493 0.06007 0.06063 Eigenvalues --- 0.06794 0.06956 0.07002 0.08157 0.08786 Eigenvalues --- 0.09567 0.11257 0.13857 0.15557 0.19686 Eigenvalues --- 0.20596 0.24312 0.26196 0.27002 0.28235 Eigenvalues --- 0.28769 0.33748 0.33892 0.34148 0.34251 Eigenvalues --- 0.34368 0.34453 0.34454 0.34635 0.35122 Eigenvalues --- 0.37371 0.43988 0.69001 0.85474 0.99683 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.03565 0.43773 -0.54392 0.05933 0.00272 DIIS coeff's: 0.00849 Cosine: 0.695 > 0.500 Length: 1.121 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01780925 RMS(Int)= 0.00018575 Iteration 2 RMS(Cart)= 0.00022116 RMS(Int)= 0.00005948 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005948 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76702 0.00031 -0.00301 0.00033 -0.00263 2.76439 R2 2.77326 0.00004 -0.00181 -0.00088 -0.00265 2.77062 R3 1.92404 0.00002 -0.00029 -0.00008 -0.00037 1.92368 R4 2.87709 -0.00042 -0.00216 -0.00030 -0.00246 2.87462 R5 2.92537 0.00021 0.00110 0.00259 0.00368 2.92905 R6 2.08478 -0.00011 0.00029 0.00014 0.00043 2.08521 R7 2.29010 0.00052 -0.00086 0.00046 -0.00040 2.28970 R8 2.56253 -0.00182 0.00373 0.00075 0.00449 2.56702 R9 2.93749 0.00009 0.00044 0.00047 0.00085 2.93835 R10 2.06654 0.00002 -0.00012 -0.00001 -0.00014 2.06640 R11 2.06418 0.00002 -0.00010 0.00009 -0.00002 2.06416 R12 2.92012 -0.00013 -0.00056 -0.00128 -0.00186 2.91827 R13 2.06656 -0.00001 -0.00001 -0.00007 -0.00008 2.06648 R14 2.06752 -0.00003 0.00000 -0.00013 -0.00013 2.06739 R15 2.06957 0.00001 -0.00028 0.00019 -0.00009 2.06948 R16 2.08845 0.00008 0.00022 0.00054 0.00076 2.08921 R17 1.84517 -0.00071 -0.00282 -0.00027 -0.00309 1.84207 A1 1.83941 -0.00008 0.00145 -0.00093 0.00040 1.83981 A2 1.95135 -0.00002 0.00328 -0.00091 0.00239 1.95373 A3 1.95437 0.00005 0.00193 0.00093 0.00287 1.95724 A4 1.95768 0.00001 0.00189 0.00062 0.00256 1.96023 A5 1.78419 -0.00003 0.00054 0.00135 0.00178 1.78597 A6 1.97747 0.00002 0.00009 -0.00063 -0.00051 1.97696 A7 1.99247 -0.00001 -0.00075 -0.00114 -0.00183 1.99064 A8 1.83828 0.00003 -0.00051 0.00097 0.00042 1.83870 A9 1.91801 -0.00003 -0.00132 -0.00132 -0.00261 1.91540 A10 2.17243 0.00006 0.00075 0.00052 0.00127 2.17370 A11 1.97268 0.00008 -0.00106 0.00057 -0.00049 1.97218 A12 2.13808 -0.00014 0.00029 -0.00109 -0.00081 2.13727 A13 1.81885 -0.00007 0.00060 0.00081 0.00112 1.81997 A14 1.94355 -0.00005 -0.00005 -0.00290 -0.00285 1.94069 A15 1.90959 0.00009 -0.00011 0.00302 0.00299 1.91258 A16 1.97478 0.00005 -0.00030 -0.00033 -0.00053 1.97425 A17 1.92914 0.00002 -0.00021 0.00019 0.00005 1.92918 A18 1.88723 -0.00004 0.00006 -0.00062 -0.00060 1.88664 A19 1.82828 0.00007 -0.00046 -0.00057 -0.00131 1.82697 A20 1.92813 -0.00002 -0.00014 -0.00130 -0.00137 1.92676 A21 1.95713 -0.00003 0.00060 0.00111 0.00180 1.95893 A22 1.93900 -0.00008 -0.00084 -0.00219 -0.00296 1.93605 A23 1.93791 -0.00000 0.00033 0.00191 0.00233 1.94024 A24 1.87454 0.00004 0.00047 0.00094 0.00137 1.87591 A25 1.80463 0.00009 -0.00129 -0.00173 -0.00320 1.80144 A26 1.92389 -0.00004 0.00091 0.00041 0.00138 1.92527 A27 1.96708 -0.00000 -0.00010 0.00075 0.00069 1.96777 A28 1.97459 -0.00002 0.00064 -0.00008 0.00063 1.97523 A29 1.91576 -0.00005 -0.00047 0.00035 -0.00009 1.91566 A30 1.87928 0.00002 0.00027 0.00027 0.00052 1.87980 A31 1.84398 -0.00020 0.00259 -0.00111 0.00148 1.84546 D1 2.92877 -0.00004 -0.00182 -0.00346 -0.00531 2.92346 D2 0.78696 -0.00002 -0.00224 -0.00325 -0.00556 0.78139 D3 -1.27587 0.00002 -0.00108 -0.00220 -0.00329 -1.27916 D4 -1.22715 -0.00005 0.00326 -0.00344 -0.00017 -1.22732 D5 2.91422 -0.00002 0.00285 -0.00323 -0.00042 2.91380 D6 0.85139 0.00002 0.00401 -0.00218 0.00186 0.85325 D7 -0.73062 -0.00001 -0.00457 -0.01046 -0.01499 -0.74561 D8 -2.84622 -0.00003 -0.00505 -0.00958 -0.01459 -2.86081 D9 1.33683 -0.00002 -0.00597 -0.01072 -0.01669 1.32014 D10 -2.85593 0.00003 -0.01056 -0.00929 -0.01983 -2.87576 D11 1.31166 0.00002 -0.01104 -0.00841 -0.01943 1.29223 D12 -0.78847 0.00003 -0.01195 -0.00955 -0.02153 -0.81000 D13 2.13280 0.00024 0.00342 0.01087 0.01433 2.14713 D14 -1.01044 -0.00002 0.00137 0.00652 0.00793 -1.00251 D15 -2.13134 0.00020 0.00493 0.01227 0.01716 -2.11418 D16 1.00861 -0.00006 0.00288 0.00792 0.01076 1.01937 D17 -0.02579 0.00019 0.00253 0.01062 0.01314 -0.01265 D18 3.11416 -0.00008 0.00048 0.00627 0.00674 3.12090 D19 -0.52000 -0.00000 0.00835 0.01516 0.02353 -0.49647 D20 -2.65463 0.00001 0.00836 0.01663 0.02503 -2.62960 D21 1.54331 0.00003 0.00837 0.01725 0.02562 1.56893 D22 -2.63803 0.00001 0.00608 0.01412 0.02022 -2.61781 D23 1.51053 0.00002 0.00609 0.01560 0.02172 1.53225 D24 -0.57471 0.00004 0.00611 0.01622 0.02231 -0.55240 D25 1.58463 -0.00001 0.00815 0.01456 0.02269 1.60732 D26 -0.55000 0.00000 0.00816 0.01603 0.02419 -0.52581 D27 -2.63524 0.00002 0.00818 0.01665 0.02478 -2.61046 D28 3.13973 0.00018 0.00086 0.00365 0.00450 -3.13895 D29 -0.00347 -0.00007 -0.00115 -0.00060 -0.00175 -0.00522 D30 0.09094 0.00001 -0.01049 -0.02092 -0.03142 0.05952 D31 2.18029 -0.00004 -0.01183 -0.02452 -0.03638 2.14391 D32 -2.01250 -0.00002 -0.01093 -0.02348 -0.03439 -2.04689 D33 2.20489 -0.00006 -0.01033 -0.02411 -0.03447 2.17042 D34 -1.98895 -0.00012 -0.01167 -0.02771 -0.03943 -2.02837 D35 0.10145 -0.00009 -0.01077 -0.02667 -0.03744 0.06401 D36 -1.95892 -0.00006 -0.01060 -0.02500 -0.03557 -1.99449 D37 0.13043 -0.00012 -0.01194 -0.02860 -0.04054 0.08989 D38 2.22083 -0.00009 -0.01104 -0.02756 -0.03855 2.18228 D39 0.37045 0.00004 0.00862 0.01934 0.02795 0.39840 D40 2.45143 0.00004 0.00924 0.01872 0.02794 2.47938 D41 -1.73230 0.00002 0.00969 0.01926 0.02897 -1.70334 D42 -1.71160 0.00006 0.00950 0.02236 0.03188 -1.67973 D43 0.36938 0.00005 0.01012 0.02174 0.03187 0.40125 D44 2.46882 0.00003 0.01058 0.02228 0.03289 2.50172 D45 2.48660 0.00005 0.00924 0.02136 0.03057 2.51717 D46 -1.71560 0.00005 0.00986 0.02074 0.03056 -1.68504 D47 0.38384 0.00003 0.01032 0.02128 0.03159 0.41543 Item Value Threshold Converged? Maximum Force 0.001821 0.002500 YES RMS Force 0.000226 0.001667 YES Maximum Displacement 0.077828 0.010000 NO RMS Displacement 0.017812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462852 0.000000 3 C 2.478641 1.521186 0.000000 4 O 3.455041 2.423301 1.211656 0.000000 5 C 2.347474 1.549987 2.576554 3.539192 0.000000 6 C 2.359991 2.451303 3.787569 4.815098 1.554906 7 C 1.466147 2.330152 3.710435 4.674678 2.453439 8 O 2.893377 2.402903 1.358409 2.253884 2.985754 9 H 1.017967 2.070993 2.799482 3.528604 3.270659 10 H 2.152442 1.103446 2.102439 2.501237 2.185320 11 H 3.274015 2.196283 3.072608 3.761480 1.093492 12 H 2.839354 2.174978 2.643271 3.690006 1.092309 13 H 2.924132 3.217280 4.339844 5.468577 2.190585 14 H 3.257932 3.194392 4.600640 5.507331 2.214088 15 H 2.112697 3.289739 4.526426 5.542474 3.358230 16 H 2.150640 2.743057 4.198850 4.966025 3.017309 17 H 3.773748 3.222466 1.874501 2.274604 3.863114 6 7 8 9 10 6 C 0.000000 7 C 1.544281 0.000000 8 O 4.084733 4.133110 0.000000 9 H 3.276772 2.076267 3.338264 0.000000 10 H 2.963481 2.727373 3.294057 2.419710 0.000000 11 H 2.224520 3.252966 3.677800 4.096200 2.379052 12 H 2.191431 3.156002 2.552645 3.795283 3.036411 13 H 1.093536 2.187919 4.302231 3.875360 3.924429 14 H 1.094015 2.191301 5.048610 4.065637 3.397416 15 H 2.216991 1.095124 4.726968 2.526639 3.773700 16 H 2.182074 1.105563 4.887429 2.406001 2.687474 17 H 5.043613 5.074195 0.974782 4.075082 3.970365 11 12 13 14 15 11 H 0.000000 12 H 1.769429 0.000000 13 H 2.927013 2.320960 0.000000 14 H 2.399122 2.965369 1.763930 0.000000 15 H 4.226827 3.862369 2.400120 2.811883 0.000000 16 H 3.538420 3.926551 3.026647 2.351883 1.777065 17 H 4.428093 3.386370 5.255691 5.983502 5.660935 16 17 16 H 0.000000 17 H 5.783385 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.662879 -1.055680 0.379513 2 6 0 0.076728 -0.137404 -0.486332 3 6 0 1.546130 -0.041081 -0.104774 4 8 0 2.467750 -0.274542 -0.855922 5 6 0 -0.709357 1.187069 -0.312263 6 6 0 -2.159776 0.731999 0.014738 7 6 0 -2.078853 -0.808287 0.090722 8 8 0 1.735716 0.349172 1.182484 9 1 0 -0.401808 -2.025939 0.216129 10 1 0 0.069733 -0.438272 -1.547945 11 1 0 -0.645986 1.805532 -1.211825 12 1 0 -0.289185 1.755440 0.520532 13 1 0 -2.485281 1.153615 0.969781 14 1 0 -2.876122 1.052841 -0.747349 15 1 0 -2.707764 -1.234464 0.879481 16 1 0 -2.402019 -1.247438 -0.871036 17 1 0 2.701624 0.377631 1.310595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3604637 1.3341037 1.2758109 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.5110929814 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146133497 A.U. after 10 cycles Convg = 0.4767D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003402336 RMS 0.000381904 Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.69D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00045 0.00824 0.01305 0.02039 0.02485 Eigenvalues --- 0.02940 0.03674 0.03976 0.04479 0.04878 Eigenvalues --- 0.05080 0.05371 0.05484 0.06016 0.06069 Eigenvalues --- 0.06788 0.06964 0.06991 0.08134 0.08798 Eigenvalues --- 0.09563 0.11249 0.13840 0.15869 0.19689 Eigenvalues --- 0.20553 0.24310 0.26193 0.27077 0.28300 Eigenvalues --- 0.28876 0.33674 0.33898 0.34225 0.34290 Eigenvalues --- 0.34369 0.34452 0.34455 0.34637 0.35401 Eigenvalues --- 0.37308 0.44041 0.61478 0.98864 1.07036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27029 -0.27029 Cosine: 0.941 > 0.500 Length: 1.154 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01823381 RMS(Int)= 0.00019065 Iteration 2 RMS(Cart)= 0.00023157 RMS(Int)= 0.00004685 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76439 0.00079 -0.00071 0.00100 0.00031 2.76470 R2 2.77062 0.00032 -0.00072 -0.00056 -0.00125 2.76936 R3 1.92368 0.00012 -0.00010 0.00002 -0.00008 1.92360 R4 2.87462 0.00007 -0.00067 -0.00194 -0.00261 2.87201 R5 2.92905 0.00005 0.00099 0.00229 0.00328 2.93233 R6 2.08521 -0.00022 0.00012 -0.00040 -0.00028 2.08493 R7 2.28970 0.00053 -0.00011 0.00075 0.00064 2.29034 R8 2.56702 -0.00340 0.00121 -0.00196 -0.00075 2.56627 R9 2.93835 0.00013 0.00023 0.00055 0.00075 2.93910 R10 2.06640 0.00004 -0.00004 0.00001 -0.00003 2.06637 R11 2.06416 0.00000 -0.00000 0.00003 0.00002 2.06419 R12 2.91827 -0.00016 -0.00050 -0.00177 -0.00228 2.91599 R13 2.06648 0.00000 -0.00002 -0.00004 -0.00006 2.06643 R14 2.06739 -0.00001 -0.00003 -0.00010 -0.00014 2.06725 R15 2.06948 0.00003 -0.00002 -0.00002 -0.00004 2.06944 R16 2.08921 0.00003 0.00021 0.00041 0.00062 2.08983 R17 1.84207 0.00070 -0.00084 -0.00176 -0.00260 1.83947 A1 1.83981 -0.00021 0.00011 -0.00045 -0.00042 1.83939 A2 1.95373 -0.00000 0.00065 -0.00086 -0.00018 1.95356 A3 1.95724 0.00007 0.00078 0.00045 0.00127 1.95851 A4 1.96023 -0.00002 0.00069 0.00114 0.00187 1.96210 A5 1.78597 -0.00003 0.00048 0.00187 0.00225 1.78822 A6 1.97696 0.00005 -0.00014 -0.00053 -0.00065 1.97631 A7 1.99064 -0.00000 -0.00049 -0.00127 -0.00171 1.98892 A8 1.83870 -0.00000 0.00011 0.00044 0.00053 1.83923 A9 1.91540 0.00001 -0.00071 -0.00181 -0.00251 1.91289 A10 2.17370 -0.00001 0.00034 -0.00006 0.00029 2.17399 A11 1.97218 0.00003 -0.00013 0.00031 0.00017 1.97236 A12 2.13727 -0.00002 -0.00022 -0.00025 -0.00047 2.13680 A13 1.81997 -0.00002 0.00030 0.00105 0.00113 1.82111 A14 1.94069 -0.00007 -0.00077 -0.00273 -0.00343 1.93726 A15 1.91258 0.00005 0.00081 0.00248 0.00335 1.91593 A16 1.97425 0.00002 -0.00014 -0.00037 -0.00045 1.97379 A17 1.92918 0.00005 0.00001 0.00050 0.00057 1.92975 A18 1.88664 -0.00003 -0.00016 -0.00076 -0.00095 1.88568 A19 1.82697 0.00016 -0.00036 -0.00054 -0.00112 1.82585 A20 1.92676 -0.00001 -0.00037 -0.00113 -0.00145 1.92531 A21 1.95893 -0.00009 0.00049 0.00120 0.00175 1.96068 A22 1.93605 -0.00012 -0.00080 -0.00272 -0.00347 1.93258 A23 1.94024 -0.00001 0.00063 0.00193 0.00263 1.94287 A24 1.87591 0.00005 0.00037 0.00112 0.00146 1.87737 A25 1.80144 0.00004 -0.00086 -0.00173 -0.00274 1.79870 A26 1.92527 -0.00006 0.00037 0.00045 0.00087 1.92614 A27 1.96777 0.00004 0.00019 0.00061 0.00084 1.96862 A28 1.97523 0.00002 0.00017 -0.00013 0.00010 1.97533 A29 1.91566 -0.00005 -0.00003 0.00041 0.00041 1.91607 A30 1.87980 0.00001 0.00014 0.00034 0.00046 1.88026 A31 1.84546 -0.00058 0.00040 -0.00037 0.00003 1.84549 D1 2.92346 -0.00003 -0.00144 -0.00581 -0.00726 2.91620 D2 0.78139 0.00000 -0.00150 -0.00605 -0.00761 0.77379 D3 -1.27916 -0.00001 -0.00089 -0.00478 -0.00568 -1.28484 D4 -1.22732 -0.00009 -0.00005 -0.00604 -0.00609 -1.23340 D5 2.91380 -0.00005 -0.00011 -0.00629 -0.00643 2.90737 D6 0.85325 -0.00007 0.00050 -0.00501 -0.00450 0.84875 D7 -0.74561 0.00000 -0.00405 -0.00920 -0.01321 -0.75883 D8 -2.86081 -0.00001 -0.00394 -0.00828 -0.01219 -2.87300 D9 1.32014 -0.00001 -0.00451 -0.00945 -0.01396 1.30618 D10 -2.87576 0.00011 -0.00536 -0.00812 -0.01346 -2.88921 D11 1.29223 0.00009 -0.00525 -0.00720 -0.01244 1.27980 D12 -0.81000 0.00010 -0.00582 -0.00837 -0.01420 -0.82421 D13 2.14713 0.00014 0.00387 0.01040 0.01431 2.16144 D14 -1.00251 0.00012 0.00214 0.01046 0.01264 -0.98987 D15 -2.11418 0.00008 0.00464 0.01274 0.01735 -2.09683 D16 1.01937 0.00006 0.00291 0.01280 0.01568 1.03505 D17 -0.01265 0.00009 0.00355 0.01006 0.01361 0.00097 D18 3.12090 0.00007 0.00182 0.01012 0.01194 3.13284 D19 -0.49647 -0.00005 0.00636 0.01831 0.02468 -0.47179 D20 -2.62960 -0.00003 0.00677 0.01960 0.02639 -2.60321 D21 1.56893 0.00002 0.00693 0.02065 0.02757 1.59651 D22 -2.61781 0.00000 0.00547 0.01636 0.02183 -2.59598 D23 1.53225 0.00002 0.00587 0.01765 0.02354 1.55579 D24 -0.55240 0.00007 0.00603 0.01870 0.02472 -0.52768 D25 1.60732 -0.00000 0.00613 0.01787 0.02399 1.63131 D26 -0.52581 0.00002 0.00654 0.01916 0.02570 -0.50010 D27 -2.61046 0.00006 0.00670 0.02021 0.02688 -2.58358 D28 -3.13895 0.00006 0.00122 0.00194 0.00315 -3.13580 D29 -0.00522 0.00004 -0.00047 0.00200 0.00152 -0.00369 D30 0.05952 0.00003 -0.00849 -0.02331 -0.03180 0.02772 D31 2.14391 -0.00002 -0.00983 -0.02742 -0.03727 2.10664 D32 -2.04689 -0.00002 -0.00930 -0.02597 -0.03525 -2.08214 D33 2.17042 -0.00006 -0.00932 -0.02617 -0.03550 2.13492 D34 -2.02837 -0.00010 -0.01066 -0.03028 -0.04097 -2.06935 D35 0.06401 -0.00010 -0.01012 -0.02883 -0.03895 0.02506 D36 -1.99449 -0.00004 -0.00961 -0.02704 -0.03664 -2.03113 D37 0.08989 -0.00009 -0.01096 -0.03115 -0.04211 0.04779 D38 2.18228 -0.00009 -0.01042 -0.02970 -0.04008 2.14220 D39 0.39840 0.00010 0.00756 0.02021 0.02777 0.42617 D40 2.47938 0.00006 0.00755 0.01961 0.02716 2.50654 D41 -1.70334 0.00005 0.00783 0.02025 0.02810 -1.67523 D42 -1.67973 0.00008 0.00862 0.02326 0.03189 -1.64784 D43 0.40125 0.00004 0.00861 0.02266 0.03128 0.43253 D44 2.50172 0.00002 0.00889 0.02331 0.03223 2.53395 D45 2.51717 0.00009 0.00826 0.02238 0.03062 2.54779 D46 -1.68504 0.00005 0.00826 0.02178 0.03001 -1.65503 D47 0.41543 0.00004 0.00854 0.02242 0.03096 0.44639 Item Value Threshold Converged? Maximum Force 0.003402 0.002500 NO RMS Force 0.000382 0.001667 YES Maximum Displacement 0.078864 0.010000 NO RMS Displacement 0.018229 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463018 0.000000 3 C 2.479174 1.519804 0.000000 4 O 3.460609 2.422511 1.211995 0.000000 5 C 2.351105 1.551722 2.575428 3.532606 0.000000 6 C 2.355959 2.454065 3.781642 4.812439 1.555304 7 C 1.465484 2.329382 3.708434 4.677163 2.451746 8 O 2.888031 2.401536 1.358012 2.253533 2.991582 9 H 1.017925 2.070991 2.803093 3.540447 3.273246 10 H 2.152026 1.103296 2.101549 2.500815 2.184885 11 H 3.269681 2.195335 3.079858 3.759582 1.093478 12 H 2.859461 2.178968 2.638583 3.673205 1.092320 13 H 2.902032 3.203910 4.310427 5.442763 2.189860 14 H 3.263371 3.212615 4.610394 5.524032 2.215633 15 H 2.112718 3.290951 4.527246 5.547204 3.364250 16 H 2.150897 2.735902 4.193859 4.966291 3.001576 17 H 3.770010 3.219782 1.873195 2.273638 3.864067 6 7 8 9 10 6 C 0.000000 7 C 1.543075 0.000000 8 O 4.070672 4.125931 0.000000 9 H 3.275117 2.076489 3.333967 0.000000 10 H 2.977065 2.728961 3.293029 2.417709 0.000000 11 H 2.224545 3.237389 3.699421 4.088804 2.369214 12 H 2.192202 3.170710 2.563739 3.813920 3.033141 13 H 1.093506 2.184328 4.259482 3.854802 3.925577 14 H 1.093943 2.192069 5.044187 4.076560 3.434672 15 H 2.215971 1.095100 4.723713 2.523058 3.773660 16 H 2.181561 1.105891 4.878735 2.411492 2.681523 17 H 5.027632 5.067521 0.973407 4.074228 3.968204 11 12 13 14 15 11 H 0.000000 12 H 1.768816 0.000000 13 H 2.938903 2.319138 0.000000 14 H 2.400065 2.955365 1.764792 0.000000 15 H 4.218725 3.891614 2.401011 2.801799 0.000000 16 H 3.500112 3.924998 3.030951 2.359633 1.777609 17 H 4.446114 3.386811 5.209571 5.977871 5.658352 16 17 16 H 0.000000 17 H 5.775817 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.665536 -1.061782 0.364177 2 6 0 0.078586 -0.136708 -0.490773 3 6 0 1.544843 -0.040681 -0.102601 4 8 0 2.470672 -0.253635 -0.855212 5 6 0 -0.708160 1.189027 -0.313858 6 6 0 -2.153691 0.735226 0.037531 7 6 0 -2.079439 -0.805573 0.076293 8 8 0 1.728254 0.325651 1.192141 9 1 0 -0.407019 -2.030991 0.191049 10 1 0 0.076067 -0.429450 -1.554520 11 1 0 -0.658402 1.798156 -1.220600 12 1 0 -0.277540 1.767658 0.506457 13 1 0 -2.450122 1.133065 1.012009 14 1 0 -2.887700 1.079671 -0.696840 15 1 0 -2.712581 -1.248218 0.852464 16 1 0 -2.400434 -1.220384 -0.897303 17 1 0 2.692235 0.359089 1.323068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569300 1.3352080 1.2784192 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.5981332512 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146172355 A.U. after 11 cycles Convg = 0.5179D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003076052 RMS 0.000398904 Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00023 0.00834 0.01242 0.01936 0.02512 Eigenvalues --- 0.03015 0.03635 0.03970 0.04482 0.04856 Eigenvalues --- 0.05110 0.05389 0.05479 0.06025 0.06074 Eigenvalues --- 0.06869 0.06969 0.06990 0.08117 0.08770 Eigenvalues --- 0.09570 0.11245 0.13887 0.16102 0.19637 Eigenvalues --- 0.20567 0.23530 0.26226 0.27112 0.28266 Eigenvalues --- 0.28915 0.32979 0.33857 0.33906 0.34267 Eigenvalues --- 0.34370 0.34419 0.34457 0.34463 0.34637 Eigenvalues --- 0.39969 0.44052 0.53692 0.99360 1.26778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.612 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.93075 -1.93075 Cosine: 0.612 > 0.500 Length: 2.872 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04819822 RMS(Int)= 0.00132016 Iteration 2 RMS(Cart)= 0.00160673 RMS(Int)= 0.00032490 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00032490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76470 0.00066 0.00061 0.00093 0.00169 2.76639 R2 2.76936 0.00039 -0.00242 0.00019 -0.00206 2.76730 R3 1.92360 0.00015 -0.00015 0.00014 -0.00001 1.92359 R4 2.87201 0.00063 -0.00504 0.00105 -0.00399 2.86803 R5 2.93233 -0.00003 0.00633 0.00185 0.00812 2.94045 R6 2.08493 -0.00020 -0.00055 -0.00042 -0.00097 2.08396 R7 2.29034 0.00015 0.00124 0.00003 0.00127 2.29161 R8 2.56627 -0.00308 -0.00145 -0.00210 -0.00355 2.56272 R9 2.93910 0.00003 0.00145 -0.00029 0.00096 2.94006 R10 2.06637 0.00003 -0.00005 -0.00003 -0.00008 2.06630 R11 2.06419 0.00001 0.00004 0.00007 0.00012 2.06430 R12 2.91599 -0.00015 -0.00440 -0.00183 -0.00627 2.90971 R13 2.06643 0.00002 -0.00011 0.00009 -0.00002 2.06640 R14 2.06725 0.00001 -0.00026 0.00003 -0.00023 2.06702 R15 2.06944 0.00004 -0.00009 0.00006 -0.00003 2.06941 R16 2.08983 -0.00003 0.00120 0.00019 0.00138 2.09121 R17 1.83947 0.00198 -0.00502 0.00168 -0.00334 1.83614 A1 1.83939 -0.00022 -0.00081 -0.00044 -0.00184 1.83756 A2 1.95356 -0.00000 -0.00034 -0.00156 -0.00160 1.95195 A3 1.95851 0.00007 0.00245 -0.00025 0.00246 1.96098 A4 1.96210 -0.00006 0.00361 -0.00018 0.00371 1.96582 A5 1.78822 -0.00002 0.00435 0.00193 0.00556 1.79378 A6 1.97631 0.00005 -0.00125 -0.00033 -0.00139 1.97492 A7 1.98892 -0.00000 -0.00331 -0.00158 -0.00451 1.98442 A8 1.83923 -0.00001 0.00103 0.00001 0.00085 1.84008 A9 1.91289 0.00006 -0.00484 0.00010 -0.00469 1.90820 A10 2.17399 -0.00009 0.00055 -0.00021 0.00033 2.17432 A11 1.97236 0.00004 0.00033 0.00064 0.00096 1.97332 A12 2.13680 0.00005 -0.00091 -0.00045 -0.00136 2.13544 A13 1.82111 0.00002 0.00219 0.00113 0.00180 1.82291 A14 1.93726 -0.00004 -0.00663 -0.00203 -0.00818 1.92908 A15 1.91593 0.00002 0.00646 0.00235 0.00924 1.92517 A16 1.97379 -0.00002 -0.00088 -0.00100 -0.00145 1.97234 A17 1.92975 0.00004 0.00109 0.00032 0.00178 1.93153 A18 1.88568 -0.00001 -0.00184 -0.00062 -0.00269 1.88300 A19 1.82585 0.00015 -0.00215 -0.00060 -0.00428 1.82157 A20 1.92531 -0.00000 -0.00279 -0.00089 -0.00332 1.92199 A21 1.96068 -0.00010 0.00338 0.00069 0.00452 1.96520 A22 1.93258 -0.00009 -0.00669 -0.00191 -0.00822 1.92435 A23 1.94287 0.00000 0.00508 0.00197 0.00753 1.95040 A24 1.87737 0.00003 0.00282 0.00063 0.00323 1.88060 A25 1.79870 0.00000 -0.00529 -0.00151 -0.00778 1.79092 A26 1.92614 -0.00005 0.00168 0.00002 0.00199 1.92812 A27 1.96862 0.00005 0.00163 0.00062 0.00254 1.97115 A28 1.97533 0.00003 0.00020 -0.00008 0.00053 1.97586 A29 1.91607 -0.00002 0.00079 0.00077 0.00169 1.91776 A30 1.88026 -0.00001 0.00089 0.00016 0.00089 1.88116 A31 1.84549 -0.00054 0.00007 -0.00081 -0.00074 1.84475 D1 2.91620 -0.00003 -0.01402 -0.00775 -0.02191 2.89429 D2 0.77379 0.00001 -0.01469 -0.00697 -0.02199 0.75180 D3 -1.28484 -0.00007 -0.01096 -0.00810 -0.01911 -1.30395 D4 -1.23340 -0.00010 -0.01175 -0.00925 -0.02101 -1.25442 D5 2.90737 -0.00005 -0.01242 -0.00848 -0.02110 2.88628 D6 0.84875 -0.00013 -0.00869 -0.00960 -0.01821 0.83053 D7 -0.75883 -0.00001 -0.02551 -0.00724 -0.03243 -0.79126 D8 -2.87300 -0.00002 -0.02354 -0.00630 -0.02958 -2.90258 D9 1.30618 -0.00000 -0.02696 -0.00694 -0.03387 1.27231 D10 -2.88921 0.00010 -0.02598 -0.00489 -0.03069 -2.91990 D11 1.27980 0.00010 -0.02401 -0.00394 -0.02784 1.25196 D12 -0.82421 0.00011 -0.02743 -0.00458 -0.03213 -0.85634 D13 2.16144 0.00013 0.02762 0.01386 0.04174 2.20318 D14 -0.98987 0.00011 0.02440 0.01118 0.03583 -0.95404 D15 -2.09683 0.00006 0.03350 0.01515 0.04842 -2.04841 D16 1.03505 0.00004 0.03027 0.01247 0.04251 1.07756 D17 0.00097 0.00012 0.02628 0.01437 0.04062 0.04159 D18 3.13284 0.00010 0.02306 0.01169 0.03472 -3.11563 D19 -0.47179 -0.00007 0.04765 0.01759 0.06529 -0.40651 D20 -2.60321 -0.00003 0.05096 0.01920 0.07034 -2.53286 D21 1.59651 -0.00000 0.05324 0.01973 0.07293 1.66944 D22 -2.59598 0.00002 0.04214 0.01738 0.05952 -2.53646 D23 1.55579 0.00006 0.04545 0.01899 0.06458 1.62037 D24 -0.52768 0.00009 0.04773 0.01952 0.06716 -0.46051 D25 1.63131 0.00000 0.04631 0.01831 0.06449 1.69580 D26 -0.50010 0.00003 0.04962 0.01991 0.06955 -0.43055 D27 -2.58358 0.00006 0.05190 0.02044 0.07214 -2.51144 D28 -3.13580 0.00004 0.00608 0.00263 0.00871 -3.12709 D29 -0.00369 0.00002 0.00294 0.00001 0.00296 -0.00073 D30 0.02772 0.00001 -0.06141 -0.02168 -0.08307 -0.05536 D31 2.10664 -0.00001 -0.07196 -0.02472 -0.09679 2.00985 D32 -2.08214 -0.00003 -0.06806 -0.02407 -0.09197 -2.17411 D33 2.13492 -0.00004 -0.06855 -0.02397 -0.09266 2.04226 D34 -2.06935 -0.00006 -0.07911 -0.02701 -0.10638 -2.17573 D35 0.02506 -0.00008 -0.07520 -0.02635 -0.10156 -0.07650 D36 -2.03113 -0.00004 -0.07074 -0.02524 -0.09585 -2.12699 D37 0.04779 -0.00006 -0.08130 -0.02828 -0.10957 -0.06178 D38 2.14220 -0.00008 -0.07739 -0.02762 -0.10475 2.03744 D39 0.42617 0.00010 0.05361 0.01811 0.07170 0.49787 D40 2.50654 0.00006 0.05243 0.01716 0.06954 2.57608 D41 -1.67523 0.00006 0.05426 0.01785 0.07224 -1.60300 D42 -1.64784 0.00007 0.06157 0.02047 0.08212 -1.56572 D43 0.43253 0.00002 0.06040 0.01952 0.07996 0.51249 D44 2.53395 0.00002 0.06222 0.02021 0.08265 2.61660 D45 2.54779 0.00008 0.05912 0.01965 0.07861 2.62640 D46 -1.65503 0.00003 0.05794 0.01870 0.07645 -1.57858 D47 0.44639 0.00004 0.05977 0.01939 0.07914 0.52553 Item Value Threshold Converged? Maximum Force 0.003076 0.002500 NO RMS Force 0.000399 0.001667 YES Maximum Displacement 0.208258 0.010000 NO RMS Displacement 0.048172 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463913 0.000000 3 C 2.481218 1.517694 0.000000 4 O 3.476539 2.421374 1.212668 0.000000 5 C 2.360445 1.556020 2.573509 3.514438 0.000000 6 C 2.345197 2.459578 3.764135 4.802347 1.555810 7 C 1.464392 2.327594 3.703940 4.684979 2.445475 8 O 2.873399 2.398970 1.356135 2.251598 3.009255 9 H 1.017919 2.070714 2.814243 3.574435 3.278996 10 H 2.151458 1.102785 2.100015 2.500525 2.184820 11 H 3.256914 2.193184 3.101714 3.756972 1.093436 12 H 2.911730 2.189556 2.628209 3.626757 1.092381 13 H 2.844087 3.165935 4.229286 5.369325 2.187880 14 H 3.275756 3.256808 4.631340 5.561610 2.219195 15 H 2.113165 3.293846 4.529385 5.560824 3.376863 16 H 2.152265 2.718813 4.183455 4.970672 2.958945 17 H 3.761428 3.215089 1.869801 2.269663 3.869956 6 7 8 9 10 6 C 0.000000 7 C 1.539755 0.000000 8 O 4.032034 4.106424 0.000000 9 H 3.269601 2.077149 3.323665 0.000000 10 H 3.012653 2.735474 3.290193 2.410313 0.000000 11 H 2.223943 3.193117 3.758151 4.066555 2.346399 12 H 2.193988 3.205899 2.600458 3.862385 3.024211 13 H 1.093494 2.175432 4.144452 3.800613 3.925838 14 H 1.093821 2.194417 5.027749 4.101490 3.530776 15 H 2.213370 1.095084 4.713058 2.515290 3.775448 16 H 2.180433 1.106622 4.856569 2.424686 2.671116 17 H 4.985069 5.051084 0.971641 4.074937 3.963399 11 12 13 14 15 11 H 0.000000 12 H 1.767104 0.000000 13 H 2.968013 2.318430 0.000000 14 H 2.404712 2.927572 1.766769 0.000000 15 H 4.191724 3.962995 2.405775 2.776575 0.000000 16 H 3.396899 3.916630 3.041136 2.382170 1.778768 17 H 4.497193 3.395663 5.086814 5.958826 5.651468 16 17 16 H 0.000000 17 H 5.758257 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.673046 -1.079925 0.314299 2 6 0 0.082624 -0.130645 -0.504769 3 6 0 1.541635 -0.039465 -0.096886 4 8 0 2.478172 -0.188664 -0.852664 5 6 0 -0.705652 1.196546 -0.308851 6 6 0 -2.135090 0.741635 0.103833 7 6 0 -2.081942 -0.795612 0.033902 8 8 0 1.708738 0.249650 1.217492 9 1 0 -0.423339 -2.044078 0.104026 10 1 0 0.093258 -0.394277 -1.575526 11 1 0 -0.694302 1.788528 -1.228107 12 1 0 -0.248442 1.795805 0.481810 13 1 0 -2.353285 1.066873 1.124784 14 1 0 -2.911282 1.150496 -0.549468 15 1 0 -2.725693 -1.283751 0.773169 16 1 0 -2.399631 -1.137873 -0.969364 17 1 0 2.669297 0.295110 1.356590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3474395 1.3382593 1.2855727 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.8285321726 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146239059 A.U. after 12 cycles Convg = 0.6348D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003678367 RMS 0.000457305 Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.72D-01 RLast= 4.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00026 0.00852 0.01187 0.01894 0.02537 Eigenvalues --- 0.03023 0.03622 0.03971 0.04501 0.04850 Eigenvalues --- 0.05115 0.05404 0.05472 0.06057 0.06089 Eigenvalues --- 0.06821 0.06940 0.07006 0.08059 0.08739 Eigenvalues --- 0.09569 0.11218 0.13961 0.16120 0.19525 Eigenvalues --- 0.20590 0.22997 0.26229 0.27051 0.28293 Eigenvalues --- 0.28988 0.32465 0.33742 0.33884 0.34264 Eigenvalues --- 0.34366 0.34435 0.34455 0.34465 0.34638 Eigenvalues --- 0.40846 0.44022 0.51400 0.99461 1.18229 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.436 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03885926 RMS(Int)= 0.00080828 Iteration 2 RMS(Cart)= 0.00100876 RMS(Int)= 0.00014905 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00014904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76639 0.00029 0.00000 0.00184 0.00189 2.76829 R2 2.76730 0.00049 0.00000 -0.00028 -0.00019 2.76711 R3 1.92359 0.00015 0.00000 0.00014 0.00014 1.92373 R4 2.86803 0.00143 0.00000 -0.00050 -0.00050 2.86752 R5 2.94045 -0.00018 0.00000 0.00562 0.00556 2.94601 R6 2.08396 -0.00014 0.00000 -0.00096 -0.00096 2.08300 R7 2.29161 -0.00038 0.00000 0.00067 0.00067 2.29228 R8 2.56272 -0.00167 0.00000 -0.00348 -0.00348 2.55924 R9 2.94006 -0.00027 0.00000 -0.00095 -0.00104 2.93902 R10 2.06630 0.00002 0.00000 0.00001 0.00001 2.06630 R11 2.06430 0.00002 0.00000 0.00021 0.00021 2.06451 R12 2.90971 -0.00005 0.00000 -0.00475 -0.00473 2.90498 R13 2.06640 0.00008 0.00000 0.00019 0.00019 2.06660 R14 2.06702 0.00008 0.00000 0.00007 0.00007 2.06709 R15 2.06941 0.00005 0.00000 0.00009 0.00009 2.06950 R16 2.09121 -0.00017 0.00000 0.00055 0.00055 2.09176 R17 1.83614 0.00368 0.00000 0.00050 0.00050 1.83664 A1 1.83756 -0.00012 0.00000 0.00139 0.00111 1.83866 A2 1.95195 0.00001 0.00000 -0.00146 -0.00131 1.95064 A3 1.96098 0.00004 0.00000 0.00135 0.00147 1.96244 A4 1.96582 -0.00006 0.00000 0.00170 0.00185 1.96767 A5 1.79378 -0.00001 0.00000 0.00536 0.00497 1.79875 A6 1.97492 0.00001 0.00000 -0.00086 -0.00076 1.97416 A7 1.98442 -0.00002 0.00000 -0.00416 -0.00397 1.98045 A8 1.84008 -0.00004 0.00000 0.00004 -0.00006 1.84002 A9 1.90820 0.00012 0.00000 -0.00237 -0.00232 1.90589 A10 2.17432 -0.00035 0.00000 -0.00079 -0.00079 2.17353 A11 1.97332 -0.00008 0.00000 0.00056 0.00056 1.97388 A12 2.13544 0.00043 0.00000 0.00018 0.00018 2.13561 A13 1.82291 0.00011 0.00000 0.00198 0.00124 1.82415 A14 1.92908 0.00003 0.00000 -0.00572 -0.00549 1.92359 A15 1.92517 -0.00009 0.00000 0.00663 0.00682 1.93200 A16 1.97234 -0.00013 0.00000 -0.00295 -0.00276 1.96958 A17 1.93153 0.00002 0.00000 0.00190 0.00209 1.93362 A18 1.88300 0.00005 0.00000 -0.00148 -0.00159 1.88141 A19 1.82157 0.00014 0.00000 -0.00276 -0.00341 1.81816 A20 1.92199 -0.00000 0.00000 -0.00184 -0.00169 1.92030 A21 1.96520 -0.00013 0.00000 0.00181 0.00201 1.96721 A22 1.92435 -0.00008 0.00000 -0.00616 -0.00598 1.91837 A23 1.95040 0.00003 0.00000 0.00590 0.00610 1.95650 A24 1.88060 0.00003 0.00000 0.00260 0.00250 1.88310 A25 1.79092 -0.00013 0.00000 -0.00507 -0.00543 1.78549 A26 1.92812 0.00003 0.00000 0.00118 0.00130 1.92942 A27 1.97115 0.00001 0.00000 0.00128 0.00138 1.97253 A28 1.97586 0.00009 0.00000 0.00083 0.00100 1.97686 A29 1.91776 0.00002 0.00000 0.00086 0.00088 1.91864 A30 1.88116 -0.00001 0.00000 0.00079 0.00074 1.88189 A31 1.84475 -0.00036 0.00000 -0.00133 -0.00133 1.84342 D1 2.89429 -0.00009 0.00000 -0.02674 -0.02680 2.86749 D2 0.75180 -0.00003 0.00000 -0.02607 -0.02619 0.72560 D3 -1.30395 -0.00017 0.00000 -0.02607 -0.02607 -1.33001 D4 -1.25442 -0.00012 0.00000 -0.02504 -0.02505 -1.27946 D5 2.88628 -0.00006 0.00000 -0.02436 -0.02444 2.86183 D6 0.83053 -0.00020 0.00000 -0.02436 -0.02432 0.80622 D7 -0.79126 0.00007 0.00000 -0.01524 -0.01507 -0.80633 D8 -2.90258 0.00003 0.00000 -0.01390 -0.01379 -2.91636 D9 1.27231 0.00002 0.00000 -0.01665 -0.01662 1.25569 D10 -2.91990 0.00012 0.00000 -0.01514 -0.01504 -2.93494 D11 1.25196 0.00008 0.00000 -0.01380 -0.01375 1.23821 D12 -0.85634 0.00007 0.00000 -0.01655 -0.01659 -0.87293 D13 2.20318 0.00008 0.00000 0.03489 0.03503 2.23821 D14 -0.95404 0.00012 0.00000 0.03151 0.03165 -0.92239 D15 -2.04841 0.00001 0.00000 0.04014 0.04001 -2.00840 D16 1.07756 0.00005 0.00000 0.03676 0.03663 1.11419 D17 0.04159 0.00012 0.00000 0.03489 0.03488 0.07647 D18 -3.11563 0.00017 0.00000 0.03151 0.03150 -3.08413 D19 -0.40651 -0.00005 0.00000 0.05511 0.05512 -0.35138 D20 -2.53286 0.00003 0.00000 0.06052 0.06060 -2.47227 D21 1.66944 0.00000 0.00000 0.06177 0.06174 1.73118 D22 -2.53646 0.00005 0.00000 0.05175 0.05175 -2.48471 D23 1.62037 0.00012 0.00000 0.05716 0.05722 1.67759 D24 -0.46051 0.00009 0.00000 0.05841 0.05836 -0.40215 D25 1.69580 0.00002 0.00000 0.05590 0.05584 1.75164 D26 -0.43055 0.00009 0.00000 0.06131 0.06131 -0.36924 D27 -2.51144 0.00007 0.00000 0.06256 0.06245 -2.44898 D28 -3.12709 -0.00003 0.00000 0.00575 0.00575 -3.12134 D29 -0.00073 -0.00000 0.00000 0.00244 0.00244 0.00171 D30 -0.05536 -0.00001 0.00000 -0.06332 -0.06333 -0.11869 D31 2.00985 -0.00002 0.00000 -0.07296 -0.07302 1.93683 D32 -2.17411 -0.00007 0.00000 -0.06973 -0.06967 -2.24378 D33 2.04226 0.00002 0.00000 -0.07062 -0.07070 1.97156 D34 -2.17573 0.00002 0.00000 -0.08026 -0.08038 -2.25611 D35 -0.07650 -0.00003 0.00000 -0.07703 -0.07704 -0.15354 D36 -2.12699 0.00001 0.00000 -0.07322 -0.07317 -2.20015 D37 -0.06178 0.00000 0.00000 -0.08286 -0.08285 -0.14464 D38 2.03744 -0.00005 0.00000 -0.07962 -0.07951 1.95794 D39 0.49787 0.00001 0.00000 0.04915 0.04913 0.54700 D40 2.57608 0.00001 0.00000 0.04786 0.04784 2.62392 D41 -1.60300 0.00006 0.00000 0.05004 0.05009 -1.55291 D42 -1.56572 -0.00003 0.00000 0.05585 0.05587 -1.50984 D43 0.51249 -0.00004 0.00000 0.05456 0.05458 0.56707 D44 2.61660 0.00002 0.00000 0.05674 0.05683 2.67343 D45 2.62640 -0.00004 0.00000 0.05285 0.05277 2.67917 D46 -1.57858 -0.00004 0.00000 0.05156 0.05148 -1.52710 D47 0.52553 0.00001 0.00000 0.05374 0.05373 0.57926 Item Value Threshold Converged? Maximum Force 0.003678 0.002500 NO RMS Force 0.000457 0.001667 YES Maximum Displacement 0.163621 0.010000 NO RMS Displacement 0.038827 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464914 0.000000 3 C 2.483352 1.517427 0.000000 4 O 3.489332 2.420940 1.213023 0.000000 5 C 2.368232 1.558963 2.572421 3.498678 0.000000 6 C 2.338039 2.462655 3.747255 4.790401 1.555261 7 C 1.464292 2.329294 3.702177 4.694350 2.439827 8 O 2.860436 2.397688 1.354294 2.250373 3.025313 9 H 1.017994 2.070784 2.826997 3.604923 3.282764 10 H 2.151421 1.102275 2.099374 2.500314 2.185311 11 H 3.244828 2.191791 3.122831 3.759005 1.093441 12 H 2.954193 2.197199 2.619796 3.585119 1.092492 13 H 2.803717 3.134987 4.161041 5.305356 2.186237 14 H 3.283341 3.286854 4.641083 5.582848 2.220153 15 H 2.114032 3.297386 4.529432 5.572408 3.383501 16 H 2.153362 2.713299 4.183702 4.985377 2.927336 17 H 3.754685 3.213460 1.867494 2.267004 3.877770 6 7 8 9 10 6 C 0.000000 7 C 1.537249 0.000000 8 O 3.997105 4.087311 0.000000 9 H 3.265200 2.078088 3.318512 0.000000 10 H 3.042416 2.749703 3.287586 2.402166 0.000000 11 H 2.221512 3.156019 3.808204 4.044636 2.330403 12 H 2.195096 3.230540 2.636343 3.901843 3.015007 13 H 1.093596 2.168949 4.048836 3.763140 3.925814 14 H 1.093856 2.196562 5.007231 4.116109 3.604353 15 H 2.211877 1.095130 4.694938 2.512392 3.785472 16 H 2.179094 1.106913 4.840849 2.432219 2.680175 17 H 4.948016 5.036237 0.971908 4.080169 3.960406 11 12 13 14 15 11 H 0.000000 12 H 1.766173 0.000000 13 H 2.987384 2.322216 0.000000 14 H 2.407162 2.904203 1.768491 0.000000 15 H 4.165428 4.011973 2.410562 2.760633 0.000000 16 H 3.316723 3.908209 3.046380 2.399068 1.779521 17 H 4.543705 3.409216 4.985568 5.936759 5.637949 16 17 16 H 0.000000 17 H 5.748566 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.678786 -1.098154 0.254877 2 6 0 0.085960 -0.118260 -0.520328 3 6 0 1.539429 -0.036936 -0.092076 4 8 0 2.484688 -0.122114 -0.847492 5 6 0 -0.703896 1.206124 -0.291194 6 6 0 -2.116582 0.743385 0.166000 7 6 0 -2.085474 -0.784168 -0.003559 8 8 0 1.690669 0.167103 1.238189 9 1 0 -0.439997 -2.053363 -0.003712 10 1 0 0.110315 -0.343803 -1.599007 11 1 0 -0.727549 1.795980 -1.211587 12 1 0 -0.225446 1.812227 0.481634 13 1 0 -2.271877 0.998307 1.218070 14 1 0 -2.920648 1.205528 -0.414019 15 1 0 -2.733375 -1.311304 0.704721 16 1 0 -2.408991 -1.056932 -1.026395 17 1 0 2.649596 0.219665 1.387525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360042 1.3413622 1.2916452 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.9895039820 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146277896 A.U. after 12 cycles Convg = 0.3290D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003500797 RMS 0.000413346 Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.89D-01 RLast= 3.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00710 0.01161 0.01923 0.02532 Eigenvalues --- 0.03039 0.03615 0.03973 0.04503 0.04853 Eigenvalues --- 0.05127 0.05412 0.05482 0.06074 0.06102 Eigenvalues --- 0.06784 0.06911 0.07009 0.08022 0.08732 Eigenvalues --- 0.09551 0.11176 0.14048 0.16110 0.19507 Eigenvalues --- 0.20670 0.23087 0.26262 0.26780 0.28304 Eigenvalues --- 0.28965 0.33219 0.33762 0.33887 0.34267 Eigenvalues --- 0.34365 0.34454 0.34459 0.34600 0.34642 Eigenvalues --- 0.39881 0.44038 0.53373 0.89412 1.00354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.401 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04358109 RMS(Int)= 0.00093497 Iteration 2 RMS(Cart)= 0.00117192 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76829 -0.00012 0.00000 0.00180 0.00181 2.77010 R2 2.76711 0.00036 0.00000 0.00119 0.00130 2.76841 R3 1.92373 0.00002 0.00000 -0.00008 -0.00008 1.92365 R4 2.86752 0.00150 0.00000 0.00275 0.00275 2.87027 R5 2.94601 -0.00020 0.00000 0.00497 0.00486 2.95087 R6 2.08300 -0.00008 0.00000 -0.00131 -0.00131 2.08169 R7 2.29228 -0.00055 0.00000 0.00033 0.00033 2.29261 R8 2.55924 -0.00040 0.00000 -0.00417 -0.00417 2.55507 R9 2.93902 -0.00043 0.00000 -0.00357 -0.00365 2.93537 R10 2.06630 0.00000 0.00000 0.00003 0.00003 2.06633 R11 2.06451 0.00004 0.00000 0.00041 0.00041 2.06492 R12 2.90498 0.00004 0.00000 -0.00444 -0.00437 2.90061 R13 2.06660 0.00008 0.00000 0.00043 0.00043 2.06703 R14 2.06709 0.00006 0.00000 0.00018 0.00018 2.06727 R15 2.06950 0.00003 0.00000 0.00012 0.00012 2.06961 R16 2.09176 -0.00019 0.00000 0.00001 0.00001 2.09178 R17 1.83664 0.00350 0.00000 0.00398 0.00398 1.84062 A1 1.83866 -0.00001 0.00000 0.00528 0.00491 1.84358 A2 1.95064 -0.00001 0.00000 -0.00203 -0.00183 1.94881 A3 1.96244 0.00000 0.00000 0.00042 0.00054 1.96299 A4 1.96767 -0.00000 0.00000 0.00042 0.00062 1.96830 A5 1.79875 -0.00003 0.00000 0.00615 0.00564 1.80439 A6 1.97416 0.00001 0.00000 0.00062 0.00074 1.97491 A7 1.98045 -0.00010 0.00000 -0.00628 -0.00605 1.97439 A8 1.84002 -0.00005 0.00000 -0.00123 -0.00135 1.83867 A9 1.90589 0.00017 0.00000 0.00020 0.00028 1.90617 A10 2.17353 -0.00037 0.00000 -0.00194 -0.00195 2.17158 A11 1.97388 -0.00009 0.00000 0.00049 0.00048 1.97436 A12 2.13561 0.00047 0.00000 0.00133 0.00132 2.13694 A13 1.82415 0.00014 0.00000 0.00268 0.00183 1.82598 A14 1.92359 0.00005 0.00000 -0.00535 -0.00507 1.91852 A15 1.93200 -0.00010 0.00000 0.00712 0.00732 1.93932 A16 1.96958 -0.00016 0.00000 -0.00554 -0.00532 1.96426 A17 1.93362 0.00001 0.00000 0.00321 0.00343 1.93705 A18 1.88141 0.00005 0.00000 -0.00179 -0.00191 1.87949 A19 1.81816 0.00009 0.00000 -0.00248 -0.00313 1.81503 A20 1.92030 -0.00001 0.00000 -0.00038 -0.00023 1.92007 A21 1.96721 -0.00009 0.00000 -0.00052 -0.00031 1.96690 A22 1.91837 -0.00001 0.00000 -0.00504 -0.00485 1.91352 A23 1.95650 0.00001 0.00000 0.00559 0.00578 1.96228 A24 1.88310 0.00001 0.00000 0.00244 0.00234 1.88544 A25 1.78549 -0.00019 0.00000 -0.00419 -0.00449 1.78100 A26 1.92942 0.00005 0.00000 -0.00056 -0.00046 1.92896 A27 1.97253 0.00001 0.00000 0.00185 0.00193 1.97446 A28 1.97686 0.00007 0.00000 0.00057 0.00075 1.97761 A29 1.91864 0.00008 0.00000 0.00161 0.00159 1.92023 A30 1.88189 -0.00003 0.00000 0.00065 0.00060 1.88250 A31 1.84342 -0.00012 0.00000 -0.00149 -0.00149 1.84193 D1 2.86749 -0.00014 0.00000 -0.04171 -0.04175 2.82574 D2 0.72560 -0.00001 0.00000 -0.03830 -0.03840 0.68720 D3 -1.33001 -0.00020 0.00000 -0.04256 -0.04253 -1.37254 D4 -1.27946 -0.00015 0.00000 -0.03895 -0.03897 -1.31843 D5 2.86183 -0.00002 0.00000 -0.03554 -0.03561 2.82622 D6 0.80622 -0.00021 0.00000 -0.03980 -0.03975 0.76647 D7 -0.80633 0.00006 0.00000 -0.00344 -0.00322 -0.80955 D8 -2.91636 0.00006 0.00000 -0.00146 -0.00134 -2.91770 D9 1.25569 0.00005 0.00000 -0.00317 -0.00311 1.25258 D10 -2.93494 0.00007 0.00000 -0.00467 -0.00453 -2.93947 D11 1.23821 0.00007 0.00000 -0.00269 -0.00265 1.23556 D12 -0.87293 0.00007 0.00000 -0.00439 -0.00442 -0.87735 D13 2.23821 0.00010 0.00000 0.04195 0.04214 2.28035 D14 -0.92239 0.00008 0.00000 0.03483 0.03502 -0.88737 D15 -2.00840 -0.00000 0.00000 0.04586 0.04567 -1.96272 D16 1.11419 -0.00002 0.00000 0.03874 0.03855 1.15274 D17 0.07647 0.00012 0.00000 0.04177 0.04176 0.11823 D18 -3.08413 0.00011 0.00000 0.03465 0.03465 -3.04949 D19 -0.35138 -0.00003 0.00000 0.06296 0.06297 -0.28842 D20 -2.47227 0.00005 0.00000 0.07080 0.07088 -2.40138 D21 1.73118 0.00001 0.00000 0.07193 0.07189 1.80307 D22 -2.48471 0.00004 0.00000 0.06182 0.06182 -2.42289 D23 1.67759 0.00012 0.00000 0.06967 0.06974 1.74733 D24 -0.40215 0.00009 0.00000 0.07080 0.07075 -0.33141 D25 1.75164 0.00005 0.00000 0.06710 0.06703 1.81867 D26 -0.36924 0.00012 0.00000 0.07494 0.07495 -0.29429 D27 -2.44898 0.00009 0.00000 0.07607 0.07596 -2.37303 D28 -3.12134 -0.00001 0.00000 0.00777 0.00778 -3.11357 D29 0.00171 -0.00004 0.00000 0.00079 0.00078 0.00249 D30 -0.11869 -0.00004 0.00000 -0.06452 -0.06455 -0.18324 D31 1.93683 -0.00001 0.00000 -0.07193 -0.07200 1.86483 D32 -2.24378 -0.00006 0.00000 -0.06943 -0.06939 -2.31317 D33 1.97156 0.00003 0.00000 -0.07229 -0.07238 1.89918 D34 -2.25611 0.00006 0.00000 -0.07970 -0.07984 -2.33595 D35 -0.15354 0.00001 0.00000 -0.07720 -0.07722 -0.23076 D36 -2.20015 -0.00001 0.00000 -0.07614 -0.07609 -2.27624 D37 -0.14464 0.00002 0.00000 -0.08355 -0.08354 -0.22818 D38 1.95794 -0.00003 0.00000 -0.08105 -0.08093 1.87701 D39 0.54700 -0.00003 0.00000 0.04282 0.04278 0.58978 D40 2.62392 -0.00005 0.00000 0.03986 0.03984 2.66376 D41 -1.55291 0.00002 0.00000 0.04222 0.04226 -1.51064 D42 -1.50984 -0.00006 0.00000 0.04701 0.04702 -1.46282 D43 0.56707 -0.00009 0.00000 0.04405 0.04409 0.61116 D44 2.67343 -0.00001 0.00000 0.04642 0.04651 2.71994 D45 2.67917 -0.00008 0.00000 0.04370 0.04360 2.72277 D46 -1.52710 -0.00010 0.00000 0.04074 0.04067 -1.48643 D47 0.57926 -0.00003 0.00000 0.04311 0.04309 0.62235 Item Value Threshold Converged? Maximum Force 0.003501 0.002500 NO RMS Force 0.000413 0.001667 YES Maximum Displacement 0.173204 0.010000 NO RMS Displacement 0.043519 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465873 0.000000 3 C 2.485879 1.518880 0.000000 4 O 3.503647 2.421192 1.213199 0.000000 5 C 2.376314 1.561534 2.570665 3.478874 0.000000 6 C 2.332506 2.464909 3.724769 4.772097 1.553332 7 C 1.464979 2.334961 3.701765 4.708245 2.433509 8 O 2.846184 2.397514 1.352087 2.249375 3.041496 9 H 1.017953 2.070381 2.845600 3.643349 3.284636 10 H 2.152239 1.101581 2.099091 2.499983 2.187269 11 H 3.228595 2.190365 3.149051 3.764966 1.093456 12 H 3.001098 2.204938 2.609313 3.532508 1.092711 13 H 2.769852 3.103279 4.084018 5.230451 2.184534 14 H 3.289527 3.313357 4.642815 5.594695 2.218291 15 H 2.114352 3.302000 4.525189 5.584367 3.386689 16 H 2.155308 2.719453 4.196178 5.017860 2.899459 17 H 3.749207 3.214666 1.866082 2.265298 3.886033 6 7 8 9 10 6 C 0.000000 7 C 1.534934 0.000000 8 O 3.952209 4.061796 0.000000 9 H 3.260778 2.079029 3.319757 0.000000 10 H 3.077829 2.777483 3.284440 2.390550 0.000000 11 H 2.216045 3.114703 3.862169 4.014290 2.316653 12 H 2.196030 3.254627 2.678101 3.944856 3.002916 13 H 1.093824 2.163542 3.940131 3.732483 3.928804 14 H 1.093952 2.198671 4.974412 4.126218 3.681336 15 H 2.210384 1.095191 4.661342 2.512089 3.808120 16 H 2.178232 1.106920 4.827768 2.436342 2.715160 17 H 4.901508 5.017657 0.974015 4.095568 3.958498 11 12 13 14 15 11 H 0.000000 12 H 1.765129 0.000000 13 H 3.003652 2.330676 0.000000 14 H 2.405881 2.877784 1.770256 0.000000 15 H 4.132925 4.056185 2.414958 2.748506 0.000000 16 H 3.236793 3.901404 3.050146 2.414587 1.779965 17 H 4.596291 3.425889 4.870395 5.902288 5.611273 16 17 16 H 0.000000 17 H 5.745352 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.685642 -1.118576 0.170327 2 6 0 0.089713 -0.098869 -0.542278 3 6 0 1.537064 -0.035321 -0.086061 4 8 0 2.492550 -0.038450 -0.833649 5 6 0 -0.700419 1.218261 -0.260769 6 6 0 -2.091056 0.741639 0.241029 7 6 0 -2.091499 -0.766631 -0.043830 8 8 0 1.666954 0.058856 1.256473 9 1 0 -0.464873 -2.056322 -0.158492 10 1 0 0.133982 -0.269742 -1.629625 11 1 0 -0.766509 1.815597 -1.174261 12 1 0 -0.197791 1.824562 0.496715 13 1 0 -2.179131 0.912376 1.317849 14 1 0 -2.918304 1.259922 -0.252705 15 1 0 -2.737166 -1.335413 0.633698 16 1 0 -2.434472 -0.956703 -1.078969 17 1 0 2.624913 0.118033 1.422358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3185257 1.3463180 1.2986174 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 391.1540862835 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146330405 A.U. after 12 cycles Convg = 0.8879D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001627557 RMS 0.000244697 Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00510 0.01185 0.01941 0.02508 Eigenvalues --- 0.03059 0.03611 0.03973 0.04511 0.04865 Eigenvalues --- 0.05120 0.05431 0.05498 0.06089 0.06105 Eigenvalues --- 0.06731 0.06890 0.07025 0.07993 0.08752 Eigenvalues --- 0.09596 0.11153 0.14048 0.16090 0.19430 Eigenvalues --- 0.20654 0.23453 0.26221 0.26643 0.28227 Eigenvalues --- 0.28889 0.33593 0.33792 0.33886 0.34268 Eigenvalues --- 0.34370 0.34447 0.34458 0.34616 0.34646 Eigenvalues --- 0.37736 0.44053 0.55292 0.81710 1.00332 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.285 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03873790 RMS(Int)= 0.00067408 Iteration 2 RMS(Cart)= 0.00085412 RMS(Int)= 0.00012593 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77010 -0.00042 0.00000 -0.00033 -0.00035 2.76974 R2 2.76841 0.00005 0.00000 0.00085 0.00094 2.76935 R3 1.92365 -0.00006 0.00000 -0.00032 -0.00032 1.92333 R4 2.87027 0.00094 0.00000 0.00461 0.00461 2.87488 R5 2.95087 -0.00018 0.00000 0.00298 0.00287 2.95375 R6 2.08169 0.00001 0.00000 -0.00079 -0.00079 2.08089 R7 2.29261 -0.00046 0.00000 -0.00065 -0.00065 2.29196 R8 2.55507 0.00104 0.00000 -0.00005 -0.00005 2.55502 R9 2.93537 -0.00029 0.00000 -0.00398 -0.00402 2.93135 R10 2.06633 0.00001 0.00000 0.00008 0.00008 2.06642 R11 2.06492 0.00001 0.00000 0.00026 0.00026 2.06519 R12 2.90061 0.00008 0.00000 -0.00304 -0.00296 2.89765 R13 2.06703 0.00002 0.00000 0.00028 0.00028 2.06731 R14 2.06727 0.00004 0.00000 0.00024 0.00024 2.06751 R15 2.06961 0.00001 0.00000 0.00014 0.00014 2.06975 R16 2.09178 -0.00014 0.00000 -0.00031 -0.00031 2.09146 R17 1.84062 0.00163 0.00000 0.00465 0.00465 1.84527 A1 1.84358 0.00011 0.00000 0.00779 0.00745 1.85103 A2 1.94881 -0.00002 0.00000 -0.00009 0.00006 1.94888 A3 1.96299 -0.00002 0.00000 0.00085 0.00093 1.96392 A4 1.96830 0.00010 0.00000 0.00033 0.00050 1.96880 A5 1.80439 -0.00001 0.00000 0.00518 0.00475 1.80914 A6 1.97491 -0.00002 0.00000 0.00205 0.00214 1.97705 A7 1.97439 -0.00019 0.00000 -0.00755 -0.00737 1.96702 A8 1.83867 -0.00002 0.00000 -0.00196 -0.00206 1.83661 A9 1.90617 0.00014 0.00000 0.00192 0.00198 1.90815 A10 2.17158 -0.00024 0.00000 -0.00151 -0.00151 2.17007 A11 1.97436 -0.00006 0.00000 -0.00021 -0.00021 1.97415 A12 2.13694 0.00030 0.00000 0.00166 0.00166 2.13859 A13 1.82598 0.00009 0.00000 0.00228 0.00165 1.82763 A14 1.91852 0.00004 0.00000 -0.00337 -0.00317 1.91535 A15 1.93932 -0.00007 0.00000 0.00480 0.00495 1.94427 A16 1.96426 -0.00008 0.00000 -0.00516 -0.00500 1.95926 A17 1.93705 -0.00001 0.00000 0.00318 0.00335 1.94040 A18 1.87949 0.00003 0.00000 -0.00156 -0.00166 1.87783 A19 1.81503 -0.00002 0.00000 -0.00237 -0.00280 1.81223 A20 1.92007 0.00001 0.00000 0.00142 0.00152 1.92159 A21 1.96690 0.00002 0.00000 -0.00100 -0.00085 1.96605 A22 1.91352 0.00006 0.00000 -0.00202 -0.00189 1.91164 A23 1.96228 -0.00003 0.00000 0.00253 0.00265 1.96493 A24 1.88544 -0.00002 0.00000 0.00130 0.00122 1.88666 A25 1.78100 -0.00015 0.00000 -0.00263 -0.00281 1.77819 A26 1.92896 0.00006 0.00000 -0.00135 -0.00128 1.92767 A27 1.97446 -0.00001 0.00000 0.00165 0.00170 1.97616 A28 1.97761 0.00001 0.00000 0.00006 0.00018 1.97779 A29 1.92023 0.00012 0.00000 0.00190 0.00187 1.92211 A30 1.88250 -0.00002 0.00000 0.00032 0.00030 1.88279 A31 1.84193 0.00012 0.00000 -0.00124 -0.00124 1.84069 D1 2.82574 -0.00019 0.00000 -0.04567 -0.04570 2.78004 D2 0.68720 -0.00001 0.00000 -0.04003 -0.04010 0.64711 D3 -1.37254 -0.00016 0.00000 -0.04651 -0.04647 -1.41902 D4 -1.31843 -0.00016 0.00000 -0.03963 -0.03964 -1.35807 D5 2.82622 0.00003 0.00000 -0.03399 -0.03404 2.79218 D6 0.76647 -0.00013 0.00000 -0.04046 -0.04041 0.72606 D7 -0.80955 0.00002 0.00000 0.00625 0.00642 -0.80313 D8 -2.91770 0.00007 0.00000 0.00830 0.00838 -2.90932 D9 1.25258 0.00007 0.00000 0.00771 0.00775 1.26033 D10 -2.93947 -0.00001 0.00000 0.00070 0.00080 -2.93867 D11 1.23556 0.00003 0.00000 0.00274 0.00277 1.23833 D12 -0.87735 0.00003 0.00000 0.00215 0.00214 -0.87521 D13 2.28035 0.00003 0.00000 0.03122 0.03138 2.31172 D14 -0.88737 0.00007 0.00000 0.02878 0.02894 -0.85843 D15 -1.96272 -0.00005 0.00000 0.03292 0.03276 -1.92996 D16 1.15274 -0.00001 0.00000 0.03048 0.03033 1.18307 D17 0.11823 0.00001 0.00000 0.02982 0.02982 0.14805 D18 -3.04949 0.00005 0.00000 0.02738 0.02738 -3.02210 D19 -0.28842 0.00004 0.00000 0.05684 0.05685 -0.23157 D20 -2.40138 0.00006 0.00000 0.06340 0.06346 -2.33792 D21 1.80307 0.00005 0.00000 0.06449 0.06446 1.86752 D22 -2.42289 0.00003 0.00000 0.05721 0.05721 -2.36568 D23 1.74733 0.00005 0.00000 0.06376 0.06382 1.81115 D24 -0.33141 0.00004 0.00000 0.06486 0.06482 -0.26659 D25 1.81867 0.00008 0.00000 0.06299 0.06294 1.88162 D26 -0.29429 0.00010 0.00000 0.06954 0.06956 -0.22473 D27 -2.37303 0.00008 0.00000 0.07064 0.07055 -2.30248 D28 -3.11357 -0.00004 0.00000 0.00385 0.00385 -3.10972 D29 0.00249 -0.00001 0.00000 0.00141 0.00141 0.00390 D30 -0.18324 -0.00005 0.00000 -0.05282 -0.05284 -0.23608 D31 1.86483 0.00000 0.00000 -0.05578 -0.05583 1.80900 D32 -2.31317 -0.00001 0.00000 -0.05380 -0.05378 -2.36695 D33 1.89918 0.00001 0.00000 -0.05821 -0.05828 1.84090 D34 -2.33595 0.00006 0.00000 -0.06118 -0.06127 -2.39722 D35 -0.23076 0.00005 0.00000 -0.05920 -0.05922 -0.28998 D36 -2.27624 -0.00002 0.00000 -0.06154 -0.06150 -2.33775 D37 -0.22818 0.00003 0.00000 -0.06451 -0.06450 -0.29267 D38 1.87701 0.00002 0.00000 -0.06253 -0.06244 1.81457 D39 0.58978 -0.00005 0.00000 0.02922 0.02918 0.61896 D40 2.66376 -0.00007 0.00000 0.02604 0.02603 2.68980 D41 -1.51064 -0.00001 0.00000 0.02786 0.02789 -1.48276 D42 -1.46282 -0.00007 0.00000 0.02979 0.02978 -1.43304 D43 0.61116 -0.00009 0.00000 0.02661 0.02664 0.63780 D44 2.71994 -0.00003 0.00000 0.02843 0.02849 2.74843 D45 2.72277 -0.00006 0.00000 0.02788 0.02780 2.75058 D46 -1.48643 -0.00008 0.00000 0.02470 0.02466 -1.46177 D47 0.62235 -0.00002 0.00000 0.02653 0.02651 0.64886 Item Value Threshold Converged? Maximum Force 0.001628 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.145578 0.010000 NO RMS Displacement 0.038672 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465686 0.000000 3 C 2.488186 1.521319 0.000000 4 O 3.513900 2.422170 1.212855 0.000000 5 C 2.381833 1.563055 2.567686 3.462091 0.000000 6 C 2.329001 2.466002 3.701306 4.752669 1.551205 7 C 1.465475 2.341793 3.701280 4.720529 2.427933 8 O 2.835549 2.399413 1.352059 2.250072 3.052889 9 H 1.017784 2.070130 2.865518 3.677147 3.284417 10 H 2.153224 1.101161 2.099309 2.500095 2.189768 11 H 3.211542 2.189418 3.172517 3.776376 1.093500 12 H 3.039299 2.209962 2.597468 3.484230 1.092849 13 H 2.749021 3.078264 4.015493 5.162831 2.183878 14 H 3.292711 3.331890 4.637104 5.597880 2.215892 15 H 2.113930 3.305850 4.517337 5.590993 3.386971 16 H 2.156789 2.732523 4.214147 5.055043 2.880112 17 H 3.745763 3.218389 1.866977 2.266125 3.892232 6 7 8 9 10 6 C 0.000000 7 C 1.533369 0.000000 8 O 3.906942 4.035988 0.000000 9 H 3.257694 2.079960 3.327328 0.000000 10 H 3.110294 2.809645 3.283378 2.381080 0.000000 11 H 2.210643 3.079508 3.905555 3.984182 2.308591 12 H 2.196664 3.272493 2.712355 3.979148 2.989870 13 H 1.093972 2.160897 3.841977 3.714280 3.933991 14 H 1.094077 2.199244 4.937261 4.131283 3.745141 15 H 2.209173 1.095265 4.622118 2.513144 3.835434 16 H 2.178104 1.106753 4.818923 2.438273 2.762374 17 H 4.855231 4.998170 0.976476 4.114954 3.959155 11 12 13 14 15 11 H 0.000000 12 H 1.764205 0.000000 13 H 3.015108 2.341034 0.000000 14 H 2.404463 2.856326 1.771263 0.000000 15 H 4.103763 4.087363 2.418573 2.740273 0.000000 16 H 3.174560 3.896696 3.052914 2.424211 1.780081 17 H 4.641492 3.440099 4.766227 5.863843 5.577627 16 17 16 H 0.000000 17 H 5.746099 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.691645 -1.131647 0.092501 2 6 0 0.092755 -0.081966 -0.564098 3 6 0 1.534570 -0.033968 -0.081108 4 8 0 2.499603 0.027282 -0.813211 5 6 0 -0.696574 1.227140 -0.237998 6 6 0 -2.064859 0.737471 0.304456 7 6 0 -2.096947 -0.749120 -0.070027 8 8 0 1.642964 -0.030991 1.266596 9 1 0 -0.490109 -2.050257 -0.296630 10 1 0 0.157552 -0.205999 -1.656330 11 1 0 -0.802047 1.830249 -1.144021 12 1 0 -0.172249 1.834544 0.503934 13 1 0 -2.096581 0.841131 1.393045 14 1 0 -2.908004 1.294617 -0.114708 15 1 0 -2.735192 -1.348343 0.588138 16 1 0 -2.465994 -0.873021 -1.106055 17 1 0 2.599927 0.030943 1.450689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2978082 1.3521531 1.3053558 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 391.2933985828 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146359879 A.U. after 12 cycles Convg = 0.6726D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000917273 RMS 0.000126332 Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.69D-01 RLast= 3.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00023 0.00399 0.01195 0.01906 0.02483 Eigenvalues --- 0.03117 0.03584 0.03972 0.04517 0.04882 Eigenvalues --- 0.05130 0.05456 0.05514 0.06091 0.06119 Eigenvalues --- 0.06691 0.06865 0.07040 0.07986 0.08779 Eigenvalues --- 0.09600 0.11158 0.14039 0.16125 0.19321 Eigenvalues --- 0.20725 0.23327 0.26134 0.26723 0.28128 Eigenvalues --- 0.28882 0.33044 0.33685 0.33877 0.34266 Eigenvalues --- 0.34339 0.34372 0.34458 0.34467 0.34636 Eigenvalues --- 0.38013 0.44046 0.53487 0.89010 1.00877 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.357 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02315486 RMS(Int)= 0.00022607 Iteration 2 RMS(Cart)= 0.00029068 RMS(Int)= 0.00004584 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76974 -0.00031 0.00000 -0.00080 -0.00082 2.76893 R2 2.76935 -0.00015 0.00000 -0.00004 -0.00001 2.76934 R3 1.92333 -0.00011 0.00000 -0.00041 -0.00041 1.92292 R4 2.87488 0.00005 0.00000 0.00210 0.00210 2.87698 R5 2.95375 0.00003 0.00000 0.00177 0.00173 2.95548 R6 2.08089 0.00001 0.00000 -0.00038 -0.00038 2.08051 R7 2.29196 0.00003 0.00000 -0.00023 -0.00023 2.29173 R8 2.55502 0.00092 0.00000 0.00105 0.00105 2.55607 R9 2.93135 -0.00011 0.00000 -0.00233 -0.00233 2.92902 R10 2.06642 0.00001 0.00000 0.00008 0.00008 2.06649 R11 2.06519 0.00001 0.00000 0.00015 0.00015 2.06534 R12 2.89765 0.00012 0.00000 -0.00107 -0.00104 2.89661 R13 2.06731 -0.00002 0.00000 0.00006 0.00006 2.06737 R14 2.06751 0.00001 0.00000 0.00014 0.00014 2.06764 R15 2.06975 0.00001 0.00000 0.00010 0.00010 2.06985 R16 2.09146 -0.00005 0.00000 -0.00021 -0.00021 2.09125 R17 1.84527 -0.00058 0.00000 0.00113 0.00113 1.84641 A1 1.85103 0.00010 0.00000 0.00565 0.00551 1.85654 A2 1.94888 -0.00002 0.00000 0.00074 0.00079 1.94966 A3 1.96392 -0.00000 0.00000 0.00138 0.00141 1.96533 A4 1.96880 0.00006 0.00000 0.00002 0.00008 1.96888 A5 1.80914 -0.00000 0.00000 0.00297 0.00280 1.81194 A6 1.97705 -0.00002 0.00000 0.00151 0.00155 1.97860 A7 1.96702 -0.00008 0.00000 -0.00421 -0.00414 1.96289 A8 1.83661 -0.00001 0.00000 -0.00144 -0.00147 1.83513 A9 1.90815 0.00004 0.00000 0.00112 0.00115 1.90930 A10 2.17007 -0.00001 0.00000 -0.00049 -0.00050 2.16958 A11 1.97415 -0.00000 0.00000 -0.00022 -0.00022 1.97393 A12 2.13859 0.00002 0.00000 0.00057 0.00057 2.13916 A13 1.82763 0.00003 0.00000 0.00113 0.00091 1.82853 A14 1.91535 0.00000 0.00000 -0.00151 -0.00144 1.91391 A15 1.94427 -0.00001 0.00000 0.00225 0.00231 1.94658 A16 1.95926 -0.00001 0.00000 -0.00281 -0.00275 1.95651 A17 1.94040 -0.00002 0.00000 0.00179 0.00185 1.94225 A18 1.87783 0.00001 0.00000 -0.00082 -0.00085 1.87698 A19 1.81223 -0.00008 0.00000 -0.00184 -0.00198 1.81025 A20 1.92159 -0.00001 0.00000 0.00075 0.00079 1.92238 A21 1.96605 0.00006 0.00000 -0.00028 -0.00023 1.96582 A22 1.91164 0.00005 0.00000 -0.00029 -0.00025 1.91138 A23 1.96493 -0.00001 0.00000 0.00093 0.00097 1.96590 A24 1.88666 -0.00002 0.00000 0.00066 0.00064 1.88730 A25 1.77819 0.00000 0.00000 -0.00058 -0.00064 1.77755 A26 1.92767 0.00002 0.00000 -0.00082 -0.00080 1.92687 A27 1.97616 -0.00001 0.00000 0.00122 0.00123 1.97740 A28 1.97779 -0.00004 0.00000 -0.00053 -0.00049 1.97730 A29 1.92211 0.00002 0.00000 0.00062 0.00061 1.92272 A30 1.88279 0.00001 0.00000 0.00009 0.00008 1.88287 A31 1.84069 0.00019 0.00000 0.00014 0.00014 1.84083 D1 2.78004 -0.00011 0.00000 -0.03002 -0.03003 2.75001 D2 0.64711 -0.00005 0.00000 -0.02683 -0.02686 0.62025 D3 -1.41902 -0.00008 0.00000 -0.03079 -0.03078 -1.44979 D4 -1.35807 -0.00005 0.00000 -0.02415 -0.02415 -1.38223 D5 2.79218 0.00001 0.00000 -0.02097 -0.02098 2.77120 D6 0.72606 -0.00003 0.00000 -0.02492 -0.02490 0.70115 D7 -0.80313 0.00003 0.00000 0.00767 0.00773 -0.79541 D8 -2.90932 0.00006 0.00000 0.00899 0.00902 -2.90029 D9 1.26033 0.00005 0.00000 0.00863 0.00865 1.26897 D10 -2.93867 -0.00002 0.00000 0.00212 0.00215 -2.93652 D11 1.23833 0.00002 0.00000 0.00344 0.00345 1.24178 D12 -0.87521 -0.00000 0.00000 0.00308 0.00307 -0.87214 D13 2.31172 0.00001 0.00000 0.01456 0.01462 2.32634 D14 -0.85843 -0.00007 0.00000 0.00920 0.00926 -0.84917 D15 -1.92996 -0.00000 0.00000 0.01549 0.01543 -1.91453 D16 1.18307 -0.00009 0.00000 0.01013 0.01007 1.19314 D17 0.14805 0.00000 0.00000 0.01366 0.01366 0.16171 D18 -3.02210 -0.00008 0.00000 0.00830 0.00830 -3.01380 D19 -0.23157 0.00007 0.00000 0.03481 0.03482 -0.19675 D20 -2.33792 0.00006 0.00000 0.03827 0.03829 -2.29963 D21 1.86752 0.00005 0.00000 0.03885 0.03884 1.90636 D22 -2.36568 0.00004 0.00000 0.03519 0.03519 -2.33049 D23 1.81115 0.00002 0.00000 0.03864 0.03866 1.84982 D24 -0.26659 0.00002 0.00000 0.03922 0.03921 -0.22738 D25 1.88162 0.00006 0.00000 0.03878 0.03877 1.92038 D26 -0.22473 0.00005 0.00000 0.04224 0.04224 -0.18249 D27 -2.30248 0.00005 0.00000 0.04282 0.04279 -2.25969 D28 -3.10972 0.00003 0.00000 0.00358 0.00358 -3.10614 D29 0.00390 -0.00005 0.00000 -0.00169 -0.00170 0.00221 D30 -0.23608 -0.00001 0.00000 -0.02997 -0.02998 -0.26605 D31 1.80900 0.00000 0.00000 -0.03095 -0.03097 1.77803 D32 -2.36695 0.00001 0.00000 -0.02976 -0.02975 -2.39670 D33 1.84090 0.00001 0.00000 -0.03258 -0.03260 1.80830 D34 -2.39722 0.00002 0.00000 -0.03356 -0.03359 -2.43081 D35 -0.28998 0.00003 0.00000 -0.03237 -0.03238 -0.32235 D36 -2.33775 -0.00000 0.00000 -0.03431 -0.03429 -2.37204 D37 -0.29267 0.00001 0.00000 -0.03529 -0.03528 -0.32796 D38 1.81457 0.00002 0.00000 -0.03410 -0.03407 1.78050 D39 0.61896 -0.00005 0.00000 0.01405 0.01404 0.63300 D40 2.68980 -0.00004 0.00000 0.01248 0.01247 2.70227 D41 -1.48276 -0.00005 0.00000 0.01267 0.01268 -1.47008 D42 -1.43304 -0.00002 0.00000 0.01429 0.01429 -1.41875 D43 0.63780 -0.00001 0.00000 0.01271 0.01272 0.65052 D44 2.74843 -0.00002 0.00000 0.01291 0.01293 2.76136 D45 2.75058 -0.00003 0.00000 0.01304 0.01302 2.76360 D46 -1.46177 -0.00002 0.00000 0.01147 0.01145 -1.45032 D47 0.64886 -0.00003 0.00000 0.01166 0.01166 0.66052 Item Value Threshold Converged? Maximum Force 0.000917 0.002500 YES RMS Force 0.000126 0.001667 YES Maximum Displacement 0.086371 0.010000 NO RMS Displacement 0.023144 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465253 0.000000 3 C 2.488832 1.522432 0.000000 4 O 3.518285 2.422769 1.212734 0.000000 5 C 2.384851 1.563972 2.565832 3.453743 0.000000 6 C 2.327961 2.466616 3.685888 4.740360 1.549970 7 C 1.465469 2.346288 3.699688 4.726728 2.424643 8 O 2.832329 2.400639 1.352614 2.250812 3.055627 9 H 1.017564 2.070106 2.877411 3.695452 3.283884 10 H 2.153746 1.100957 2.098988 2.499925 2.191276 11 H 3.200511 2.189198 3.186876 3.786886 1.093542 12 H 3.061060 2.212499 2.590806 3.457376 1.092929 13 H 2.740150 3.064071 3.973743 5.121800 2.183387 14 H 3.294437 3.341841 4.631261 5.598071 2.214686 15 H 2.113395 3.307897 4.509928 5.592190 3.386262 16 H 2.157552 2.743081 4.226166 5.079151 2.870344 17 H 3.745288 3.220241 1.867981 2.267450 3.892156 6 7 8 9 10 6 C 0.000000 7 C 1.532821 0.000000 8 O 3.876216 4.019528 0.000000 9 H 3.256807 2.080721 3.337714 0.000000 10 H 3.129690 2.830967 3.283163 2.376021 0.000000 11 H 2.207624 3.059274 3.926093 3.965137 2.305197 12 H 2.196964 3.281752 2.727524 3.998241 2.981010 13 H 1.094003 2.160254 3.780174 3.706988 3.937140 14 H 1.094149 2.199497 4.910041 4.133771 3.781696 15 H 2.208386 1.095319 4.596249 2.514700 3.853847 16 H 2.177987 1.106644 4.814706 2.439453 2.796036 17 H 4.823178 4.984390 0.977076 4.130861 3.959677 11 12 13 14 15 11 H 0.000000 12 H 1.763752 0.000000 13 H 3.020874 2.347317 0.000000 14 H 2.404469 2.844527 1.771756 0.000000 15 H 4.086537 4.102950 2.420659 2.736019 0.000000 16 H 3.140537 3.894133 3.054335 2.428242 1.780086 17 H 4.663784 3.444132 4.699774 5.835015 5.553591 16 17 16 H 0.000000 17 H 5.746862 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.695415 -1.137097 0.057426 2 6 0 0.094787 -0.078636 -0.576773 3 6 0 1.532518 -0.036052 -0.077860 4 8 0 2.503928 0.050140 -0.798733 5 6 0 -0.693804 1.229191 -0.239548 6 6 0 -2.047778 0.737655 0.332776 7 6 0 -2.099718 -0.739287 -0.074022 8 8 0 1.627051 -0.062380 1.271190 9 1 0 -0.506340 -2.047252 -0.356463 10 1 0 0.172636 -0.187111 -1.669605 11 1 0 -0.822903 1.825327 -1.147176 12 1 0 -0.156831 1.845599 0.485845 13 1 0 -2.046401 0.816332 1.423946 14 1 0 -2.898791 1.309770 -0.048831 15 1 0 -2.731822 -1.347261 0.582130 16 1 0 -2.487649 -0.837356 -1.105793 17 1 0 2.582144 0.002323 1.466863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2833261 1.3562528 1.3099914 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 391.3925702959 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146369671 A.U. after 11 cycles Convg = 0.6371D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001140361 RMS 0.000136980 Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00327 0.01195 0.01878 0.02487 Eigenvalues --- 0.03342 0.03571 0.03971 0.04522 0.04892 Eigenvalues --- 0.05157 0.05473 0.05524 0.06101 0.06140 Eigenvalues --- 0.06693 0.06852 0.07050 0.07985 0.08800 Eigenvalues --- 0.09606 0.11159 0.14155 0.16133 0.19246 Eigenvalues --- 0.20759 0.23219 0.26175 0.26780 0.28112 Eigenvalues --- 0.28961 0.32785 0.33834 0.34089 0.34267 Eigenvalues --- 0.34371 0.34415 0.34461 0.34491 0.34638 Eigenvalues --- 0.39657 0.44014 0.53511 0.96831 1.01287 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.372 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.54091 -0.54091 Cosine: 0.589 > 0.500 Length: 2.310 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01810513 RMS(Int)= 0.00014005 Iteration 2 RMS(Cart)= 0.00017325 RMS(Int)= 0.00005348 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76893 -0.00009 -0.00044 -0.00020 -0.00067 2.76826 R2 2.76934 -0.00022 -0.00001 -0.00063 -0.00060 2.76873 R3 1.92292 -0.00009 -0.00022 -0.00023 -0.00046 1.92246 R4 2.87698 -0.00031 0.00114 -0.00025 0.00089 2.87787 R5 2.95548 0.00003 0.00094 0.00013 0.00101 2.95649 R6 2.08051 -0.00000 -0.00021 -0.00006 -0.00027 2.08024 R7 2.29173 0.00011 -0.00012 -0.00001 -0.00013 2.29160 R8 2.55607 0.00045 0.00057 0.00065 0.00122 2.55729 R9 2.92902 -0.00004 -0.00126 -0.00058 -0.00185 2.92717 R10 2.06649 0.00001 0.00004 0.00006 0.00010 2.06660 R11 2.06534 -0.00000 0.00008 0.00001 0.00009 2.06543 R12 2.89661 0.00006 -0.00056 0.00006 -0.00046 2.89616 R13 2.06737 0.00000 0.00003 0.00005 0.00008 2.06745 R14 2.06764 -0.00001 0.00007 -0.00002 0.00005 2.06769 R15 2.06985 0.00001 0.00005 0.00007 0.00012 2.06997 R16 2.09125 0.00001 -0.00011 -0.00003 -0.00014 2.09111 R17 1.84641 -0.00114 0.00061 -0.00096 -0.00034 1.84606 A1 1.85654 0.00011 0.00298 0.00249 0.00530 1.86183 A2 1.94966 -0.00001 0.00043 0.00045 0.00093 1.95060 A3 1.96533 -0.00003 0.00076 0.00035 0.00114 1.96647 A4 1.96888 0.00004 0.00005 -0.00040 -0.00028 1.96861 A5 1.81194 -0.00002 0.00151 0.00074 0.00206 1.81400 A6 1.97860 -0.00002 0.00084 0.00013 0.00102 1.97961 A7 1.96289 -0.00002 -0.00224 -0.00078 -0.00293 1.95995 A8 1.83513 0.00001 -0.00080 -0.00000 -0.00084 1.83429 A9 1.90930 0.00001 0.00062 0.00029 0.00094 1.91024 A10 2.16958 0.00008 -0.00027 0.00020 -0.00007 2.16951 A11 1.97393 0.00003 -0.00012 0.00000 -0.00012 1.97381 A12 2.13916 -0.00010 0.00031 -0.00010 0.00021 2.13937 A13 1.82853 -0.00002 0.00049 0.00035 0.00058 1.82912 A14 1.91391 -0.00001 -0.00078 -0.00035 -0.00105 1.91286 A15 1.94658 0.00002 0.00125 0.00015 0.00147 1.94805 A16 1.95651 0.00003 -0.00149 -0.00066 -0.00208 1.95444 A17 1.94225 -0.00001 0.00100 0.00055 0.00163 1.94388 A18 1.87698 -0.00000 -0.00046 -0.00005 -0.00056 1.87642 A19 1.81025 0.00000 -0.00107 0.00005 -0.00118 1.80906 A20 1.92238 -0.00002 0.00043 0.00025 0.00072 1.92310 A21 1.96582 0.00002 -0.00012 -0.00042 -0.00049 1.96533 A22 1.91138 0.00001 -0.00014 0.00036 0.00027 1.91165 A23 1.96590 -0.00001 0.00053 -0.00035 0.00022 1.96612 A24 1.88730 0.00001 0.00035 0.00014 0.00046 1.88776 A25 1.77755 -0.00002 -0.00035 0.00017 -0.00024 1.77731 A26 1.92687 0.00003 -0.00043 0.00003 -0.00038 1.92650 A27 1.97740 0.00001 0.00067 0.00044 0.00112 1.97852 A28 1.97730 -0.00001 -0.00026 -0.00029 -0.00050 1.97680 A29 1.92272 -0.00001 0.00033 -0.00027 0.00005 1.92277 A30 1.88287 0.00000 0.00004 -0.00008 -0.00004 1.88282 A31 1.84083 0.00009 0.00008 0.00020 0.00027 1.84110 D1 2.75001 -0.00005 -0.01624 -0.00883 -0.02509 2.72492 D2 0.62025 -0.00004 -0.01453 -0.00815 -0.02270 0.59755 D3 -1.44979 -0.00002 -0.01665 -0.00903 -0.02566 -1.47545 D4 -1.38223 -0.00002 -0.01307 -0.00646 -0.01953 -1.40176 D5 2.77120 -0.00001 -0.01135 -0.00577 -0.01714 2.75405 D6 0.70115 0.00001 -0.01347 -0.00665 -0.02010 0.68105 D7 -0.79541 0.00004 0.00418 0.00445 0.00870 -0.78671 D8 -2.90029 0.00005 0.00488 0.00467 0.00959 -2.89071 D9 1.26897 0.00002 0.00468 0.00444 0.00914 1.27811 D10 -2.93652 0.00000 0.00117 0.00197 0.00318 -2.93334 D11 1.24178 0.00001 0.00187 0.00219 0.00407 1.24585 D12 -0.87214 -0.00002 0.00166 0.00196 0.00362 -0.86852 D13 2.32634 -0.00008 0.00791 -0.00568 0.00230 2.32864 D14 -0.84917 -0.00002 0.00501 -0.00212 0.00296 -0.84622 D15 -1.91453 -0.00009 0.00835 -0.00553 0.00275 -1.91178 D16 1.19314 -0.00004 0.00545 -0.00198 0.00340 1.19654 D17 0.16171 -0.00009 0.00739 -0.00560 0.00179 0.16350 D18 -3.01380 -0.00003 0.00449 -0.00205 0.00244 -3.01136 D19 -0.19675 0.00006 0.01883 0.00883 0.02767 -0.16908 D20 -2.29963 0.00005 0.02071 0.00959 0.03033 -2.26930 D21 1.90636 0.00005 0.02101 0.00979 0.03078 1.93715 D22 -2.33049 0.00004 0.01904 0.00927 0.02830 -2.30219 D23 1.84982 0.00003 0.02091 0.01002 0.03096 1.88078 D24 -0.22738 0.00003 0.02121 0.01022 0.03142 -0.19596 D25 1.92038 0.00003 0.02097 0.00955 0.03050 1.95088 D26 -0.18249 0.00002 0.02285 0.01031 0.03316 -0.14933 D27 -2.25969 0.00002 0.02314 0.01051 0.03361 -2.22608 D28 -3.10614 -0.00004 0.00194 -0.00199 -0.00006 -3.10620 D29 0.00221 0.00003 -0.00092 0.00150 0.00058 0.00279 D30 -0.26605 0.00000 -0.01622 -0.00604 -0.02226 -0.28832 D31 1.77803 0.00000 -0.01675 -0.00549 -0.02226 1.75577 D32 -2.39670 0.00001 -0.01609 -0.00541 -0.02150 -2.41820 D33 1.80830 -0.00001 -0.01763 -0.00659 -0.02425 1.78404 D34 -2.43081 -0.00001 -0.01817 -0.00604 -0.02425 -2.45506 D35 -0.32235 -0.00001 -0.01751 -0.00597 -0.02349 -0.34584 D36 -2.37204 -0.00000 -0.01855 -0.00673 -0.02526 -2.39730 D37 -0.32796 -0.00000 -0.01908 -0.00618 -0.02525 -0.35321 D38 1.78050 0.00000 -0.01843 -0.00610 -0.02449 1.75601 D39 0.63300 -0.00004 0.00760 0.00102 0.00861 0.64161 D40 2.70227 -0.00001 0.00675 0.00104 0.00778 2.71005 D41 -1.47008 -0.00003 0.00686 0.00055 0.00741 -1.46266 D42 -1.41875 -0.00002 0.00773 0.00055 0.00828 -1.41047 D43 0.65052 0.00001 0.00688 0.00056 0.00745 0.65797 D44 2.76136 -0.00001 0.00699 0.00007 0.00709 2.76845 D45 2.76360 -0.00002 0.00704 0.00035 0.00736 2.77096 D46 -1.45032 0.00000 0.00619 0.00036 0.00654 -1.44379 D47 0.66052 -0.00002 0.00631 -0.00013 0.00617 0.66669 Item Value Threshold Converged? Maximum Force 0.001140 0.002500 YES RMS Force 0.000137 0.001667 YES Maximum Displacement 0.066127 0.010000 NO RMS Displacement 0.018099 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464899 0.000000 3 C 2.488707 1.522904 0.000000 4 O 3.518709 2.423097 1.212665 0.000000 5 C 2.386928 1.564508 2.564151 3.450829 0.000000 6 C 2.327300 2.466823 3.672664 4.731544 1.548992 7 C 1.465151 2.350391 3.697571 4.730249 2.422556 8 O 2.831123 2.401472 1.353259 2.251453 3.055368 9 H 1.017323 2.070234 2.886571 3.705093 3.283008 10 H 2.154020 1.100815 2.098643 2.499485 2.192342 11 H 3.191225 2.188940 3.198153 3.800556 1.093597 12 H 3.077481 2.214063 2.585698 3.441516 1.092976 13 H 2.735313 3.053647 3.940775 5.091079 2.183078 14 H 3.295113 3.348442 4.624827 5.598832 2.213488 15 H 2.112899 3.309733 4.502356 5.590182 3.385673 16 H 2.157986 2.753334 4.236319 5.098532 2.864270 17 H 3.744328 3.221027 1.868593 2.268476 3.890875 6 7 8 9 10 6 C 0.000000 7 C 1.532580 0.000000 8 O 3.849663 4.005548 0.000000 9 H 3.256078 2.081010 3.348773 0.000000 10 H 3.144426 2.848901 3.283314 2.372112 0.000000 11 H 2.205319 3.044374 3.939315 3.949262 2.303058 12 H 2.197305 3.288715 2.736390 4.012357 2.973445 13 H 1.094046 2.160270 3.730110 3.703344 3.939708 14 H 1.094176 2.199458 4.885529 4.134583 3.808521 15 H 2.207872 1.095383 4.573928 2.516338 3.869524 16 H 2.177754 1.106568 4.811589 2.439866 2.825626 17 H 4.795812 4.971420 0.976894 4.143643 3.959833 11 12 13 14 15 11 H 0.000000 12 H 1.763476 0.000000 13 H 3.024859 2.352486 0.000000 14 H 2.404261 2.835851 1.772110 0.000000 15 H 4.073722 4.113964 2.422206 2.733252 0.000000 16 H 3.116324 3.892889 3.055208 2.429885 1.780047 17 H 4.679910 3.446576 4.646270 5.809648 5.531087 16 17 16 H 0.000000 17 H 5.746695 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.697292 -1.140242 0.040971 2 6 0 0.096701 -0.081007 -0.586344 3 6 0 1.530450 -0.036875 -0.074823 4 8 0 2.507758 0.052740 -0.787140 5 6 0 -0.692583 1.228354 -0.254244 6 6 0 -2.034306 0.740041 0.346343 7 6 0 -2.100798 -0.734027 -0.067787 8 8 0 1.613336 -0.066911 1.275561 9 1 0 -0.517699 -2.047469 -0.382858 10 1 0 0.185057 -0.188742 -1.678306 11 1 0 -0.840841 1.809273 -1.168852 12 1 0 -0.146533 1.859606 0.451410 13 1 0 -2.008000 0.812503 1.437670 14 1 0 -2.891093 1.317820 -0.013252 15 1 0 -2.726282 -1.341798 0.594971 16 1 0 -2.505430 -0.824162 -1.093770 17 1 0 2.566325 -0.000878 1.479946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2715236 1.3596708 1.3141783 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 391.4927228216 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146381835 A.U. after 10 cycles Convg = 0.4472D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000998673 RMS 0.000118505 Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 1.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00287 0.01086 0.01922 0.02649 Eigenvalues --- 0.03553 0.03768 0.03982 0.04523 0.04919 Eigenvalues --- 0.05172 0.05489 0.05532 0.06109 0.06165 Eigenvalues --- 0.06705 0.06852 0.07065 0.07980 0.08845 Eigenvalues --- 0.09686 0.11158 0.14698 0.16129 0.19294 Eigenvalues --- 0.21105 0.23251 0.26530 0.26780 0.28188 Eigenvalues --- 0.29144 0.33638 0.33838 0.34153 0.34269 Eigenvalues --- 0.34373 0.34449 0.34463 0.34637 0.35579 Eigenvalues --- 0.41114 0.44017 0.61767 0.89900 1.00658 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.80610 -0.80610 Cosine: 0.704 > 0.500 Length: 2.220 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02486125 RMS(Int)= 0.00025067 Iteration 2 RMS(Cart)= 0.00032262 RMS(Int)= 0.00007726 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007726 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76826 0.00008 -0.00054 -0.00004 -0.00063 2.76763 R2 2.76873 -0.00013 -0.00048 -0.00051 -0.00095 2.76779 R3 1.92246 -0.00004 -0.00037 -0.00032 -0.00069 1.92177 R4 2.87787 -0.00038 0.00072 -0.00010 0.00062 2.87849 R5 2.95649 0.00008 0.00082 0.00064 0.00138 2.95787 R6 2.08024 -0.00004 -0.00022 -0.00027 -0.00048 2.07975 R7 2.29160 0.00013 -0.00011 0.00006 -0.00004 2.29156 R8 2.55729 -0.00004 0.00098 0.00053 0.00152 2.55881 R9 2.92717 0.00002 -0.00149 -0.00100 -0.00249 2.92469 R10 2.06660 0.00001 0.00008 0.00010 0.00019 2.06678 R11 2.06543 -0.00001 0.00007 0.00001 0.00009 2.06551 R12 2.89616 -0.00001 -0.00037 -0.00015 -0.00045 2.89571 R13 2.06745 0.00001 0.00007 0.00005 0.00012 2.06756 R14 2.06769 -0.00001 0.00004 0.00006 0.00010 2.06779 R15 2.06997 0.00000 0.00010 0.00006 0.00016 2.07013 R16 2.09111 0.00005 -0.00012 0.00004 -0.00007 2.09104 R17 1.84606 -0.00100 -0.00028 -0.00103 -0.00131 1.84475 A1 1.86183 0.00003 0.00427 0.00324 0.00724 1.86907 A2 1.95060 -0.00000 0.00075 0.00045 0.00129 1.95189 A3 1.96647 -0.00001 0.00092 0.00090 0.00187 1.96833 A4 1.96861 -0.00004 -0.00022 -0.00096 -0.00108 1.96753 A5 1.81400 -0.00003 0.00166 0.00109 0.00246 1.81646 A6 1.97961 0.00000 0.00082 0.00032 0.00120 1.98082 A7 1.95995 0.00009 -0.00236 -0.00055 -0.00279 1.95716 A8 1.83429 0.00000 -0.00068 -0.00041 -0.00115 1.83314 A9 1.91024 -0.00002 0.00076 0.00053 0.00134 1.91159 A10 2.16951 0.00016 -0.00005 0.00048 0.00042 2.16993 A11 1.97381 0.00001 -0.00010 -0.00011 -0.00021 1.97360 A12 2.13937 -0.00018 0.00017 -0.00046 -0.00030 2.13907 A13 1.82912 -0.00001 0.00047 0.00057 0.00067 1.82978 A14 1.91286 -0.00002 -0.00085 -0.00056 -0.00129 1.91157 A15 1.94805 0.00003 0.00118 0.00082 0.00210 1.95015 A16 1.95444 0.00002 -0.00167 -0.00126 -0.00285 1.95159 A17 1.94388 -0.00002 0.00132 0.00072 0.00215 1.94603 A18 1.87642 -0.00000 -0.00045 -0.00028 -0.00079 1.87563 A19 1.80906 0.00000 -0.00095 -0.00068 -0.00185 1.80721 A20 1.92310 -0.00001 0.00058 0.00030 0.00093 1.92403 A21 1.96533 0.00000 -0.00040 -0.00018 -0.00051 1.96482 A22 1.91165 -0.00002 0.00022 0.00022 0.00050 1.91215 A23 1.96612 0.00001 0.00018 0.00005 0.00028 1.96640 A24 1.88776 0.00001 0.00037 0.00029 0.00062 1.88838 A25 1.77731 0.00004 -0.00019 0.00044 0.00014 1.77745 A26 1.92650 -0.00000 -0.00030 -0.00034 -0.00061 1.92589 A27 1.97852 0.00001 0.00090 0.00089 0.00182 1.98034 A28 1.97680 -0.00001 -0.00040 -0.00061 -0.00093 1.97587 A29 1.92277 -0.00004 0.00004 -0.00009 -0.00007 1.92270 A30 1.88282 0.00000 -0.00004 -0.00026 -0.00031 1.88251 A31 1.84110 0.00001 0.00022 0.00038 0.00060 1.84170 D1 2.72492 0.00002 -0.02023 -0.01421 -0.03446 2.69046 D2 0.59755 -0.00004 -0.01830 -0.01372 -0.03206 0.56549 D3 -1.47545 0.00000 -0.02069 -0.01521 -0.03588 -1.51133 D4 -1.40176 0.00003 -0.01574 -0.01061 -0.02636 -1.42812 D5 2.75405 -0.00003 -0.01382 -0.01012 -0.02396 2.73009 D6 0.68105 0.00001 -0.01620 -0.01161 -0.02778 0.65327 D7 -0.78671 0.00003 0.00701 0.00621 0.01332 -0.77338 D8 -2.89071 0.00002 0.00773 0.00683 0.01461 -2.87610 D9 1.27811 0.00001 0.00737 0.00679 0.01419 1.29230 D10 -2.93334 0.00001 0.00256 0.00283 0.00545 -2.92788 D11 1.24585 0.00000 0.00328 0.00345 0.00674 1.25259 D12 -0.86852 -0.00000 0.00292 0.00341 0.00632 -0.86220 D13 2.32864 -0.00006 0.00186 -0.00518 -0.00322 2.32542 D14 -0.84622 -0.00010 0.00238 -0.00853 -0.00604 -0.85225 D15 -1.91178 -0.00007 0.00221 -0.00481 -0.00270 -1.91448 D16 1.19654 -0.00011 0.00274 -0.00816 -0.00552 1.19102 D17 0.16350 -0.00004 0.00144 -0.00471 -0.00327 0.16023 D18 -3.01136 -0.00008 0.00197 -0.00806 -0.00609 -3.01745 D19 -0.16908 0.00004 0.02230 0.01566 0.03797 -0.13111 D20 -2.26930 0.00003 0.02445 0.01712 0.04161 -2.22769 D21 1.93715 0.00003 0.02481 0.01733 0.04212 1.97926 D22 -2.30219 0.00006 0.02281 0.01643 0.03924 -2.26295 D23 1.88078 0.00005 0.02496 0.01789 0.04288 1.92366 D24 -0.19596 0.00005 0.02532 0.01809 0.04339 -0.15257 D25 1.95088 0.00001 0.02458 0.01692 0.04147 1.99235 D26 -0.14933 0.00000 0.02673 0.01838 0.04511 -0.10422 D27 -2.22608 0.00000 0.02710 0.01858 0.04562 -2.18046 D28 -3.10620 0.00002 -0.00005 0.00149 0.00145 -3.10475 D29 0.00279 -0.00002 0.00047 -0.00176 -0.00130 0.00149 D30 -0.28832 0.00001 -0.01795 -0.01176 -0.02971 -0.31802 D31 1.75577 -0.00001 -0.01794 -0.01173 -0.02969 1.72608 D32 -2.41820 -0.00000 -0.01733 -0.01127 -0.02858 -2.44678 D33 1.78404 -0.00001 -0.01955 -0.01275 -0.03234 1.75171 D34 -2.45506 -0.00003 -0.01955 -0.01272 -0.03232 -2.48738 D35 -0.34584 -0.00002 -0.01893 -0.01227 -0.03121 -0.37705 D36 -2.39730 -0.00001 -0.02036 -0.01348 -0.03382 -2.43111 D37 -0.35321 -0.00004 -0.02036 -0.01346 -0.03380 -0.38702 D38 1.75601 -0.00003 -0.01974 -0.01300 -0.03270 1.72331 D39 0.64161 -0.00001 0.00694 0.00361 0.01053 0.65214 D40 2.71005 0.00001 0.00627 0.00319 0.00945 2.71950 D41 -1.46266 -0.00002 0.00598 0.00238 0.00837 -1.45429 D42 -1.41047 0.00001 0.00667 0.00352 0.01019 -1.40027 D43 0.65797 0.00003 0.00601 0.00310 0.00912 0.66709 D44 2.76845 -0.00000 0.00571 0.00228 0.00803 2.77648 D45 2.77096 0.00000 0.00594 0.00298 0.00888 2.77984 D46 -1.44379 0.00002 0.00527 0.00256 0.00780 -1.43598 D47 0.66669 -0.00001 0.00498 0.00174 0.00672 0.67341 Item Value Threshold Converged? Maximum Force 0.000999 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.091206 0.010000 NO RMS Displacement 0.024853 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464567 0.000000 3 C 2.487816 1.523230 0.000000 4 O 3.517149 2.423642 1.212643 0.000000 5 C 2.389549 1.565238 2.562631 3.450517 0.000000 6 C 2.326864 2.466998 3.654106 4.720408 1.547677 7 C 1.464649 2.356036 3.693510 4.733631 2.419572 8 O 2.832864 2.402237 1.354061 2.251964 3.050358 9 H 1.016959 2.070525 2.898175 3.714492 3.281340 10 H 2.154354 1.100559 2.097854 2.498719 2.193791 11 H 3.177928 2.188704 3.214406 3.824258 1.093695 12 H 3.099341 2.216254 2.581035 3.425967 1.093022 13 H 2.729911 3.039505 3.895482 5.049985 2.182644 14 H 3.296189 3.356960 4.615092 5.600705 2.211999 15 H 2.112089 3.312017 4.490150 5.584725 3.384413 16 H 2.158769 2.768395 4.249877 5.124586 2.856712 17 H 3.744977 3.221412 1.869198 2.269373 3.885453 6 7 8 9 10 6 C 0.000000 7 C 1.532343 0.000000 8 O 3.809943 3.986320 0.000000 9 H 3.255439 2.081516 3.369604 0.000000 10 H 3.163917 2.873481 3.283630 2.366850 0.000000 11 H 2.202196 3.024033 3.951707 3.926549 2.301143 12 H 2.197715 3.297486 2.742609 4.030740 2.962829 13 H 1.094108 2.160472 3.658373 3.699620 3.942455 14 H 1.094227 2.199485 4.847338 4.135636 3.843962 15 H 2.207072 1.095465 4.543578 2.519070 3.890920 16 H 2.177468 1.106529 4.807680 2.440497 2.867518 17 H 4.755128 4.952774 0.976200 4.165100 3.959784 11 12 13 14 15 11 H 0.000000 12 H 1.763080 0.000000 13 H 3.029886 2.359722 0.000000 14 H 2.404404 2.824244 1.772600 0.000000 15 H 4.056039 4.127711 2.424047 2.729769 0.000000 16 H 3.084382 3.891179 3.056296 2.431661 1.779882 17 H 4.697225 3.445981 4.570023 5.770369 5.499356 16 17 16 H 0.000000 17 H 5.746076 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.699632 -1.144305 0.039990 2 6 0 0.099550 -0.095732 -0.597785 3 6 0 1.527329 -0.040766 -0.069905 4 8 0 2.513485 0.033585 -0.771667 5 6 0 -0.691343 1.221243 -0.297730 6 6 0 -2.015499 0.749565 0.349906 7 6 0 -2.101485 -0.728585 -0.044754 8 8 0 1.593491 -0.038510 1.282537 9 1 0 -0.533009 -2.055234 -0.380309 10 1 0 0.202324 -0.223240 -1.686091 11 1 0 -0.866025 1.763488 -1.231339 12 1 0 -0.134079 1.885294 0.367996 13 1 0 -1.955623 0.834985 1.439030 14 1 0 -2.879399 1.328043 0.008770 15 1 0 -2.717024 -1.322945 0.639272 16 1 0 -2.529919 -0.827950 -1.060125 17 1 0 2.543055 0.032749 1.497513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2556353 1.3643748 1.3204863 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 391.6498225725 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146407629 A.U. after 11 cycles Convg = 0.4232D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000576418 RMS 0.000104764 Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 1.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00368 0.00933 0.01991 0.02734 Eigenvalues --- 0.03630 0.03981 0.04513 0.04847 0.05153 Eigenvalues --- 0.05325 0.05526 0.05596 0.06115 0.06408 Eigenvalues --- 0.06773 0.06867 0.07118 0.08054 0.08909 Eigenvalues --- 0.09775 0.11240 0.14820 0.16165 0.19556 Eigenvalues --- 0.21297 0.23704 0.26575 0.26820 0.28834 Eigenvalues --- 0.29561 0.33852 0.33978 0.34231 0.34320 Eigenvalues --- 0.34373 0.34449 0.34473 0.34641 0.39833 Eigenvalues --- 0.41586 0.44719 0.73076 0.99499 8.38115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.268 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.14858 -1.14858 Cosine: 0.542 > 0.500 Length: 3.927 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04490583 RMS(Int)= 0.00079734 Iteration 2 RMS(Cart)= 0.00103498 RMS(Int)= 0.00023518 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00023518 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76763 0.00033 -0.00072 -0.00001 -0.00087 2.76676 R2 2.76779 -0.00001 -0.00109 -0.00103 -0.00199 2.76579 R3 1.92177 0.00004 -0.00079 -0.00052 -0.00131 1.92046 R4 2.87849 -0.00034 0.00071 -0.00025 0.00045 2.87894 R5 2.95787 -0.00000 0.00158 0.00029 0.00164 2.95951 R6 2.07975 -0.00005 -0.00056 -0.00035 -0.00091 2.07885 R7 2.29156 0.00007 -0.00005 -0.00002 -0.00006 2.29150 R8 2.55881 -0.00058 0.00174 0.00134 0.00308 2.56189 R9 2.92469 0.00012 -0.00286 -0.00141 -0.00424 2.92045 R10 2.06678 0.00002 0.00021 0.00023 0.00045 2.06723 R11 2.06551 -0.00002 0.00010 -0.00002 0.00007 2.06559 R12 2.89571 -0.00014 -0.00051 -0.00018 -0.00047 2.89524 R13 2.06756 0.00001 0.00013 0.00007 0.00021 2.06777 R14 2.06779 -0.00001 0.00011 0.00003 0.00014 2.06793 R15 2.07013 0.00000 0.00018 0.00014 0.00032 2.07045 R16 2.09104 0.00007 -0.00008 -0.00002 -0.00010 2.09094 R17 1.84475 -0.00042 -0.00151 -0.00179 -0.00329 1.84146 A1 1.86907 -0.00005 0.00831 0.00531 0.01276 1.88183 A2 1.95189 0.00002 0.00148 0.00098 0.00271 1.95459 A3 1.96833 0.00000 0.00214 0.00140 0.00368 1.97201 A4 1.96753 -0.00013 -0.00124 -0.00210 -0.00304 1.96449 A5 1.81646 -0.00002 0.00283 0.00157 0.00351 1.81997 A6 1.98082 0.00001 0.00138 0.00023 0.00184 1.98266 A7 1.95716 0.00016 -0.00320 -0.00049 -0.00330 1.95386 A8 1.83314 0.00002 -0.00132 -0.00028 -0.00179 1.83135 A9 1.91159 -0.00005 0.00154 0.00112 0.00284 1.91443 A10 2.16993 0.00018 0.00049 0.00095 0.00144 2.17137 A11 1.97360 -0.00003 -0.00024 -0.00037 -0.00061 1.97299 A12 2.13907 -0.00015 -0.00035 -0.00055 -0.00090 2.13817 A13 1.82978 -0.00003 0.00077 0.00059 0.00026 1.83004 A14 1.91157 -0.00003 -0.00149 -0.00076 -0.00192 1.90965 A15 1.95015 0.00003 0.00241 0.00079 0.00351 1.95366 A16 1.95159 0.00001 -0.00327 -0.00201 -0.00502 1.94657 A17 1.94603 0.00000 0.00247 0.00142 0.00425 1.95028 A18 1.87563 0.00001 -0.00091 -0.00008 -0.00116 1.87447 A19 1.80721 0.00006 -0.00212 -0.00083 -0.00358 1.80364 A20 1.92403 -0.00001 0.00107 0.00049 0.00172 1.92575 A21 1.96482 -0.00003 -0.00058 -0.00039 -0.00077 1.96405 A22 1.91215 -0.00006 0.00057 0.00064 0.00140 1.91355 A23 1.96640 0.00001 0.00032 -0.00037 0.00012 1.96653 A24 1.88838 0.00003 0.00071 0.00047 0.00107 1.88945 A25 1.77745 0.00005 0.00016 0.00067 0.00053 1.77798 A26 1.92589 -0.00002 -0.00070 -0.00027 -0.00086 1.92503 A27 1.98034 -0.00000 0.00209 0.00106 0.00323 1.98357 A28 1.97587 0.00002 -0.00107 -0.00079 -0.00164 1.97423 A29 1.92270 -0.00005 -0.00008 -0.00029 -0.00043 1.92227 A30 1.88251 0.00000 -0.00036 -0.00034 -0.00074 1.88178 A31 1.84170 -0.00011 0.00069 0.00061 0.00130 1.84300 D1 2.69046 0.00008 -0.03958 -0.02276 -0.06241 2.62805 D2 0.56549 -0.00003 -0.03682 -0.02202 -0.05897 0.50651 D3 -1.51133 0.00003 -0.04121 -0.02450 -0.06565 -1.57698 D4 -1.42812 0.00006 -0.03027 -0.01671 -0.04701 -1.47513 D5 2.73009 -0.00005 -0.02752 -0.01597 -0.04358 2.68651 D6 0.65327 0.00001 -0.03191 -0.01845 -0.05025 0.60302 D7 -0.77338 0.00003 0.01530 0.01109 0.02669 -0.74670 D8 -2.87610 -0.00001 0.01678 0.01175 0.02870 -2.84740 D9 1.29230 -0.00000 0.01630 0.01165 0.02804 1.32034 D10 -2.92788 0.00004 0.00626 0.00520 0.01164 -2.91625 D11 1.25259 -0.00000 0.00774 0.00586 0.01365 1.26624 D12 -0.86220 0.00001 0.00726 0.00576 0.01298 -0.84921 D13 2.32542 -0.00013 -0.00370 -0.01727 -0.02064 2.30479 D14 -0.85225 -0.00008 -0.00694 -0.01612 -0.02273 -0.87498 D15 -1.91448 -0.00013 -0.00310 -0.01701 -0.02043 -1.93491 D16 1.19102 -0.00008 -0.00634 -0.01586 -0.02252 1.16850 D17 0.16023 -0.00008 -0.00376 -0.01608 -0.01985 0.14037 D18 -3.01745 -0.00004 -0.00699 -0.01494 -0.02195 -3.03940 D19 -0.13111 -0.00000 0.04361 0.02430 0.06788 -0.06323 D20 -2.22769 0.00001 0.04779 0.02672 0.07462 -2.15307 D21 1.97926 0.00000 0.04838 0.02682 0.07512 2.05439 D22 -2.26295 0.00008 0.04507 0.02611 0.07115 -2.19180 D23 1.92366 0.00009 0.04925 0.02853 0.07789 2.00155 D24 -0.15257 0.00008 0.04984 0.02863 0.07839 -0.07418 D25 1.99235 -0.00002 0.04763 0.02604 0.07355 2.06590 D26 -0.10422 -0.00000 0.05182 0.02846 0.08028 -0.02394 D27 -2.18046 -0.00001 0.05240 0.02856 0.08079 -2.09967 D28 -3.10475 -0.00002 0.00166 -0.00132 0.00034 -3.10441 D29 0.00149 0.00003 -0.00149 -0.00017 -0.00165 -0.00016 D30 -0.31802 0.00001 -0.03412 -0.01746 -0.05159 -0.36961 D31 1.72608 -0.00003 -0.03411 -0.01695 -0.05111 1.67497 D32 -2.44678 -0.00002 -0.03283 -0.01627 -0.04904 -2.49582 D33 1.75171 -0.00004 -0.03714 -0.01907 -0.05632 1.69539 D34 -2.48738 -0.00008 -0.03713 -0.01855 -0.05583 -2.54322 D35 -0.37705 -0.00007 -0.03585 -0.01787 -0.05377 -0.43083 D36 -2.43111 -0.00002 -0.03884 -0.01956 -0.05833 -2.48944 D37 -0.38702 -0.00006 -0.03883 -0.01904 -0.05784 -0.44486 D38 1.72331 -0.00005 -0.03755 -0.01836 -0.05578 1.66753 D39 0.65214 0.00002 0.01209 0.00426 0.01629 0.66843 D40 2.71950 0.00004 0.01086 0.00397 0.01481 2.73432 D41 -1.45429 0.00002 0.00961 0.00279 0.01244 -1.44185 D42 -1.40027 0.00003 0.01171 0.00384 0.01555 -1.38472 D43 0.66709 0.00005 0.01047 0.00356 0.01407 0.68117 D44 2.77648 0.00003 0.00923 0.00238 0.01170 2.78818 D45 2.77984 0.00003 0.01020 0.00305 0.01314 2.79298 D46 -1.43598 0.00004 0.00896 0.00276 0.01166 -1.42432 D47 0.67341 0.00002 0.00771 0.00158 0.00929 0.68269 Item Value Threshold Converged? Maximum Force 0.000576 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.162657 0.010000 NO RMS Displacement 0.044874 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464106 0.000000 3 C 2.485120 1.523471 0.000000 4 O 3.509425 2.424736 1.212609 0.000000 5 C 2.393153 1.566104 2.560701 3.457291 0.000000 6 C 2.326363 2.466163 3.618563 4.700986 1.545434 7 C 1.463595 2.365864 3.683485 4.735741 2.414202 8 O 2.839765 2.403288 1.355693 2.252836 3.035503 9 H 1.016265 2.071397 2.917943 3.723502 3.276812 10 H 2.154832 1.100080 2.096339 2.497110 2.196300 11 H 3.152061 2.188227 3.244143 3.876451 1.093931 12 H 3.135866 2.219564 2.576515 3.411390 1.093061 13 H 2.722386 3.013813 3.812819 4.977011 2.181996 14 H 3.297654 3.369898 4.593868 5.603876 2.209517 15 H 2.110680 3.315470 4.464362 5.568271 3.381741 16 H 2.160020 2.796135 4.271980 5.168192 2.844274 17 H 3.747268 3.221483 1.870246 2.270912 3.872603 6 7 8 9 10 6 C 0.000000 7 C 1.532096 0.000000 8 O 3.732700 3.949756 0.000000 9 H 3.254412 2.082468 3.413003 0.000000 10 H 3.196390 2.917000 3.284585 2.358119 0.000000 11 H 2.196799 2.987777 3.966108 3.883092 2.300497 12 H 2.198794 3.311628 2.747805 4.060175 2.942782 13 H 1.094217 2.161357 3.524652 3.695114 3.944825 14 H 1.094302 2.199409 4.770331 4.136721 3.903291 15 H 2.205834 1.095633 4.487073 2.524798 3.928423 16 H 2.176899 1.106476 4.798213 2.441275 2.943721 17 H 4.677097 4.915832 0.974457 4.206091 3.959666 11 12 13 14 15 11 H 0.000000 12 H 1.762553 0.000000 13 H 3.037982 2.373770 0.000000 14 H 2.405633 2.804659 1.773438 0.000000 15 H 4.024309 4.150073 2.427496 2.724273 0.000000 16 H 3.029135 3.887398 3.058115 2.433654 1.779496 17 H 4.723342 3.444170 4.429270 5.692332 5.437995 16 17 16 H 0.000000 17 H 5.741114 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.702229 -1.150424 0.075851 2 6 0 0.104817 -0.141821 -0.613354 3 6 0 1.520895 -0.048037 -0.059377 4 8 0 2.523904 -0.036282 -0.740740 5 6 0 -0.691267 1.192038 -0.413979 6 6 0 -1.981029 0.776368 0.329054 7 6 0 -2.099939 -0.719719 0.020991 8 8 0 1.555830 0.070046 1.290712 9 1 0 -0.558127 -2.080349 -0.307904 10 1 0 0.233372 -0.339648 -1.687837 11 1 0 -0.914481 1.631721 -1.390473 12 1 0 -0.117111 1.929405 0.152958 13 1 0 -1.862439 0.921554 1.407093 14 1 0 -2.856091 1.345522 0.000683 15 1 0 -2.695106 -1.265381 0.761559 16 1 0 -2.571740 -0.868536 -0.968730 17 1 0 2.498589 0.155600 1.521910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2267726 1.3737517 1.3329601 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 391.9913516454 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146451151 A.U. after 12 cycles Convg = 0.9706D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001560573 RMS 0.000245471 Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00043 0.00010 0.00638 0.01957 0.02700 Eigenvalues --- 0.03546 0.03979 0.04521 0.04817 0.05142 Eigenvalues --- 0.05193 0.05509 0.05583 0.06104 0.06392 Eigenvalues --- 0.06743 0.06831 0.07121 0.08043 0.08963 Eigenvalues --- 0.09789 0.11240 0.14556 0.16158 0.19445 Eigenvalues --- 0.21256 0.23657 0.26474 0.26812 0.28711 Eigenvalues --- 0.29501 0.33810 0.33852 0.34234 0.34318 Eigenvalues --- 0.34363 0.34446 0.34467 0.34637 0.38116 Eigenvalues --- 0.41029 0.44681 0.63986 0.99025 7.15212 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000434 Eigenvector: 1 R1 0.00244 R2 0.01474 R3 0.00114 R4 0.02232 R5 0.00930 R6 -0.00225 R7 0.00073 R8 -0.01573 R9 -0.01142 R10 -0.00115 R11 0.00307 R12 -0.00736 R13 -0.00053 R14 0.00136 R15 -0.00036 R16 -0.00139 R17 0.02816 A1 0.01333 A2 -0.00325 A3 0.00112 A4 0.01730 A5 0.00617 A6 0.01112 A7 -0.03256 A8 -0.00007 A9 -0.00365 A10 -0.01353 A11 0.00180 A12 0.00914 A13 -0.00223 A14 -0.01055 A15 0.01630 A16 -0.00837 A17 0.00798 A18 -0.00335 A19 -0.00915 A20 -0.00186 A21 0.00044 A22 -0.01326 A23 0.01352 A24 0.00892 A25 -0.00203 A26 -0.00599 A27 -0.00406 A28 -0.00099 A29 0.00856 A30 0.00404 A31 -0.00802 D1 -0.13928 D2 -0.11323 D3 -0.11875 D4 -0.13049 D5 -0.10444 D6 -0.10996 D7 0.03910 D8 0.04413 D9 0.04613 D10 0.03274 D11 0.03776 D12 0.03976 D13 0.32483 D14 0.24982 D15 0.32228 D16 0.24727 D17 0.30069 D18 0.22568 D19 0.13850 D20 0.15493 D21 0.15582 D22 0.13159 D23 0.14802 D24 0.14891 D25 0.15334 D26 0.16977 D27 0.17066 D28 0.05438 D29 -0.01956 D30 -0.11794 D31 -0.13909 D32 -0.12869 D33 -0.13613 D34 -0.15728 D35 -0.14688 D36 -0.14070 D37 -0.16185 D38 -0.15145 D39 0.05173 D40 0.04295 D41 0.05358 D42 0.06473 D43 0.05596 D44 0.06659 D45 0.05368 D46 0.04491 D47 0.05554 Cosine: 0.452 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.10184078 RMS(Int)= 0.00789096 Iteration 2 RMS(Cart)= 0.00954325 RMS(Int)= 0.00062780 Iteration 3 RMS(Cart)= 0.00012777 RMS(Int)= 0.00061618 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00061618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76676 0.00082 0.00000 -0.00130 -0.00182 2.76494 R2 2.76579 0.00029 0.00000 -0.01148 -0.01126 2.75453 R3 1.92046 0.00020 0.00000 -0.00411 -0.00411 1.91635 R4 2.87894 -0.00010 0.00000 -0.00915 -0.00915 2.86979 R5 2.95951 -0.00023 0.00000 -0.00304 -0.00367 2.95584 R6 2.07885 -0.00008 0.00000 -0.00182 -0.00182 2.07703 R7 2.29150 -0.00008 0.00000 -0.00026 -0.00026 2.29124 R8 2.56189 -0.00156 0.00000 0.01462 0.01462 2.57651 R9 2.92045 0.00033 0.00000 -0.00578 -0.00559 2.91486 R10 2.06723 0.00004 0.00000 0.00214 0.00214 2.06937 R11 2.06559 -0.00002 0.00000 -0.00107 -0.00107 2.06451 R12 2.89524 -0.00040 0.00000 0.00250 0.00324 2.89848 R13 2.06777 -0.00001 0.00000 0.00056 0.00056 2.06833 R14 2.06793 -0.00001 0.00000 -0.00015 -0.00015 2.06778 R15 2.07045 -0.00000 0.00000 0.00108 0.00108 2.07153 R16 2.09094 0.00009 0.00000 0.00029 0.00029 2.09123 R17 1.84146 0.00108 0.00000 -0.02211 -0.02211 1.81935 A1 1.88183 -0.00024 0.00000 0.02958 0.02685 1.90868 A2 1.95459 0.00008 0.00000 0.00926 0.00970 1.96429 A3 1.97201 0.00004 0.00000 0.01000 0.01026 1.98227 A4 1.96449 -0.00033 0.00000 -0.02061 -0.01996 1.94453 A5 1.81997 0.00002 0.00000 0.00636 0.00411 1.82408 A6 1.98266 0.00003 0.00000 -0.00219 -0.00159 1.98107 A7 1.95386 0.00033 0.00000 0.01056 0.01163 1.96549 A8 1.83135 0.00007 0.00000 -0.00300 -0.00370 1.82765 A9 1.91443 -0.00011 0.00000 0.00994 0.01039 1.92482 A10 2.17137 0.00021 0.00000 0.01157 0.01143 2.18280 A11 1.97299 -0.00016 0.00000 -0.00349 -0.00363 1.96936 A12 2.13817 -0.00005 0.00000 -0.00703 -0.00717 2.13100 A13 1.83004 -0.00002 0.00000 0.00149 -0.00113 1.82891 A14 1.90965 -0.00005 0.00000 0.00025 0.00102 1.91067 A15 1.95366 0.00001 0.00000 0.00059 0.00134 1.95500 A16 1.94657 -0.00001 0.00000 -0.01044 -0.00991 1.93666 A17 1.95028 0.00004 0.00000 0.00902 0.01001 1.96029 A18 1.87447 0.00003 0.00000 -0.00115 -0.00157 1.87290 A19 1.80364 0.00015 0.00000 -0.00492 -0.00629 1.79735 A20 1.92575 -0.00002 0.00000 0.00463 0.00499 1.93074 A21 1.96405 -0.00009 0.00000 -0.00223 -0.00186 1.96219 A22 1.91355 -0.00014 0.00000 0.01030 0.01070 1.92425 A23 1.96653 0.00001 0.00000 -0.00719 -0.00682 1.95971 A24 1.88945 0.00009 0.00000 -0.00012 -0.00033 1.88913 A25 1.77798 0.00009 0.00000 0.00541 0.00453 1.78251 A26 1.92503 -0.00005 0.00000 0.00023 0.00051 1.92554 A27 1.98357 -0.00006 0.00000 0.00860 0.00886 1.99243 A28 1.97423 0.00006 0.00000 -0.00488 -0.00436 1.96987 A29 1.92227 -0.00005 0.00000 -0.00471 -0.00480 1.91747 A30 1.88178 0.00001 0.00000 -0.00415 -0.00431 1.87746 A31 1.84300 -0.00030 0.00000 0.00806 0.00806 1.85106 D1 2.62805 0.00018 0.00000 -0.11370 -0.11403 2.51403 D2 0.50651 -0.00005 0.00000 -0.11924 -0.11972 0.38679 D3 -1.57698 0.00005 0.00000 -0.13426 -0.13420 -1.71118 D4 -1.47513 0.00012 0.00000 -0.07355 -0.07363 -1.54876 D5 2.68651 -0.00011 0.00000 -0.07908 -0.07932 2.60719 D6 0.60302 -0.00001 0.00000 -0.09410 -0.09380 0.50922 D7 -0.74670 0.00005 0.00000 0.06891 0.06960 -0.67710 D8 -2.84740 -0.00005 0.00000 0.07150 0.07192 -2.77548 D9 1.32034 0.00002 0.00000 0.07071 0.07093 1.39127 D10 -2.91625 0.00009 0.00000 0.02859 0.02893 -2.88731 D11 1.26624 -0.00000 0.00000 0.03117 0.03126 1.29749 D12 -0.84921 0.00006 0.00000 0.03038 0.03027 -0.81895 D13 2.30479 -0.00021 0.00000 -0.23659 -0.23566 2.06913 D14 -0.87498 -0.00007 0.00000 -0.20625 -0.20522 -1.08020 D15 -1.93491 -0.00018 0.00000 -0.23511 -0.23603 -2.17095 D16 1.16850 -0.00004 0.00000 -0.20476 -0.20560 0.96291 D17 0.14037 -0.00010 0.00000 -0.21943 -0.21958 -0.07921 D18 -3.03940 0.00005 0.00000 -0.18909 -0.18915 3.05464 D19 -0.06323 -0.00007 0.00000 0.12419 0.12396 0.06073 D20 -2.15307 -0.00002 0.00000 0.13550 0.13571 -2.01736 D21 2.05439 -0.00003 0.00000 0.13640 0.13615 2.19054 D22 -2.19180 0.00013 0.00000 0.13929 0.13913 -2.05267 D23 2.00155 0.00019 0.00000 0.15060 0.15087 2.15243 D24 -0.07418 0.00017 0.00000 0.15149 0.15132 0.07714 D25 2.06590 -0.00008 0.00000 0.13050 0.13003 2.19592 D26 -0.02394 -0.00003 0.00000 0.14181 0.14177 0.11783 D27 -2.09967 -0.00004 0.00000 0.14271 0.14222 -1.95745 D28 -3.10441 -0.00008 0.00000 -0.02688 -0.02674 -3.13116 D29 -0.00016 0.00007 0.00000 0.00327 0.00313 0.00296 D30 -0.36961 0.00001 0.00000 -0.08148 -0.08144 -0.45105 D31 1.67497 -0.00008 0.00000 -0.07007 -0.07014 1.60483 D32 -2.49582 -0.00005 0.00000 -0.06847 -0.06830 -2.56412 D33 1.69539 -0.00007 0.00000 -0.08566 -0.08593 1.60946 D34 -2.54322 -0.00016 0.00000 -0.07425 -0.07463 -2.61784 D35 -0.43083 -0.00013 0.00000 -0.07265 -0.07279 -0.50361 D36 -2.48944 -0.00001 0.00000 -0.08813 -0.08796 -2.57740 D37 -0.44486 -0.00010 0.00000 -0.07672 -0.07666 -0.52152 D38 1.66753 -0.00007 0.00000 -0.07512 -0.07482 1.59271 D39 0.66843 0.00006 0.00000 0.00957 0.00945 0.67788 D40 2.73432 0.00008 0.00000 0.01078 0.01071 2.74502 D41 -1.44185 0.00010 0.00000 -0.00123 -0.00111 -1.44296 D42 -1.38472 0.00007 0.00000 0.00214 0.00215 -1.38257 D43 0.68117 0.00009 0.00000 0.00335 0.00341 0.68457 D44 2.78818 0.00011 0.00000 -0.00866 -0.00841 2.77978 D45 2.79298 0.00005 0.00000 -0.00013 -0.00034 2.79264 D46 -1.42432 0.00007 0.00000 0.00108 0.00092 -1.42340 D47 0.68269 0.00009 0.00000 -0.01093 -0.01090 0.67180 Item Value Threshold Converged? Maximum Force 0.001561 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.407673 0.010000 NO RMS Displacement 0.103773 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463141 0.000000 3 C 2.463631 1.518629 0.000000 4 O 3.419307 2.427345 1.212471 0.000000 5 C 2.394653 1.564161 2.565081 3.552729 0.000000 6 C 2.327420 2.461211 3.547998 4.690894 1.542478 7 C 1.457636 2.383159 3.645761 4.695988 2.407204 8 O 2.913421 2.402564 1.363429 2.255175 2.934241 9 H 1.014091 2.075321 2.934018 3.622115 3.262872 10 H 2.152137 1.099116 2.088622 2.496747 2.201510 11 H 3.099416 2.188103 3.307185 4.077375 1.095064 12 H 3.189946 2.218367 2.588654 3.520683 1.092494 13 H 2.731569 2.976254 3.670466 4.875424 2.183227 14 H 3.294399 3.382193 4.546047 5.646424 2.205511 15 H 2.106275 3.318192 4.387441 5.462046 3.376217 16 H 2.160934 2.857609 4.303507 5.222930 2.834494 17 H 3.772936 3.213870 1.874039 2.276274 3.805377 6 7 8 9 10 6 C 0.000000 7 C 1.533808 0.000000 8 O 3.547871 3.892577 0.000000 9 H 3.253771 2.082185 3.577012 0.000000 10 H 3.249185 2.996981 3.284116 2.343148 0.000000 11 H 2.187916 2.930948 3.908863 3.798203 2.313448 12 H 2.202852 3.332672 2.640544 4.098586 2.901857 13 H 1.094513 2.170878 3.252244 3.708708 3.950844 14 H 1.094221 2.196058 4.569672 4.129981 3.993400 15 H 2.204742 1.096205 4.404382 2.537773 3.995446 16 H 2.175001 1.106631 4.788478 2.442512 3.099237 17 H 4.498897 4.835060 0.962759 4.317804 3.953921 11 12 13 14 15 11 H 0.000000 12 H 1.761992 0.000000 13 H 3.048026 2.400897 0.000000 14 H 2.405673 2.780058 1.773401 0.000000 15 H 3.974236 4.180114 2.436551 2.717363 0.000000 16 H 2.952405 3.886095 3.061824 2.421385 1.777280 17 H 4.718362 3.381452 4.150543 5.503315 5.311129 16 17 16 H 0.000000 17 H 5.721504 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.681774 1.104668 -0.395661 2 6 0 0.116657 0.353712 0.573542 3 6 0 1.503924 0.052328 0.034199 4 8 0 2.542125 0.437566 0.527977 5 6 0 -0.716392 -0.941381 0.848065 6 6 0 -1.927566 -0.839145 -0.101591 7 6 0 -2.071650 0.672947 -0.314628 8 8 0 1.478841 -0.723514 -1.086684 9 1 0 -0.562560 2.107529 -0.303810 10 1 0 0.294024 0.898626 1.511447 11 1 0 -1.038926 -0.953011 1.894488 12 1 0 -0.131385 -1.848261 0.678136 13 1 0 -1.714803 -1.337173 -1.052726 14 1 0 -2.830934 -1.286071 0.324442 15 1 0 -2.602914 0.924011 -1.240042 16 1 0 -2.636158 1.119020 0.526193 17 1 0 2.398512 -0.860520 -1.336365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1666823 1.4169680 1.3422502 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.9795482662 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146370881 A.U. after 15 cycles Convg = 0.4746D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011912792 RMS 0.001514266 Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.57D-01 RLast= 7.72D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00001 0.00139 0.00791 0.01879 0.02700 Eigenvalues --- 0.03411 0.04003 0.04538 0.04881 0.05148 Eigenvalues --- 0.05410 0.05610 0.05786 0.06101 0.06417 Eigenvalues --- 0.06658 0.06740 0.07134 0.08036 0.09159 Eigenvalues --- 0.09901 0.11274 0.14503 0.16135 0.19275 Eigenvalues --- 0.21463 0.23661 0.26418 0.26971 0.28821 Eigenvalues --- 0.29498 0.33842 0.34216 0.34310 0.34366 Eigenvalues --- 0.34437 0.34452 0.34627 0.34753 0.39629 Eigenvalues --- 0.41483 0.44718 0.69162 0.99352 7.02405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.00036 R2 -0.00397 R3 -0.00376 R4 0.00152 R5 0.00065 R6 -0.00321 R7 0.00016 R8 0.00685 R9 -0.01182 R10 0.00170 R11 0.00036 R12 0.00001 R13 0.00039 R14 0.00047 R15 0.00098 R16 -0.00026 R17 -0.00919 A1 0.03273 A2 0.00951 A3 0.01261 A4 -0.01070 A5 0.00151 A6 0.00616 A7 -0.00406 A8 -0.00261 A9 0.00991 A10 0.00573 A11 -0.00268 A12 -0.00309 A13 -0.00775 A14 -0.00468 A15 0.01178 A16 -0.01430 A17 0.01624 A18 -0.00190 A19 -0.01345 A20 0.00402 A21 -0.00057 A22 0.00387 A23 0.00108 A24 0.00459 A25 0.00244 A26 -0.00193 A27 0.00764 A28 -0.00419 A29 -0.00147 A30 -0.00232 A31 0.00268 D1 -0.20326 D2 -0.19343 D3 -0.20994 D4 -0.15362 D5 -0.14378 D6 -0.16029 D7 0.10142 D8 0.10584 D9 0.10492 D10 0.05281 D11 0.05722 D12 0.05630 D13 -0.07491 D14 -0.08124 D15 -0.08280 D16 -0.08913 D17 -0.07464 D18 -0.08098 D19 0.20825 D20 0.23162 D21 0.22968 D22 0.22255 D23 0.24592 D24 0.24398 D25 0.22188 D26 0.24525 D27 0.24332 D28 0.00032 D29 -0.00576 D30 -0.14926 D31 -0.15026 D32 -0.14192 D33 -0.16645 D34 -0.16746 D35 -0.15911 D36 -0.16779 D37 -0.16880 D38 -0.16045 D39 0.03392 D40 0.03111 D41 0.02437 D42 0.03475 D43 0.03194 D44 0.02521 D45 0.02548 D46 0.02267 D47 0.01593 Cosine: 0.109 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06191592 RMS(Int)= 0.00186503 Iteration 2 RMS(Cart)= 0.00214920 RMS(Int)= 0.00023930 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00023929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76494 0.00234 0.00000 0.00198 0.00184 2.76677 R2 2.75453 0.00285 0.00000 0.00636 0.00650 2.76104 R3 1.91635 0.00103 0.00000 0.00005 0.00005 1.91640 R4 2.86979 0.00300 0.00000 0.00929 0.00929 2.87908 R5 2.95584 -0.00066 0.00000 0.00241 0.00218 2.95801 R6 2.07703 0.00012 0.00000 -0.00141 -0.00141 2.07562 R7 2.29124 -0.00112 0.00000 0.00051 0.00051 2.29175 R8 2.57651 -0.00562 0.00000 -0.00639 -0.00639 2.57012 R9 2.91486 0.00049 0.00000 -0.00590 -0.00587 2.90900 R10 2.06937 -0.00024 0.00000 -0.00020 -0.00020 2.06917 R11 2.06451 0.00011 0.00000 0.00140 0.00140 2.06591 R12 2.89848 -0.00105 0.00000 -0.00247 -0.00225 2.89623 R13 2.06833 -0.00020 0.00000 -0.00034 -0.00034 2.06799 R14 2.06778 0.00018 0.00000 0.00070 0.00070 2.06847 R15 2.07153 -0.00003 0.00000 -0.00002 -0.00002 2.07151 R16 2.09123 0.00001 0.00000 -0.00059 -0.00059 2.09064 R17 1.81935 0.01191 0.00000 0.01043 0.01043 1.82978 A1 1.90868 -0.00150 0.00000 0.00813 0.00721 1.91589 A2 1.96429 0.00042 0.00000 -0.00005 0.00033 1.96462 A3 1.98227 0.00057 0.00000 0.00248 0.00272 1.98498 A4 1.94453 -0.00172 0.00000 0.00313 0.00343 1.94796 A5 1.82408 0.00041 0.00000 0.00097 0.00010 1.82419 A6 1.98107 0.00027 0.00000 0.00509 0.00532 1.98639 A7 1.96549 0.00110 0.00000 -0.01105 -0.01073 1.95476 A8 1.82765 0.00048 0.00000 0.00128 0.00106 1.82871 A9 1.92482 -0.00053 0.00000 0.00024 0.00046 1.92528 A10 2.18280 -0.00046 0.00000 -0.00400 -0.00416 2.17864 A11 1.96936 -0.00055 0.00000 0.00032 0.00016 1.96952 A12 2.13100 0.00101 0.00000 0.00345 0.00329 2.13429 A13 1.82891 0.00043 0.00000 -0.00280 -0.00391 1.82500 A14 1.91067 -0.00041 0.00000 -0.00526 -0.00499 1.90568 A15 1.95500 -0.00002 0.00000 0.00838 0.00873 1.96373 A16 1.93666 -0.00007 0.00000 -0.00534 -0.00510 1.93156 A17 1.96029 -0.00025 0.00000 0.00590 0.00625 1.96654 A18 1.87290 0.00029 0.00000 -0.00119 -0.00135 1.87155 A19 1.79735 0.00030 0.00000 -0.00538 -0.00598 1.79137 A20 1.93074 0.00001 0.00000 -0.00108 -0.00099 1.92975 A21 1.96219 -0.00027 0.00000 0.00064 0.00086 1.96304 A22 1.92425 -0.00051 0.00000 -0.00554 -0.00541 1.91884 A23 1.95971 0.00020 0.00000 0.00589 0.00609 1.96580 A24 1.88913 0.00025 0.00000 0.00480 0.00470 1.89383 A25 1.78251 0.00050 0.00000 0.00071 0.00039 1.78290 A26 1.92554 -0.00018 0.00000 -0.00242 -0.00230 1.92324 A27 1.99243 -0.00064 0.00000 -0.00218 -0.00211 1.99032 A28 1.96987 0.00019 0.00000 -0.00115 -0.00095 1.96893 A29 1.91747 -0.00006 0.00000 0.00349 0.00346 1.92093 A30 1.87746 0.00019 0.00000 0.00142 0.00137 1.87884 A31 1.85106 -0.00104 0.00000 -0.00260 -0.00260 1.84846 D1 2.51403 0.00045 0.00000 -0.08275 -0.08275 2.43127 D2 0.38679 -0.00018 0.00000 -0.07174 -0.07175 0.31504 D3 -1.71118 0.00005 0.00000 -0.07548 -0.07534 -1.78652 D4 -1.54876 0.00034 0.00000 -0.07311 -0.07316 -1.62192 D5 2.60719 -0.00029 0.00000 -0.06209 -0.06215 2.54504 D6 0.50922 -0.00006 0.00000 -0.06584 -0.06575 0.44348 D7 -0.67710 0.00028 0.00000 0.03429 0.03453 -0.64257 D8 -2.77548 -0.00014 0.00000 0.03637 0.03648 -2.73899 D9 1.39127 0.00021 0.00000 0.03786 0.03789 1.42916 D10 -2.88731 0.00050 0.00000 0.02592 0.02612 -2.86120 D11 1.29749 0.00008 0.00000 0.02799 0.02807 1.32556 D12 -0.81895 0.00043 0.00000 0.02949 0.02948 -0.78947 D13 2.06913 -0.00003 0.00000 0.11246 0.11278 2.18191 D14 -1.08020 -0.00011 0.00000 0.07956 0.07992 -1.00028 D15 -2.17095 0.00005 0.00000 0.10855 0.10819 -2.06276 D16 0.96291 -0.00003 0.00000 0.07565 0.07533 1.03824 D17 -0.07921 0.00030 0.00000 0.10366 0.10364 0.02443 D18 3.05464 0.00022 0.00000 0.07076 0.07078 3.12542 D19 0.06073 -0.00050 0.00000 0.07921 0.07922 0.13995 D20 -2.01736 -0.00045 0.00000 0.08964 0.08975 -1.92761 D21 2.19054 -0.00053 0.00000 0.08933 0.08927 2.27981 D22 -2.05267 0.00072 0.00000 0.08090 0.08089 -1.97178 D23 2.15243 0.00077 0.00000 0.09132 0.09142 2.24385 D24 0.07714 0.00069 0.00000 0.09101 0.09095 0.16809 D25 2.19592 -0.00022 0.00000 0.08601 0.08590 2.28183 D26 0.11783 -0.00017 0.00000 0.09643 0.09643 0.21427 D27 -1.95745 -0.00025 0.00000 0.09612 0.09595 -1.86150 D28 -3.13116 -0.00024 0.00000 0.02098 0.02103 -3.11012 D29 0.00296 -0.00033 0.00000 -0.01085 -0.01091 -0.00795 D30 -0.45105 0.00014 0.00000 -0.06049 -0.06045 -0.51151 D31 1.60483 -0.00028 0.00000 -0.07038 -0.07041 1.53442 D32 -2.56412 -0.00015 0.00000 -0.06455 -0.06449 -2.62861 D33 1.60946 -0.00013 0.00000 -0.07101 -0.07108 1.53837 D34 -2.61784 -0.00056 0.00000 -0.08090 -0.08105 -2.69889 D35 -0.50361 -0.00042 0.00000 -0.07507 -0.07512 -0.57873 D36 -2.57740 0.00003 0.00000 -0.07224 -0.07213 -2.64953 D37 -0.52152 -0.00040 0.00000 -0.08212 -0.08209 -0.60361 D38 1.59271 -0.00026 0.00000 -0.07630 -0.07617 1.51655 D39 0.67788 -0.00003 0.00000 0.01826 0.01817 0.69605 D40 2.74502 0.00015 0.00000 0.01527 0.01523 2.76025 D41 -1.44296 0.00047 0.00000 0.01874 0.01876 -1.42420 D42 -1.38257 0.00004 0.00000 0.02496 0.02494 -1.35763 D43 0.68457 0.00021 0.00000 0.02197 0.02200 0.70657 D44 2.77978 0.00053 0.00000 0.02544 0.02553 2.80531 D45 2.79264 -0.00006 0.00000 0.01874 0.01862 2.81126 D46 -1.42340 0.00012 0.00000 0.01575 0.01569 -1.40771 D47 0.67180 0.00044 0.00000 0.01923 0.01922 0.69102 Item Value Threshold Converged? Maximum Force 0.011913 0.002500 NO RMS Force 0.001514 0.001667 YES Maximum Displacement 0.210094 0.010000 NO RMS Displacement 0.061880 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464112 0.000000 3 C 2.471401 1.523543 0.000000 4 O 3.462790 2.429468 1.212741 0.000000 5 C 2.396429 1.565312 2.560877 3.509472 0.000000 6 C 2.329475 2.455970 3.496360 4.633631 1.539375 7 C 1.461077 2.392841 3.632851 4.714201 2.398116 8 O 2.879786 2.404136 1.360046 2.254432 2.964595 9 H 1.014116 2.076425 2.974558 3.722808 3.250251 10 H 2.156052 1.098370 2.093141 2.497299 2.202309 11 H 3.058845 2.185350 3.334021 4.068948 1.094956 12 H 3.227959 2.226167 2.593931 3.441583 1.093232 13 H 2.715873 2.933033 3.552739 4.746588 2.179638 14 H 3.302251 3.393790 4.505290 5.596896 2.203639 15 H 2.107633 3.319067 4.354744 5.470264 3.370325 16 H 2.162291 2.884409 4.321387 5.279278 2.817398 17 H 3.762330 3.219769 1.873295 2.275188 3.821177 6 7 8 9 10 6 C 0.000000 7 C 1.532619 0.000000 8 O 3.469286 3.821622 0.000000 9 H 3.253321 2.087051 3.569156 0.000000 10 H 3.275681 3.043103 3.285981 2.337001 0.000000 11 H 2.181413 2.880924 3.968493 3.728276 2.316974 12 H 2.205069 3.344459 2.747006 4.122754 2.875988 13 H 1.094332 2.165763 3.099773 3.697762 3.931710 14 H 1.094589 2.199581 4.492310 4.135799 4.051960 15 H 2.203012 1.096195 4.294414 2.551126 4.032533 16 H 2.176259 1.106319 4.744637 2.437875 3.179666 17 H 4.414707 4.779107 0.968278 4.343717 3.959046 11 12 13 14 15 11 H 0.000000 12 H 1.761622 0.000000 13 H 3.055130 2.421922 0.000000 14 H 2.415249 2.755125 1.776565 0.000000 15 H 3.929804 4.202065 2.435339 2.714594 0.000000 16 H 2.881679 3.874878 3.062565 2.434531 1.777911 17 H 4.773741 3.449461 3.986118 5.413615 5.216576 16 17 16 H 0.000000 17 H 5.694552 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.701295 1.136178 0.331680 2 6 0 -0.120568 0.362638 -0.600950 3 6 0 -1.495974 0.060713 -0.019329 4 8 0 -2.549424 0.335944 -0.553398 5 6 0 0.704641 -0.941521 -0.862484 6 6 0 1.870631 -0.869404 0.139983 7 6 0 2.075390 0.640138 0.308142 8 8 0 -1.433966 -0.608005 1.163337 9 1 0 0.625674 2.136021 0.179931 10 1 0 -0.324356 0.881115 -1.547560 11 1 0 1.078466 -0.930542 -1.891592 12 1 0 0.103936 -1.847440 -0.745773 13 1 0 1.583152 -1.315936 1.096816 14 1 0 2.768406 -1.378161 -0.225109 15 1 0 2.586884 0.898135 1.242729 16 1 0 2.683160 1.036050 -0.527208 17 1 0 -2.351987 -0.771369 1.424318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1312729 1.4207298 1.3689669 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 393.4384618336 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146682065 A.U. after 15 cycles Convg = 0.5085D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006653310 RMS 0.000903063 Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 4.63D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.00004 0.00155 0.00648 0.01875 0.02706 Eigenvalues --- 0.03301 0.03971 0.04483 0.04849 0.05118 Eigenvalues --- 0.05428 0.05676 0.05896 0.06126 0.06524 Eigenvalues --- 0.06652 0.06735 0.07231 0.08063 0.09190 Eigenvalues --- 0.09926 0.11272 0.14530 0.16151 0.19087 Eigenvalues --- 0.21297 0.23678 0.26513 0.26995 0.28850 Eigenvalues --- 0.29585 0.33843 0.34164 0.34306 0.34367 Eigenvalues --- 0.34430 0.34449 0.34631 0.34847 0.39063 Eigenvalues --- 0.41591 0.44742 0.65096 0.99235 6.51617 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 0.00110 R2 -0.00339 R3 -0.00358 R4 0.00108 R5 -0.00066 R6 -0.00307 R7 0.00011 R8 0.00618 R9 -0.01138 R10 0.00166 R11 0.00007 R12 0.00087 R13 0.00046 R14 0.00038 R15 0.00104 R16 -0.00023 R17 -0.00937 A1 0.03183 A2 0.01056 A3 0.01482 A4 -0.01152 A5 -0.00385 A6 0.00622 A7 -0.00034 A8 0.00038 A9 0.00945 A10 0.00650 A11 -0.00274 A12 -0.00375 A13 -0.01132 A14 -0.00345 A15 0.01016 A16 -0.01177 A17 0.01424 A18 0.00124 A19 -0.01282 A20 0.00434 A21 -0.00078 A22 0.00471 A23 0.00012 A24 0.00402 A25 0.00339 A26 -0.00165 A27 0.00700 A28 -0.00307 A29 -0.00328 A30 -0.00218 A31 0.00043 D1 -0.21078 D2 -0.20171 D3 -0.21424 D4 -0.15723 D5 -0.14816 D6 -0.16069 D7 0.11630 D8 0.11877 D9 0.11792 D10 0.06429 D11 0.06675 D12 0.06591 D13 -0.10222 D14 -0.10201 D15 -0.11481 D16 -0.11460 D17 -0.10339 D18 -0.10318 D19 0.20741 D20 0.22885 D21 0.22323 D22 0.22393 D23 0.24538 D24 0.23976 D25 0.21768 D26 0.23912 D27 0.23350 D28 -0.00494 D29 -0.00446 D30 -0.14070 D31 -0.14020 D32 -0.13248 D33 -0.15684 D34 -0.15634 D35 -0.14862 D36 -0.15385 D37 -0.15335 D38 -0.14563 D39 0.01986 D40 0.01847 D41 0.01135 D42 0.01952 D43 0.01814 D44 0.01102 D45 0.01099 D46 0.00960 D47 0.00248 Cosine: 0.541 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.39887 -0.39887 Cosine: 0.541 > 0.500 Length: 2.072 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04713964 RMS(Int)= 0.00085943 Iteration 2 RMS(Cart)= 0.00108419 RMS(Int)= 0.00029987 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76677 0.00208 0.00073 0.00338 0.00387 2.77064 R2 2.76104 0.00143 0.00259 0.00262 0.00532 2.76635 R3 1.91640 0.00064 0.00002 -0.00018 -0.00017 1.91624 R4 2.87908 0.00082 0.00370 0.00097 0.00467 2.88375 R5 2.95801 -0.00159 0.00087 -0.00608 -0.00547 2.95254 R6 2.07562 -0.00001 -0.00056 -0.00081 -0.00137 2.07425 R7 2.29175 -0.00105 0.00020 -0.00014 0.00006 2.29181 R8 2.57012 -0.00367 -0.00255 -0.00232 -0.00487 2.56525 R9 2.90900 0.00074 -0.00234 -0.00160 -0.00384 2.90516 R10 2.06917 0.00010 -0.00008 0.00078 0.00070 2.06987 R11 2.06591 -0.00002 0.00056 0.00039 0.00095 2.06686 R12 2.89623 -0.00066 -0.00090 0.00116 0.00056 2.89679 R13 2.06799 -0.00000 -0.00014 0.00008 -0.00006 2.06793 R14 2.06847 -0.00010 0.00028 -0.00023 0.00004 2.06852 R15 2.07151 0.00001 -0.00001 0.00015 0.00014 2.07165 R16 2.09064 -0.00008 -0.00024 -0.00082 -0.00105 2.08959 R17 1.82978 0.00665 0.00416 0.00268 0.00684 1.83662 A1 1.91589 -0.00100 0.00288 0.00464 0.00613 1.92202 A2 1.96462 0.00040 0.00013 0.00118 0.00181 1.96643 A3 1.98498 0.00027 0.00108 0.00036 0.00185 1.98683 A4 1.94796 -0.00078 0.00137 -0.00087 0.00090 1.94886 A5 1.82419 0.00050 0.00004 0.00397 0.00290 1.82709 A6 1.98639 -0.00019 0.00212 -0.00566 -0.00324 1.98315 A7 1.95476 0.00040 -0.00428 -0.00010 -0.00394 1.95082 A8 1.82871 0.00034 0.00042 0.00138 0.00154 1.83024 A9 1.92528 -0.00027 0.00018 0.00113 0.00159 1.92687 A10 2.17864 0.00011 -0.00166 0.00116 -0.00057 2.17807 A11 1.96952 -0.00049 0.00006 -0.00103 -0.00103 1.96849 A12 2.13429 0.00040 0.00131 0.00019 0.00143 2.13572 A13 1.82500 0.00015 -0.00156 -0.00054 -0.00335 1.82165 A14 1.90568 -0.00026 -0.00199 -0.00139 -0.00309 1.90260 A15 1.96373 -0.00016 0.00348 -0.00197 0.00195 1.96567 A16 1.93156 -0.00007 -0.00203 -0.00050 -0.00224 1.92932 A17 1.96654 0.00005 0.00249 0.00113 0.00403 1.97057 A18 1.87155 0.00026 -0.00054 0.00303 0.00229 1.87384 A19 1.79137 0.00033 -0.00238 0.00096 -0.00199 1.78937 A20 1.92975 -0.00007 -0.00039 -0.00095 -0.00126 1.92849 A21 1.96304 -0.00015 0.00034 0.00035 0.00093 1.96398 A22 1.91884 -0.00021 -0.00216 0.00172 -0.00032 1.91851 A23 1.96580 -0.00002 0.00243 -0.00136 0.00128 1.96708 A24 1.89383 0.00011 0.00188 -0.00062 0.00116 1.89499 A25 1.78290 0.00013 0.00015 0.00526 0.00490 1.78780 A26 1.92324 0.00004 -0.00092 0.00192 0.00121 1.92445 A27 1.99032 -0.00038 -0.00084 -0.00529 -0.00604 1.98428 A28 1.96893 0.00024 -0.00038 0.00021 0.00006 1.96899 A29 1.92093 -0.00010 0.00138 -0.00186 -0.00041 1.92052 A30 1.87884 0.00007 0.00055 -0.00019 0.00028 1.87912 A31 1.84846 -0.00071 -0.00104 0.00013 -0.00091 1.84755 D1 2.43127 0.00020 -0.03301 -0.04437 -0.07738 2.35389 D2 0.31504 -0.00017 -0.02862 -0.04625 -0.07492 0.24012 D3 -1.78652 -0.00005 -0.03005 -0.04711 -0.07698 -1.86350 D4 -1.62192 0.00007 -0.02918 -0.03924 -0.06851 -1.69042 D5 2.54504 -0.00030 -0.02479 -0.04111 -0.06604 2.47899 D6 0.44348 -0.00019 -0.02622 -0.04198 -0.06811 0.37537 D7 -0.64257 0.00030 0.01377 0.03718 0.05111 -0.59145 D8 -2.73899 -0.00007 0.01455 0.03315 0.04777 -2.69123 D9 1.42916 0.00008 0.01511 0.03566 0.05072 1.47988 D10 -2.86120 0.00038 0.01042 0.03149 0.04211 -2.81909 D11 1.32556 0.00001 0.01120 0.02746 0.03876 1.36433 D12 -0.78947 0.00016 0.01176 0.02997 0.04171 -0.74775 D13 2.18191 -0.00073 0.04498 -0.01525 0.03015 2.21206 D14 -1.00028 0.00010 0.03188 -0.00659 0.02572 -0.97456 D15 -2.06276 -0.00035 0.04315 -0.01089 0.03183 -2.03093 D16 1.03824 0.00048 0.03005 -0.00223 0.02740 1.06564 D17 0.02443 -0.00026 0.04134 -0.00874 0.03259 0.05701 D18 3.12542 0.00058 0.02823 -0.00007 0.02816 -3.12960 D19 0.13995 -0.00022 0.03160 0.03705 0.06868 0.20863 D20 -1.92761 -0.00009 0.03580 0.03859 0.07456 -1.85306 D21 2.27981 -0.00015 0.03561 0.03696 0.07253 2.35234 D22 -1.97178 0.00019 0.03226 0.03567 0.06793 -1.90384 D23 2.24385 0.00033 0.03647 0.03721 0.07380 2.31766 D24 0.16809 0.00027 0.03627 0.03558 0.07178 0.23986 D25 2.28183 -0.00030 0.03426 0.03330 0.06744 2.34926 D26 0.21427 -0.00017 0.03846 0.03484 0.07331 0.28758 D27 -1.86150 -0.00022 0.03827 0.03321 0.07128 -1.79021 D28 -3.11012 -0.00057 0.00839 -0.00747 0.00094 -3.10918 D29 -0.00795 0.00024 -0.00435 0.00097 -0.00341 -0.01136 D30 -0.51151 0.00000 -0.02411 -0.01636 -0.04037 -0.55187 D31 1.53442 -0.00010 -0.02809 -0.01427 -0.04237 1.49205 D32 -2.62861 -0.00011 -0.02572 -0.01550 -0.04114 -2.66975 D33 1.53837 -0.00026 -0.02835 -0.01854 -0.04694 1.49143 D34 -2.69889 -0.00036 -0.03233 -0.01645 -0.04894 -2.74783 D35 -0.57873 -0.00037 -0.02996 -0.01768 -0.04771 -0.62644 D36 -2.64953 0.00006 -0.02877 -0.01424 -0.04285 -2.69238 D37 -0.60361 -0.00004 -0.03274 -0.01215 -0.04485 -0.64846 D38 1.51655 -0.00005 -0.03038 -0.01338 -0.04362 1.47293 D39 0.69605 -0.00004 0.00725 -0.01064 -0.00356 0.69248 D40 2.76025 0.00020 0.00607 -0.00514 0.00082 2.76107 D41 -1.42420 0.00038 0.00748 -0.00654 0.00093 -1.42327 D42 -1.35763 -0.00004 0.00995 -0.01082 -0.00092 -1.35855 D43 0.70657 0.00020 0.00877 -0.00532 0.00347 0.71004 D44 2.80531 0.00038 0.01018 -0.00672 0.00358 2.80889 D45 2.81126 -0.00003 0.00743 -0.01032 -0.00303 2.80823 D46 -1.40771 0.00021 0.00626 -0.00483 0.00135 -1.40636 D47 0.69102 0.00039 0.00767 -0.00622 0.00146 0.69248 Item Value Threshold Converged? Maximum Force 0.006653 0.002500 NO RMS Force 0.000903 0.001667 YES Maximum Displacement 0.132991 0.010000 NO RMS Displacement 0.047116 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466159 0.000000 3 C 2.475899 1.526016 0.000000 4 O 3.476454 2.431396 1.212773 0.000000 5 C 2.398366 1.562415 2.557089 3.493885 0.000000 6 C 2.336470 2.448888 3.450590 4.589371 1.537345 7 C 1.463890 2.401967 3.614944 4.713210 2.394847 8 O 2.869006 2.403337 1.357472 2.253052 2.972849 9 H 1.014029 2.079381 3.010197 3.776379 3.235092 10 H 2.155081 1.097644 2.095946 2.501189 2.200371 11 H 3.024933 2.180783 3.354292 4.088181 1.095328 12 H 3.254698 2.225349 2.597422 3.407341 1.093735 13 H 2.723087 2.902698 3.461176 4.648885 2.176910 14 H 3.308638 3.396489 4.466705 5.560901 2.202511 15 H 2.111010 3.318900 4.314624 5.448108 3.367466 16 H 2.160208 2.913434 4.334367 5.318474 2.813156 17 H 3.759151 3.222544 1.873041 2.274070 3.827771 6 7 8 9 10 6 C 0.000000 7 C 1.532916 0.000000 8 O 3.396561 3.760258 0.000000 9 H 3.254453 2.090705 3.590931 0.000000 10 H 3.292604 3.083018 3.285074 2.326261 0.000000 11 H 2.178278 2.851123 3.994479 3.661828 2.320788 12 H 2.206483 3.352550 2.804222 4.133674 2.850754 13 H 1.094303 2.165766 2.976784 3.708640 3.917270 14 H 1.094612 2.200762 4.418055 4.133758 4.088804 15 H 2.203374 1.096269 4.198228 2.569923 4.063809 16 H 2.175804 1.105762 4.706894 2.425171 3.255881 17 H 4.340020 4.723543 0.971896 4.379875 3.961816 11 12 13 14 15 11 H 0.000000 12 H 1.763813 0.000000 13 H 3.058876 2.433943 0.000000 14 H 2.423758 2.741199 1.777303 0.000000 15 H 3.904022 4.214014 2.436355 2.715422 0.000000 16 H 2.844161 3.871915 3.062302 2.435789 1.777703 17 H 4.807435 3.494499 3.854402 5.333922 5.121680 16 17 16 H 0.000000 17 H 5.665900 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.710686 1.157337 0.301329 2 6 0 -0.123795 0.377575 -0.618038 3 6 0 -1.487282 0.061008 -0.010242 4 8 0 -2.552663 0.301388 -0.537499 5 6 0 0.701051 -0.919430 -0.898299 6 6 0 1.825751 -0.890255 0.149379 7 6 0 2.068773 0.611921 0.334417 8 8 0 -1.395057 -0.580684 1.182425 9 1 0 0.673456 2.153166 0.113734 10 1 0 -0.348450 0.898667 -1.557620 11 1 0 1.116924 -0.866105 -1.910203 12 1 0 0.091443 -1.825856 -0.843290 13 1 0 1.484039 -1.331443 1.090699 14 1 0 2.721318 -1.425509 -0.181738 15 1 0 2.550381 0.850073 1.290003 16 1 0 2.720305 0.992706 -0.473803 17 1 0 -2.309455 -0.757603 1.460196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0930518 1.4319366 1.3886421 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 393.9217032363 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146813648 A.U. after 12 cycles Convg = 0.3811D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003312962 RMS 0.000503338 Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00035 0.00157 0.00483 0.01855 0.02685 Eigenvalues --- 0.03241 0.03889 0.04376 0.04902 0.05114 Eigenvalues --- 0.05437 0.05698 0.05957 0.06125 0.06590 Eigenvalues --- 0.06647 0.06766 0.07128 0.08094 0.09237 Eigenvalues --- 0.09906 0.11251 0.14565 0.16102 0.18720 Eigenvalues --- 0.21271 0.23609 0.25292 0.27174 0.28971 Eigenvalues --- 0.29618 0.33844 0.34169 0.34297 0.34376 Eigenvalues --- 0.34440 0.34451 0.34635 0.34996 0.39101 Eigenvalues --- 0.42015 0.44747 0.62570 0.99352 5.90931 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000350 Eigenvector: 1 R1 -0.00046 R2 -0.00795 R3 -0.00363 R4 -0.00191 R5 0.00551 R6 -0.00253 R7 0.00033 R8 0.00957 R9 -0.01065 R10 0.00125 R11 -0.00088 R12 0.00097 R13 0.00058 R14 0.00049 R15 0.00121 R16 0.00091 R17 -0.01633 A1 0.03330 A2 0.01399 A3 0.02190 A4 -0.01156 A5 -0.01512 A6 0.01232 A7 0.00528 A8 0.00321 A9 0.00655 A10 0.00847 A11 -0.00226 A12 -0.00611 A13 -0.01501 A14 0.00003 A15 0.00921 A16 -0.00848 A17 0.01055 A18 0.00292 A19 -0.01400 A20 0.00693 A21 -0.00277 A22 0.00528 A23 -0.00039 A24 0.00455 A25 -0.00121 A26 -0.00358 A27 0.01414 A28 -0.00135 A29 -0.00547 A30 -0.00223 A31 -0.00296 D1 -0.20619 D2 -0.19685 D3 -0.20181 D4 -0.13826 D5 -0.12892 D6 -0.13387 D7 0.11289 D8 0.11683 D9 0.11253 D10 0.04833 D11 0.05227 D12 0.04797 D13 -0.14707 D14 -0.14488 D15 -0.17015 D16 -0.16796 D17 -0.15751 D18 -0.15532 D19 0.20335 D20 0.22109 D21 0.21165 D22 0.22385 D23 0.24159 D24 0.23215 D25 0.21252 D26 0.23025 D27 0.22081 D28 -0.00452 D29 -0.00197 D30 -0.13864 D31 -0.13695 D32 -0.12806 D33 -0.15095 D34 -0.14926 D35 -0.14037 D36 -0.14603 D37 -0.14434 D38 -0.13545 D39 0.01912 D40 0.01350 D41 0.00592 D42 0.01616 D43 0.01054 D44 0.00296 D45 0.00687 D46 0.00124 D47 -0.00633 Cosine: 0.454 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03689568 RMS(Int)= 0.00051940 Iteration 2 RMS(Cart)= 0.00070926 RMS(Int)= 0.00013255 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77064 0.00126 0.00000 0.00181 0.00169 2.77233 R2 2.76635 0.00055 0.00000 0.00181 0.00184 2.76819 R3 1.91624 0.00022 0.00000 -0.00110 -0.00110 1.91514 R4 2.88375 -0.00004 0.00000 0.00128 0.00128 2.88503 R5 2.95254 -0.00118 0.00000 -0.00527 -0.00538 2.94716 R6 2.07425 -0.00002 0.00000 -0.00084 -0.00084 2.07341 R7 2.29181 -0.00084 0.00000 -0.00052 -0.00052 2.29129 R8 2.56525 -0.00183 0.00000 0.00001 0.00001 2.56526 R9 2.90516 0.00091 0.00000 -0.00126 -0.00120 2.90396 R10 2.06987 0.00006 0.00000 0.00045 0.00045 2.07032 R11 2.06686 -0.00013 0.00000 0.00015 0.00015 2.06701 R12 2.89679 -0.00082 0.00000 -0.00023 -0.00009 2.89670 R13 2.06793 0.00010 0.00000 0.00027 0.00027 2.06820 R14 2.06852 -0.00013 0.00000 -0.00015 -0.00015 2.06837 R15 2.07165 -0.00001 0.00000 0.00011 0.00011 2.07175 R16 2.08959 -0.00001 0.00000 -0.00064 -0.00064 2.08895 R17 1.83662 0.00331 0.00000 0.00180 0.00180 1.83842 A1 1.92202 -0.00055 0.00000 0.00474 0.00409 1.92611 A2 1.96643 0.00019 0.00000 0.00005 0.00028 1.96671 A3 1.98683 0.00003 0.00000 -0.00055 -0.00033 1.98650 A4 1.94886 -0.00055 0.00000 -0.00355 -0.00338 1.94548 A5 1.82709 0.00038 0.00000 0.00241 0.00192 1.82901 A6 1.98315 -0.00020 0.00000 -0.00441 -0.00428 1.97887 A7 1.95082 0.00028 0.00000 0.00055 0.00076 1.95158 A8 1.83024 0.00015 0.00000 0.00057 0.00045 1.83069 A9 1.92687 -0.00007 0.00000 0.00446 0.00457 1.93144 A10 2.17807 0.00010 0.00000 0.00108 0.00107 2.17914 A11 1.96849 -0.00019 0.00000 -0.00071 -0.00072 1.96777 A12 2.13572 0.00012 0.00000 -0.00005 -0.00006 2.13566 A13 1.82165 -0.00018 0.00000 -0.00409 -0.00459 1.81705 A14 1.90260 -0.00005 0.00000 -0.00066 -0.00056 1.90204 A15 1.96567 0.00003 0.00000 0.00157 0.00176 1.96743 A16 1.92932 -0.00004 0.00000 -0.00152 -0.00141 1.92791 A17 1.97057 0.00017 0.00000 0.00281 0.00298 1.97355 A18 1.87384 0.00006 0.00000 0.00166 0.00157 1.87541 A19 1.78937 0.00031 0.00000 -0.00151 -0.00171 1.78767 A20 1.92849 -0.00008 0.00000 -0.00077 -0.00074 1.92775 A21 1.96398 -0.00006 0.00000 0.00205 0.00214 1.96611 A22 1.91851 -0.00010 0.00000 0.00225 0.00228 1.92080 A23 1.96708 -0.00014 0.00000 -0.00183 -0.00174 1.96534 A24 1.89499 0.00006 0.00000 -0.00019 -0.00023 1.89476 A25 1.78780 0.00003 0.00000 0.00444 0.00418 1.79197 A26 1.92445 0.00002 0.00000 0.00154 0.00165 1.92610 A27 1.98428 -0.00012 0.00000 -0.00311 -0.00305 1.98123 A28 1.96899 0.00008 0.00000 -0.00138 -0.00129 1.96769 A29 1.92052 -0.00003 0.00000 -0.00114 -0.00108 1.91944 A30 1.87912 0.00001 0.00000 -0.00034 -0.00038 1.87874 A31 1.84755 -0.00048 0.00000 0.00009 0.00009 1.84764 D1 2.35389 0.00026 0.00000 -0.06018 -0.06019 2.29370 D2 0.24012 -0.00002 0.00000 -0.06040 -0.06046 0.17966 D3 -1.86350 -0.00007 0.00000 -0.06500 -0.06492 -1.92843 D4 -1.69042 -0.00000 0.00000 -0.05699 -0.05704 -1.74746 D5 2.47899 -0.00028 0.00000 -0.05722 -0.05730 2.42169 D6 0.37537 -0.00033 0.00000 -0.06181 -0.06177 0.31360 D7 -0.59145 0.00002 0.00000 0.04234 0.04236 -0.54910 D8 -2.69123 -0.00010 0.00000 0.04074 0.04075 -2.65047 D9 1.47988 -0.00005 0.00000 0.04220 0.04215 1.52203 D10 -2.81909 0.00020 0.00000 0.03873 0.03879 -2.78030 D11 1.36433 0.00008 0.00000 0.03713 0.03719 1.40151 D12 -0.74775 0.00013 0.00000 0.03859 0.03858 -0.70917 D13 2.21206 -0.00076 0.00000 -0.02056 -0.02038 2.19168 D14 -0.97456 0.00009 0.00000 -0.01290 -0.01271 -0.98727 D15 -2.03093 -0.00046 0.00000 -0.01948 -0.01967 -2.05059 D16 1.06564 0.00039 0.00000 -0.01182 -0.01200 1.05365 D17 0.05701 -0.00030 0.00000 -0.01348 -0.01349 0.04352 D18 -3.12960 0.00055 0.00000 -0.00582 -0.00582 -3.13542 D19 0.20863 -0.00020 0.00000 0.05398 0.05399 0.26262 D20 -1.85306 -0.00003 0.00000 0.05823 0.05830 -1.79476 D21 2.35234 -0.00009 0.00000 0.05562 0.05560 2.40794 D22 -1.90384 0.00008 0.00000 0.05647 0.05646 -1.84738 D23 2.31766 0.00024 0.00000 0.06071 0.06077 2.37842 D24 0.23986 0.00018 0.00000 0.05810 0.05807 0.29794 D25 2.34926 -0.00024 0.00000 0.05262 0.05255 2.40181 D26 0.28758 -0.00007 0.00000 0.05686 0.05685 0.34443 D27 -1.79021 -0.00013 0.00000 0.05425 0.05416 -1.73606 D28 -3.10918 -0.00050 0.00000 -0.00826 -0.00826 -3.11744 D29 -0.01136 0.00033 0.00000 -0.00077 -0.00078 -0.01213 D30 -0.55187 -0.00005 0.00000 -0.03008 -0.03002 -0.58189 D31 1.49205 -0.00002 0.00000 -0.02863 -0.02862 1.46343 D32 -2.66975 -0.00004 0.00000 -0.02801 -0.02797 -2.69771 D33 1.49143 -0.00023 0.00000 -0.03385 -0.03386 1.45758 D34 -2.74783 -0.00021 0.00000 -0.03240 -0.03246 -2.78029 D35 -0.62644 -0.00022 0.00000 -0.03178 -0.03181 -0.65825 D36 -2.69238 -0.00005 0.00000 -0.03090 -0.03082 -2.72320 D37 -0.64846 -0.00003 0.00000 -0.02944 -0.02942 -0.67788 D38 1.47293 -0.00005 0.00000 -0.02882 -0.02877 1.44416 D39 0.69248 0.00008 0.00000 -0.00501 -0.00508 0.68740 D40 2.76107 0.00017 0.00000 -0.00118 -0.00124 2.75983 D41 -1.42327 0.00022 0.00000 -0.00333 -0.00334 -1.42661 D42 -1.35855 0.00005 0.00000 -0.00432 -0.00433 -1.36288 D43 0.71004 0.00014 0.00000 -0.00049 -0.00049 0.70955 D44 2.80889 0.00019 0.00000 -0.00264 -0.00259 2.80630 D45 2.80823 0.00013 0.00000 -0.00443 -0.00448 2.80375 D46 -1.40636 0.00022 0.00000 -0.00060 -0.00064 -1.40700 D47 0.69248 0.00027 0.00000 -0.00275 -0.00273 0.68975 Item Value Threshold Converged? Maximum Force 0.003313 0.002500 NO RMS Force 0.000503 0.001667 YES Maximum Displacement 0.104002 0.010000 NO RMS Displacement 0.036938 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467054 0.000000 3 C 2.474351 1.526693 0.000000 4 O 3.468868 2.432446 1.212499 0.000000 5 C 2.398539 1.559571 2.555939 3.500294 0.000000 6 C 2.341089 2.441763 3.411967 4.559465 1.536709 7 C 1.464861 2.406922 3.593694 4.699632 2.392669 8 O 2.871899 2.403344 1.357477 2.252783 2.965498 9 H 1.013449 2.079925 3.033145 3.792408 3.218432 10 H 2.152594 1.097201 2.096560 2.502853 2.200857 11 H 2.997380 2.178042 3.372091 4.125671 1.095567 12 H 3.272583 2.224119 2.606311 3.414033 1.093816 13 H 2.731963 2.879879 3.389015 4.577846 2.175917 14 H 3.311176 3.396425 4.434274 5.541723 2.203392 15 H 2.113079 3.315887 4.273268 5.410098 3.364902 16 H 2.158704 2.936282 4.339332 5.339893 2.811806 17 H 3.758731 3.223773 1.873788 2.274170 3.826229 6 7 8 9 10 6 C 0.000000 7 C 1.532868 0.000000 8 O 3.328963 3.711588 0.000000 9 H 3.252098 2.090916 3.624998 0.000000 10 H 3.305145 3.112363 3.285071 2.314372 0.000000 11 H 2.176875 2.829773 3.999304 3.604287 2.330029 12 H 2.208065 3.357775 2.827445 4.135712 2.833056 13 H 1.094445 2.167489 2.871630 3.719165 3.906333 14 H 1.094534 2.199437 4.346591 4.126246 4.116357 15 H 2.202462 1.096325 4.123675 2.585013 4.085165 16 H 2.174717 1.105425 4.676154 2.412628 3.316936 17 H 4.273598 4.674108 0.972851 4.414389 3.963095 11 12 13 14 15 11 H 0.000000 12 H 1.765090 0.000000 13 H 3.061713 2.443168 0.000000 14 H 2.432014 2.733802 1.777209 0.000000 15 H 3.885386 4.221139 2.437211 2.713317 0.000000 16 H 2.819477 3.870233 3.062420 2.432161 1.777230 17 H 4.825062 3.522048 3.745244 5.262384 5.039778 16 17 16 H 0.000000 17 H 5.637763 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.710907 1.157067 -0.341143 2 6 0 0.126320 0.419978 0.611746 3 6 0 1.478528 0.056921 0.003048 4 8 0 2.554144 0.331906 0.490478 5 6 0 -0.705386 -0.848478 0.974437 6 6 0 -1.792751 -0.906144 -0.109900 7 6 0 -2.055155 0.577309 -0.393087 8 8 0 1.362360 -0.661279 -1.143005 9 1 0 -0.702555 2.157049 -0.176693 10 1 0 0.368624 0.995159 1.514136 11 1 0 -1.157036 -0.707855 1.962619 12 1 0 -0.095407 -1.755348 1.018562 13 1 0 -1.409960 -1.397960 -1.009564 14 1 0 -2.690977 -1.436470 0.221688 15 1 0 -2.506101 0.747474 -1.377780 16 1 0 -2.743495 0.990800 0.366634 17 1 0 2.271901 -0.854854 -1.428842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0606158 1.4471771 1.4025524 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.4412657256 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146877203 A.U. after 15 cycles Convg = 0.5988D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002440598 RMS 0.000409082 Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.80D-01 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00649 0.00071 0.00224 0.01648 0.02682 Eigenvalues --- 0.03098 0.03661 0.04288 0.04853 0.05088 Eigenvalues --- 0.05429 0.05726 0.05785 0.05972 0.06153 Eigenvalues --- 0.06625 0.06786 0.07042 0.08114 0.09230 Eigenvalues --- 0.09812 0.11220 0.14587 0.15945 0.17781 Eigenvalues --- 0.21081 0.23111 0.24096 0.27158 0.28861 Eigenvalues --- 0.29280 0.33846 0.34152 0.34281 0.34391 Eigenvalues --- 0.34438 0.34452 0.34639 0.35029 0.38988 Eigenvalues --- 0.41888 0.44973 0.59987 0.99336 5.29281 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.006494 Eigenvector: 1 R1 0.01279 R2 0.04980 R3 -0.00286 R4 0.02619 R5 -0.10476 R6 0.00197 R7 -0.01449 R8 -0.00543 R9 0.02277 R10 0.00201 R11 0.00628 R12 0.00809 R13 -0.00045 R14 -0.00382 R15 -0.00282 R16 -0.01378 R17 0.08222 A1 -0.06964 A2 -0.01777 A3 -0.05999 A4 -0.01518 A5 0.09278 A6 -0.10354 A7 -0.00706 A8 -0.00505 A9 0.03564 A10 -0.00739 A11 -0.00839 A12 0.01899 A13 0.01016 A14 -0.01820 A15 -0.01616 A16 0.00661 A17 0.00353 A18 0.01285 A19 0.02382 A20 -0.03783 A21 0.04169 A22 0.01528 A23 -0.02069 A24 -0.02078 A25 0.05552 A26 0.04533 A27 -0.10223 A28 -0.01054 A29 0.00356 A30 0.00706 A31 0.02537 D1 0.03185 D2 -0.00877 D3 -0.05530 D4 -0.12119 D5 -0.16181 D6 -0.20834 D7 0.09229 D8 0.05172 D9 0.08040 D10 0.22425 D11 0.18368 D12 0.21235 D13 0.09989 D14 0.19640 D15 0.20195 D16 0.29846 D17 0.23796 D18 0.33447 D19 -0.08394 D20 -0.08840 D21 -0.08212 D22 -0.11968 D23 -0.12413 D24 -0.11785 D25 -0.13167 D26 -0.13613 D27 -0.12985 D28 -0.11659 D29 -0.02345 D30 0.13850 D31 0.15220 D32 0.12720 D33 0.12592 D34 0.13962 D35 0.11461 D36 0.14955 D37 0.16325 D38 0.13825 D39 -0.12650 D40 -0.04437 D41 -0.03992 D42 -0.10217 D43 -0.02004 D44 -0.01559 D45 -0.07236 D46 0.00977 D47 0.01423 Cosine: 0.210 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03478554 RMS(Int)= 0.00076419 Iteration 2 RMS(Cart)= 0.00097041 RMS(Int)= 0.00018253 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00018253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77233 0.00137 0.00000 0.00531 0.00532 2.77765 R2 2.76819 0.00072 0.00000 0.01061 0.01056 2.77875 R3 1.91514 0.00038 0.00000 -0.00118 -0.00118 1.91396 R4 2.88503 -0.00002 0.00000 0.00472 0.00472 2.88976 R5 2.94716 -0.00080 0.00000 -0.02372 -0.02367 2.92349 R6 2.07341 -0.00010 0.00000 -0.00072 -0.00072 2.07269 R7 2.29129 -0.00053 0.00000 -0.00277 -0.00277 2.28852 R8 2.56526 -0.00159 0.00000 0.00062 0.00062 2.56588 R9 2.90396 0.00078 0.00000 0.00322 0.00321 2.90717 R10 2.07032 0.00007 0.00000 0.00098 0.00098 2.07130 R11 2.06701 -0.00005 0.00000 0.00125 0.00125 2.06826 R12 2.89670 -0.00065 0.00000 0.00226 0.00226 2.89896 R13 2.06820 -0.00004 0.00000 -0.00040 -0.00040 2.06780 R14 2.06837 -0.00006 0.00000 -0.00060 -0.00060 2.06777 R15 2.07175 0.00002 0.00000 -0.00013 -0.00013 2.07162 R16 2.08895 -0.00002 0.00000 -0.00312 -0.00312 2.08583 R17 1.83842 0.00244 0.00000 0.01299 0.01299 1.85141 A1 1.92611 -0.00060 0.00000 -0.00787 -0.00878 1.91732 A2 1.96671 0.00019 0.00000 -0.00307 -0.00310 1.96361 A3 1.98650 0.00004 0.00000 -0.01054 -0.01033 1.97617 A4 1.94548 -0.00045 0.00000 -0.00881 -0.00869 1.93679 A5 1.82901 0.00028 0.00000 0.01742 0.01709 1.84610 A6 1.97887 -0.00013 0.00000 -0.02265 -0.02281 1.95607 A7 1.95158 0.00029 0.00000 0.00372 0.00389 1.95547 A8 1.83069 0.00004 0.00000 -0.00142 -0.00172 1.82897 A9 1.93144 -0.00004 0.00000 0.01153 0.01170 1.94314 A10 2.17914 0.00007 0.00000 0.00057 0.00046 2.17960 A11 1.96777 -0.00003 0.00000 -0.00150 -0.00161 1.96616 A12 2.13566 -0.00002 0.00000 0.00182 0.00172 2.13737 A13 1.81705 -0.00004 0.00000 -0.00124 -0.00171 1.81535 A14 1.90204 -0.00008 0.00000 -0.00430 -0.00425 1.89779 A15 1.96743 0.00000 0.00000 -0.00078 -0.00055 1.96687 A16 1.92791 -0.00013 0.00000 -0.00218 -0.00194 1.92597 A17 1.97355 0.00018 0.00000 0.00464 0.00466 1.97820 A18 1.87541 0.00005 0.00000 0.00330 0.00321 1.87863 A19 1.78767 0.00025 0.00000 0.00325 0.00314 1.79081 A20 1.92775 -0.00005 0.00000 -0.00689 -0.00703 1.92071 A21 1.96611 -0.00009 0.00000 0.00830 0.00851 1.97462 A22 1.92080 -0.00014 0.00000 0.00489 0.00486 1.92565 A23 1.96534 -0.00004 0.00000 -0.00529 -0.00521 1.96013 A24 1.89476 0.00007 0.00000 -0.00394 -0.00395 1.89082 A25 1.79197 0.00014 0.00000 0.01572 0.01521 1.80719 A26 1.92610 -0.00001 0.00000 0.00900 0.00928 1.93538 A27 1.98123 -0.00016 0.00000 -0.02067 -0.02068 1.96055 A28 1.96769 0.00004 0.00000 -0.00373 -0.00388 1.96381 A29 1.91944 -0.00001 0.00000 -0.00037 0.00000 1.91944 A30 1.87874 0.00000 0.00000 -0.00006 -0.00013 1.87861 A31 1.84764 -0.00040 0.00000 0.00572 0.00572 1.85336 D1 2.29370 0.00033 0.00000 -0.05308 -0.05311 2.24058 D2 0.17966 0.00005 0.00000 -0.06354 -0.06360 0.11606 D3 -1.92843 -0.00002 0.00000 -0.07640 -0.07608 -2.00451 D4 -1.74746 0.00005 0.00000 -0.07631 -0.07650 -1.82396 D5 2.42169 -0.00024 0.00000 -0.08676 -0.08699 2.33470 D6 0.31360 -0.00031 0.00000 -0.09962 -0.09947 0.21413 D7 -0.54910 -0.00003 0.00000 0.06372 0.06348 -0.48561 D8 -2.65047 -0.00015 0.00000 0.05494 0.05472 -2.59576 D9 1.52203 -0.00003 0.00000 0.06279 0.06249 1.58452 D10 -2.78030 0.00019 0.00000 0.08313 0.08309 -2.69720 D11 1.40151 0.00007 0.00000 0.07435 0.07432 1.47583 D12 -0.70917 0.00019 0.00000 0.08220 0.08209 -0.62708 D13 2.19168 -0.00060 0.00000 -0.04533 -0.04522 2.14646 D14 -0.98727 -0.00001 0.00000 -0.01874 -0.01863 -1.00590 D15 -2.05059 -0.00035 0.00000 -0.02678 -0.02691 -2.07750 D16 1.05365 0.00024 0.00000 -0.00019 -0.00033 1.05332 D17 0.04352 -0.00022 0.00000 -0.01177 -0.01174 0.03178 D18 -3.13542 0.00037 0.00000 0.01482 0.01484 -3.12058 D19 0.26262 -0.00027 0.00000 0.03650 0.03679 0.29941 D20 -1.79476 -0.00006 0.00000 0.04167 0.04187 -1.75289 D21 2.40794 -0.00007 0.00000 0.04092 0.04105 2.44899 D22 -1.84738 -0.00006 0.00000 0.03423 0.03434 -1.81304 D23 2.37842 0.00015 0.00000 0.03940 0.03942 2.41785 D24 0.29794 0.00014 0.00000 0.03865 0.03860 0.33653 D25 2.40181 -0.00026 0.00000 0.02636 0.02649 2.42830 D26 0.34443 -0.00006 0.00000 0.03153 0.03157 0.37600 D27 -1.73606 -0.00007 0.00000 0.03077 0.03075 -1.70531 D28 -3.11744 -0.00034 0.00000 -0.03183 -0.03184 3.13391 D29 -0.01213 0.00023 0.00000 -0.00603 -0.00602 -0.01816 D30 -0.58189 0.00003 0.00000 0.00033 0.00051 -0.58137 D31 1.46343 -0.00001 0.00000 0.00468 0.00468 1.46811 D32 -2.69771 -0.00003 0.00000 0.00041 0.00042 -2.69730 D33 1.45758 -0.00014 0.00000 -0.00638 -0.00627 1.45131 D34 -2.78029 -0.00018 0.00000 -0.00204 -0.00210 -2.78239 D35 -0.65825 -0.00020 0.00000 -0.00631 -0.00636 -0.66461 D36 -2.72320 -0.00005 0.00000 -0.00054 -0.00033 -2.72353 D37 -0.67788 -0.00009 0.00000 0.00381 0.00384 -0.67404 D38 1.44416 -0.00011 0.00000 -0.00046 -0.00042 1.44374 D39 0.68740 0.00005 0.00000 -0.03432 -0.03466 0.65274 D40 2.75983 0.00014 0.00000 -0.01599 -0.01627 2.74356 D41 -1.42661 0.00016 0.00000 -0.01881 -0.01900 -1.44560 D42 -1.36288 0.00004 0.00000 -0.03024 -0.03035 -1.39323 D43 0.70955 0.00013 0.00000 -0.01191 -0.01196 0.69759 D44 2.80630 0.00015 0.00000 -0.01472 -0.01469 2.79161 D45 2.80375 0.00008 0.00000 -0.02506 -0.02519 2.77856 D46 -1.40700 0.00017 0.00000 -0.00673 -0.00680 -1.41380 D47 0.68975 0.00019 0.00000 -0.00955 -0.00953 0.68022 Item Value Threshold Converged? Maximum Force 0.002441 0.002500 YES RMS Force 0.000409 0.001667 YES Maximum Displacement 0.122139 0.010000 NO RMS Displacement 0.034896 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469867 0.000000 3 C 2.471384 1.529193 0.000000 4 O 3.450465 2.433759 1.211031 0.000000 5 C 2.406273 1.547043 2.550936 3.504121 0.000000 6 C 2.360539 2.431567 3.386591 4.540332 1.538408 7 C 1.470449 2.406420 3.568862 4.676747 2.397946 8 O 2.873943 2.404461 1.357803 2.252869 2.963052 9 H 1.012826 2.079918 3.060544 3.801488 3.195160 10 H 2.138987 1.096819 2.097116 2.502910 2.197944 11 H 2.982275 2.164266 3.377430 4.147213 1.096086 12 H 3.290949 2.213077 2.606591 3.421212 1.094477 13 H 2.771221 2.868580 3.350066 4.539410 2.172148 14 H 3.321976 3.388545 4.415225 5.533185 2.210640 15 H 2.124512 3.309513 4.228428 5.362675 3.365257 16 H 2.148003 2.949579 4.335066 5.344135 2.826595 17 H 3.756045 3.234245 1.882893 2.282489 3.842306 6 7 8 9 10 6 C 0.000000 7 C 1.534063 0.000000 8 O 3.288956 3.661362 0.000000 9 H 3.250565 2.088703 3.665661 0.000000 10 H 3.309650 3.130308 3.284944 2.280741 0.000000 11 H 2.177358 2.830684 4.003252 3.538390 2.330195 12 H 2.213342 3.364878 2.847108 4.128197 2.819397 13 H 1.094231 2.171908 2.816377 3.755642 3.902540 14 H 1.094219 2.196578 4.309980 4.106174 4.127531 15 H 2.200734 1.096256 4.043449 2.616389 4.097550 16 H 2.174530 1.103773 4.640919 2.368633 3.359467 17 H 4.244079 4.624936 0.979722 4.453682 3.972509 11 12 13 14 15 11 H 0.000000 12 H 1.768122 0.000000 13 H 3.058804 2.441650 0.000000 14 H 2.441510 2.745137 1.774256 0.000000 15 H 3.886189 4.221951 2.435909 2.709799 0.000000 16 H 2.832167 3.884748 3.062497 2.424985 1.775756 17 H 4.852622 3.564794 3.694673 5.238324 4.950262 16 17 16 H 0.000000 17 H 5.606965 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.700086 1.169658 -0.355883 2 6 0 0.123930 0.434215 0.613978 3 6 0 1.470325 0.043556 0.003211 4 8 0 2.551086 0.348075 0.456886 5 6 0 -0.709903 -0.803647 1.021114 6 6 0 -1.777352 -0.912710 -0.081319 7 6 0 -2.032952 0.555229 -0.446245 8 8 0 1.336819 -0.708557 -1.119344 9 1 0 -0.730666 2.163624 -0.163756 10 1 0 0.379674 1.047614 1.486531 11 1 0 -1.181916 -0.606827 1.990583 12 1 0 -0.100985 -1.707022 1.126054 13 1 0 -1.373410 -1.453759 -0.942388 14 1 0 -2.686978 -1.422794 0.249906 15 1 0 -2.449262 0.671025 -1.453744 16 1 0 -2.749499 1.001338 0.264994 17 1 0 2.246109 -0.896807 -1.431768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0171837 1.4606293 1.4154126 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.7313101008 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146751793 A.U. after 12 cycles Convg = 0.6256D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003990448 RMS 0.000771014 Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.70D-01 RLast= 2.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00339 0.00191 0.00384 0.01690 0.02699 Eigenvalues --- 0.03355 0.03857 0.04489 0.05023 0.05151 Eigenvalues --- 0.05453 0.05720 0.05864 0.06074 0.06283 Eigenvalues --- 0.06663 0.06812 0.07220 0.08275 0.09198 Eigenvalues --- 0.09992 0.11303 0.14778 0.16470 0.18819 Eigenvalues --- 0.21764 0.23406 0.26111 0.27217 0.28773 Eigenvalues --- 0.29273 0.33847 0.34177 0.34284 0.34398 Eigenvalues --- 0.34442 0.34452 0.34639 0.35057 0.38989 Eigenvalues --- 0.41741 0.45015 0.63572 0.99338 5.17944 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.003392 Eigenvector: 1 R1 0.01067 R2 0.01368 R3 0.00624 R4 0.00571 R5 0.00733 R6 -0.00012 R7 0.00535 R8 -0.03316 R9 0.00249 R10 -0.00077 R11 0.00041 R12 -0.00791 R13 0.00088 R14 -0.00027 R15 -0.00109 R16 -0.00041 R17 0.01963 A1 -0.02092 A2 -0.04213 A3 -0.04536 A4 0.01090 A5 0.01332 A6 -0.00119 A7 -0.01563 A8 -0.00339 A9 -0.00457 A10 -0.01398 A11 0.00178 A12 0.01198 A13 0.01875 A14 0.00680 A15 -0.01004 A16 0.00620 A17 -0.01477 A18 -0.00541 A19 0.01949 A20 -0.00026 A21 -0.00839 A22 -0.01172 A23 0.00332 A24 -0.00212 A25 0.00202 A26 -0.00870 A27 -0.00448 A28 0.00025 A29 0.00948 A30 0.00145 A31 -0.00572 D1 0.16865 D2 0.17307 D3 0.17072 D4 0.05962 D5 0.06404 D6 0.06168 D7 -0.09857 D8 -0.09562 D9 -0.08831 D10 0.00939 D11 0.01233 D12 0.01964 D13 0.26287 D14 0.24019 D15 0.27672 D16 0.25403 D17 0.26047 D18 0.23778 D19 -0.17870 D20 -0.19857 D21 -0.19011 D22 -0.19161 D23 -0.21149 D24 -0.20302 D25 -0.17430 D26 -0.19417 D27 -0.18571 D28 0.02444 D29 0.00220 D30 0.11802 D31 0.11468 D32 0.10600 D33 0.13890 D34 0.13556 D35 0.12688 D36 0.12623 D37 0.12289 D38 0.11421 D39 -0.01421 D40 -0.02326 D41 -0.01474 D42 -0.01909 D43 -0.02815 D44 -0.01963 D45 -0.01043 D46 -0.01948 D47 -0.01096 Cosine: 0.420 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02289196 RMS(Int)= 0.00034249 Iteration 2 RMS(Cart)= 0.00045938 RMS(Int)= 0.00005580 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77765 0.00118 0.00000 -0.00376 -0.00367 2.77397 R2 2.77875 -0.00053 0.00000 -0.00916 -0.00913 2.76962 R3 1.91396 0.00056 0.00000 -0.00009 -0.00009 1.91388 R4 2.88976 -0.00047 0.00000 -0.00452 -0.00452 2.88524 R5 2.92349 0.00321 0.00000 0.01555 0.01557 2.93905 R6 2.07269 -0.00025 0.00000 0.00015 0.00015 2.07284 R7 2.28852 0.00145 0.00000 0.00120 0.00120 2.28971 R8 2.56588 -0.00186 0.00000 0.00540 0.00540 2.57127 R9 2.90717 0.00012 0.00000 -0.00238 -0.00246 2.90471 R10 2.07130 -0.00004 0.00000 -0.00040 -0.00040 2.07090 R11 2.06826 -0.00047 0.00000 -0.00120 -0.00120 2.06706 R12 2.89896 -0.00116 0.00000 -0.00128 -0.00132 2.89763 R13 2.06780 0.00020 0.00000 0.00015 0.00015 2.06795 R14 2.06777 0.00005 0.00000 0.00044 0.00044 2.06822 R15 2.07162 0.00004 0.00000 0.00040 0.00040 2.07202 R16 2.08583 0.00051 0.00000 0.00215 0.00215 2.08798 R17 1.85141 -0.00399 0.00000 -0.01362 -0.01362 1.83778 A1 1.91732 0.00120 0.00000 0.01084 0.01070 1.92802 A2 1.96361 -0.00082 0.00000 0.00593 0.00567 1.96928 A3 1.97617 -0.00042 0.00000 0.01163 0.01144 1.98761 A4 1.93679 0.00012 0.00000 0.00265 0.00261 1.93940 A5 1.84610 -0.00160 0.00000 -0.01447 -0.01444 1.83167 A6 1.95607 0.00108 0.00000 0.01576 0.01569 1.97176 A7 1.95547 0.00099 0.00000 0.00155 0.00152 1.95699 A8 1.82897 -0.00056 0.00000 0.00076 0.00071 1.82968 A9 1.94314 0.00006 0.00000 -0.00551 -0.00545 1.93769 A10 2.17960 0.00040 0.00000 0.00239 0.00237 2.18197 A11 1.96616 -0.00030 0.00000 0.00090 0.00088 1.96703 A12 2.13737 -0.00011 0.00000 -0.00341 -0.00343 2.13395 A13 1.81535 -0.00048 0.00000 -0.00267 -0.00282 1.81252 A14 1.89779 0.00079 0.00000 0.00339 0.00344 1.90123 A15 1.96687 0.00009 0.00000 0.00270 0.00274 1.96962 A16 1.92597 0.00008 0.00000 -0.00023 -0.00017 1.92580 A17 1.97820 -0.00017 0.00000 -0.00124 -0.00121 1.97700 A18 1.87863 -0.00026 0.00000 -0.00170 -0.00174 1.87689 A19 1.79081 0.00088 0.00000 -0.00492 -0.00507 1.78574 A20 1.92071 0.00011 0.00000 0.00574 0.00574 1.92645 A21 1.97462 -0.00065 0.00000 -0.00526 -0.00517 1.96945 A22 1.92565 -0.00046 0.00000 -0.00149 -0.00144 1.92422 A23 1.96013 -0.00016 0.00000 0.00267 0.00268 1.96281 A24 1.89082 0.00029 0.00000 0.00303 0.00301 1.89383 A25 1.80719 -0.00037 0.00000 -0.01007 -0.01013 1.79706 A26 1.93538 -0.00043 0.00000 -0.00597 -0.00593 1.92945 A27 1.96055 0.00090 0.00000 0.01659 0.01657 1.97712 A28 1.96381 0.00031 0.00000 0.00185 0.00178 1.96559 A29 1.91944 -0.00023 0.00000 -0.00148 -0.00140 1.91804 A30 1.87861 -0.00015 0.00000 -0.00068 -0.00069 1.87793 A31 1.85336 -0.00152 0.00000 -0.00377 -0.00377 1.84959 D1 2.24058 0.00033 0.00000 0.00048 0.00046 2.24104 D2 0.11606 0.00006 0.00000 0.00614 0.00611 0.12217 D3 -2.00451 0.00039 0.00000 0.01313 0.01321 -1.99130 D4 -1.82396 0.00009 0.00000 0.02904 0.02902 -1.79494 D5 2.33470 -0.00018 0.00000 0.03470 0.03467 2.36937 D6 0.21413 0.00015 0.00000 0.04169 0.04177 0.25590 D7 -0.48561 -0.00035 0.00000 -0.02097 -0.02093 -0.50654 D8 -2.59576 -0.00028 0.00000 -0.01419 -0.01420 -2.60996 D9 1.58452 -0.00040 0.00000 -0.02049 -0.02051 1.56401 D10 -2.69720 0.00010 0.00000 -0.04655 -0.04657 -2.74378 D11 1.47583 0.00018 0.00000 -0.03977 -0.03985 1.43599 D12 -0.62708 0.00005 0.00000 -0.04608 -0.04615 -0.67323 D13 2.14646 0.00082 0.00000 -0.02710 -0.02711 2.11935 D14 -1.00590 0.00029 0.00000 -0.03911 -0.03913 -1.04503 D15 -2.07750 -0.00047 0.00000 -0.04256 -0.04256 -2.12007 D16 1.05332 -0.00099 0.00000 -0.05457 -0.05458 0.99874 D17 0.03178 -0.00020 0.00000 -0.04790 -0.04788 -0.01610 D18 -3.12058 -0.00073 0.00000 -0.05991 -0.05990 3.10271 D19 0.29941 0.00007 0.00000 0.01196 0.01199 0.31140 D20 -1.75289 -0.00014 0.00000 0.01204 0.01206 -1.74083 D21 2.44899 -0.00041 0.00000 0.01022 0.01020 2.45919 D22 -1.81304 0.00037 0.00000 0.01714 0.01715 -1.79590 D23 2.41785 0.00017 0.00000 0.01722 0.01722 2.43507 D24 0.33653 -0.00010 0.00000 0.01539 0.01536 0.35190 D25 2.42830 0.00040 0.00000 0.01878 0.01883 2.44713 D26 0.37600 0.00019 0.00000 0.01886 0.01891 0.39491 D27 -1.70531 -0.00007 0.00000 0.01704 0.01705 -1.68826 D28 3.13391 0.00049 0.00000 0.01556 0.01554 -3.13373 D29 -0.01816 -0.00002 0.00000 0.00393 0.00394 -0.01421 D30 -0.58137 -0.00063 0.00000 -0.02460 -0.02459 -0.60596 D31 1.46811 -0.00066 0.00000 -0.02638 -0.02641 1.44170 D32 -2.69730 -0.00065 0.00000 -0.02195 -0.02196 -2.71925 D33 1.45131 0.00006 0.00000 -0.02220 -0.02219 1.42912 D34 -2.78239 0.00004 0.00000 -0.02398 -0.02401 -2.80640 D35 -0.66461 0.00004 0.00000 -0.01955 -0.01956 -0.68417 D36 -2.72353 -0.00032 0.00000 -0.02541 -0.02537 -2.74890 D37 -0.67404 -0.00035 0.00000 -0.02719 -0.02719 -0.70123 D38 1.44374 -0.00035 0.00000 -0.02276 -0.02275 1.42099 D39 0.65274 0.00065 0.00000 0.02577 0.02568 0.67841 D40 2.74356 0.00006 0.00000 0.01336 0.01331 2.75687 D41 -1.44560 -0.00008 0.00000 0.01270 0.01265 -1.43295 D42 -1.39323 0.00026 0.00000 0.02241 0.02238 -1.37085 D43 0.69759 -0.00032 0.00000 0.01001 0.01002 0.70761 D44 2.79161 -0.00047 0.00000 0.00935 0.00936 2.80097 D45 2.77856 0.00033 0.00000 0.01778 0.01773 2.79628 D46 -1.41380 -0.00026 0.00000 0.00538 0.00536 -1.40845 D47 0.68022 -0.00041 0.00000 0.00472 0.00470 0.68492 Item Value Threshold Converged? Maximum Force 0.003990 0.002500 NO RMS Force 0.000771 0.001667 YES Maximum Displacement 0.077953 0.010000 NO RMS Displacement 0.022885 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467923 0.000000 3 C 2.470021 1.526801 0.000000 4 O 3.441640 2.433596 1.211664 0.000000 5 C 2.398202 1.555280 2.557125 3.526690 0.000000 6 C 2.346815 2.434361 3.378104 4.540675 1.537105 7 C 1.465619 2.409858 3.570303 4.674728 2.391508 8 O 2.895896 2.405432 1.360658 2.253843 2.941274 9 H 1.012781 2.081885 3.050217 3.778171 3.202450 10 H 2.148233 1.096900 2.095660 2.503878 2.201365 11 H 2.970701 2.173894 3.388962 4.180915 1.095875 12 H 3.287810 2.221862 2.620810 3.458291 1.093841 13 H 2.744655 2.860055 3.327364 4.523234 2.175225 14 H 3.313799 3.394832 4.406372 5.537127 2.206035 15 H 2.116236 3.311665 4.230332 5.355618 3.362893 16 H 2.156136 2.955954 4.339586 5.348125 2.812656 17 H 3.768963 3.226348 1.877626 2.276945 3.816519 6 7 8 9 10 6 C 0.000000 7 C 1.533362 0.000000 8 O 3.260378 3.675624 0.000000 9 H 3.250955 2.091802 3.680964 0.000000 10 H 3.315288 3.136637 3.286587 2.303670 0.000000 11 H 2.175929 2.811714 3.985158 3.550044 2.339527 12 H 2.210850 3.362834 2.818236 4.135360 2.817795 13 H 1.094310 2.170306 2.770725 3.732473 3.896266 14 H 1.094454 2.198029 4.270466 4.118918 4.139276 15 H 2.201532 1.096468 4.069717 2.601172 4.101855 16 H 2.173740 1.104909 4.653398 2.401032 3.370746 17 H 4.209841 4.631249 0.972514 4.458713 3.965503 11 12 13 14 15 11 H 0.000000 12 H 1.766314 0.000000 13 H 3.063446 2.451734 0.000000 14 H 2.440475 2.730654 1.776437 0.000000 15 H 3.869571 4.227263 2.438427 2.710832 0.000000 16 H 2.800563 3.870295 3.062644 2.427351 1.776400 17 H 4.830630 3.533702 3.645007 5.191726 4.969332 16 17 16 H 0.000000 17 H 5.612368 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.704270 1.145634 -0.415762 2 6 0 0.127745 0.474433 0.590238 3 6 0 1.469957 0.049565 -0.000589 4 8 0 2.553602 0.404008 0.409550 5 6 0 -0.716814 -0.743612 1.061384 6 6 0 -1.767514 -0.913850 -0.047554 7 6 0 -2.035915 0.535787 -0.469113 8 8 0 1.334852 -0.811962 -1.045054 9 1 0 -0.718434 2.152329 -0.305805 10 1 0 0.386018 1.124568 1.435111 11 1 0 -1.202637 -0.493334 2.011268 12 1 0 -0.113162 -1.640783 1.226238 13 1 0 -1.349225 -1.480569 -0.885036 14 1 0 -2.672297 -1.422884 0.298974 15 1 0 -2.453240 0.610541 -1.480298 16 1 0 -2.757815 1.001848 0.225489 17 1 0 2.238298 -1.021456 -1.337767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0248768 1.4682548 1.4094967 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.8862644950 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146900523 A.U. after 12 cycles Convg = 0.9138D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003310071 RMS 0.000526241 Step number 22 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.98D-01 RLast= 1.88D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00082 0.00203 0.00674 0.01680 0.02724 Eigenvalues --- 0.03375 0.03863 0.04573 0.05041 0.05210 Eigenvalues --- 0.05463 0.05760 0.05920 0.06133 0.06289 Eigenvalues --- 0.06631 0.06802 0.07208 0.08192 0.09235 Eigenvalues --- 0.10060 0.11343 0.14705 0.16458 0.18757 Eigenvalues --- 0.21827 0.23552 0.26011 0.27326 0.28772 Eigenvalues --- 0.29314 0.33857 0.34191 0.34288 0.34420 Eigenvalues --- 0.34443 0.34462 0.34640 0.35260 0.38983 Eigenvalues --- 0.41722 0.44861 0.63471 0.99507 5.22207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.79600 0.20400 Cosine: 0.941 > 0.500 Length: 1.063 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00813995 RMS(Int)= 0.00003953 Iteration 2 RMS(Cart)= 0.00004645 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77397 0.00153 0.00075 0.00206 0.00280 2.77678 R2 2.76962 0.00094 0.00186 0.00101 0.00288 2.77250 R3 1.91388 0.00055 0.00002 0.00056 0.00057 1.91445 R4 2.88524 0.00026 0.00092 -0.00009 0.00083 2.88607 R5 2.93905 -0.00018 -0.00318 0.00125 -0.00193 2.93712 R6 2.07284 -0.00019 -0.00003 -0.00041 -0.00044 2.07240 R7 2.28971 0.00008 -0.00024 0.00096 0.00072 2.29043 R8 2.57127 -0.00331 -0.00110 -0.00303 -0.00413 2.56714 R9 2.90471 0.00043 0.00050 -0.00018 0.00033 2.90503 R10 2.07090 0.00004 0.00008 0.00005 0.00013 2.07104 R11 2.06706 -0.00004 0.00025 -0.00016 0.00009 2.06714 R12 2.89763 -0.00068 0.00027 -0.00080 -0.00053 2.89710 R13 2.06795 -0.00009 -0.00003 -0.00003 -0.00006 2.06789 R14 2.06822 0.00000 -0.00009 0.00005 -0.00004 2.06818 R15 2.07202 0.00001 -0.00008 0.00004 -0.00004 2.07198 R16 2.08798 0.00007 -0.00044 -0.00006 -0.00049 2.08748 R17 1.83778 0.00266 0.00278 -0.00063 0.00215 1.83994 A1 1.92802 -0.00050 -0.00218 0.00051 -0.00167 1.92634 A2 1.96928 0.00004 -0.00116 -0.00527 -0.00643 1.96284 A3 1.98761 -0.00002 -0.00233 -0.00450 -0.00686 1.98075 A4 1.93940 -0.00064 -0.00053 -0.00215 -0.00267 1.93673 A5 1.83167 -0.00000 0.00294 -0.00057 0.00237 1.83403 A6 1.97176 0.00016 -0.00320 0.00086 -0.00234 1.96942 A7 1.95699 0.00064 -0.00031 0.00180 0.00150 1.95849 A8 1.82968 -0.00008 -0.00015 -0.00070 -0.00084 1.82884 A9 1.93769 -0.00006 0.00111 0.00084 0.00194 1.93963 A10 2.18197 -0.00005 -0.00048 -0.00099 -0.00147 2.18050 A11 1.96703 -0.00008 -0.00018 0.00039 0.00021 1.96725 A12 2.13395 0.00014 0.00070 0.00060 0.00130 2.13525 A13 1.81252 0.00011 0.00058 0.00182 0.00239 1.81491 A14 1.90123 -0.00006 -0.00070 0.00144 0.00074 1.90196 A15 1.96962 -0.00004 -0.00056 -0.00041 -0.00096 1.96866 A16 1.92580 -0.00019 0.00003 -0.00077 -0.00074 1.92506 A17 1.97700 0.00008 0.00025 -0.00140 -0.00116 1.97584 A18 1.87689 0.00009 0.00035 -0.00055 -0.00019 1.87670 A19 1.78574 0.00036 0.00103 0.00223 0.00327 1.78900 A20 1.92645 -0.00006 -0.00117 0.00093 -0.00023 1.92621 A21 1.96945 -0.00023 0.00105 -0.00223 -0.00119 1.96827 A22 1.92422 -0.00031 0.00029 -0.00114 -0.00085 1.92336 A23 1.96281 0.00006 -0.00055 0.00011 -0.00043 1.96238 A24 1.89383 0.00016 -0.00061 0.00017 -0.00045 1.89338 A25 1.79706 0.00013 0.00207 0.00075 0.00282 1.79988 A26 1.92945 -0.00008 0.00121 -0.00218 -0.00098 1.92848 A27 1.97712 -0.00017 -0.00338 0.00125 -0.00212 1.97499 A28 1.96559 0.00014 -0.00036 -0.00040 -0.00075 1.96484 A29 1.91804 -0.00001 0.00029 0.00091 0.00118 1.91922 A30 1.87793 -0.00000 0.00014 -0.00027 -0.00013 1.87779 A31 1.84959 -0.00076 0.00077 -0.00098 -0.00021 1.84937 D1 2.24104 0.00059 -0.00009 0.00462 0.00453 2.24556 D2 0.12217 0.00018 -0.00125 0.00398 0.00273 0.12490 D3 -1.99130 0.00016 -0.00269 0.00284 0.00013 -1.99117 D4 -1.79494 0.00017 -0.00592 -0.00537 -0.01128 -1.80623 D5 2.36937 -0.00024 -0.00707 -0.00602 -0.01308 2.35630 D6 0.25590 -0.00025 -0.00852 -0.00716 -0.01568 0.24022 D7 -0.50654 -0.00006 0.00427 0.00068 0.00495 -0.50159 D8 -2.60996 -0.00026 0.00290 0.00179 0.00470 -2.60526 D9 1.56401 -0.00008 0.00418 0.00285 0.00704 1.57105 D10 -2.74378 0.00032 0.00950 0.01117 0.02066 -2.72312 D11 1.43599 0.00013 0.00813 0.01227 0.02041 1.45640 D12 -0.67323 0.00031 0.00942 0.01334 0.02275 -0.65047 D13 2.11935 -0.00029 0.00553 -0.00468 0.00086 2.12021 D14 -1.04503 0.00003 0.00798 -0.00501 0.00298 -1.04205 D15 -2.12007 -0.00030 0.00868 -0.00564 0.00304 -2.11703 D16 0.99874 0.00002 0.01113 -0.00597 0.00516 1.00390 D17 -0.01610 -0.00007 0.00977 -0.00408 0.00568 -0.01041 D18 3.10271 0.00025 0.01222 -0.00441 0.00781 3.11051 D19 0.31140 -0.00040 -0.00245 -0.00706 -0.00951 0.30189 D20 -1.74083 -0.00021 -0.00246 -0.00778 -0.01023 -1.75106 D21 2.45919 -0.00025 -0.00208 -0.00781 -0.00989 2.44930 D22 -1.79590 0.00003 -0.00350 -0.00510 -0.00860 -1.80449 D23 2.43507 0.00022 -0.00351 -0.00581 -0.00932 2.42574 D24 0.35190 0.00017 -0.00313 -0.00584 -0.00897 0.34292 D25 2.44713 -0.00025 -0.00384 -0.00591 -0.00977 2.43737 D26 0.39491 -0.00006 -0.00386 -0.00663 -0.01049 0.38442 D27 -1.68826 -0.00010 -0.00348 -0.00666 -0.01014 -1.69841 D28 -3.13373 -0.00022 -0.00317 -0.00022 -0.00339 -3.13712 D29 -0.01421 0.00009 -0.00080 -0.00057 -0.00137 -0.01558 D30 -0.60596 0.00010 0.00502 0.00699 0.01201 -0.59395 D31 1.44170 -0.00009 0.00539 0.00727 0.01266 1.45437 D32 -2.71925 -0.00008 0.00448 0.00661 0.01109 -2.70816 D33 1.42912 0.00000 0.00453 0.00929 0.01382 1.44294 D34 -2.80640 -0.00019 0.00490 0.00957 0.01447 -2.79193 D35 -0.68417 -0.00019 0.00399 0.00891 0.01290 -0.67127 D36 -2.74890 0.00004 0.00518 0.00708 0.01225 -2.73665 D37 -0.70123 -0.00015 0.00555 0.00735 0.01290 -0.68833 D38 1.42099 -0.00015 0.00464 0.00669 0.01133 1.43233 D39 0.67841 0.00000 -0.00524 -0.00494 -0.01017 0.66825 D40 2.75687 0.00005 -0.00272 -0.00729 -0.01000 2.74687 D41 -1.43295 0.00013 -0.00258 -0.00727 -0.00984 -1.44280 D42 -1.37085 0.00001 -0.00457 -0.00669 -0.01125 -1.38210 D43 0.70761 0.00006 -0.00204 -0.00904 -0.01108 0.69653 D44 2.80097 0.00014 -0.00191 -0.00902 -0.01093 2.79004 D45 2.79628 -0.00001 -0.00362 -0.00618 -0.00979 2.78650 D46 -1.40845 0.00003 -0.00109 -0.00852 -0.00962 -1.41806 D47 0.68492 0.00012 -0.00096 -0.00851 -0.00946 0.67545 Item Value Threshold Converged? Maximum Force 0.003310 0.002500 NO RMS Force 0.000526 0.001667 YES Maximum Displacement 0.035410 0.010000 NO RMS Displacement 0.008133 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469407 0.000000 3 C 2.469335 1.527243 0.000000 4 O 3.440983 2.433407 1.212045 0.000000 5 C 2.400711 1.554258 2.557928 3.526058 0.000000 6 C 2.350399 2.435969 3.386314 4.547599 1.537278 7 C 1.467143 2.410926 3.572105 4.676122 2.394567 8 O 2.891756 2.404206 1.358473 2.253029 2.944591 9 H 1.013084 2.079195 3.050812 3.778433 3.198059 10 H 2.147745 1.096665 2.095222 2.502052 2.201688 11 H 2.978587 2.173596 3.387421 4.175765 1.095946 12 H 3.286993 2.220306 2.619316 3.457278 1.093886 13 H 2.753489 2.868583 3.345517 4.541513 2.175183 14 H 3.315357 3.393361 4.413913 5.542418 2.205336 15 H 2.116859 3.311510 4.229520 5.355419 3.363375 16 H 2.155811 2.958500 4.342024 5.349169 2.822019 17 H 3.765129 3.226297 1.876404 2.276355 3.821318 6 7 8 9 10 6 C 0.000000 7 C 1.533081 0.000000 8 O 3.274516 3.676926 0.000000 9 H 3.248341 2.088938 3.680113 0.000000 10 H 3.314401 3.136176 3.284432 2.295244 0.000000 11 H 2.175598 2.822050 3.986847 3.548038 2.339331 12 H 2.210230 3.362753 2.817738 4.130461 2.821200 13 H 1.094278 2.169418 2.796284 3.740011 3.902829 14 H 1.094432 2.197460 4.288212 4.111067 4.133319 15 H 2.200738 1.096447 4.066526 2.604686 4.101135 16 H 2.174163 1.104648 4.655750 2.389054 3.371406 17 H 4.225631 4.633278 0.973652 4.458471 3.964149 11 12 13 14 15 11 H 0.000000 12 H 1.766285 0.000000 13 H 3.061429 2.447138 0.000000 14 H 2.435411 2.733232 1.776108 0.000000 15 H 3.878725 4.222420 2.433582 2.713258 0.000000 16 H 2.820239 3.878925 3.061071 2.425113 1.776086 17 H 4.832890 3.535698 3.672342 5.212197 4.966551 16 17 16 H 0.000000 17 H 5.615140 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.700642 1.151343 -0.400857 2 6 0 0.128081 0.461382 0.597306 3 6 0 1.471419 0.047316 0.000259 4 8 0 2.554109 0.394460 0.420169 5 6 0 -0.716929 -0.762739 1.048086 6 6 0 -1.776320 -0.909833 -0.056123 7 6 0 -2.035269 0.545253 -0.463565 8 8 0 1.337998 -0.790503 -1.060734 9 1 0 -0.718941 2.154691 -0.261944 10 1 0 0.386061 1.099661 1.450957 11 1 0 -1.196053 -0.531599 2.006268 12 1 0 -0.114300 -1.664537 1.190164 13 1 0 -1.369231 -1.472329 -0.901890 14 1 0 -2.683382 -1.413999 0.291493 15 1 0 -2.449048 0.631854 -1.475238 16 1 0 -2.756304 1.009308 0.232861 17 1 0 2.242939 -0.992378 -1.357932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0267292 1.4649115 1.4081633 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.7575327498 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146928359 A.U. after 11 cycles Convg = 0.4826D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001985485 RMS 0.000347927 Step number 23 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 7.49D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00076 0.00178 0.00701 0.01553 0.02664 Eigenvalues --- 0.03164 0.03856 0.04584 0.05031 0.05153 Eigenvalues --- 0.05451 0.05743 0.05915 0.06133 0.06294 Eigenvalues --- 0.06651 0.06786 0.07167 0.08230 0.09274 Eigenvalues --- 0.09981 0.11328 0.14671 0.16338 0.19523 Eigenvalues --- 0.21949 0.23444 0.25890 0.27329 0.28761 Eigenvalues --- 0.29457 0.33853 0.34165 0.34283 0.34420 Eigenvalues --- 0.34441 0.34468 0.34641 0.35111 0.38485 Eigenvalues --- 0.41546 0.44577 0.63033 0.99619 4.69216 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.213 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.33968 -0.16863 -0.05033 -0.12071 Cosine: 0.751 > 0.500 Length: 1.411 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00610550 RMS(Int)= 0.00004876 Iteration 2 RMS(Cart)= 0.00004731 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77678 0.00125 0.00097 0.00055 0.00151 2.77829 R2 2.77250 0.00057 0.00069 0.00037 0.00106 2.77356 R3 1.91445 0.00048 0.00004 0.00028 0.00031 1.91476 R4 2.88607 0.00004 0.00008 -0.00010 -0.00002 2.88605 R5 2.93712 0.00009 -0.00085 0.00041 -0.00045 2.93668 R6 2.07240 -0.00011 -0.00021 -0.00003 -0.00024 2.07216 R7 2.29043 -0.00024 0.00011 -0.00031 -0.00019 2.29024 R8 2.56714 -0.00199 -0.00041 0.00161 0.00120 2.56835 R9 2.90503 0.00039 0.00008 -0.00002 0.00006 2.90510 R10 2.07104 -0.00001 0.00010 -0.00013 -0.00004 2.07100 R11 2.06714 -0.00007 -0.00003 -0.00001 -0.00004 2.06710 R12 2.89710 -0.00049 -0.00013 0.00041 0.00028 2.89739 R13 2.06789 0.00001 -0.00004 -0.00006 -0.00011 2.06778 R14 2.06818 -0.00001 -0.00001 0.00000 -0.00001 2.06817 R15 2.07198 -0.00001 0.00004 -0.00005 -0.00001 2.07198 R16 2.08748 0.00011 -0.00018 -0.00008 -0.00026 2.08722 R17 1.83994 0.00165 -0.00003 -0.00082 -0.00085 1.83909 A1 1.92634 -0.00046 0.00020 -0.00214 -0.00203 1.92431 A2 1.96284 0.00007 -0.00159 -0.00215 -0.00376 1.95908 A3 1.98075 0.00007 -0.00162 -0.00207 -0.00370 1.97705 A4 1.93673 -0.00049 -0.00151 -0.00210 -0.00360 1.93312 A5 1.83403 0.00007 0.00040 0.00131 0.00168 1.83571 A6 1.96942 0.00012 -0.00086 -0.00034 -0.00121 1.96822 A7 1.95849 0.00039 0.00124 0.00066 0.00192 1.96041 A8 1.82884 0.00004 -0.00037 -0.00040 -0.00080 1.82803 A9 1.93963 -0.00012 0.00114 0.00083 0.00198 1.94161 A10 2.18050 0.00015 -0.00004 0.00042 0.00038 2.18087 A11 1.96725 -0.00012 0.00003 -0.00017 -0.00015 1.96710 A12 2.13525 -0.00002 0.00006 -0.00026 -0.00020 2.13505 A13 1.81491 -0.00010 0.00012 -0.00032 -0.00024 1.81467 A14 1.90196 -0.00002 0.00033 0.00015 0.00049 1.90245 A15 1.96866 0.00006 0.00008 0.00039 0.00048 1.96914 A16 1.92506 0.00001 -0.00051 0.00099 0.00049 1.92556 A17 1.97584 0.00003 -0.00004 -0.00101 -0.00104 1.97480 A18 1.87670 0.00001 0.00003 -0.00013 -0.00012 1.87659 A19 1.78900 0.00029 0.00062 -0.00032 0.00029 1.78929 A20 1.92621 0.00000 0.00005 -0.00029 -0.00024 1.92597 A21 1.96827 -0.00022 -0.00026 -0.00015 -0.00039 1.96787 A22 1.92336 -0.00020 0.00005 0.00012 0.00017 1.92353 A23 1.96238 0.00003 -0.00032 0.00066 0.00035 1.96273 A24 1.89338 0.00011 -0.00011 -0.00003 -0.00014 1.89324 A25 1.79988 0.00016 0.00106 0.00044 0.00147 1.80134 A26 1.92848 -0.00015 -0.00023 -0.00028 -0.00048 1.92799 A27 1.97499 -0.00006 -0.00038 -0.00064 -0.00103 1.97396 A28 1.96484 0.00006 -0.00042 -0.00086 -0.00128 1.96356 A29 1.91922 -0.00001 0.00016 0.00136 0.00154 1.92076 A30 1.87779 0.00000 -0.00018 -0.00002 -0.00020 1.87759 A31 1.84937 -0.00059 -0.00003 0.00018 0.00015 1.84953 D1 2.24556 0.00034 -0.00480 0.00516 0.00035 2.24591 D2 0.12490 0.00011 -0.00570 0.00471 -0.00100 0.12390 D3 -1.99117 0.00014 -0.00688 0.00302 -0.00385 -1.99502 D4 -1.80623 0.00011 -0.00810 -0.00106 -0.00918 -1.81540 D5 2.35630 -0.00013 -0.00901 -0.00151 -0.01053 2.34577 D6 0.24022 -0.00009 -0.01019 -0.00320 -0.01337 0.22685 D7 -0.50159 -0.00012 0.00576 -0.00416 0.00160 -0.49999 D8 -2.60526 -0.00021 0.00577 -0.00326 0.00251 -2.60275 D9 1.57105 -0.00006 0.00643 -0.00259 0.00383 1.57488 D10 -2.72312 0.00012 0.00908 0.00217 0.01125 -2.71186 D11 1.45640 0.00003 0.00909 0.00307 0.01216 1.46856 D12 -0.65047 0.00018 0.00974 0.00375 0.01348 -0.63699 D13 2.12021 -0.00024 -0.00980 -0.01025 -0.02003 2.10018 D14 -1.04205 -0.00003 -0.00793 -0.01073 -0.01864 -1.06069 D15 -2.11703 -0.00022 -0.00950 -0.00956 -0.01907 -2.13609 D16 1.00390 -0.00001 -0.00762 -0.01004 -0.01767 0.98623 D17 -0.01041 -0.00013 -0.00768 -0.00844 -0.01611 -0.02653 D18 3.11051 0.00008 -0.00580 -0.00891 -0.01472 3.09579 D19 0.30189 -0.00021 0.00326 -0.00345 -0.00018 0.30170 D20 -1.75106 -0.00017 0.00364 -0.00450 -0.00085 -1.75191 D21 2.44930 -0.00020 0.00334 -0.00468 -0.00134 2.44796 D22 -1.80449 0.00013 0.00416 -0.00210 0.00206 -1.80243 D23 2.42574 0.00017 0.00454 -0.00315 0.00139 2.42714 D24 0.34292 0.00014 0.00424 -0.00333 0.00091 0.34383 D25 2.43737 -0.00009 0.00310 -0.00257 0.00053 2.43790 D26 0.38442 -0.00005 0.00348 -0.00362 -0.00014 0.38428 D27 -1.69841 -0.00008 0.00318 -0.00380 -0.00062 -1.69903 D28 -3.13712 -0.00011 -0.00234 -0.00215 -0.00448 3.14158 D29 -0.01558 0.00009 -0.00052 -0.00260 -0.00312 -0.01871 D30 -0.59395 -0.00003 -0.00006 0.00128 0.00122 -0.59273 D31 1.45437 -0.00011 0.00035 0.00111 0.00146 1.45583 D32 -2.70816 -0.00012 0.00006 0.00076 0.00083 -2.70733 D33 1.44294 -0.00010 0.00014 0.00175 0.00189 1.44483 D34 -2.79193 -0.00018 0.00055 0.00158 0.00213 -2.78980 D35 -0.67127 -0.00020 0.00027 0.00123 0.00150 -0.66978 D36 -2.73665 -0.00005 -0.00022 0.00159 0.00139 -2.73526 D37 -0.68833 -0.00013 0.00020 0.00143 0.00163 -0.68670 D38 1.43233 -0.00015 -0.00009 0.00108 0.00099 1.43332 D39 0.66825 0.00019 -0.00325 0.00219 -0.00108 0.66717 D40 2.74687 0.00015 -0.00308 0.00169 -0.00141 2.74547 D41 -1.44280 0.00018 -0.00347 0.00203 -0.00145 -1.44425 D42 -1.38210 0.00013 -0.00366 0.00264 -0.00102 -1.38312 D43 0.69653 0.00008 -0.00349 0.00214 -0.00135 0.69518 D44 2.79004 0.00011 -0.00388 0.00248 -0.00140 2.78865 D45 2.78650 0.00011 -0.00333 0.00215 -0.00119 2.78530 D46 -1.41806 0.00007 -0.00317 0.00165 -0.00152 -1.41959 D47 0.67545 0.00010 -0.00356 0.00199 -0.00157 0.67388 Item Value Threshold Converged? Maximum Force 0.001985 0.002500 YES RMS Force 0.000348 0.001667 YES Maximum Displacement 0.033366 0.010000 NO RMS Displacement 0.006105 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470207 0.000000 3 C 2.466916 1.527230 0.000000 4 O 3.431949 2.433543 1.211943 0.000000 5 C 2.402683 1.554022 2.559370 3.534062 0.000000 6 C 2.352318 2.435577 3.386115 4.550114 1.537310 7 C 1.467706 2.410340 3.569588 4.670752 2.394983 8 O 2.898087 2.404594 1.359110 2.253383 2.937707 9 H 1.013250 2.077540 3.050302 3.768234 3.195005 10 H 2.147517 1.096538 2.094498 2.501607 2.202815 11 H 2.981181 2.173736 3.389153 4.185134 1.095927 12 H 3.288595 2.220419 2.622189 3.471416 1.093865 13 H 2.756076 2.868785 3.345588 4.543767 2.174992 14 H 3.316989 3.392677 4.414092 5.546900 2.205084 15 H 2.117003 3.310548 4.225290 5.346197 3.362980 16 H 2.155489 2.958760 4.340669 5.345615 2.824266 17 H 3.766495 3.226317 1.876736 2.276791 3.818285 6 7 8 9 10 6 C 0.000000 7 C 1.533231 0.000000 8 O 3.270227 3.678050 0.000000 9 H 3.246851 2.087150 3.692373 0.000000 10 H 3.315029 3.136470 3.284148 2.290038 0.000000 11 H 2.175972 2.823828 3.980268 3.543233 2.341491 12 H 2.209517 3.362465 2.805723 4.128452 2.822837 13 H 1.094221 2.169630 2.791959 3.742152 3.903489 14 H 1.094429 2.197837 4.282631 4.107936 4.133872 15 H 2.199964 1.096443 4.068067 2.606834 4.101088 16 H 2.175316 1.104511 4.656885 2.382190 3.373055 17 H 4.222772 4.631670 0.973203 4.465896 3.963590 11 12 13 14 15 11 H 0.000000 12 H 1.766177 0.000000 13 H 3.061266 2.445506 0.000000 14 H 2.435138 2.732543 1.775966 0.000000 15 H 3.880082 4.220738 2.432295 2.713252 0.000000 16 H 2.824563 3.880885 3.061748 2.426573 1.775840 17 H 4.829938 3.530677 3.669382 5.208915 4.963663 16 17 16 H 0.000000 17 H 5.614146 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.696408 1.150545 -0.409937 2 6 0 0.127825 0.464337 0.595681 3 6 0 1.470848 0.046059 0.000900 4 8 0 2.553418 0.409267 0.407013 5 6 0 -0.720192 -0.754683 1.053767 6 6 0 -1.777817 -0.907466 -0.051407 7 6 0 -2.032007 0.545089 -0.471250 8 8 0 1.337331 -0.814921 -1.042204 9 1 0 -0.717625 2.153701 -0.268863 10 1 0 0.387048 1.109266 1.443775 11 1 0 -1.200208 -0.516431 2.009736 12 1 0 -0.120163 -1.657123 1.202453 13 1 0 -1.370548 -1.478050 -0.891578 14 1 0 -2.686714 -1.406600 0.298657 15 1 0 -2.442184 0.623240 -1.485072 16 1 0 -2.754096 1.017698 0.218078 17 1 0 2.241405 -1.014300 -1.342238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0221357 1.4681055 1.4066171 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.7493626311 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146939555 A.U. after 10 cycles Convg = 0.9830D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002348949 RMS 0.000396244 Step number 24 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 5.40D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00075 0.00155 0.00745 0.01227 0.02579 Eigenvalues --- 0.03121 0.03860 0.04572 0.05016 0.05133 Eigenvalues --- 0.05424 0.05744 0.05939 0.06120 0.06292 Eigenvalues --- 0.06693 0.06874 0.07232 0.08256 0.09276 Eigenvalues --- 0.09946 0.11386 0.14557 0.16155 0.19787 Eigenvalues --- 0.22179 0.23523 0.25414 0.27324 0.28754 Eigenvalues --- 0.29547 0.33836 0.34119 0.34281 0.34420 Eigenvalues --- 0.34436 0.34462 0.34643 0.34780 0.37511 Eigenvalues --- 0.41143 0.44036 0.63224 0.99653 4.22271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.004 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.76155 -0.64024 0.00996 -0.04828 -0.22633 DIIS coeff's: 0.19041 -0.04506 -0.00201 Cosine: 0.937 > 0.500 Length: 1.106 GDIIS step was calculated using 8 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00641441 RMS(Int)= 0.00005447 Iteration 2 RMS(Cart)= 0.00005634 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77829 0.00136 0.00139 0.00090 0.00230 2.78059 R2 2.77356 0.00062 0.00084 0.00074 0.00158 2.77515 R3 1.91476 0.00043 0.00035 0.00010 0.00045 1.91522 R4 2.88605 0.00004 -0.00006 -0.00002 -0.00009 2.88596 R5 2.93668 -0.00006 0.00002 -0.00001 0.00001 2.93669 R6 2.07216 -0.00008 -0.00022 0.00002 -0.00020 2.07195 R7 2.29024 -0.00023 -0.00005 -0.00021 -0.00027 2.28997 R8 2.56835 -0.00235 0.00093 0.00057 0.00150 2.56984 R9 2.90510 0.00043 0.00001 0.00027 0.00027 2.90536 R10 2.07100 0.00001 -0.00001 -0.00009 -0.00011 2.07090 R11 2.06710 -0.00008 -0.00005 -0.00004 -0.00009 2.06701 R12 2.89739 -0.00062 0.00020 -0.00049 -0.00030 2.89709 R13 2.06778 0.00003 -0.00015 0.00004 -0.00011 2.06767 R14 2.06817 -0.00001 0.00002 0.00002 0.00004 2.06821 R15 2.07198 0.00001 0.00002 -0.00001 0.00001 2.07199 R16 2.08722 0.00010 -0.00019 -0.00011 -0.00031 2.08692 R17 1.83909 0.00205 -0.00101 -0.00000 -0.00102 1.83807 A1 1.92431 -0.00036 -0.00136 -0.00029 -0.00165 1.92266 A2 1.95908 0.00006 -0.00311 -0.00054 -0.00370 1.95538 A3 1.97705 0.00008 -0.00287 -0.00049 -0.00341 1.97364 A4 1.93312 -0.00042 -0.00291 -0.00067 -0.00359 1.92954 A5 1.83571 -0.00002 0.00095 -0.00005 0.00091 1.83662 A6 1.96822 0.00013 -0.00056 0.00003 -0.00055 1.96767 A7 1.96041 0.00041 0.00185 0.00041 0.00225 1.96266 A8 1.82803 0.00008 -0.00075 0.00073 -0.00003 1.82801 A9 1.94161 -0.00017 0.00142 -0.00046 0.00096 1.94258 A10 2.18087 0.00018 0.00027 0.00037 0.00064 2.18151 A11 1.96710 -0.00016 -0.00005 -0.00010 -0.00015 1.96695 A12 2.13505 -0.00001 -0.00022 -0.00026 -0.00048 2.13457 A13 1.81467 -0.00006 0.00009 -0.00002 0.00006 1.81473 A14 1.90245 -0.00001 0.00048 0.00007 0.00056 1.90301 A15 1.96914 -0.00004 0.00042 -0.00058 -0.00016 1.96897 A16 1.92556 -0.00001 0.00019 0.00043 0.00062 1.92618 A17 1.97480 0.00008 -0.00093 -0.00001 -0.00094 1.97387 A18 1.87659 0.00004 -0.00019 0.00013 -0.00006 1.87652 A19 1.78929 0.00037 0.00035 0.00035 0.00070 1.78998 A20 1.92597 -0.00005 -0.00000 -0.00028 -0.00028 1.92569 A21 1.96787 -0.00018 -0.00068 0.00060 -0.00007 1.96780 A22 1.92353 -0.00022 -0.00011 -0.00046 -0.00057 1.92296 A23 1.96273 -0.00005 0.00045 -0.00024 0.00021 1.96294 A24 1.89324 0.00013 0.00000 0.00001 0.00001 1.89325 A25 1.80134 0.00006 0.00102 -0.00033 0.00071 1.80205 A26 1.92799 -0.00011 -0.00068 0.00004 -0.00064 1.92735 A27 1.97396 -0.00000 -0.00043 0.00029 -0.00016 1.97381 A28 1.96356 0.00015 -0.00097 0.00047 -0.00051 1.96305 A29 1.92076 -0.00010 0.00127 -0.00069 0.00058 1.92134 A30 1.87759 -0.00000 -0.00020 0.00022 0.00002 1.87761 A31 1.84953 -0.00060 0.00001 -0.00021 -0.00020 1.84933 D1 2.24591 0.00027 0.00129 0.00140 0.00269 2.24860 D2 0.12390 0.00003 0.00009 0.00131 0.00140 0.12530 D3 -1.99502 0.00017 -0.00196 0.00189 -0.00007 -1.99509 D4 -1.81540 0.00013 -0.00609 0.00010 -0.00599 -1.82139 D5 2.34577 -0.00011 -0.00729 0.00001 -0.00727 2.33850 D6 0.22685 0.00004 -0.00934 0.00059 -0.00874 0.21811 D7 -0.49999 -0.00004 0.00074 -0.00116 -0.00041 -0.50040 D8 -2.60275 -0.00019 0.00164 -0.00154 0.00010 -2.60266 D9 1.57488 -0.00012 0.00268 -0.00205 0.00064 1.57551 D10 -2.71186 0.00011 0.00833 0.00018 0.00851 -2.70336 D11 1.46856 -0.00004 0.00922 -0.00020 0.00901 1.47758 D12 -0.63699 0.00003 0.01027 -0.00071 0.00955 -0.62744 D13 2.10018 -0.00022 -0.01790 -0.00279 -0.02069 2.07949 D14 -1.06069 0.00006 -0.01732 -0.00264 -0.01996 -1.08065 D15 -2.13609 -0.00026 -0.01744 -0.00303 -0.02047 -2.15656 D16 0.98623 0.00002 -0.01686 -0.00288 -0.01974 0.96649 D17 -0.02653 -0.00019 -0.01517 -0.00291 -0.01807 -0.04460 D18 3.09579 0.00008 -0.01459 -0.00275 -0.01734 3.07845 D19 0.30170 -0.00018 -0.00101 -0.00101 -0.00202 0.29969 D20 -1.75191 -0.00012 -0.00150 -0.00152 -0.00302 -1.75494 D21 2.44796 -0.00014 -0.00185 -0.00137 -0.00322 2.44474 D22 -1.80243 0.00012 0.00089 -0.00039 0.00051 -1.80192 D23 2.42714 0.00018 0.00041 -0.00090 -0.00049 2.42664 D24 0.34383 0.00016 0.00006 -0.00075 -0.00069 0.34313 D25 2.43790 -0.00012 -0.00029 -0.00127 -0.00156 2.43634 D26 0.38428 -0.00007 -0.00078 -0.00178 -0.00256 0.38172 D27 -1.69903 -0.00009 -0.00113 -0.00163 -0.00276 -1.70179 D28 3.14158 -0.00012 -0.00316 -0.00117 -0.00433 3.13725 D29 -0.01871 0.00014 -0.00260 -0.00102 -0.00361 -0.02232 D30 -0.59273 -0.00008 0.00149 0.00007 0.00156 -0.59117 D31 1.45583 -0.00015 0.00154 -0.00040 0.00114 1.45697 D32 -2.70733 -0.00015 0.00107 -0.00016 0.00091 -2.70642 D33 1.44483 -0.00013 0.00219 0.00034 0.00253 1.44736 D34 -2.78980 -0.00021 0.00224 -0.00013 0.00211 -2.78769 D35 -0.66978 -0.00020 0.00177 0.00011 0.00188 -0.66790 D36 -2.73526 -0.00004 0.00144 0.00081 0.00225 -2.73301 D37 -0.68670 -0.00011 0.00150 0.00034 0.00184 -0.68487 D38 1.43332 -0.00011 0.00103 0.00058 0.00160 1.43492 D39 0.66717 0.00013 -0.00096 0.00062 -0.00034 0.66683 D40 2.74547 0.00011 -0.00164 0.00071 -0.00093 2.74454 D41 -1.44425 0.00014 -0.00166 0.00082 -0.00084 -1.44509 D42 -1.38312 0.00008 -0.00109 0.00096 -0.00014 -1.38326 D43 0.69518 0.00007 -0.00177 0.00105 -0.00073 0.69445 D44 2.78865 0.00010 -0.00179 0.00115 -0.00064 2.78801 D45 2.78530 0.00011 -0.00132 0.00144 0.00011 2.78541 D46 -1.41959 0.00010 -0.00200 0.00152 -0.00048 -1.42007 D47 0.67388 0.00013 -0.00202 0.00163 -0.00039 0.67349 Item Value Threshold Converged? Maximum Force 0.002349 0.002500 YES RMS Force 0.000396 0.001667 YES Maximum Displacement 0.034955 0.010000 NO RMS Displacement 0.006416 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471426 0.000000 3 C 2.464813 1.527184 0.000000 4 O 3.422950 2.433778 1.211802 0.000000 5 C 2.404482 1.554029 2.561268 3.542943 0.000000 6 C 2.353497 2.435749 3.387603 4.554173 1.537452 7 C 1.468544 2.410636 3.568820 4.666546 2.395639 8 O 2.905543 2.405077 1.359902 2.253672 2.930437 9 H 1.013490 2.076348 3.048842 3.756643 3.192916 10 H 2.148131 1.096430 2.094363 2.502343 2.203433 11 H 2.984664 2.174115 3.390725 4.194623 1.095871 12 H 3.289300 2.220275 2.624736 3.486286 1.093817 13 H 2.756804 2.869346 3.347717 4.548081 2.174874 14 H 3.318242 3.392643 4.415886 5.552934 2.205174 15 H 2.117285 3.310855 4.223830 5.338977 3.363182 16 H 2.155993 2.958948 4.339916 5.341998 2.825729 17 H 3.768572 3.226167 1.876903 2.276741 3.814931 6 7 8 9 10 6 C 0.000000 7 C 1.533073 0.000000 8 O 3.268297 3.682511 0.000000 9 H 3.245303 2.085845 3.704347 0.000000 10 H 3.315081 3.136450 3.284280 2.286464 0.000000 11 H 2.176504 2.826327 3.972871 3.541203 2.342528 12 H 2.208952 3.362170 2.791105 4.126558 2.824294 13 H 1.094164 2.169031 2.790596 3.742519 3.903952 14 H 1.094450 2.197862 4.279161 4.105447 4.133677 15 H 2.199471 1.096451 4.074842 2.608217 4.101144 16 H 2.175478 1.104348 4.660303 2.377624 3.372933 17 H 4.222235 4.633071 0.972665 4.472379 3.963338 11 12 13 14 15 11 H 0.000000 12 H 1.766053 0.000000 13 H 3.061203 2.443975 0.000000 14 H 2.435282 2.732489 1.775946 0.000000 15 H 3.882250 4.219473 2.430907 2.713087 0.000000 16 H 2.828563 3.882034 3.061367 2.427005 1.775727 17 H 4.825991 3.523488 3.669602 5.207823 4.965841 16 17 16 H 0.000000 17 H 5.615116 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.692394 1.149885 -0.416920 2 6 0 0.127783 0.465459 0.594992 3 6 0 1.470872 0.045247 0.001840 4 8 0 2.552919 0.424259 0.394251 5 6 0 -0.723511 -0.749972 1.056547 6 6 0 -1.780529 -0.904302 -0.049189 7 6 0 -2.029990 0.546660 -0.476730 8 8 0 1.338286 -0.837562 -1.024026 9 1 0 -0.714928 2.152874 -0.273161 10 1 0 0.386833 1.114204 1.440084 11 1 0 -1.203332 -0.508175 2.011659 12 1 0 -0.125780 -1.653451 1.207812 13 1 0 -1.373904 -1.479802 -0.886238 14 1 0 -2.691239 -1.399305 0.302092 15 1 0 -2.437987 0.620283 -1.491778 16 1 0 -2.751925 1.025133 0.208441 17 1 0 2.241633 -1.033074 -1.327036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0191315 1.4705762 1.4039623 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.6967243108 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146948468 A.U. after 10 cycles Convg = 0.8715D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002797005 RMS 0.000443576 Step number 25 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 5.34D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00076 0.00145 0.00784 0.01074 0.02564 Eigenvalues --- 0.03114 0.03864 0.04563 0.04987 0.05112 Eigenvalues --- 0.05406 0.05760 0.05908 0.06123 0.06295 Eigenvalues --- 0.06701 0.06897 0.07309 0.08291 0.09283 Eigenvalues --- 0.09911 0.11378 0.14410 0.16053 0.19720 Eigenvalues --- 0.22248 0.23466 0.25202 0.27588 0.28837 Eigenvalues --- 0.29537 0.33559 0.33921 0.34283 0.34410 Eigenvalues --- 0.34425 0.34451 0.34532 0.34655 0.36851 Eigenvalues --- 0.40903 0.43939 0.63001 0.99735 3.92628 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.475 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.59458 -0.50656 -0.17247 0.03262 0.01031 DIIS coeff's: 0.04151 Cosine: 0.934 > 0.620 Length: 1.092 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00421197 RMS(Int)= 0.00002357 Iteration 2 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78059 0.00122 0.00124 0.00058 0.00182 2.78241 R2 2.77515 0.00045 0.00083 0.00026 0.00109 2.77624 R3 1.91522 0.00034 0.00030 0.00008 0.00038 1.91560 R4 2.88596 -0.00003 -0.00009 -0.00025 -0.00033 2.88563 R5 2.93669 -0.00024 0.00031 0.00017 0.00048 2.93717 R6 2.07195 -0.00006 -0.00008 -0.00010 -0.00018 2.07177 R7 2.28997 -0.00019 -0.00018 0.00005 -0.00014 2.28984 R8 2.56984 -0.00280 0.00104 -0.00021 0.00083 2.57067 R9 2.90536 0.00035 0.00013 -0.00026 -0.00013 2.90523 R10 2.07090 0.00004 -0.00010 0.00002 -0.00008 2.07082 R11 2.06701 -0.00008 -0.00005 -0.00003 -0.00008 2.06694 R12 2.89709 -0.00058 -0.00013 -0.00017 -0.00030 2.89679 R13 2.06767 0.00007 -0.00006 0.00007 0.00001 2.06768 R14 2.06821 -0.00003 0.00003 0.00000 0.00003 2.06824 R15 2.07199 -0.00001 -0.00000 -0.00007 -0.00008 2.07191 R16 2.08692 0.00012 -0.00015 0.00000 -0.00014 2.08677 R17 1.83807 0.00254 -0.00069 0.00012 -0.00058 1.83749 A1 1.92266 -0.00035 -0.00121 -0.00044 -0.00163 1.92103 A2 1.95538 0.00010 -0.00215 -0.00019 -0.00237 1.95301 A3 1.97364 0.00011 -0.00194 -0.00003 -0.00200 1.97164 A4 1.92954 -0.00039 -0.00200 -0.00062 -0.00263 1.92691 A5 1.83662 0.00001 0.00053 -0.00009 0.00045 1.83708 A6 1.96767 0.00008 -0.00010 -0.00008 -0.00018 1.96749 A7 1.96266 0.00037 0.00114 0.00045 0.00159 1.96425 A8 1.82801 0.00011 0.00002 0.00032 0.00034 1.82835 A9 1.94258 -0.00018 0.00038 0.00001 0.00039 1.94296 A10 2.18151 0.00015 0.00040 0.00001 0.00040 2.18192 A11 1.96695 -0.00022 -0.00010 -0.00012 -0.00022 1.96673 A12 2.13457 0.00008 -0.00031 0.00013 -0.00017 2.13440 A13 1.81473 -0.00005 0.00003 -0.00002 0.00002 1.81475 A14 1.90301 -0.00004 0.00031 -0.00003 0.00028 1.90329 A15 1.96897 -0.00005 -0.00009 0.00012 0.00002 1.96900 A16 1.92618 -0.00002 0.00056 -0.00021 0.00034 1.92652 A17 1.97387 0.00009 -0.00068 0.00011 -0.00058 1.97329 A18 1.87652 0.00006 -0.00007 0.00002 -0.00005 1.87647 A19 1.78998 0.00031 0.00029 -0.00017 0.00013 1.79011 A20 1.92569 -0.00005 -0.00017 -0.00015 -0.00032 1.92537 A21 1.96780 -0.00014 -0.00006 0.00006 -0.00001 1.96779 A22 1.92296 -0.00017 -0.00038 0.00009 -0.00029 1.92267 A23 1.96294 -0.00005 0.00027 0.00011 0.00038 1.96332 A24 1.89325 0.00011 0.00004 0.00005 0.00009 1.89334 A25 1.80205 0.00007 0.00020 0.00001 0.00022 1.80227 A26 1.92735 -0.00010 -0.00042 -0.00049 -0.00092 1.92643 A27 1.97381 -0.00004 -0.00000 -0.00006 -0.00006 1.97375 A28 1.96305 0.00016 -0.00028 0.00030 0.00001 1.96306 A29 1.92134 -0.00010 0.00045 0.00012 0.00056 1.92190 A30 1.87761 0.00001 0.00005 0.00013 0.00018 1.87779 A31 1.84933 -0.00056 -0.00013 -0.00019 -0.00032 1.84901 D1 2.24860 0.00023 0.00343 0.00042 0.00384 2.25244 D2 0.12530 -0.00001 0.00284 0.00027 0.00310 0.12840 D3 -1.99509 0.00016 0.00208 0.00035 0.00243 -1.99266 D4 -1.82139 0.00017 -0.00174 -0.00011 -0.00185 -1.82323 D5 2.33850 -0.00006 -0.00233 -0.00026 -0.00259 2.33591 D6 0.21811 0.00011 -0.00309 -0.00017 -0.00326 0.21485 D7 -0.50040 -0.00000 -0.00207 -0.00072 -0.00279 -0.50319 D8 -2.60266 -0.00018 -0.00165 -0.00083 -0.00248 -2.60513 D9 1.57551 -0.00009 -0.00141 -0.00060 -0.00200 1.57351 D10 -2.70336 0.00006 0.00327 -0.00010 0.00317 -2.70019 D11 1.47758 -0.00012 0.00369 -0.00020 0.00348 1.48105 D12 -0.62744 -0.00003 0.00393 0.00002 0.00395 -0.62349 D13 2.07949 -0.00027 -0.01085 -0.00241 -0.01327 2.06622 D14 -1.08065 0.00010 -0.01096 -0.00152 -0.01248 -1.09313 D15 -2.15656 -0.00028 -0.01078 -0.00264 -0.01342 -2.16998 D16 0.96649 0.00010 -0.01089 -0.00175 -0.01263 0.95385 D17 -0.04460 -0.00023 -0.00967 -0.00217 -0.01184 -0.05644 D18 3.07845 0.00015 -0.00978 -0.00128 -0.01106 3.06739 D19 0.29969 -0.00013 -0.00256 0.00027 -0.00230 0.29739 D20 -1.75494 -0.00006 -0.00337 0.00054 -0.00284 -1.75777 D21 2.44474 -0.00008 -0.00343 0.00046 -0.00298 2.44176 D22 -1.80192 0.00013 -0.00110 0.00083 -0.00028 -1.80220 D23 2.42664 0.00020 -0.00191 0.00110 -0.00082 2.42583 D24 0.34313 0.00018 -0.00197 0.00101 -0.00096 0.34218 D25 2.43634 -0.00013 -0.00213 0.00012 -0.00201 2.43434 D26 0.38172 -0.00006 -0.00294 0.00039 -0.00254 0.37918 D27 -1.70179 -0.00008 -0.00300 0.00031 -0.00268 -1.70447 D28 3.13725 -0.00015 -0.00217 -0.00083 -0.00299 3.13425 D29 -0.02232 0.00022 -0.00226 0.00004 -0.00222 -0.02454 D30 -0.59117 -0.00008 0.00127 -0.00073 0.00054 -0.59063 D31 1.45697 -0.00013 0.00091 -0.00078 0.00013 1.45711 D32 -2.70642 -0.00013 0.00080 -0.00078 0.00001 -2.70641 D33 1.44736 -0.00016 0.00191 -0.00087 0.00104 1.44840 D34 -2.78769 -0.00021 0.00155 -0.00092 0.00063 -2.78706 D35 -0.66790 -0.00021 0.00144 -0.00093 0.00051 -0.66739 D36 -2.73301 -0.00003 0.00176 -0.00093 0.00083 -2.73218 D37 -0.68487 -0.00009 0.00140 -0.00098 0.00042 -0.68445 D38 1.43492 -0.00009 0.00128 -0.00098 0.00030 1.43522 D39 0.66683 0.00010 0.00067 0.00096 0.00164 0.66847 D40 2.74454 0.00011 0.00015 0.00053 0.00069 2.74523 D41 -1.44509 0.00015 0.00034 0.00097 0.00131 -1.44378 D42 -1.38326 0.00008 0.00088 0.00119 0.00207 -1.38118 D43 0.69445 0.00008 0.00036 0.00075 0.00112 0.69557 D44 2.78801 0.00013 0.00054 0.00120 0.00174 2.78975 D45 2.78541 0.00010 0.00091 0.00099 0.00191 2.78732 D46 -1.42007 0.00010 0.00040 0.00055 0.00095 -1.41911 D47 0.67349 0.00015 0.00058 0.00100 0.00157 0.67506 Item Value Threshold Converged? Maximum Force 0.002797 0.002500 NO RMS Force 0.000444 0.001667 YES Maximum Displacement 0.022381 0.010000 NO RMS Displacement 0.004214 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472387 0.000000 3 C 2.463205 1.527009 0.000000 4 O 3.416872 2.433807 1.211729 0.000000 5 C 2.405854 1.554282 2.562693 3.548881 0.000000 6 C 2.354028 2.435915 3.388978 4.557068 1.537384 7 C 1.469123 2.410529 3.568691 4.663868 2.395584 8 O 2.909696 2.405110 1.360341 2.253893 2.925868 9 H 1.013690 2.075779 3.046850 3.747955 3.192493 10 H 2.148782 1.096335 2.094408 2.503120 2.203865 11 H 2.987481 2.174514 3.391692 4.200659 1.095830 12 H 3.289770 2.220486 2.626754 3.496418 1.093775 13 H 2.755969 2.869327 3.349241 4.550972 2.174583 14 H 3.319250 3.392839 4.417389 5.557045 2.205122 15 H 2.117104 3.311152 4.224217 5.335294 3.363202 16 H 2.156400 2.957624 4.338569 5.338219 2.825335 17 H 3.769185 3.225767 1.876850 2.276616 3.812906 6 7 8 9 10 6 C 0.000000 7 C 1.532915 0.000000 8 O 3.267840 3.686432 0.000000 9 H 3.244622 2.085201 3.710446 0.000000 10 H 3.314715 3.135245 3.284248 2.284752 0.000000 11 H 2.176662 2.827082 3.968036 3.541639 2.342968 12 H 2.208456 3.361681 2.781782 4.125925 2.825668 13 H 1.094168 2.168684 2.790382 3.741623 3.903693 14 H 1.094467 2.197999 4.277536 4.104942 4.133313 15 H 2.199307 1.096410 4.081651 2.608049 4.100239 16 H 2.175693 1.104272 4.662724 2.375481 3.369935 17 H 4.222661 4.634994 0.972360 4.474642 3.963107 11 12 13 14 15 11 H 0.000000 12 H 1.765953 0.000000 13 H 3.061055 2.442941 0.000000 14 H 2.435392 2.732091 1.776020 0.000000 15 H 3.882849 4.218952 2.430783 2.712870 0.000000 16 H 2.829107 3.881603 3.061541 2.428145 1.775748 17 H 4.823379 3.519071 3.670461 5.207727 4.969799 16 17 16 H 0.000000 17 H 5.615885 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.689422 1.149624 -0.420275 2 6 0 0.127743 0.464786 0.595186 3 6 0 1.471000 0.044654 0.002812 4 8 0 2.552445 0.433217 0.387237 5 6 0 -0.726007 -0.749367 1.056420 6 6 0 -1.782661 -0.901969 -0.049811 7 6 0 -2.028956 0.549113 -0.478213 8 8 0 1.339412 -0.849933 -1.013517 9 1 0 -0.711528 2.152510 -0.274335 10 1 0 0.385924 1.114418 1.439741 11 1 0 -1.205602 -0.507197 2.011504 12 1 0 -0.130045 -1.654011 1.207399 13 1 0 -1.376310 -1.478358 -0.886385 14 1 0 -2.694409 -1.395401 0.301041 15 1 0 -2.436861 0.622991 -1.493235 16 1 0 -2.749205 1.030291 0.206714 17 1 0 2.242416 -1.042178 -1.318655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0180455 1.4720586 1.4021099 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.6645536634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146956496 A.U. after 10 cycles Convg = 0.5259D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003035824 RMS 0.000471824 Step number 26 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 3.39D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00076 0.00124 0.00701 0.01061 0.02552 Eigenvalues --- 0.03118 0.03861 0.04558 0.04976 0.05133 Eigenvalues --- 0.05388 0.05753 0.05951 0.06117 0.06295 Eigenvalues --- 0.06704 0.06905 0.07468 0.08228 0.09312 Eigenvalues --- 0.09845 0.11368 0.14167 0.16061 0.19505 Eigenvalues --- 0.22230 0.23330 0.25368 0.27511 0.28833 Eigenvalues --- 0.29590 0.32127 0.33877 0.34286 0.34359 Eigenvalues --- 0.34429 0.34446 0.34486 0.34657 0.36200 Eigenvalues --- 0.40557 0.43931 0.62307 0.99826 2.70420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.06936 -2.42196 -0.37830 0.47787 0.18193 DIIS coeff's: -0.05603 -0.47887 0.14466 -0.09537 0.01693 DIIS coeff's: 0.53977 Cosine: 0.002 > 0.000 Length:163.980 GDIIS step was calculated using 11 of the last 26 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.06949884 RMS(Int)= 0.00211099 Iteration 2 RMS(Cart)= 0.00240316 RMS(Int)= 0.00120113 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00120113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78241 0.00108 -0.00122 0.00008 -0.00007 2.78234 R2 2.77624 0.00032 -0.00091 -0.00020 -0.00148 2.77476 R3 1.91560 0.00026 0.00191 -0.00010 0.00181 1.91740 R4 2.88563 -0.00001 -0.00245 -0.00020 -0.00265 2.88297 R5 2.93717 -0.00045 0.00586 -0.00046 0.00649 2.94365 R6 2.07177 -0.00002 0.00170 -0.00001 0.00169 2.07347 R7 2.28984 -0.00018 0.00010 0.00010 0.00020 2.29004 R8 2.57067 -0.00304 -0.00069 -0.00037 -0.00106 2.56961 R9 2.90523 0.00037 0.00460 0.00004 0.00418 2.90942 R10 2.07082 0.00006 -0.00107 0.00003 -0.00104 2.06978 R11 2.06694 -0.00007 -0.00053 0.00003 -0.00050 2.06643 R12 2.89679 -0.00059 -0.00085 0.00003 -0.00212 2.89467 R13 2.06768 0.00007 -0.00004 -0.00003 -0.00007 2.06761 R14 2.06824 -0.00004 -0.00007 -0.00000 -0.00007 2.06817 R15 2.07191 0.00000 -0.00049 -0.00000 -0.00050 2.07142 R16 2.08677 0.00013 0.00081 0.00008 0.00089 2.08766 R17 1.83749 0.00283 0.00025 -0.00007 0.00018 1.83767 A1 1.92103 -0.00027 -0.01390 0.00006 -0.00823 1.91280 A2 1.95301 0.00010 -0.00323 0.00007 -0.00522 1.94779 A3 1.97164 0.00010 -0.00326 0.00029 -0.00479 1.96685 A4 1.92691 -0.00033 0.00603 -0.00124 0.00318 1.93009 A5 1.83708 0.00001 -0.00408 -0.00006 0.00033 1.83741 A6 1.96749 0.00004 0.00289 -0.00014 0.00165 1.96914 A7 1.96425 0.00034 0.00066 0.00099 -0.00016 1.96409 A8 1.82835 0.00012 0.00121 0.00038 0.00278 1.83113 A9 1.94296 -0.00018 -0.00683 0.00006 -0.00780 1.93516 A10 2.18192 0.00013 -0.00215 0.00010 -0.00204 2.17987 A11 1.96673 -0.00021 0.00148 -0.00001 0.00148 1.96821 A12 2.13440 0.00009 0.00061 -0.00009 0.00053 2.13493 A13 1.81475 -0.00004 0.00408 0.00019 0.00916 1.82391 A14 1.90329 -0.00005 0.00236 -0.00043 0.00077 1.90407 A15 1.96900 -0.00007 -0.00438 -0.00005 -0.00612 1.96288 A16 1.92652 -0.00002 0.00609 -0.00011 0.00482 1.93134 A17 1.97329 0.00011 -0.00735 0.00025 -0.00873 1.96456 A18 1.87647 0.00007 -0.00037 0.00012 0.00055 1.87702 A19 1.79011 0.00028 0.00436 -0.00008 0.00637 1.79648 A20 1.92537 -0.00006 -0.00055 -0.00010 -0.00100 1.92437 A21 1.96779 -0.00011 -0.00075 0.00001 -0.00159 1.96620 A22 1.92267 -0.00015 -0.00275 -0.00015 -0.00334 1.91933 A23 1.96332 -0.00007 0.00102 0.00008 0.00031 1.96363 A24 1.89334 0.00010 -0.00123 0.00022 -0.00065 1.89269 A25 1.80227 0.00002 -0.00585 -0.00002 -0.00379 1.79848 A26 1.92643 -0.00004 -0.00137 0.00023 -0.00200 1.92443 A27 1.97375 -0.00004 0.00211 -0.00035 0.00139 1.97513 A28 1.96306 0.00016 0.00305 -0.00003 0.00217 1.96524 A29 1.92190 -0.00010 0.00066 0.00012 0.00049 1.92239 A30 1.87779 -0.00000 0.00130 0.00003 0.00165 1.87944 A31 1.84901 -0.00050 -0.00208 0.00033 -0.00175 1.84727 D1 2.25244 0.00019 0.10978 0.00069 0.11055 2.36299 D2 0.12840 -0.00004 0.10822 0.00022 0.10878 0.23718 D3 -1.99266 0.00015 0.11760 0.00027 0.11719 -1.87547 D4 -1.82323 0.00019 0.09266 0.00117 0.09425 -1.72899 D5 2.33591 -0.00004 0.09110 0.00070 0.09248 2.42839 D6 0.21485 0.00015 0.10048 0.00074 0.10088 0.31573 D7 -0.50319 0.00003 -0.06895 -0.00010 -0.06952 -0.57271 D8 -2.60513 -0.00016 -0.06857 -0.00017 -0.06894 -2.67408 D9 1.57351 -0.00010 -0.07072 -0.00014 -0.07058 1.50293 D10 -2.70019 0.00003 -0.05157 -0.00045 -0.05275 -2.75293 D11 1.48105 -0.00016 -0.05118 -0.00052 -0.05217 1.42889 D12 -0.62349 -0.00010 -0.05334 -0.00049 -0.05380 -0.67729 D13 2.06622 -0.00030 0.03703 -0.00566 0.02961 2.09583 D14 -1.09313 0.00013 0.03506 -0.00565 0.02763 -1.06549 D15 -2.16998 -0.00029 0.03627 -0.00592 0.03203 -2.13795 D16 0.95385 0.00014 0.03430 -0.00591 0.03005 0.98391 D17 -0.05644 -0.00024 0.02918 -0.00505 0.02423 -0.03221 D18 3.06739 0.00018 0.02721 -0.00505 0.02225 3.08965 D19 0.29739 -0.00010 -0.10426 -0.00022 -0.10455 0.19283 D20 -1.75777 -0.00002 -0.11470 -0.00000 -0.11534 -1.87311 D21 2.44176 -0.00004 -0.11305 0.00017 -0.11269 2.32908 D22 -1.80220 0.00011 -0.10935 0.00077 -0.10856 -1.91076 D23 2.42583 0.00019 -0.11979 0.00099 -0.11934 2.30648 D24 0.34218 0.00018 -0.11814 0.00116 -0.11669 0.22549 D25 2.43434 -0.00014 -0.10697 -0.00040 -0.10677 2.32757 D26 0.37918 -0.00007 -0.11740 -0.00017 -0.11755 0.26163 D27 -1.70447 -0.00008 -0.11576 0.00000 -0.11491 -1.81937 D28 3.13425 -0.00016 0.00555 -0.00047 0.00506 3.13931 D29 -0.02454 0.00026 0.00355 -0.00046 0.00311 -0.02143 D30 -0.59063 -0.00008 0.06443 0.00019 0.06421 -0.52642 D31 1.45711 -0.00013 0.06334 -0.00008 0.06330 1.52041 D32 -2.70641 -0.00012 0.06086 0.00014 0.06066 -2.64575 D33 1.44840 -0.00017 0.07251 -0.00026 0.07245 1.52085 D34 -2.78706 -0.00022 0.07141 -0.00052 0.07154 -2.71551 D35 -0.66739 -0.00022 0.06894 -0.00031 0.06890 -0.59849 D36 -2.73218 -0.00002 0.07127 -0.00002 0.07062 -2.66156 D37 -0.68445 -0.00007 0.07018 -0.00028 0.06971 -0.61474 D38 1.43522 -0.00006 0.06770 -0.00007 0.06707 1.50229 D39 0.66847 0.00006 -0.00059 -0.00013 -0.00009 0.66838 D40 2.74523 0.00010 -0.00426 0.00012 -0.00368 2.74154 D41 -1.44378 0.00014 -0.00010 0.00022 0.00020 -1.44358 D42 -1.38118 0.00004 -0.00103 0.00010 -0.00082 -1.38201 D43 0.69557 0.00009 -0.00470 0.00035 -0.00442 0.69115 D44 2.78975 0.00013 -0.00054 0.00045 -0.00053 2.78921 D45 2.78732 0.00007 0.00178 -0.00013 0.00214 2.78946 D46 -1.41911 0.00011 -0.00189 0.00012 -0.00145 -1.42057 D47 0.67506 0.00015 0.00227 0.00023 0.00243 0.67749 Item Value Threshold Converged? Maximum Force 0.003036 0.002500 NO RMS Force 0.000472 0.001667 YES Maximum Displacement 0.215871 0.010000 NO RMS Displacement 0.069473 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472349 0.000000 3 C 2.464729 1.525604 0.000000 4 O 3.427835 2.431343 1.211835 0.000000 5 C 2.408902 1.557715 2.564260 3.538882 0.000000 6 C 2.348996 2.449077 3.463885 4.617478 1.539598 7 C 1.468340 2.402904 3.608628 4.690533 2.402547 8 O 2.898531 2.404633 1.359779 2.253813 2.942890 9 H 1.014646 2.072970 3.004914 3.711277 3.222265 10 H 2.150587 1.097231 2.095979 2.502435 2.201941 11 H 3.045007 2.177703 3.356764 4.132647 1.095281 12 H 3.255538 2.219011 2.604946 3.482966 1.093508 13 H 2.748682 2.915693 3.491027 4.692474 2.175781 14 H 3.315393 3.391472 4.481398 5.598633 2.205941 15 H 2.114791 3.318395 4.300688 5.407091 3.369239 16 H 2.157033 2.916997 4.330836 5.300740 2.832941 17 H 3.763703 3.224174 1.875248 2.274988 3.823386 6 7 8 9 10 6 C 0.000000 7 C 1.531792 0.000000 8 O 3.399744 3.772328 0.000000 9 H 3.248526 2.082072 3.650198 0.000000 10 H 3.289356 3.080532 3.286384 2.293149 0.000000 11 H 2.181698 2.876419 3.960445 3.647255 2.322645 12 H 2.204084 3.349914 2.737434 4.120840 2.860524 13 H 1.094133 2.165246 2.997151 3.732563 3.926958 14 H 1.094430 2.197196 4.420116 4.112587 4.077268 15 H 2.199642 1.096146 4.211152 2.583840 4.061571 16 H 2.175418 1.104741 4.717898 2.385420 3.255871 17 H 4.356708 4.724690 0.972456 4.410166 3.963638 11 12 13 14 15 11 H 0.000000 12 H 1.765649 0.000000 13 H 3.054844 2.417848 0.000000 14 H 2.423021 2.750979 1.775548 0.000000 15 H 3.926116 4.199648 2.427231 2.714113 0.000000 16 H 2.889076 3.887882 3.059530 2.428671 1.776987 17 H 4.796574 3.473076 3.889034 5.356154 5.115097 16 17 16 H 0.000000 17 H 5.668404 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.684893 1.144893 -0.375995 2 6 0 0.123533 0.397602 0.601663 3 6 0 1.487530 0.048074 0.014458 4 8 0 2.551536 0.401567 0.474326 5 6 0 -0.718126 -0.866083 0.949780 6 6 0 -1.849071 -0.875856 -0.094840 7 6 0 -2.053298 0.612722 -0.392861 8 8 0 1.398659 -0.739103 -1.090736 9 1 0 -0.655462 2.143627 -0.199442 10 1 0 0.345620 0.980360 1.504429 11 1 0 -1.126421 -0.757445 1.960291 12 1 0 -0.122401 -1.782897 0.931743 13 1 0 -1.523984 -1.397047 -1.000270 14 1 0 -2.759631 -1.358020 0.274181 15 1 0 -2.516280 0.786830 -1.371058 16 1 0 -2.706167 1.068042 0.373231 17 1 0 2.314011 -0.896156 -1.379067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0788320 1.4409447 1.3769779 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 393.6380636472 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146838539 A.U. after 13 cycles Convg = 0.3901D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003183015 RMS 0.000481821 Step number 27 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.70D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00055 0.00132 0.00669 0.01124 0.02579 Eigenvalues --- 0.03199 0.03855 0.04591 0.04948 0.05134 Eigenvalues --- 0.05393 0.05701 0.05930 0.06142 0.06257 Eigenvalues --- 0.06747 0.06928 0.07388 0.08177 0.09247 Eigenvalues --- 0.09925 0.11359 0.14164 0.16140 0.19490 Eigenvalues --- 0.22283 0.23738 0.25419 0.27340 0.29132 Eigenvalues --- 0.29674 0.32088 0.33892 0.34281 0.34354 Eigenvalues --- 0.34407 0.34444 0.34525 0.34662 0.36189 Eigenvalues --- 0.40723 0.43994 0.62563 0.99878 1.79875 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.153 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.03435477 RMS(Int)= 0.00044377 Iteration 2 RMS(Cart)= 0.00057720 RMS(Int)= 0.00009714 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009714 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78234 0.00068 0.00000 0.00158 0.00152 2.78385 R2 2.77476 -0.00018 0.00000 0.00167 0.00173 2.77649 R3 1.91740 0.00011 0.00000 -0.00056 -0.00056 1.91684 R4 2.88297 -0.00002 0.00000 0.00108 0.00108 2.88405 R5 2.94365 -0.00032 0.00000 -0.00255 -0.00265 2.94100 R6 2.07347 -0.00006 0.00000 -0.00102 -0.00102 2.07244 R7 2.29004 0.00011 0.00000 -0.00018 -0.00018 2.28986 R8 2.56961 -0.00318 0.00000 0.00120 0.00120 2.57082 R9 2.90942 0.00016 0.00000 -0.00275 -0.00274 2.90668 R10 2.06978 0.00004 0.00000 0.00048 0.00048 2.07026 R11 2.06643 -0.00018 0.00000 0.00024 0.00024 2.06667 R12 2.89467 -0.00045 0.00000 0.00077 0.00087 2.89554 R13 2.06761 0.00029 0.00000 0.00009 0.00009 2.06771 R14 2.06817 -0.00009 0.00000 0.00009 0.00009 2.06826 R15 2.07142 0.00004 0.00000 0.00017 0.00017 2.07159 R16 2.08766 0.00022 0.00000 -0.00052 -0.00052 2.08713 R17 1.83767 0.00269 0.00000 -0.00037 -0.00037 1.83731 A1 1.91280 -0.00004 0.00000 0.00279 0.00238 1.91519 A2 1.94779 0.00005 0.00000 0.00118 0.00133 1.94911 A3 1.96685 0.00009 0.00000 0.00127 0.00139 1.96824 A4 1.93009 -0.00028 0.00000 -0.00424 -0.00410 1.92599 A5 1.83741 0.00001 0.00000 0.00059 0.00023 1.83764 A6 1.96914 0.00012 0.00000 -0.00005 0.00005 1.96919 A7 1.96409 0.00019 0.00000 0.00086 0.00100 1.96509 A8 1.83113 0.00008 0.00000 -0.00116 -0.00125 1.82988 A9 1.93516 -0.00012 0.00000 0.00400 0.00408 1.93925 A10 2.17987 0.00048 0.00000 0.00158 0.00158 2.18146 A11 1.96821 -0.00085 0.00000 -0.00132 -0.00132 1.96689 A12 2.13493 0.00037 0.00000 -0.00026 -0.00026 2.13467 A13 1.82391 -0.00033 0.00000 -0.00414 -0.00458 1.81933 A14 1.90407 0.00019 0.00000 -0.00062 -0.00053 1.90354 A15 1.96288 0.00002 0.00000 0.00321 0.00337 1.96625 A16 1.93134 0.00015 0.00000 -0.00261 -0.00251 1.92884 A17 1.96456 0.00008 0.00000 0.00485 0.00500 1.96956 A18 1.87702 -0.00011 0.00000 -0.00089 -0.00096 1.87606 A19 1.79648 0.00037 0.00000 -0.00376 -0.00396 1.79253 A20 1.92437 0.00000 0.00000 0.00037 0.00041 1.92478 A21 1.96620 -0.00023 0.00000 0.00080 0.00088 1.96707 A22 1.91933 -0.00008 0.00000 0.00120 0.00123 1.92057 A23 1.96363 -0.00014 0.00000 0.00066 0.00074 1.96437 A24 1.89269 0.00008 0.00000 0.00061 0.00058 1.89327 A25 1.79848 -0.00025 0.00000 0.00095 0.00080 1.79928 A26 1.92443 -0.00006 0.00000 0.00017 0.00023 1.92466 A27 1.97513 0.00026 0.00000 -0.00026 -0.00023 1.97490 A28 1.96524 0.00015 0.00000 -0.00063 -0.00056 1.96467 A29 1.92239 -0.00000 0.00000 0.00037 0.00039 1.92278 A30 1.87944 -0.00009 0.00000 -0.00057 -0.00059 1.87885 A31 1.84727 -0.00036 0.00000 0.00118 0.00118 1.84844 D1 2.36299 0.00006 0.00000 -0.04913 -0.04913 2.31386 D2 0.23718 -0.00002 0.00000 -0.04818 -0.04820 0.18898 D3 -1.87547 0.00006 0.00000 -0.05344 -0.05339 -1.92886 D4 -1.72899 0.00019 0.00000 -0.04456 -0.04458 -1.77357 D5 2.42839 0.00011 0.00000 -0.04361 -0.04365 2.38474 D6 0.31573 0.00018 0.00000 -0.04887 -0.04884 0.26689 D7 -0.57271 -0.00010 0.00000 0.02686 0.02689 -0.54582 D8 -2.67408 -0.00011 0.00000 0.02697 0.02699 -2.64709 D9 1.50293 -0.00013 0.00000 0.02776 0.02774 1.53067 D10 -2.75293 -0.00021 0.00000 0.02227 0.02232 -2.73061 D11 1.42889 -0.00021 0.00000 0.02238 0.02242 1.45130 D12 -0.67729 -0.00023 0.00000 0.02317 0.02317 -0.65412 D13 2.09583 -0.00023 0.00000 -0.02365 -0.02351 2.07232 D14 -1.06549 0.00008 0.00000 -0.02371 -0.02357 -1.08906 D15 -2.13795 -0.00028 0.00000 -0.02517 -0.02530 -2.16325 D16 0.98391 0.00003 0.00000 -0.02523 -0.02536 0.95855 D17 -0.03221 -0.00027 0.00000 -0.02057 -0.02057 -0.05279 D18 3.08965 0.00004 0.00000 -0.02062 -0.02063 3.06901 D19 0.19283 0.00012 0.00000 0.05026 0.05026 0.24309 D20 -1.87311 0.00003 0.00000 0.05579 0.05585 -1.81726 D21 2.32908 0.00002 0.00000 0.05530 0.05528 2.38436 D22 -1.91076 0.00035 0.00000 0.05456 0.05456 -1.85620 D23 2.30648 0.00025 0.00000 0.06010 0.06014 2.36663 D24 0.22549 0.00024 0.00000 0.05961 0.05958 0.28507 D25 2.32757 0.00021 0.00000 0.05282 0.05278 2.38035 D26 0.26163 0.00011 0.00000 0.05836 0.05836 0.31999 D27 -1.81937 0.00010 0.00000 0.05787 0.05780 -1.76157 D28 3.13931 -0.00005 0.00000 -0.00414 -0.00414 3.13517 D29 -0.02143 0.00025 0.00000 -0.00417 -0.00417 -0.02561 D30 -0.52642 -0.00036 0.00000 -0.03491 -0.03487 -0.56128 D31 1.52041 -0.00025 0.00000 -0.03536 -0.03536 1.48504 D32 -2.64575 -0.00031 0.00000 -0.03376 -0.03373 -2.67948 D33 1.52085 -0.00024 0.00000 -0.03921 -0.03922 1.48162 D34 -2.71551 -0.00013 0.00000 -0.03966 -0.03972 -2.75524 D35 -0.59849 -0.00019 0.00000 -0.03806 -0.03808 -0.63657 D36 -2.66156 -0.00021 0.00000 -0.03888 -0.03882 -2.70038 D37 -0.61474 -0.00010 0.00000 -0.03933 -0.03932 -0.65405 D38 1.50229 -0.00016 0.00000 -0.03773 -0.03768 1.46461 D39 0.66838 0.00036 0.00000 0.00674 0.00669 0.67507 D40 2.74154 0.00021 0.00000 0.00721 0.00717 2.74871 D41 -1.44358 0.00020 0.00000 0.00632 0.00631 -1.43727 D42 -1.38201 0.00020 0.00000 0.00776 0.00776 -1.37425 D43 0.69115 0.00005 0.00000 0.00823 0.00824 0.69939 D44 2.78921 0.00003 0.00000 0.00734 0.00738 2.79659 D45 2.78946 0.00025 0.00000 0.00569 0.00565 2.79511 D46 -1.42057 0.00010 0.00000 0.00616 0.00613 -1.41443 D47 0.67749 0.00009 0.00000 0.00528 0.00528 0.68277 Item Value Threshold Converged? Maximum Force 0.003183 0.002500 NO RMS Force 0.000482 0.001667 YES Maximum Displacement 0.116403 0.010000 NO RMS Displacement 0.034353 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473151 0.000000 3 C 2.462348 1.526174 0.000000 4 O 3.417995 2.432770 1.211741 0.000000 5 C 2.408603 1.556312 2.564415 3.548139 0.000000 6 C 2.350819 2.442478 3.427301 4.589642 1.538147 7 C 1.469255 2.406326 3.589936 4.676790 2.397980 8 O 2.906445 2.404582 1.360417 2.254138 2.929803 9 H 1.014348 2.074350 3.022727 3.721511 3.209231 10 H 2.150907 1.096690 2.095120 2.503453 2.203249 11 H 3.018506 2.176267 3.375593 4.172022 1.095537 12 H 3.274222 2.220243 2.616913 3.495693 1.093636 13 H 2.747301 2.890490 3.418888 4.621923 2.174840 14 H 3.318277 3.393119 4.450701 5.581735 2.205306 15 H 2.115825 3.316092 4.266893 5.372967 3.366353 16 H 2.157465 2.933490 4.332897 5.315783 2.824968 17 H 3.766454 3.224782 1.876460 2.276419 3.815653 6 7 8 9 10 6 C 0.000000 7 C 1.532252 0.000000 8 O 3.332155 3.734424 0.000000 9 H 3.246646 2.083585 3.683327 0.000000 10 H 3.302328 3.106213 3.285009 2.289063 0.000000 11 H 2.178796 2.849059 3.960437 3.597834 2.332353 12 H 2.206408 3.356068 2.751753 4.125653 2.843604 13 H 1.094183 2.166584 2.889925 3.732667 3.914205 14 H 1.094478 2.198164 4.345723 4.111248 4.107179 15 H 2.199722 1.096237 4.157377 2.593900 4.080388 16 H 2.175897 1.104463 4.692897 2.381346 3.306631 17 H 4.288759 4.683806 0.972261 4.442419 3.963456 11 12 13 14 15 11 H 0.000000 12 H 1.765339 0.000000 13 H 3.058325 2.431577 0.000000 14 H 2.429583 2.740218 1.775996 0.000000 15 H 3.901977 4.211666 2.430636 2.712448 0.000000 16 H 2.852110 3.881609 3.061402 2.431511 1.776452 17 H 4.808334 3.491435 3.776560 5.279947 5.052040 16 17 16 H 0.000000 17 H 5.644033 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.685054 1.145667 -0.403793 2 6 0 0.125491 0.432109 0.598217 3 6 0 1.479536 0.046840 0.008864 4 8 0 2.552096 0.427105 0.425194 5 6 0 -0.723456 -0.806904 1.005943 6 6 0 -1.816770 -0.888073 -0.072932 7 6 0 -2.042117 0.583464 -0.435694 8 8 0 1.369731 -0.807638 -1.044011 9 1 0 -0.678792 2.147667 -0.246126 10 1 0 0.364933 1.051425 1.471053 11 1 0 -1.168493 -0.627371 1.990784 12 1 0 -0.127566 -1.721240 1.076267 13 1 0 -1.449054 -1.437171 -0.945005 14 1 0 -2.728396 -1.376397 0.285341 15 1 0 -2.481803 0.708567 -1.432068 16 1 0 -2.724812 1.055098 0.293227 17 1 0 2.278644 -0.980597 -1.342766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0495097 1.4574397 1.3878729 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.1326318443 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146938935 A.U. after 12 cycles Convg = 0.5939D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003315729 RMS 0.000493628 Step number 28 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00031 0.00100 0.00588 0.00915 0.02550 Eigenvalues --- 0.03184 0.03858 0.04539 0.04913 0.05150 Eigenvalues --- 0.05378 0.05712 0.05953 0.06094 0.06290 Eigenvalues --- 0.06714 0.07015 0.07554 0.08171 0.09283 Eigenvalues --- 0.09866 0.11343 0.14128 0.16030 0.19421 Eigenvalues --- 0.22315 0.23598 0.25338 0.27170 0.29208 Eigenvalues --- 0.29690 0.31389 0.33906 0.34284 0.34342 Eigenvalues --- 0.34406 0.34443 0.34510 0.34658 0.36145 Eigenvalues --- 0.40687 0.43925 0.62303 0.99521 1.45430 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.381 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.04868773 RMS(Int)= 0.00089742 Iteration 2 RMS(Cart)= 0.00116496 RMS(Int)= 0.00020346 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00020346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78385 0.00077 0.00000 0.00360 0.00345 2.78730 R2 2.77649 -0.00015 0.00000 0.00287 0.00297 2.77946 R3 1.91684 0.00012 0.00000 -0.00069 -0.00069 1.91615 R4 2.88405 -0.00001 0.00000 0.00145 0.00145 2.88550 R5 2.94100 -0.00056 0.00000 -0.00540 -0.00560 2.93540 R6 2.07244 0.00003 0.00000 -0.00119 -0.00119 2.07125 R7 2.28986 -0.00005 0.00000 -0.00048 -0.00048 2.28938 R8 2.57082 -0.00332 0.00000 0.00088 0.00088 2.57170 R9 2.90668 0.00035 0.00000 -0.00276 -0.00272 2.90396 R10 2.07026 0.00009 0.00000 0.00085 0.00085 2.07111 R11 2.06667 -0.00014 0.00000 0.00029 0.00029 2.06696 R12 2.89554 -0.00062 0.00000 0.00027 0.00049 2.89602 R13 2.06771 0.00018 0.00000 0.00013 0.00013 2.06784 R14 2.06826 -0.00008 0.00000 0.00009 0.00009 2.06835 R15 2.07159 0.00002 0.00000 0.00015 0.00015 2.07173 R16 2.08713 0.00022 0.00000 -0.00065 -0.00065 2.08648 R17 1.83731 0.00288 0.00000 0.00052 0.00052 1.83783 A1 1.91519 -0.00001 0.00000 0.00332 0.00240 1.91758 A2 1.94911 0.00004 0.00000 0.00171 0.00203 1.95114 A3 1.96824 0.00009 0.00000 0.00220 0.00247 1.97071 A4 1.92599 -0.00020 0.00000 -0.00666 -0.00638 1.91961 A5 1.83764 -0.00005 0.00000 -0.00004 -0.00078 1.83685 A6 1.96919 0.00004 0.00000 -0.00267 -0.00246 1.96673 A7 1.96509 0.00022 0.00000 0.00325 0.00352 1.96861 A8 1.82988 0.00013 0.00000 0.00082 0.00062 1.83049 A9 1.93925 -0.00014 0.00000 0.00521 0.00539 1.94464 A10 2.18146 0.00029 0.00000 0.00228 0.00227 2.18373 A11 1.96689 -0.00052 0.00000 -0.00159 -0.00160 1.96529 A12 2.13467 0.00024 0.00000 -0.00058 -0.00059 2.13408 A13 1.81933 -0.00018 0.00000 -0.00613 -0.00700 1.81233 A14 1.90354 0.00008 0.00000 -0.00070 -0.00052 1.90302 A15 1.96625 -0.00006 0.00000 0.00307 0.00339 1.96964 A16 1.92884 0.00006 0.00000 -0.00248 -0.00229 1.92655 A17 1.96956 0.00009 0.00000 0.00554 0.00584 1.97540 A18 1.87606 0.00002 0.00000 0.00039 0.00024 1.87630 A19 1.79253 0.00030 0.00000 -0.00486 -0.00523 1.78729 A20 1.92478 -0.00004 0.00000 -0.00003 0.00003 1.92481 A21 1.96707 -0.00012 0.00000 0.00207 0.00222 1.96930 A22 1.92057 -0.00010 0.00000 0.00147 0.00154 1.92210 A23 1.96437 -0.00013 0.00000 0.00030 0.00045 1.96482 A24 1.89327 0.00009 0.00000 0.00087 0.00080 1.89407 A25 1.79928 -0.00015 0.00000 0.00255 0.00223 1.80151 A26 1.92466 -0.00001 0.00000 0.00075 0.00089 1.92555 A27 1.97490 0.00012 0.00000 -0.00183 -0.00178 1.97312 A28 1.96467 0.00017 0.00000 -0.00024 -0.00012 1.96455 A29 1.92278 -0.00008 0.00000 -0.00069 -0.00063 1.92215 A30 1.87885 -0.00004 0.00000 -0.00050 -0.00054 1.87830 A31 1.84844 -0.00045 0.00000 0.00051 0.00051 1.84896 D1 2.31386 0.00001 0.00000 -0.07162 -0.07161 2.24225 D2 0.18898 -0.00011 0.00000 -0.07183 -0.07185 0.11713 D3 -1.92886 0.00007 0.00000 -0.07667 -0.07655 -2.00541 D4 -1.77357 0.00015 0.00000 -0.06503 -0.06509 -1.83866 D5 2.38474 0.00003 0.00000 -0.06524 -0.06534 2.31940 D6 0.26689 0.00021 0.00000 -0.07008 -0.07003 0.19686 D7 -0.54582 0.00001 0.00000 0.04363 0.04368 -0.50214 D8 -2.64709 -0.00010 0.00000 0.04210 0.04212 -2.60497 D9 1.53067 -0.00012 0.00000 0.04345 0.04339 1.57407 D10 -2.73061 -0.00010 0.00000 0.03723 0.03734 -2.69328 D11 1.45130 -0.00020 0.00000 0.03570 0.03578 1.48708 D12 -0.65412 -0.00022 0.00000 0.03705 0.03705 -0.61707 D13 2.07232 -0.00030 0.00000 -0.04626 -0.04596 2.02636 D14 -1.08906 0.00017 0.00000 -0.04052 -0.04022 -1.12928 D15 -2.16325 -0.00036 0.00000 -0.04865 -0.04894 -2.21219 D16 0.95855 0.00012 0.00000 -0.04291 -0.04319 0.91535 D17 -0.05279 -0.00032 0.00000 -0.03996 -0.03997 -0.09276 D18 3.06901 0.00016 0.00000 -0.03422 -0.03423 3.03479 D19 0.24309 0.00008 0.00000 0.07103 0.07103 0.31412 D20 -1.81726 0.00007 0.00000 0.07746 0.07757 -1.73969 D21 2.38436 0.00003 0.00000 0.07552 0.07548 2.45983 D22 -1.85620 0.00023 0.00000 0.07735 0.07734 -1.77886 D23 2.36663 0.00022 0.00000 0.08379 0.08389 2.45052 D24 0.28507 0.00019 0.00000 0.08184 0.08179 0.36686 D25 2.38035 0.00001 0.00000 0.07073 0.07062 2.45097 D26 0.31999 0.00001 0.00000 0.07717 0.07717 0.39715 D27 -1.76157 -0.00003 0.00000 0.07522 0.07507 -1.68650 D28 3.13517 -0.00013 0.00000 -0.00980 -0.00980 3.12537 D29 -0.02561 0.00033 0.00000 -0.00420 -0.00420 -0.02981 D30 -0.56128 -0.00024 0.00000 -0.04608 -0.04598 -0.60727 D31 1.48504 -0.00022 0.00000 -0.04697 -0.04697 1.43807 D32 -2.67948 -0.00022 0.00000 -0.04446 -0.04439 -2.72386 D33 1.48162 -0.00022 0.00000 -0.05145 -0.05147 1.43015 D34 -2.75524 -0.00019 0.00000 -0.05235 -0.05246 -2.80770 D35 -0.63657 -0.00019 0.00000 -0.04983 -0.04988 -0.68645 D36 -2.70038 -0.00010 0.00000 -0.04894 -0.04881 -2.74919 D37 -0.65405 -0.00007 0.00000 -0.04984 -0.04980 -0.70385 D38 1.46461 -0.00007 0.00000 -0.04732 -0.04721 1.41740 D39 0.67507 0.00015 0.00000 0.00399 0.00387 0.67894 D40 2.74871 0.00014 0.00000 0.00630 0.00622 2.75493 D41 -1.43727 0.00014 0.00000 0.00503 0.00501 -1.43226 D42 -1.37425 0.00009 0.00000 0.00594 0.00592 -1.36833 D43 0.69939 0.00007 0.00000 0.00825 0.00827 0.70766 D44 2.79659 0.00007 0.00000 0.00698 0.00706 2.80365 D45 2.79511 0.00013 0.00000 0.00359 0.00350 2.79862 D46 -1.41443 0.00011 0.00000 0.00590 0.00585 -1.40858 D47 0.68277 0.00012 0.00000 0.00463 0.00464 0.68741 Item Value Threshold Converged? Maximum Force 0.003316 0.002500 NO RMS Force 0.000494 0.001667 YES Maximum Displacement 0.155832 0.010000 NO RMS Displacement 0.048684 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474974 0.000000 3 C 2.458991 1.526943 0.000000 4 O 3.399124 2.434666 1.211486 0.000000 5 C 2.406917 1.553347 2.565578 3.565830 0.000000 6 C 2.354315 2.432342 3.374640 4.549101 1.536708 7 C 1.470826 2.411132 3.560371 4.650776 2.392033 8 O 2.921467 2.404344 1.360884 2.253972 2.909947 9 H 1.013983 2.077056 3.048498 3.731592 3.187493 10 H 2.150325 1.096058 2.095812 2.508060 2.204034 11 H 2.979573 2.173608 3.400652 4.229855 1.095985 12 H 3.296394 2.220112 2.636629 3.525276 1.093788 13 H 2.748819 2.855119 3.317452 4.521881 2.173645 14 H 3.322196 3.393596 4.405299 5.555896 2.205626 15 H 2.117892 3.311913 4.213812 5.313832 3.362319 16 H 2.157350 2.957544 4.332796 5.331157 2.815455 17 H 3.771831 3.225390 1.877411 2.276754 3.805775 6 7 8 9 10 6 C 0.000000 7 C 1.532510 0.000000 8 O 3.236616 3.679733 0.000000 9 H 3.243513 2.086338 3.733026 0.000000 10 H 3.317019 3.140467 3.283707 2.283264 0.000000 11 H 2.176205 2.813615 3.955909 3.523677 2.346463 12 H 2.209336 3.362453 2.768463 4.125945 2.819805 13 H 1.094254 2.167980 2.740972 3.735539 3.893347 14 H 1.094524 2.198744 4.239171 4.107196 4.143747 15 H 2.199928 1.096315 4.079468 2.610565 4.104037 16 H 2.175403 1.104120 4.654962 2.374282 3.377044 17 H 4.193499 4.622943 0.972539 4.488836 3.964141 11 12 13 14 15 11 H 0.000000 12 H 1.765979 0.000000 13 H 3.062879 2.448992 0.000000 14 H 2.441349 2.727684 1.776604 0.000000 15 H 3.870962 4.225083 2.434577 2.710821 0.000000 16 H 2.805779 3.872628 3.062648 2.432709 1.775883 17 H 4.822025 3.519522 3.621358 5.171796 4.957575 16 17 16 H 0.000000 17 H 5.605136 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.683530 1.149223 -0.436141 2 6 0 0.127910 0.475181 0.594772 3 6 0 1.467703 0.042330 0.003882 4 8 0 2.550376 0.460009 0.351818 5 6 0 -0.734542 -0.724827 1.073357 6 6 0 -1.771778 -0.901817 -0.046592 7 6 0 -2.021956 0.542177 -0.494790 8 8 0 1.330464 -0.898782 -0.969503 9 1 0 -0.711153 2.153173 -0.296563 10 1 0 0.388687 1.138107 1.427759 11 1 0 -1.229880 -0.456583 2.013501 12 1 0 -0.142940 -1.625961 1.258653 13 1 0 -1.345634 -1.483168 -0.869892 14 1 0 -2.684625 -1.399960 0.294797 15 1 0 -2.423379 0.602938 -1.513158 16 1 0 -2.747522 1.029228 0.180055 17 1 0 2.230414 -1.090419 -1.284459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0060984 1.4832856 1.4032669 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.8893076101 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.146989205 A.U. after 12 cycles Convg = 0.7658D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003142391 RMS 0.000462623 Step number 29 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.59D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00059 0.00091 0.00452 0.01090 0.02536 Eigenvalues --- 0.03086 0.03856 0.04535 0.04965 0.05149 Eigenvalues --- 0.05365 0.05737 0.05984 0.06097 0.06302 Eigenvalues --- 0.06674 0.07026 0.07472 0.08145 0.09323 Eigenvalues --- 0.09771 0.11341 0.13931 0.16069 0.19318 Eigenvalues --- 0.22258 0.23815 0.25276 0.26802 0.29169 Eigenvalues --- 0.29765 0.30469 0.33901 0.34281 0.34332 Eigenvalues --- 0.34420 0.34443 0.34501 0.34661 0.36061 Eigenvalues --- 0.40546 0.43913 0.62458 0.99209 1.19443 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.552 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.71286 0.28714 Cosine: 0.552 > 0.500 Length: 1.844 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.02953758 RMS(Int)= 0.00038895 Iteration 2 RMS(Cart)= 0.00049465 RMS(Int)= 0.00003974 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003974 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78730 0.00064 -0.00099 0.00690 0.00586 2.79315 R2 2.77946 -0.00010 -0.00085 0.00331 0.00244 2.78190 R3 1.91615 0.00007 0.00020 0.00143 0.00162 1.91777 R4 2.88550 0.00007 -0.00042 -0.00127 -0.00169 2.88382 R5 2.93540 -0.00046 0.00161 0.00113 0.00274 2.93814 R6 2.07125 0.00002 0.00034 -0.00025 0.00009 2.07134 R7 2.28938 -0.00008 0.00014 -0.00044 -0.00030 2.28907 R8 2.57170 -0.00314 -0.00025 0.00125 0.00100 2.57269 R9 2.90396 0.00047 0.00078 0.00001 0.00084 2.90479 R10 2.07111 0.00005 -0.00024 -0.00016 -0.00040 2.07071 R11 2.06696 -0.00007 -0.00008 -0.00032 -0.00040 2.06656 R12 2.89602 -0.00057 -0.00014 -0.00204 -0.00215 2.89387 R13 2.06784 -0.00007 -0.00004 0.00004 0.00000 2.06784 R14 2.06835 -0.00006 -0.00002 0.00007 0.00004 2.06839 R15 2.07173 0.00003 -0.00004 -0.00035 -0.00039 2.07134 R16 2.08648 0.00013 0.00019 -0.00007 0.00011 2.08660 R17 1.83783 0.00267 -0.00015 -0.00017 -0.00032 1.83751 A1 1.91758 0.00003 -0.00069 -0.00730 -0.00822 1.90936 A2 1.95114 0.00004 -0.00058 -0.00619 -0.00680 1.94434 A3 1.97071 -0.00005 -0.00071 -0.00492 -0.00566 1.96505 A4 1.91961 -0.00021 0.00183 -0.01014 -0.00829 1.91132 A5 1.83685 -0.00010 0.00022 0.00066 0.00079 1.83764 A6 1.96673 0.00001 0.00071 0.00007 0.00082 1.96756 A7 1.96861 0.00048 -0.00101 0.00754 0.00660 1.97521 A8 1.83049 -0.00005 -0.00018 0.00185 0.00165 1.83214 A9 1.94464 -0.00013 -0.00155 -0.00009 -0.00164 1.94300 A10 2.18373 -0.00022 -0.00065 0.00127 0.00062 2.18435 A11 1.96529 0.00026 0.00046 -0.00074 -0.00029 1.96500 A12 2.13408 -0.00003 0.00017 -0.00046 -0.00030 2.13378 A13 1.81233 0.00001 0.00201 0.00079 0.00279 1.81512 A14 1.90302 -0.00012 0.00015 -0.00067 -0.00053 1.90250 A15 1.96964 -0.00003 -0.00097 0.00021 -0.00075 1.96889 A16 1.92655 -0.00014 0.00066 0.00008 0.00073 1.92728 A17 1.97540 0.00012 -0.00168 -0.00009 -0.00174 1.97365 A18 1.87630 0.00014 -0.00007 -0.00033 -0.00040 1.87590 A19 1.78729 0.00017 0.00150 -0.00109 0.00036 1.78765 A20 1.92481 -0.00009 -0.00001 -0.00102 -0.00099 1.92382 A21 1.96930 -0.00000 -0.00064 0.00094 0.00029 1.96959 A22 1.92210 -0.00012 -0.00044 -0.00231 -0.00275 1.91935 A23 1.96482 -0.00003 -0.00013 0.00257 0.00248 1.96730 A24 1.89407 0.00007 -0.00023 0.00068 0.00045 1.89452 A25 1.80151 0.00004 -0.00064 -0.00256 -0.00333 1.79818 A26 1.92555 0.00008 -0.00026 -0.00237 -0.00261 1.92294 A27 1.97312 -0.00014 0.00051 0.00043 0.00101 1.97413 A28 1.96455 0.00014 0.00003 0.00239 0.00248 1.96703 A29 1.92215 -0.00013 0.00018 0.00091 0.00111 1.92326 A30 1.87830 0.00001 0.00016 0.00114 0.00128 1.87958 A31 1.84896 -0.00045 -0.00015 -0.00063 -0.00078 1.84818 D1 2.24225 0.00034 0.02056 0.03381 0.05432 2.29658 D2 0.11713 -0.00006 0.02063 0.02993 0.05049 0.16762 D3 -2.00541 0.00015 0.02198 0.02956 0.05150 -1.95390 D4 -1.83866 0.00032 0.01869 0.01726 0.03596 -1.80270 D5 2.31940 -0.00008 0.01876 0.01338 0.03213 2.35153 D6 0.19686 0.00013 0.02011 0.01301 0.03314 0.23000 D7 -0.50214 0.00010 -0.01254 -0.02860 -0.04108 -0.54322 D8 -2.60497 -0.00012 -0.01209 -0.02879 -0.04083 -2.64580 D9 1.57407 -0.00010 -0.01246 -0.02886 -0.04129 1.53277 D10 -2.69328 0.00007 -0.01072 -0.01109 -0.02180 -2.71508 D11 1.48708 -0.00016 -0.01027 -0.01128 -0.02155 1.46553 D12 -0.61707 -0.00013 -0.01064 -0.01136 -0.02202 -0.63909 D13 2.02636 -0.00035 0.01320 -0.05098 -0.03774 1.98863 D14 -1.12928 0.00019 0.01155 -0.04579 -0.03419 -1.16347 D15 -2.21219 -0.00031 0.01405 -0.05213 -0.03813 -2.25032 D16 0.91535 0.00022 0.01240 -0.04694 -0.03458 0.88077 D17 -0.09276 -0.00023 0.01148 -0.04674 -0.03527 -0.12803 D18 3.03479 0.00031 0.00983 -0.04155 -0.03172 3.00306 D19 0.31412 -0.00014 -0.02039 -0.01965 -0.04009 0.27403 D20 -1.73969 0.00008 -0.02227 -0.01986 -0.04213 -1.78183 D21 2.45983 0.00000 -0.02167 -0.01912 -0.04080 2.41903 D22 -1.77886 -0.00009 -0.02221 -0.01191 -0.03415 -1.81301 D23 2.45052 0.00013 -0.02409 -0.01211 -0.03620 2.41432 D24 0.36686 0.00005 -0.02349 -0.01138 -0.03487 0.33199 D25 2.45097 -0.00026 -0.02028 -0.01920 -0.03952 2.41145 D26 0.39715 -0.00004 -0.02216 -0.01940 -0.04157 0.35559 D27 -1.68650 -0.00012 -0.02156 -0.01867 -0.04024 -1.72674 D28 3.12537 -0.00018 0.00281 -0.01100 -0.00819 3.11719 D29 -0.02981 0.00034 0.00121 -0.00596 -0.00475 -0.03456 D30 -0.60727 0.00008 0.01320 0.00231 0.01555 -0.59172 D31 1.43807 -0.00001 0.01349 -0.00137 0.01214 1.45021 D32 -2.72386 0.00002 0.01275 -0.00058 0.01220 -2.71166 D33 1.43015 -0.00012 0.01478 0.00200 0.01678 1.44693 D34 -2.80770 -0.00021 0.01506 -0.00168 0.01338 -2.79432 D35 -0.68645 -0.00019 0.01432 -0.00089 0.01344 -0.67301 D36 -2.74919 0.00004 0.01401 0.00158 0.01560 -2.73359 D37 -0.70385 -0.00005 0.01430 -0.00210 0.01219 -0.69166 D38 1.41740 -0.00003 0.01356 -0.00131 0.01225 1.42965 D39 0.67894 -0.00016 -0.00111 0.01615 0.01509 0.69404 D40 2.75493 0.00002 -0.00178 0.01297 0.01120 2.76613 D41 -1.43226 0.00004 -0.00144 0.01665 0.01525 -1.41701 D42 -1.36833 -0.00010 -0.00170 0.01891 0.01724 -1.35109 D43 0.70766 0.00009 -0.00237 0.01573 0.01335 0.72101 D44 2.80365 0.00011 -0.00203 0.01941 0.01740 2.82105 D45 2.79862 -0.00008 -0.00101 0.01792 0.01694 2.81555 D46 -1.40858 0.00011 -0.00168 0.01474 0.01304 -1.39554 D47 0.68741 0.00013 -0.00133 0.01841 0.01709 0.70450 Item Value Threshold Converged? Maximum Force 0.003142 0.002500 NO RMS Force 0.000463 0.001667 YES Maximum Displacement 0.096948 0.010000 NO RMS Displacement 0.029608 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478074 0.000000 3 C 2.453606 1.526050 0.000000 4 O 3.380024 2.434097 1.211324 0.000000 5 C 2.411239 1.554794 2.571659 3.583578 0.000000 6 C 2.351307 2.436486 3.403356 4.577726 1.537151 7 C 1.472117 2.407740 3.575250 4.650764 2.391837 8 O 2.932272 2.403781 1.361410 2.254119 2.900883 9 H 1.014842 2.075899 3.024412 3.683342 3.199539 10 H 2.153669 1.096106 2.096345 2.511068 2.204175 11 H 3.003565 2.174334 3.394678 4.231874 1.095773 12 H 3.288604 2.220712 2.638688 3.556334 1.093574 13 H 2.734189 2.865107 3.363290 4.571446 2.173315 14 H 3.323458 3.395177 4.431586 5.584049 2.206240 15 H 2.116997 3.317572 4.247744 5.329945 3.364847 16 H 2.159236 2.934322 4.323636 5.301994 2.807681 17 H 3.772968 3.224192 1.877217 2.276182 3.803955 6 7 8 9 10 6 C 0.000000 7 C 1.531373 0.000000 8 O 3.279068 3.726902 0.000000 9 H 3.243583 2.084409 3.730378 0.000000 10 H 3.308061 3.116804 3.282787 2.283977 0.000000 11 H 2.176963 2.823075 3.938811 3.562417 2.338775 12 H 2.208347 3.358484 2.726867 4.127292 2.833773 13 H 1.094254 2.164982 2.804815 3.721422 3.896844 14 H 1.094546 2.199494 4.279669 4.113684 4.128273 15 H 2.200502 1.096106 4.158521 2.598360 4.088186 16 H 2.175257 1.104180 4.683412 2.377027 3.321754 17 H 4.239303 4.664938 0.972367 4.471269 3.963582 11 12 13 14 15 11 H 0.000000 12 H 1.765376 0.000000 13 H 3.061346 2.443461 0.000000 14 H 2.439067 2.731371 1.776908 0.000000 15 H 3.878859 4.223705 2.436834 2.708598 0.000000 16 H 2.808184 3.866152 3.062956 2.439727 1.776594 17 H 4.808128 3.494338 3.691527 5.219061 5.032913 16 17 16 H 0.000000 17 H 5.627942 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.672208 1.144940 -0.432560 2 6 0 0.125775 0.449218 0.598894 3 6 0 1.473926 0.041654 0.011347 4 8 0 2.547471 0.484372 0.356031 5 6 0 -0.741520 -0.763745 1.039238 6 6 0 -1.799501 -0.886262 -0.069139 7 6 0 -2.028692 0.574177 -0.468752 8 8 0 1.356404 -0.905824 -0.959175 9 1 0 -0.675513 2.148783 -0.283589 10 1 0 0.371315 1.093853 1.450719 11 1 0 -1.217771 -0.532342 1.998589 12 1 0 -0.155367 -1.676887 1.175261 13 1 0 -1.395415 -1.446882 -0.917556 14 1 0 -2.715323 -1.380363 0.270224 15 1 0 -2.455002 0.675959 -1.473415 16 1 0 -2.722011 1.059176 0.240684 17 1 0 2.259615 -1.074517 -1.277372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0256859 1.4779173 1.3882537 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.4793344044 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.147023409 A.U. after 11 cycles Convg = 0.4411D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003503055 RMS 0.000502646 Step number 30 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.53D-01 RLast= 2.09D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00079 0.00099 0.00411 0.01255 0.02563 Eigenvalues --- 0.03186 0.03859 0.04559 0.04953 0.05146 Eigenvalues --- 0.05351 0.05718 0.05975 0.06139 0.06378 Eigenvalues --- 0.06682 0.07066 0.07580 0.08108 0.09310 Eigenvalues --- 0.09718 0.11319 0.13817 0.16101 0.19262 Eigenvalues --- 0.22283 0.23659 0.25871 0.26523 0.29164 Eigenvalues --- 0.29781 0.30573 0.33909 0.34280 0.34328 Eigenvalues --- 0.34418 0.34444 0.34509 0.34665 0.36198 Eigenvalues --- 0.40528 0.43920 0.62952 0.99643 1.17317 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.33448 -0.29975 -0.52611 0.10590 0.38549 Cosine: 0.955 > 0.670 Length: 1.101 GDIIS step was calculated using 5 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00773834 RMS(Int)= 0.00007651 Iteration 2 RMS(Cart)= 0.00007956 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79315 0.00004 0.00136 0.00032 0.00168 2.79484 R2 2.78190 -0.00075 0.00064 -0.00077 -0.00012 2.78178 R3 1.91777 -0.00018 0.00010 -0.00005 0.00005 1.91782 R4 2.88382 0.00006 -0.00002 -0.00038 -0.00040 2.88341 R5 2.93814 -0.00088 -0.00048 -0.00098 -0.00146 2.93667 R6 2.07134 0.00016 -0.00016 0.00026 0.00010 2.07144 R7 2.28907 0.00010 -0.00011 0.00011 0.00000 2.28908 R8 2.57269 -0.00350 0.00018 -0.00146 -0.00128 2.57141 R9 2.90479 0.00037 -0.00008 0.00020 0.00011 2.90490 R10 2.07071 0.00011 0.00006 0.00005 0.00011 2.07082 R11 2.06656 -0.00011 -0.00005 -0.00014 -0.00018 2.06637 R12 2.89387 -0.00050 -0.00031 -0.00021 -0.00052 2.89336 R13 2.06784 0.00006 -0.00002 0.00019 0.00018 2.06802 R14 2.06839 -0.00010 -0.00000 -0.00007 -0.00007 2.06832 R15 2.07134 0.00006 -0.00002 -0.00003 -0.00005 2.07129 R16 2.08660 0.00021 -0.00007 0.00028 0.00021 2.08681 R17 1.83751 0.00280 0.00002 0.00093 0.00095 1.83845 A1 1.90936 0.00037 -0.00067 -0.00003 -0.00068 1.90869 A2 1.94434 -0.00001 -0.00084 0.00209 0.00126 1.94560 A3 1.96505 -0.00003 -0.00065 0.00260 0.00196 1.96701 A4 1.91132 0.00002 -0.00221 -0.00184 -0.00404 1.90728 A5 1.83764 -0.00014 -0.00000 -0.00053 -0.00052 1.83712 A6 1.96756 -0.00007 -0.00047 -0.00023 -0.00071 1.96685 A7 1.97521 0.00022 0.00190 0.00175 0.00364 1.97885 A8 1.83214 0.00004 0.00012 0.00153 0.00163 1.83377 A9 1.94300 -0.00007 0.00064 -0.00070 -0.00007 1.94294 A10 2.18435 -0.00025 0.00030 -0.00039 -0.00010 2.18424 A11 1.96500 0.00003 -0.00007 -0.00005 -0.00012 1.96488 A12 2.13378 0.00022 -0.00020 0.00047 0.00027 2.13405 A13 1.81512 -0.00007 -0.00059 0.00057 -0.00004 1.81508 A14 1.90250 -0.00003 -0.00023 -0.00026 -0.00049 1.90201 A15 1.96889 -0.00008 0.00057 -0.00103 -0.00045 1.96844 A16 1.92728 -0.00007 -0.00046 -0.00019 -0.00064 1.92663 A17 1.97365 0.00009 0.00053 0.00010 0.00063 1.97428 A18 1.87590 0.00014 0.00013 0.00076 0.00089 1.87680 A19 1.78765 0.00010 -0.00057 -0.00011 -0.00068 1.78697 A20 1.92382 -0.00009 -0.00015 -0.00031 -0.00047 1.92335 A21 1.96959 0.00005 0.00036 0.00020 0.00056 1.97015 A22 1.91935 -0.00004 -0.00018 -0.00001 -0.00020 1.91916 A23 1.96730 -0.00007 0.00036 0.00017 0.00053 1.96782 A24 1.89452 0.00005 0.00014 0.00005 0.00019 1.89471 A25 1.79818 -0.00017 0.00003 -0.00108 -0.00102 1.79716 A26 1.92294 0.00020 -0.00018 0.00049 0.00030 1.92324 A27 1.97413 -0.00005 -0.00014 -0.00020 -0.00036 1.97377 A28 1.96703 0.00013 0.00026 0.00111 0.00137 1.96840 A29 1.92326 -0.00009 -0.00003 -0.00055 -0.00059 1.92267 A30 1.87958 -0.00003 0.00006 0.00022 0.00028 1.87986 A31 1.84818 -0.00032 -0.00015 0.00000 -0.00014 1.84803 D1 2.29658 0.00001 -0.00279 0.00649 0.00371 2.30028 D2 0.16762 -0.00018 -0.00386 0.00572 0.00187 0.16949 D3 -1.95390 0.00004 -0.00437 0.00706 0.00271 -1.95120 D4 -1.80270 0.00025 -0.00466 0.01129 0.00663 -1.79607 D5 2.35153 0.00005 -0.00572 0.01052 0.00479 2.35632 D6 0.23000 0.00027 -0.00624 0.01186 0.00563 0.23563 D7 -0.54322 0.00016 0.00136 -0.00474 -0.00339 -0.54661 D8 -2.64580 0.00001 0.00112 -0.00567 -0.00456 -2.65036 D9 1.53277 -0.00007 0.00127 -0.00616 -0.00490 1.52788 D10 -2.71508 -0.00008 0.00337 -0.00928 -0.00592 -2.72100 D11 1.46553 -0.00024 0.00313 -0.01021 -0.00709 1.45844 D12 -0.63909 -0.00031 0.00328 -0.01070 -0.00742 -0.64651 D13 1.98863 -0.00034 -0.01408 -0.01253 -0.02661 1.96202 D14 -1.16347 0.00026 -0.01191 -0.00899 -0.02089 -1.18436 D15 -2.25032 -0.00037 -0.01437 -0.01333 -0.02770 -2.27802 D16 0.88077 0.00023 -0.01219 -0.00979 -0.02199 0.85878 D17 -0.12803 -0.00029 -0.01241 -0.01216 -0.02458 -0.15260 D18 3.00306 0.00031 -0.01024 -0.00863 -0.01886 2.98420 D19 0.27403 0.00008 0.00466 -0.00428 0.00040 0.27443 D20 -1.78183 0.00021 0.00562 -0.00424 0.00139 -1.78044 D21 2.41903 0.00010 0.00525 -0.00437 0.00088 2.41991 D22 -1.81301 0.00002 0.00630 -0.00266 0.00365 -1.80936 D23 2.41432 0.00015 0.00726 -0.00262 0.00464 2.41896 D24 0.33199 0.00004 0.00688 -0.00275 0.00413 0.33613 D25 2.41145 -0.00014 0.00446 -0.00530 -0.00083 2.41061 D26 0.35559 -0.00001 0.00541 -0.00526 0.00016 0.35575 D27 -1.72674 -0.00012 0.00504 -0.00539 -0.00035 -1.72709 D28 3.11719 -0.00016 -0.00299 -0.00191 -0.00490 3.11229 D29 -0.03456 0.00042 -0.00088 0.00151 0.00062 -0.03394 D30 -0.59172 -0.00003 -0.00401 0.00142 -0.00260 -0.59432 D31 1.45021 -0.00007 -0.00459 0.00121 -0.00339 1.44682 D32 -2.71166 -0.00004 -0.00427 0.00118 -0.00310 -2.71476 D33 1.44693 -0.00013 -0.00483 0.00134 -0.00350 1.44344 D34 -2.79432 -0.00017 -0.00541 0.00113 -0.00428 -2.79860 D35 -0.67301 -0.00014 -0.00508 0.00110 -0.00399 -0.67700 D36 -2.73359 0.00007 -0.00463 0.00225 -0.00238 -2.73597 D37 -0.69166 0.00003 -0.00521 0.00204 -0.00316 -0.69483 D38 1.42965 0.00006 -0.00488 0.00201 -0.00287 1.42678 D39 0.69404 -0.00019 0.00193 0.00161 0.00353 0.69756 D40 2.76613 0.00001 0.00186 0.00209 0.00394 2.77007 D41 -1.41701 0.00000 0.00210 0.00272 0.00481 -1.41220 D42 -1.35109 -0.00012 0.00248 0.00204 0.00451 -1.34658 D43 0.72101 0.00008 0.00241 0.00251 0.00492 0.72593 D44 2.82105 0.00007 0.00265 0.00315 0.00579 2.82684 D45 2.81555 -0.00010 0.00218 0.00187 0.00405 2.81960 D46 -1.39554 0.00010 0.00211 0.00235 0.00446 -1.39108 D47 0.70450 0.00009 0.00235 0.00298 0.00533 0.70983 Item Value Threshold Converged? Maximum Force 0.003503 0.002500 NO RMS Force 0.000503 0.001667 YES Maximum Displacement 0.047640 0.010000 NO RMS Displacement 0.007739 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478965 0.000000 3 C 2.450648 1.525837 0.000000 4 O 3.366991 2.433839 1.211327 0.000000 5 C 2.410830 1.554021 2.573913 3.593937 0.000000 6 C 2.350088 2.435880 3.403100 4.579421 1.537208 7 C 1.472055 2.407840 3.574076 4.643426 2.391017 8 O 2.939353 2.402951 1.360733 2.253684 2.893696 9 H 1.014867 2.077558 3.019373 3.663728 3.201181 10 H 2.154007 1.096160 2.097454 2.513908 2.203484 11 H 3.002222 2.173335 3.397381 4.244740 1.095831 12 H 3.288347 2.219629 2.642655 3.574428 1.093476 13 H 2.730407 2.862496 3.360357 4.569586 2.173093 14 H 3.323187 3.395285 4.431858 5.588626 2.206656 15 H 2.117137 3.318935 4.248088 5.320540 3.365328 16 H 2.159023 2.931745 4.320451 5.293482 2.803797 17 H 3.774914 3.223785 1.876890 2.275746 3.801797 6 7 8 9 10 6 C 0.000000 7 C 1.531099 0.000000 8 O 3.276276 3.732660 0.000000 9 H 3.244302 2.085670 3.736772 0.000000 10 H 3.307291 3.115411 3.281766 2.285929 0.000000 11 H 2.176590 2.819936 3.931549 3.564114 2.337518 12 H 2.208763 3.358332 2.714625 4.128328 2.832868 13 H 1.094348 2.164668 2.800577 3.718267 3.894470 14 H 1.094510 2.199593 4.274302 4.116417 4.128656 15 H 2.201198 1.096077 4.170696 2.597260 4.087403 16 H 2.174672 1.104293 4.685966 2.380214 3.316855 17 H 4.237797 4.667543 0.972868 4.471333 3.963754 11 12 13 14 15 11 H 0.000000 12 H 1.765922 0.000000 13 H 3.061437 2.444505 0.000000 14 H 2.440098 2.731168 1.777076 0.000000 15 H 3.876126 4.225684 2.439067 2.708096 0.000000 16 H 2.800815 3.862620 3.063152 2.440911 1.776845 17 H 4.806161 3.490921 3.687990 5.215956 5.040082 16 17 16 H 0.000000 17 H 5.628392 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.667382 1.144974 -0.432123 2 6 0 0.125584 0.445379 0.601854 3 6 0 1.473673 0.039196 0.013765 4 8 0 2.544979 0.499075 0.342591 5 6 0 -0.746960 -0.764566 1.037376 6 6 0 -1.801040 -0.882440 -0.075293 7 6 0 -2.025936 0.579487 -0.470837 8 8 0 1.358404 -0.923010 -0.941466 9 1 0 -0.665173 2.149228 -0.285755 10 1 0 0.369201 1.088789 1.455226 11 1 0 -1.226763 -0.531673 1.994661 12 1 0 -0.163910 -1.679324 1.175074 13 1 0 -1.393862 -1.440653 -0.923940 14 1 0 -2.718833 -1.376545 0.258575 15 1 0 -2.451938 0.686745 -1.475030 16 1 0 -2.717256 1.064301 0.240848 17 1 0 2.261211 -1.086539 -1.264993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0245624 1.4817349 1.3862623 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.5376662003 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.147052222 A.U. after 10 cycles Convg = 0.8260D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002983042 RMS 0.000429869 Step number 31 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 6.40D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00072 0.00092 0.00416 0.01210 0.02560 Eigenvalues --- 0.03159 0.03859 0.04559 0.04866 0.05135 Eigenvalues --- 0.05348 0.05677 0.05765 0.06084 0.06265 Eigenvalues --- 0.06667 0.07067 0.07231 0.08148 0.09278 Eigenvalues --- 0.09635 0.11322 0.13639 0.16098 0.19646 Eigenvalues --- 0.22299 0.22512 0.24847 0.27140 0.28865 Eigenvalues --- 0.29466 0.32416 0.33893 0.34273 0.34287 Eigenvalues --- 0.34421 0.34439 0.34512 0.34677 0.35287 Eigenvalues --- 0.40969 0.43950 0.48004 0.66934 1.00569 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.340 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 5.12624 -4.48458 -0.13949 0.49782 Cosine: 0.941 > 0.710 Length: 1.245 GDIIS step was calculated using 4 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.02952852 RMS(Int)= 0.00069276 Iteration 2 RMS(Cart)= 0.00073892 RMS(Int)= 0.00003971 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79484 -0.00022 0.00313 -0.00273 0.00036 2.79520 R2 2.78178 -0.00081 -0.00284 -0.00256 -0.00542 2.77636 R3 1.91782 -0.00023 -0.00004 -0.00054 -0.00058 1.91724 R4 2.88341 0.00017 -0.00178 0.00107 -0.00072 2.88270 R5 2.93667 -0.00063 -0.00422 0.00200 -0.00222 2.93445 R6 2.07144 0.00014 0.00098 0.00008 0.00106 2.07250 R7 2.28908 0.00014 0.00037 0.00036 0.00073 2.28981 R8 2.57141 -0.00298 -0.00608 -0.00151 -0.00760 2.56382 R9 2.90490 0.00034 0.00150 0.00061 0.00216 2.90706 R10 2.07082 0.00008 0.00018 -0.00009 0.00008 2.07090 R11 2.06637 -0.00009 -0.00076 -0.00004 -0.00080 2.06557 R12 2.89336 -0.00041 -0.00161 -0.00027 -0.00186 2.89150 R13 2.06802 0.00001 0.00066 -0.00030 0.00036 2.06838 R14 2.06832 -0.00008 -0.00034 0.00004 -0.00030 2.06803 R15 2.07129 0.00006 -0.00015 0.00008 -0.00008 2.07121 R16 2.08681 0.00019 0.00117 0.00045 0.00162 2.08843 R17 1.83845 0.00235 0.00376 0.00062 0.00438 1.84284 A1 1.90869 0.00043 -0.00104 0.00116 -0.00013 1.90856 A2 1.94560 -0.00005 0.00662 0.00039 0.00702 1.95261 A3 1.96701 -0.00008 0.00889 0.00038 0.00930 1.97631 A4 1.90728 0.00004 -0.01051 0.00002 -0.01040 1.89688 A5 1.83712 -0.00016 -0.00206 -0.00155 -0.00370 1.83342 A6 1.96685 -0.00005 -0.00199 0.00161 -0.00036 1.96649 A7 1.97885 0.00023 0.01089 0.00177 0.01268 1.99153 A8 1.83377 -0.00003 0.00582 -0.00218 0.00362 1.83739 A9 1.94294 -0.00003 -0.00237 0.00049 -0.00189 1.94105 A10 2.18424 -0.00030 -0.00179 -0.00107 -0.00293 2.18131 A11 1.96488 0.00014 0.00038 0.00126 0.00157 1.96645 A12 2.13405 0.00016 0.00151 -0.00018 0.00126 2.13531 A13 1.81508 -0.00008 0.00232 -0.00017 0.00211 1.81718 A14 1.90201 -0.00002 -0.00157 -0.00045 -0.00203 1.89998 A15 1.96844 -0.00002 -0.00329 0.00260 -0.00066 1.96778 A16 1.92663 -0.00006 -0.00178 -0.00132 -0.00307 1.92357 A17 1.97428 0.00006 0.00032 0.00021 0.00052 1.97480 A18 1.87680 0.00011 0.00371 -0.00090 0.00280 1.87959 A19 1.78697 0.00003 -0.00032 -0.00140 -0.00171 1.78527 A20 1.92335 -0.00006 -0.00160 0.00122 -0.00039 1.92296 A21 1.97015 0.00007 0.00110 -0.00020 0.00089 1.97104 A22 1.91916 -0.00003 -0.00059 -0.00092 -0.00154 1.91762 A23 1.96782 -0.00004 0.00106 0.00082 0.00189 1.96971 A24 1.89471 0.00003 0.00023 0.00042 0.00065 1.89535 A25 1.79716 -0.00014 -0.00413 -0.00140 -0.00564 1.79153 A26 1.92324 0.00020 0.00174 0.00007 0.00185 1.92509 A27 1.97377 -0.00003 -0.00094 0.00297 0.00204 1.97582 A28 1.96840 0.00007 0.00481 -0.00075 0.00409 1.97249 A29 1.92267 -0.00007 -0.00251 -0.00025 -0.00273 1.91994 A30 1.87986 -0.00003 0.00098 -0.00059 0.00037 1.88024 A31 1.84803 -0.00024 -0.00057 0.00023 -0.00034 1.84769 D1 2.30028 0.00007 0.03148 0.00767 0.03916 2.33944 D2 0.16949 -0.00014 0.02541 0.00646 0.03184 0.20134 D3 -1.95120 0.00002 0.03082 0.00594 0.03679 -1.91440 D4 -1.79607 0.00024 0.04687 0.00928 0.05615 -1.73993 D5 2.35632 0.00004 0.04080 0.00807 0.04883 2.40515 D6 0.23563 0.00020 0.04621 0.00756 0.05378 0.28941 D7 -0.54661 0.00012 -0.02101 -0.00716 -0.02816 -0.57477 D8 -2.65036 0.00001 -0.02516 -0.00553 -0.03067 -2.68103 D9 1.52788 -0.00007 -0.02701 -0.00684 -0.03387 1.49401 D10 -2.72100 -0.00008 -0.03518 -0.00881 -0.04399 -2.76498 D11 1.45844 -0.00018 -0.03933 -0.00717 -0.04649 1.41195 D12 -0.64651 -0.00026 -0.04118 -0.00849 -0.04969 -0.69620 D13 1.96202 -0.00028 -0.07338 -0.00164 -0.07496 1.88706 D14 -1.18436 0.00022 -0.05394 -0.00022 -0.05413 -1.23850 D15 -2.27802 -0.00031 -0.07628 -0.00248 -0.07881 -2.35683 D16 0.85878 0.00019 -0.05684 -0.00107 -0.05798 0.80080 D17 -0.15260 -0.00023 -0.06887 -0.00230 -0.07114 -0.22374 D18 2.98420 0.00027 -0.04943 -0.00089 -0.05030 2.93389 D19 0.27443 0.00007 -0.01936 -0.00323 -0.02255 0.25187 D20 -1.78044 0.00019 -0.01779 -0.00140 -0.01917 -1.79961 D21 2.41991 0.00008 -0.01931 -0.00161 -0.02090 2.39902 D22 -1.80936 -0.00001 -0.01122 -0.00323 -0.01443 -1.82379 D23 2.41896 0.00011 -0.00965 -0.00140 -0.01105 2.40792 D24 0.33613 0.00000 -0.01117 -0.00160 -0.01277 0.32336 D25 2.41061 -0.00011 -0.02444 -0.00198 -0.02640 2.38421 D26 0.35575 0.00001 -0.02287 -0.00015 -0.02302 0.33273 D27 -1.72709 -0.00010 -0.02439 -0.00035 -0.02474 -1.75183 D28 3.11229 -0.00013 -0.01241 0.00042 -0.01202 3.10026 D29 -0.03394 0.00035 0.00636 0.00178 0.00817 -0.02577 D30 -0.59432 0.00001 0.00658 -0.00046 0.00616 -0.58815 D31 1.44682 -0.00004 0.00505 -0.00173 0.00334 1.45016 D32 -2.71476 -0.00000 0.00494 -0.00045 0.00451 -2.71025 D33 1.44344 -0.00009 0.00519 -0.00170 0.00352 1.44695 D34 -2.79860 -0.00014 0.00366 -0.00296 0.00069 -2.79791 D35 -0.67700 -0.00010 0.00355 -0.00169 0.00186 -0.67514 D36 -2.73597 0.00005 0.00889 -0.00366 0.00527 -2.73070 D37 -0.69483 0.00001 0.00736 -0.00493 0.00244 -0.69238 D38 1.42678 0.00004 0.00726 -0.00365 0.00361 1.43038 D39 0.69756 -0.00019 0.00722 0.00408 0.01130 0.70886 D40 2.77007 -0.00000 0.00917 0.00295 0.01209 2.78217 D41 -1.41220 -0.00004 0.01189 0.00151 0.01340 -1.39881 D42 -1.34658 -0.00012 0.00947 0.00381 0.01329 -1.33329 D43 0.72593 0.00007 0.01142 0.00268 0.01408 0.74001 D44 2.82684 0.00003 0.01414 0.00124 0.01538 2.84222 D45 2.81960 -0.00011 0.00888 0.00338 0.01227 2.83187 D46 -1.39108 0.00008 0.01083 0.00224 0.01306 -1.37801 D47 0.70983 0.00004 0.01355 0.00081 0.01437 0.72420 Item Value Threshold Converged? Maximum Force 0.002983 0.002500 NO RMS Force 0.000430 0.001667 YES Maximum Displacement 0.126977 0.010000 NO RMS Displacement 0.029576 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479155 0.000000 3 C 2.441416 1.525457 0.000000 4 O 3.327425 2.432002 1.211714 0.000000 5 C 2.406625 1.552844 2.583277 3.624017 0.000000 6 C 2.341820 2.437849 3.422363 4.599221 1.538349 7 C 1.469185 2.405548 3.580512 4.625028 2.389499 8 O 2.957616 2.400620 1.356713 2.251214 2.881318 9 H 1.014560 2.082202 2.989258 3.586380 3.215016 10 H 2.154357 1.096721 2.100311 2.520304 2.201500 11 H 3.006179 2.170832 3.400132 4.270464 1.095875 12 H 3.278016 2.217794 2.654328 3.629646 1.093053 13 H 2.713977 2.866410 3.387845 4.598492 2.173961 14 H 3.318082 3.396051 4.450542 5.613308 2.208175 15 H 2.115919 3.323894 4.267605 5.306083 3.367765 16 H 2.158570 2.914960 4.310568 5.257580 2.793077 17 H 3.780665 3.223247 1.874837 2.273326 3.802886 6 7 8 9 10 6 C 0.000000 7 C 1.530114 0.000000 8 O 3.306135 3.773823 0.000000 9 H 3.247510 2.088989 3.735214 0.000000 10 H 3.300437 3.097867 3.277416 2.298309 0.000000 11 H 2.175400 2.818211 3.912672 3.596885 2.329107 12 H 2.209817 3.355805 2.676792 4.132497 2.839092 13 H 1.094538 2.162826 2.845888 3.702884 3.894305 14 H 1.094353 2.199925 4.299837 4.127988 4.118359 15 H 2.203164 1.096036 4.241471 2.585281 4.075131 16 H 2.172451 1.105148 4.710285 2.400046 3.276398 17 H 4.271853 4.700907 0.975187 4.449445 3.962984 11 12 13 14 15 11 H 0.000000 12 H 1.767424 0.000000 13 H 3.060611 2.444944 0.000000 14 H 2.438564 2.734176 1.777515 0.000000 15 H 3.874419 4.228618 2.444525 2.706815 0.000000 16 H 2.787756 3.852899 3.062722 2.443474 1.777746 17 H 4.799369 3.478917 3.737707 5.249734 5.100822 16 17 16 H 0.000000 17 H 5.646520 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.651830 1.138930 -0.422241 2 6 0 0.123649 0.418112 0.610693 3 6 0 1.477544 0.031150 0.023967 4 8 0 2.535446 0.540785 0.322910 5 6 0 -0.763847 -0.792001 1.009820 6 6 0 -1.823353 -0.863538 -0.103215 7 6 0 -2.022548 0.611369 -0.458488 8 8 0 1.382726 -0.952610 -0.905493 9 1 0 -0.613232 2.144228 -0.291026 10 1 0 0.354240 1.045111 1.480461 11 1 0 -1.240640 -0.579143 1.973304 12 1 0 -0.192398 -1.717337 1.119202 13 1 0 -1.426399 -1.404241 -0.968131 14 1 0 -2.748181 -1.351765 0.219176 15 1 0 -2.460006 0.757350 -1.452780 16 1 0 -2.693134 1.090383 0.277862 17 1 0 2.288514 -1.093048 -1.238381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0392414 1.4847662 1.3740536 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.5182016210 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.147118849 A.U. after 12 cycles Convg = 0.5311D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000396143 RMS 0.000088506 Step number 32 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 2.32D-01 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00065 0.00083 0.00428 0.01092 0.02560 Eigenvalues --- 0.03175 0.03859 0.04543 0.04903 0.05144 Eigenvalues --- 0.05357 0.05602 0.05768 0.06027 0.06240 Eigenvalues --- 0.06655 0.07099 0.07346 0.08114 0.09300 Eigenvalues --- 0.09637 0.11321 0.13645 0.16085 0.19571 Eigenvalues --- 0.21769 0.22283 0.24752 0.27371 0.28757 Eigenvalues --- 0.29401 0.32688 0.33903 0.34205 0.34284 Eigenvalues --- 0.34411 0.34432 0.34516 0.34641 0.34729 Eigenvalues --- 0.41440 0.43843 0.44733 0.66308 1.00670 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.329 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.03856 0.02780 -0.06635 Cosine: 0.965 > 0.500 Length: 1.033 GDIIS step was calculated using 3 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00430739 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79520 -0.00040 0.00013 -0.00089 -0.00077 2.79443 R2 2.77636 -0.00032 -0.00022 -0.00072 -0.00094 2.77542 R3 1.91724 -0.00002 -0.00002 -0.00013 -0.00015 1.91709 R4 2.88270 0.00032 -0.00005 0.00076 0.00071 2.88340 R5 2.93445 -0.00002 -0.00018 -0.00100 -0.00119 2.93326 R6 2.07250 0.00005 0.00005 0.00003 0.00008 2.07259 R7 2.28981 0.00012 0.00003 0.00009 0.00012 2.28993 R8 2.56382 -0.00033 -0.00038 -0.00043 -0.00080 2.56301 R9 2.90706 0.00007 0.00009 0.00037 0.00046 2.90752 R10 2.07090 0.00001 0.00001 0.00011 0.00012 2.07103 R11 2.06557 -0.00000 -0.00004 0.00001 -0.00003 2.06554 R12 2.89150 0.00008 -0.00011 0.00063 0.00052 2.89202 R13 2.06838 -0.00002 0.00003 -0.00008 -0.00005 2.06832 R14 2.06803 -0.00001 -0.00002 -0.00005 -0.00006 2.06797 R15 2.07121 0.00005 -0.00001 0.00017 0.00017 2.07137 R16 2.08843 0.00003 0.00008 -0.00004 0.00003 2.08846 R17 1.84284 0.00029 0.00023 0.00018 0.00041 1.84325 A1 1.90856 0.00018 -0.00005 0.00133 0.00127 1.90982 A2 1.95261 -0.00006 0.00035 0.00028 0.00064 1.95325 A3 1.97631 -0.00005 0.00049 0.00025 0.00074 1.97705 A4 1.89688 0.00006 -0.00067 -0.00047 -0.00114 1.89574 A5 1.83342 0.00001 -0.00018 0.00055 0.00037 1.83379 A6 1.96649 -0.00002 -0.00006 -0.00057 -0.00063 1.96586 A7 1.99153 -0.00003 0.00073 0.00063 0.00136 1.99289 A8 1.83739 -0.00005 0.00025 -0.00094 -0.00070 1.83668 A9 1.94105 0.00004 -0.00008 0.00078 0.00070 1.94174 A10 2.18131 -0.00019 -0.00012 -0.00050 -0.00063 2.18069 A11 1.96645 0.00007 0.00005 0.00023 0.00028 1.96672 A12 2.13531 0.00012 0.00007 0.00025 0.00031 2.13562 A13 1.81718 -0.00007 0.00008 -0.00021 -0.00014 1.81704 A14 1.89998 0.00002 -0.00011 0.00007 -0.00004 1.89994 A15 1.96778 0.00005 -0.00006 0.00033 0.00028 1.96806 A16 1.92357 0.00002 -0.00016 -0.00047 -0.00063 1.92293 A17 1.97480 0.00000 0.00006 0.00019 0.00026 1.97506 A18 1.87959 -0.00001 0.00017 0.00006 0.00023 1.87982 A19 1.78527 -0.00006 -0.00011 0.00035 0.00024 1.78550 A20 1.92296 0.00001 -0.00005 0.00003 -0.00001 1.92295 A21 1.97104 0.00001 0.00007 -0.00035 -0.00027 1.97076 A22 1.91762 -0.00001 -0.00007 0.00023 0.00016 1.91778 A23 1.96971 0.00005 0.00011 -0.00021 -0.00010 1.96961 A24 1.89535 -0.00000 0.00004 -0.00003 0.00001 1.89536 A25 1.79153 -0.00004 -0.00029 0.00095 0.00065 1.79218 A26 1.92509 0.00007 0.00009 0.00066 0.00076 1.92585 A27 1.97582 -0.00001 0.00006 -0.00047 -0.00041 1.97540 A28 1.97249 -0.00003 0.00025 -0.00064 -0.00039 1.97210 A29 1.91994 0.00004 -0.00014 -0.00003 -0.00017 1.91977 A30 1.88024 -0.00002 0.00003 -0.00045 -0.00042 1.87982 A31 1.84769 -0.00000 -0.00002 0.00019 0.00017 1.84785 D1 2.33944 -0.00001 0.00176 -0.00590 -0.00414 2.33530 D2 0.20134 -0.00000 0.00135 -0.00671 -0.00536 0.19598 D3 -1.91440 -0.00005 0.00160 -0.00769 -0.00609 -1.92050 D4 -1.73993 0.00002 0.00260 -0.00436 -0.00175 -1.74168 D5 2.40515 0.00003 0.00220 -0.00516 -0.00297 2.40219 D6 0.28941 -0.00002 0.00245 -0.00615 -0.00370 0.28571 D7 -0.57477 -0.00000 -0.00131 0.00656 0.00525 -0.56952 D8 -2.68103 0.00003 -0.00149 0.00646 0.00497 -2.67605 D9 1.49401 0.00001 -0.00163 0.00688 0.00525 1.49926 D10 -2.76498 -0.00002 -0.00209 0.00497 0.00288 -2.76210 D11 1.41195 0.00000 -0.00226 0.00486 0.00260 1.41455 D12 -0.69620 -0.00001 -0.00241 0.00529 0.00288 -0.69332 D13 1.88706 -0.00003 -0.00466 -0.00943 -0.01408 1.87298 D14 -1.23850 -0.00005 -0.00347 -0.00829 -0.01176 -1.25026 D15 -2.35683 0.00000 -0.00488 -0.00867 -0.01356 -2.37039 D16 0.80080 -0.00002 -0.00369 -0.00754 -0.01124 0.78956 D17 -0.22374 -0.00001 -0.00437 -0.00798 -0.01235 -0.23609 D18 2.93389 -0.00003 -0.00319 -0.00685 -0.01004 2.92386 D19 0.25187 0.00003 -0.00084 0.00427 0.00343 0.25530 D20 -1.79961 0.00004 -0.00065 0.00489 0.00424 -1.79537 D21 2.39902 0.00001 -0.00075 0.00456 0.00381 2.40283 D22 -1.82379 -0.00003 -0.00031 0.00414 0.00382 -1.81997 D23 2.40792 -0.00002 -0.00012 0.00476 0.00464 2.41256 D24 0.32336 -0.00005 -0.00022 0.00442 0.00421 0.32756 D25 2.38421 0.00003 -0.00107 0.00436 0.00329 2.38750 D26 0.33273 0.00004 -0.00088 0.00498 0.00410 0.33683 D27 -1.75183 0.00002 -0.00098 0.00465 0.00367 -1.74816 D28 3.10026 0.00000 -0.00079 -0.00133 -0.00212 3.09815 D29 -0.02577 -0.00001 0.00036 -0.00022 0.00014 -0.02563 D30 -0.58815 0.00004 0.00006 -0.00028 -0.00021 -0.58836 D31 1.45016 0.00000 -0.00010 0.00019 0.00009 1.45026 D32 -2.71025 0.00001 -0.00003 -0.00007 -0.00010 -2.71035 D33 1.44695 0.00003 -0.00010 -0.00053 -0.00062 1.44633 D34 -2.79791 -0.00000 -0.00026 -0.00006 -0.00032 -2.79823 D35 -0.67514 0.00001 -0.00019 -0.00032 -0.00051 -0.67565 D36 -2.73070 0.00002 0.00005 -0.00065 -0.00061 -2.73131 D37 -0.69238 -0.00001 -0.00012 -0.00019 -0.00030 -0.69269 D38 1.43038 -0.00000 -0.00005 -0.00044 -0.00049 1.42989 D39 0.70886 -0.00005 0.00067 -0.00376 -0.00309 0.70577 D40 2.78217 -0.00000 0.00073 -0.00271 -0.00198 2.78019 D41 -1.39881 -0.00003 0.00084 -0.00373 -0.00289 -1.40170 D42 -1.33329 -0.00003 0.00081 -0.00408 -0.00327 -1.33656 D43 0.74001 0.00002 0.00087 -0.00303 -0.00216 0.73785 D44 2.84222 -0.00001 0.00098 -0.00405 -0.00307 2.83915 D45 2.83187 -0.00005 0.00074 -0.00406 -0.00332 2.82855 D46 -1.37801 -0.00001 0.00080 -0.00301 -0.00221 -1.38022 D47 0.72420 -0.00003 0.00091 -0.00403 -0.00312 0.72107 Item Value Threshold Converged? Maximum Force 0.000396 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.026972 0.010000 NO RMS Displacement 0.004307 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478746 0.000000 3 C 2.440397 1.525831 0.000000 4 O 3.320530 2.432008 1.211778 0.000000 5 C 2.406138 1.552217 2.584200 3.628286 0.000000 6 C 2.342269 2.437413 3.420957 4.598216 1.538591 7 C 1.468690 2.405889 3.578494 4.619778 2.390130 8 O 2.963127 2.400815 1.356288 2.251083 2.878137 9 H 1.014481 2.082204 2.989337 3.578788 3.213810 10 H 2.153593 1.096765 2.100124 2.520540 2.201481 11 H 3.003705 2.170300 3.402213 4.277230 1.095940 12 H 3.278751 2.217417 2.656629 3.637792 1.093035 13 H 2.716409 2.866073 3.385575 4.595948 2.174143 14 H 3.317827 3.395452 4.449526 5.613730 2.208173 15 H 2.116094 3.323464 4.263218 5.296643 3.367964 16 H 2.157861 2.917703 4.311524 5.256398 2.795180 17 H 3.783587 3.223686 1.874739 2.273457 3.801917 6 7 8 9 10 6 C 0.000000 7 C 1.530390 0.000000 8 O 3.303538 3.774351 0.000000 9 H 3.247644 2.088973 3.742487 0.000000 10 H 3.301490 3.100434 3.276230 2.297436 0.000000 11 H 2.175203 2.818080 3.909894 3.593007 2.329800 12 H 2.210198 3.356581 2.672298 4.132405 2.837938 13 H 1.094509 2.163164 2.843048 3.705295 3.894744 14 H 1.094320 2.200075 4.296453 4.127087 4.119488 15 H 2.203205 1.096124 4.241022 2.586902 4.077121 16 H 2.172585 1.105165 4.711911 2.399083 3.282633 17 H 4.269348 4.699484 0.975406 4.454303 3.962322 11 12 13 14 15 11 H 0.000000 12 H 1.767609 0.000000 13 H 3.060523 2.445463 0.000000 14 H 2.438090 2.734162 1.777468 0.000000 15 H 3.874410 4.228813 2.443994 2.707538 0.000000 16 H 2.789250 3.854758 3.062596 2.442594 1.777560 17 H 4.799225 3.478373 3.734265 5.246940 5.097029 16 17 16 H 0.000000 17 H 5.646936 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.650166 1.140734 -0.418976 2 6 0 0.123383 0.416870 0.612689 3 6 0 1.477048 0.029933 0.024445 4 8 0 2.533522 0.547636 0.314704 5 6 0 -0.766089 -0.791533 1.010153 6 6 0 -1.822887 -0.862485 -0.105825 7 6 0 -2.019937 0.612645 -0.462557 8 8 0 1.383074 -0.961136 -0.896679 9 1 0 -0.611994 2.145630 -0.285187 10 1 0 0.355589 1.042844 1.482822 11 1 0 -1.245791 -0.577135 1.971924 12 1 0 -0.196135 -1.717470 1.122042 13 1 0 -1.424298 -1.404207 -0.969315 14 1 0 -2.748952 -1.349574 0.214618 15 1 0 -2.452869 0.758048 -1.459008 16 1 0 -2.694445 1.091780 0.270149 17 1 0 2.288184 -1.099632 -1.232849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0346337 1.4873620 1.3736400 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.5491573020 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -401.147122028 A.U. after 10 cycles Convg = 0.5291D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000244026 RMS 0.000046388 Step number 33 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 3.67D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00069 0.00097 0.00420 0.00965 0.02564 Eigenvalues --- 0.03145 0.03863 0.04556 0.04896 0.05163 Eigenvalues --- 0.05276 0.05719 0.05751 0.06043 0.06376 Eigenvalues --- 0.06673 0.07107 0.07371 0.08077 0.09301 Eigenvalues --- 0.09672 0.11304 0.13661 0.16101 0.19392 Eigenvalues --- 0.19602 0.22315 0.24570 0.26381 0.28555 Eigenvalues --- 0.29072 0.30369 0.33894 0.34210 0.34290 Eigenvalues --- 0.34382 0.34439 0.34468 0.34626 0.34901 Eigenvalues --- 0.38397 0.43935 0.46596 0.65634 1.00589 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.355 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36577 -0.30556 -0.36510 0.30489 Cosine: 0.840 > 0.500 Length: 1.227 GDIIS step was calculated using 4 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00067422 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79443 -0.00024 -0.00077 -0.00050 -0.00128 2.79315 R2 2.77542 -0.00009 -0.00063 -0.00017 -0.00080 2.77462 R3 1.91709 -0.00002 -0.00010 -0.00001 -0.00011 1.91698 R4 2.88340 0.00023 0.00034 0.00046 0.00080 2.88420 R5 2.93326 0.00009 -0.00012 0.00024 0.00012 2.93338 R6 2.07259 0.00003 0.00006 0.00010 0.00017 2.07275 R7 2.28993 0.00002 0.00009 -0.00003 0.00005 2.28998 R8 2.56301 -0.00002 -0.00036 -0.00001 -0.00037 2.56265 R9 2.90752 -0.00001 0.00026 -0.00005 0.00021 2.90772 R10 2.07103 -0.00001 0.00002 -0.00002 -0.00000 2.07103 R11 2.06554 -0.00001 -0.00000 -0.00004 -0.00004 2.06549 R12 2.89202 0.00003 0.00024 0.00003 0.00027 2.89229 R13 2.06832 -0.00000 -0.00005 0.00004 -0.00001 2.06831 R14 2.06797 -0.00000 -0.00002 -0.00001 -0.00003 2.06793 R15 2.07137 0.00001 0.00007 0.00000 0.00008 2.07145 R16 2.08846 0.00002 0.00004 0.00008 0.00012 2.08858 R17 1.84325 0.00011 0.00013 0.00007 0.00020 1.84345 A1 1.90982 0.00006 0.00066 0.00020 0.00086 1.91069 A2 1.95325 -0.00002 0.00027 0.00048 0.00075 1.95400 A3 1.97705 -0.00002 0.00023 0.00051 0.00075 1.97780 A4 1.89574 -0.00000 0.00019 -0.00001 0.00017 1.89591 A5 1.83379 -0.00000 0.00007 -0.00015 -0.00009 1.83370 A6 1.96586 0.00002 -0.00004 0.00061 0.00057 1.96643 A7 1.99289 -0.00001 0.00015 -0.00031 -0.00015 1.99274 A8 1.83668 -0.00002 -0.00054 0.00003 -0.00050 1.83618 A9 1.94174 0.00001 0.00016 -0.00013 0.00004 1.94178 A10 2.18069 -0.00014 -0.00037 -0.00044 -0.00081 2.17988 A11 1.96672 0.00009 0.00023 0.00031 0.00055 1.96728 A12 2.13562 0.00005 0.00011 0.00014 0.00026 2.13588 A13 1.81704 -0.00003 0.00009 -0.00014 -0.00005 1.81699 A14 1.89994 0.00001 0.00001 0.00018 0.00020 1.90014 A15 1.96806 0.00003 0.00020 -0.00004 0.00016 1.96822 A16 1.92293 0.00003 -0.00022 0.00024 0.00002 1.92296 A17 1.97506 -0.00003 -0.00007 -0.00022 -0.00028 1.97478 A18 1.87982 -0.00001 -0.00002 -0.00001 -0.00003 1.87979 A19 1.78550 -0.00005 0.00019 -0.00027 -0.00008 1.78543 A20 1.92295 0.00001 0.00012 0.00003 0.00015 1.92310 A21 1.97076 0.00001 -0.00022 0.00003 -0.00019 1.97058 A22 1.91778 0.00001 0.00003 0.00005 0.00008 1.91786 A23 1.96961 0.00002 -0.00008 0.00007 -0.00002 1.96960 A24 1.89536 -0.00001 -0.00002 0.00008 0.00006 1.89542 A25 1.79218 0.00000 0.00021 -0.00013 0.00008 1.79226 A26 1.92585 0.00001 0.00030 -0.00006 0.00024 1.92609 A27 1.97540 0.00001 0.00008 0.00042 0.00051 1.97591 A28 1.97210 -0.00004 -0.00031 -0.00031 -0.00063 1.97147 A29 1.91977 0.00002 -0.00005 0.00015 0.00011 1.91988 A30 1.87982 -0.00001 -0.00022 -0.00007 -0.00029 1.87953 A31 1.84785 0.00001 0.00008 -0.00012 -0.00004 1.84782 D1 2.33530 -0.00000 -0.00029 -0.00090 -0.00119 2.33411 D2 0.19598 0.00001 -0.00061 -0.00044 -0.00105 0.19493 D3 -1.92050 -0.00001 -0.00084 -0.00053 -0.00137 -1.92187 D4 -1.74168 0.00001 0.00072 0.00027 0.00099 -1.74069 D5 2.40219 0.00002 0.00039 0.00074 0.00113 2.40332 D6 0.28571 -0.00000 0.00017 0.00065 0.00082 0.28653 D7 -0.56952 -0.00002 0.00126 -0.00010 0.00116 -0.56836 D8 -2.67605 0.00002 0.00136 0.00037 0.00173 -2.67432 D9 1.49926 0.00001 0.00137 0.00021 0.00159 1.50084 D10 -2.76210 -0.00003 0.00021 -0.00127 -0.00106 -2.76316 D11 1.41455 0.00001 0.00031 -0.00080 -0.00049 1.41406 D12 -0.69332 -0.00000 0.00032 -0.00096 -0.00063 -0.69396 D13 1.87298 0.00002 -0.00155 0.00059 -0.00097 1.87201 D14 -1.25026 -0.00002 -0.00119 0.00012 -0.00107 -1.25133 D15 -2.37039 0.00001 -0.00126 0.00020 -0.00105 -2.37144 D16 0.78956 -0.00002 -0.00090 -0.00026 -0.00116 0.78840 D17 -0.23609 0.00001 -0.00131 -0.00013 -0.00145 -0.23754 D18 2.92386 -0.00003 -0.00095 -0.00060 -0.00155 2.92231 D19 0.25530 0.00001 -0.00023 0.00080 0.00058 0.25588 D20 -1.79537 -0.00001 -0.00003 0.00051 0.00048 -1.79488 D21 2.40283 -0.00002 -0.00013 0.00042 0.00029 2.40312 D22 -1.81997 0.00002 -0.00058 0.00109 0.00051 -1.81946 D23 2.41256 -0.00000 -0.00038 0.00080 0.00042 2.41297 D24 0.32756 -0.00002 -0.00049 0.00071 0.00022 0.32778 D25 2.38750 0.00004 -0.00013 0.00137 0.00123 2.38873 D26 0.33683 0.00002 0.00007 0.00107 0.00114 0.33797 D27 -1.74816 0.00001 -0.00004 0.00099 0.00095 -1.74722 D28 3.09815 0.00000 -0.00000 -0.00004 -0.00004 3.09811 D29 -0.02563 -0.00003 0.00035 -0.00048 -0.00012 -0.02576 D30 -0.58836 0.00001 0.00109 -0.00080 0.00029 -0.58807 D31 1.45026 -0.00000 0.00127 -0.00086 0.00041 1.45066 D32 -2.71035 0.00000 0.00118 -0.00072 0.00046 -2.70989 D33 1.44633 0.00002 0.00105 -0.00054 0.00051 1.44684 D34 -2.79823 0.00001 0.00123 -0.00061 0.00062 -2.79761 D35 -0.67565 0.00002 0.00114 -0.00047 0.00067 -0.67498 D36 -2.73131 0.00000 0.00082 -0.00053 0.00029 -2.73102 D37 -0.69269 -0.00001 0.00100 -0.00060 0.00040 -0.69229 D38 1.42989 -0.00000 0.00091 -0.00046 0.00045 1.43034 D39 0.70577 -0.00000 -0.00153 0.00051 -0.00102 0.70475 D40 2.78019 -0.00001 -0.00120 0.00020 -0.00100 2.77919 D41 -1.40170 -0.00003 -0.00172 0.00001 -0.00171 -1.40341 D42 -1.33656 0.00001 -0.00177 0.00059 -0.00118 -1.33774 D43 0.73785 0.00000 -0.00144 0.00028 -0.00116 0.73670 D44 2.83915 -0.00002 -0.00196 0.00009 -0.00187 2.83729 D45 2.82855 -0.00000 -0.00171 0.00041 -0.00130 2.82725 D46 -1.38022 -0.00001 -0.00138 0.00010 -0.00128 -1.38150 D47 0.72107 -0.00003 -0.00190 -0.00009 -0.00199 0.71909 Item Value Threshold Converged? Maximum Force 0.000244 0.002500 YES RMS Force 0.000046 0.001667 YES Maximum Displacement 0.002712 0.010000 YES RMS Displacement 0.000674 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4787 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.4687 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0145 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5258 -DE/DX = 0.0002 ! ! R5 R(2,5) 1.5522 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2118 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3563 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5386 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0959 -DE/DX = 0.0 ! ! R11 R(5,12) 1.093 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5304 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0945 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0961 -DE/DX = 0.0 ! ! R16 R(7,16) 1.1052 -DE/DX = 0.0 ! ! R17 R(8,17) 0.9754 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 109.4248 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 111.9129 -DE/DX = 0.0 ! ! A3 A(7,1,9) 113.2768 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.618 -DE/DX = 0.0 ! ! A5 A(1,2,5) 105.0683 -DE/DX = 0.0 ! ! A6 A(1,2,10) 112.6354 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.1843 -DE/DX = 0.0 ! ! A8 A(3,2,10) 105.2343 -DE/DX = 0.0 ! ! A9 A(5,2,10) 111.2537 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.9442 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 112.685 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.3622 -DE/DX = 0.0001 ! ! A13 A(2,5,6) 104.109 -DE/DX = 0.0 ! ! A14 A(2,5,11) 108.8588 -DE/DX = 0.0 ! ! A15 A(2,5,12) 112.7615 -DE/DX = 0.0 ! ! A16 A(6,5,11) 110.176 -DE/DX = 0.0 ! ! A17 A(6,5,12) 113.1626 -DE/DX = 0.0 ! ! A18 A(11,5,12) 107.7057 -DE/DX = 0.0 ! ! A19 A(5,6,7) 102.3018 -DE/DX = 0.0 ! ! A20 A(5,6,13) 110.1768 -DE/DX = 0.0 ! ! A21 A(5,6,14) 112.9164 -DE/DX = 0.0 ! ! A22 A(7,6,13) 109.8808 -DE/DX = 0.0 ! ! A23 A(7,6,14) 112.8506 -DE/DX = 0.0 ! ! A24 A(13,6,14) 108.5961 -DE/DX = 0.0 ! ! A25 A(1,7,6) 102.6843 -DE/DX = 0.0 ! ! A26 A(1,7,15) 110.3432 -DE/DX = 0.0 ! ! A27 A(1,7,16) 113.1823 -DE/DX = 0.0 ! ! A28 A(6,7,15) 112.9931 -DE/DX = 0.0 ! ! A29 A(6,7,16) 109.9946 -DE/DX = 0.0 ! ! A30 A(15,7,16) 107.7058 -DE/DX = 0.0 ! ! A31 A(3,8,17) 105.8742 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 133.8027 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 11.2287 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) -110.0364 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -99.7909 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 137.6352 -DE/DX = 0.0 ! ! D6 D(9,1,2,10) 16.3701 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) -32.6311 -DE/DX = 0.0 ! ! D8 D(2,1,7,15) -153.3266 -DE/DX = 0.0 ! ! D9 D(2,1,7,16) 85.9012 -DE/DX = 0.0 ! ! D10 D(9,1,7,6) -158.2567 -DE/DX = 0.0 ! ! D11 D(9,1,7,15) 81.0477 -DE/DX = 0.0 ! ! D12 D(9,1,7,16) -39.7245 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 107.3139 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -71.6344 -DE/DX = 0.0 ! ! D15 D(5,2,3,4) -135.8133 -DE/DX = 0.0 ! ! D16 D(5,2,3,8) 45.2384 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -13.5269 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) 167.5247 -DE/DX = 0.0 ! ! D19 D(1,2,5,6) 14.6275 -DE/DX = 0.0 ! ! D20 D(1,2,5,11) -102.8669 -DE/DX = 0.0 ! ! D21 D(1,2,5,12) 137.6718 -DE/DX = 0.0 ! ! D22 D(3,2,5,6) -104.2764 -DE/DX = 0.0 ! ! D23 D(3,2,5,11) 138.2292 -DE/DX = 0.0 ! ! D24 D(3,2,5,12) 18.7679 -DE/DX = 0.0 ! ! D25 D(10,2,5,6) 136.7934 -DE/DX = 0.0 ! ! D26 D(10,2,5,11) 19.299 -DE/DX = 0.0 ! ! D27 D(10,2,5,12) -100.1623 -DE/DX = 0.0 ! ! D28 D(2,3,8,17) 177.5108 -DE/DX = 0.0 ! ! D29 D(4,3,8,17) -1.4686 -DE/DX = 0.0 ! ! D30 D(2,5,6,7) -33.7106 -DE/DX = 0.0 ! ! D31 D(2,5,6,13) 83.0937 -DE/DX = 0.0 ! ! D32 D(2,5,6,14) -155.2916 -DE/DX = 0.0 ! ! D33 D(11,5,6,7) 82.8688 -DE/DX = 0.0 ! ! D34 D(11,5,6,13) -160.3268 -DE/DX = 0.0 ! ! D35 D(11,5,6,14) -38.7121 -DE/DX = 0.0 ! ! D36 D(12,5,6,7) -156.4924 -DE/DX = 0.0 ! ! D37 D(12,5,6,13) -39.688 -DE/DX = 0.0 ! ! D38 D(12,5,6,14) 81.9267 -DE/DX = 0.0 ! ! D39 D(5,6,7,1) 40.4377 -DE/DX = 0.0 ! ! D40 D(5,6,7,15) 159.2929 -DE/DX = 0.0 ! ! D41 D(5,6,7,16) -80.3116 -DE/DX = 0.0 ! ! D42 D(13,6,7,1) -76.5793 -DE/DX = 0.0 ! ! D43 D(13,6,7,15) 42.276 -DE/DX = 0.0 ! ! D44 D(13,6,7,16) 162.6715 -DE/DX = 0.0 ! ! D45 D(14,6,7,1) 162.0638 -DE/DX = 0.0 ! ! D46 D(14,6,7,15) -79.081 -DE/DX = 0.0 ! ! D47 D(14,6,7,16) 41.3145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478746 0.000000 3 C 2.440397 1.525831 0.000000 4 O 3.320530 2.432008 1.211778 0.000000 5 C 2.406138 1.552217 2.584200 3.628286 0.000000 6 C 2.342269 2.437413 3.420957 4.598216 1.538591 7 C 1.468690 2.405889 3.578494 4.619778 2.390130 8 O 2.963127 2.400815 1.356288 2.251083 2.878137 9 H 1.014481 2.082204 2.989337 3.578788 3.213810 10 H 2.153593 1.096765 2.100124 2.520540 2.201481 11 H 3.003705 2.170300 3.402213 4.277230 1.095940 12 H 3.278751 2.217417 2.656629 3.637792 1.093035 13 H 2.716409 2.866073 3.385575 4.595948 2.174143 14 H 3.317827 3.395452 4.449526 5.613730 2.208173 15 H 2.116094 3.323464 4.263218 5.296643 3.367964 16 H 2.157861 2.917703 4.311524 5.256398 2.795180 17 H 3.783587 3.223686 1.874739 2.273457 3.801917 6 7 8 9 10 6 C 0.000000 7 C 1.530390 0.000000 8 O 3.303538 3.774351 0.000000 9 H 3.247644 2.088973 3.742487 0.000000 10 H 3.301490 3.100434 3.276230 2.297436 0.000000 11 H 2.175203 2.818080 3.909894 3.593007 2.329800 12 H 2.210198 3.356581 2.672298 4.132405 2.837938 13 H 1.094509 2.163164 2.843048 3.705295 3.894744 14 H 1.094320 2.200075 4.296453 4.127087 4.119488 15 H 2.203205 1.096124 4.241022 2.586902 4.077121 16 H 2.172585 1.105165 4.711911 2.399083 3.282633 17 H 4.269348 4.699484 0.975406 4.454303 3.962322 11 12 13 14 15 11 H 0.000000 12 H 1.767609 0.000000 13 H 3.060523 2.445463 0.000000 14 H 2.438090 2.734162 1.777468 0.000000 15 H 3.874410 4.228813 2.443994 2.707538 0.000000 16 H 2.789250 3.854758 3.062596 2.442594 1.777560 17 H 4.799225 3.478373 3.734265 5.246940 5.097029 16 17 16 H 0.000000 17 H 5.646936 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.650166 1.140734 -0.418976 2 6 0 0.123383 0.416870 0.612689 3 6 0 1.477048 0.029933 0.024445 4 8 0 2.533522 0.547636 0.314704 5 6 0 -0.766089 -0.791533 1.010153 6 6 0 -1.822887 -0.862485 -0.105825 7 6 0 -2.019937 0.612645 -0.462557 8 8 0 1.383074 -0.961136 -0.896679 9 1 0 -0.611994 2.145630 -0.285187 10 1 0 0.355589 1.042844 1.482822 11 1 0 -1.245791 -0.577135 1.971924 12 1 0 -0.196135 -1.717470 1.122042 13 1 0 -1.424298 -1.404207 -0.969315 14 1 0 -2.748952 -1.349574 0.214618 15 1 0 -2.452869 0.758048 -1.459008 16 1 0 -2.694445 1.091780 0.270149 17 1 0 2.288184 -1.099632 -1.232849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0346337 1.4873620 1.3736400 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18976 -19.13254 -14.32222 -10.30987 -10.22607 Alpha occ. eigenvalues -- -10.20989 -10.19173 -10.18487 -1.09763 -1.00672 Alpha occ. eigenvalues -- -0.91862 -0.76711 -0.74623 -0.64107 -0.58843 Alpha occ. eigenvalues -- -0.57962 -0.52444 -0.49156 -0.46980 -0.45070 Alpha occ. eigenvalues -- -0.43560 -0.41501 -0.39890 -0.38278 -0.37596 Alpha occ. eigenvalues -- -0.35438 -0.34372 -0.33370 -0.31111 -0.27119 Alpha occ. eigenvalues -- -0.22084 Alpha virt. eigenvalues -- 0.01267 0.06639 0.08873 0.11432 0.13187 Alpha virt. eigenvalues -- 0.14507 0.16126 0.16692 0.17273 0.18798 Alpha virt. eigenvalues -- 0.20046 0.21109 0.23608 0.25583 0.26501 Alpha virt. eigenvalues -- 0.30264 0.33948 0.35848 0.51873 0.53746 Alpha virt. eigenvalues -- 0.54729 0.56206 0.57176 0.57506 0.63503 Alpha virt. eigenvalues -- 0.64241 0.64368 0.66006 0.66752 0.68320 Alpha virt. eigenvalues -- 0.74377 0.75485 0.77844 0.80101 0.83194 Alpha virt. eigenvalues -- 0.83659 0.86233 0.86661 0.87119 0.88133 Alpha virt. eigenvalues -- 0.89769 0.90648 0.93095 0.93527 0.95985 Alpha virt. eigenvalues -- 0.96299 0.98022 1.06454 1.07198 1.11685 Alpha virt. eigenvalues -- 1.17413 1.20760 1.22516 1.27321 1.33096 Alpha virt. eigenvalues -- 1.41215 1.42388 1.49502 1.51385 1.59387 Alpha virt. eigenvalues -- 1.62022 1.65279 1.72013 1.77582 1.77926 Alpha virt. eigenvalues -- 1.79264 1.80439 1.81957 1.82442 1.86239 Alpha virt. eigenvalues -- 1.86691 1.93083 1.96559 2.00653 2.02936 Alpha virt. eigenvalues -- 2.04939 2.07145 2.07159 2.16878 2.19022 Alpha virt. eigenvalues -- 2.23187 2.25035 2.33253 2.35218 2.41116 Alpha virt. eigenvalues -- 2.43452 2.45046 2.47183 2.53343 2.55219 Alpha virt. eigenvalues -- 2.63025 2.66019 2.68570 2.72303 2.78128 Alpha virt. eigenvalues -- 2.84244 2.89299 2.98498 3.08970 3.85408 Alpha virt. eigenvalues -- 3.91839 4.13324 4.18652 4.25471 4.44794 Alpha virt. eigenvalues -- 4.54394 4.67227 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.568348 2 C -0.029414 3 C 0.589258 4 O -0.469713 5 C -0.298657 6 C -0.277158 7 C -0.118829 8 O -0.561757 9 H 0.305589 10 H 0.146799 11 H 0.144693 12 H 0.159698 13 H 0.167762 14 H 0.139669 15 H 0.146105 16 H 0.117517 17 H 0.406786 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.262759 2 C 0.117385 3 C 0.589258 4 O -0.469713 5 C 0.005734 6 C 0.030273 7 C 0.144794 8 O -0.154971 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 952.6451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0028 Y= -0.5722 Z= 0.2154 Tot= 2.0941 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H9N1O2\MILO\21-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_proline_3448\\0,1\N,-1.0483245991, 0.2587311733,-0.8565066782\C,0.4027213703,0.0886488338,-0.627972285\C, 0.6510906732,-1.3223553798,-0.103054552\O,1.1573716534,-2.2206155477,- 0.7396184641\C,0.789102151,1.2148089927,0.3679443637\C,-0.5605480842,1 .7102355285,0.9159027274\C,-1.4843772925,1.5428581585,-0.2926580801\O, 0.2200816372,-1.4895127741,1.1720169043\H,-1.2932703209,0.1464904963,- 1.8345536364\H,0.9868846223,0.1587837657,-1.5535681771\H,1.2911723753, 2.0181449874,-0.1831111471\H,1.4709788967,0.871834762,1.1503370517\H,- 0.8961862797,1.0642866816,1.7332445081\H,-0.5199245752,2.7413500407,1. 2801674377\H,-2.5446371403,1.4981320628,-0.0181815666\H,-1.3529549933, 2.3908640924,-0.9890801066\H,0.3886503768,-2.4251553298,1.3901318187\\ Version=IA64L-G03RevC.02\State=1-A\HF=-401.147122\RMSD=5.291e-09\RMSF= 1.023e-04\Dipole=-0.1897459,0.7739544,0.2091652\PG=C01 [X(C5H9N1O2)]\\ @ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 11 minutes 15.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:57:57 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5808.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9769. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- L_proline_3448 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,-1.0483245991,0.2587311733,-0.8565066782 C,0,0.4027213703,0.0886488338,-0.627972285 C,0,0.6510906732,-1.3223553798,-0.103054552 O,0,1.1573716534,-2.2206155477,-0.7396184641 C,0,0.789102151,1.2148089927,0.3679443637 C,0,-0.5605480842,1.7102355285,0.9159027274 C,0,-1.4843772925,1.5428581585,-0.2926580801 O,0,0.2200816372,-1.4895127741,1.1720169043 H,0,-1.2932703209,0.1464904963,-1.8345536364 H,0,0.9868846223,0.1587837657,-1.5535681771 H,0,1.2911723753,2.0181449874,-0.1831111471 H,0,1.4709788967,0.871834762,1.1503370517 H,0,-0.8961862797,1.0642866816,1.7332445081 H,0,-0.5199245752,2.7413500407,1.2801674377 H,0,-2.5446371403,1.4981320628,-0.0181815666 H,0,-1.3529549933,2.3908640924,-0.9890801066 H,0,0.3886503768,-2.4251553298,1.3901318187 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478746 0.000000 3 C 2.440397 1.525831 0.000000 4 O 3.320530 2.432008 1.211778 0.000000 5 C 2.406138 1.552217 2.584200 3.628286 0.000000 6 C 2.342269 2.437413 3.420957 4.598216 1.538591 7 C 1.468690 2.405889 3.578494 4.619778 2.390130 8 O 2.963127 2.400815 1.356288 2.251083 2.878137 9 H 1.014481 2.082204 2.989337 3.578788 3.213810 10 H 2.153593 1.096765 2.100124 2.520540 2.201481 11 H 3.003705 2.170300 3.402213 4.277230 1.095940 12 H 3.278751 2.217417 2.656629 3.637792 1.093035 13 H 2.716409 2.866073 3.385575 4.595948 2.174143 14 H 3.317827 3.395452 4.449526 5.613730 2.208173 15 H 2.116094 3.323464 4.263218 5.296643 3.367964 16 H 2.157861 2.917703 4.311524 5.256398 2.795180 17 H 3.783587 3.223686 1.874739 2.273457 3.801917 6 7 8 9 10 6 C 0.000000 7 C 1.530390 0.000000 8 O 3.303538 3.774351 0.000000 9 H 3.247644 2.088973 3.742487 0.000000 10 H 3.301490 3.100434 3.276230 2.297436 0.000000 11 H 2.175203 2.818080 3.909894 3.593007 2.329800 12 H 2.210198 3.356581 2.672298 4.132405 2.837938 13 H 1.094509 2.163164 2.843048 3.705295 3.894744 14 H 1.094320 2.200075 4.296453 4.127087 4.119488 15 H 2.203205 1.096124 4.241022 2.586902 4.077121 16 H 2.172585 1.105165 4.711911 2.399083 3.282633 17 H 4.269348 4.699484 0.975406 4.454303 3.962322 11 12 13 14 15 11 H 0.000000 12 H 1.767609 0.000000 13 H 3.060523 2.445463 0.000000 14 H 2.438090 2.734162 1.777468 0.000000 15 H 3.874410 4.228813 2.443994 2.707538 0.000000 16 H 2.789250 3.854758 3.062596 2.442594 1.777560 17 H 4.799225 3.478373 3.734265 5.246940 5.097029 16 17 16 H 0.000000 17 H 5.646936 0.000000 Framework group C1[X(C5H9NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.650166 1.140734 -0.418976 2 6 0 0.123383 0.416870 0.612689 3 6 0 1.477048 0.029933 0.024445 4 8 0 2.533522 0.547636 0.314704 5 6 0 -0.766089 -0.791533 1.010153 6 6 0 -1.822887 -0.862485 -0.105825 7 6 0 -2.019937 0.612645 -0.462557 8 8 0 1.383074 -0.961136 -0.896679 9 1 0 -0.611994 2.145630 -0.285187 10 1 0 0.355589 1.042844 1.482822 11 1 0 -1.245791 -0.577135 1.971924 12 1 0 -0.196135 -1.717470 1.122042 13 1 0 -1.424298 -1.404207 -0.969315 14 1 0 -2.748952 -1.349574 0.214618 15 1 0 -2.452869 0.758048 -1.459008 16 1 0 -2.694445 1.091780 0.270149 17 1 0 2.288184 -1.099632 -1.232849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0346337 1.4873620 1.3736400 117 basis functions, 174 primitive gaussians, 117 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.5491573020 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) SCF Done: E(RPBE+HF-PBE) = -398.538326866 A.U. after 11 cycles Convg = 0.9758D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 117 NOA= 31 NOB= 31 NVA= 86 NVB= 86 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 N Isotropic = 229.9037 Anisotropy = 78.1923 XX= 222.7927 YX= 21.5599 ZX= 12.5758 XY= 12.4560 YY= 264.5520 ZY= -31.7531 XZ= 25.3162 YZ= -40.0258 ZZ= 202.3664 Eigenvalues: 173.7904 233.8888 282.0319 2 C Isotropic = 150.7685 Anisotropy = 25.3306 XX= 163.0605 YX= -4.7293 ZX= 4.5846 XY= -7.9603 YY= 144.9171 ZY= -7.7869 XZ= 6.1922 YZ= -8.1704 ZZ= 144.3279 Eigenvalues: 136.6261 148.0239 167.6556 3 C Isotropic = 49.4318 Anisotropy = 91.0002 XX= 65.6351 YX= 8.9994 ZX= 19.5019 XY= 34.7906 YY= 46.8932 ZY= -68.6635 XZ= 42.9247 YZ= -66.9205 ZZ= 35.7672 Eigenvalues: -40.2053 78.4021 110.0986 4 O Isotropic = -68.6028 Anisotropy = 528.3233 XX= -231.2208 YX= -91.3169 ZX= 14.1058 XY= -85.0244 YY= -0.0148 ZY= -255.8551 XZ= 15.8701 YZ= -265.1775 ZZ= 25.4271 Eigenvalues: -297.8225 -191.5987 283.6127 5 C Isotropic = 177.2482 Anisotropy = 22.3705 XX= 182.8245 YX= 9.6033 ZX= 8.9476 XY= 13.3423 YY= 177.7030 ZY= -7.8735 XZ= 12.0440 YZ= -14.2774 ZZ= 171.2172 Eigenvalues: 154.5770 185.0057 192.1619 6 C Isotropic = 179.7520 Anisotropy = 18.3026 XX= 180.9735 YX= 0.4272 ZX= 12.1395 XY= 8.1983 YY= 189.2902 ZY= -9.5018 XZ= 16.0298 YZ= -5.9195 ZZ= 168.9923 Eigenvalues: 157.2533 190.0489 191.9538 7 C Isotropic = 160.9574 Anisotropy = 41.6636 XX= 180.8376 YX= 15.1037 ZX= 12.8778 XY= 12.5252 YY= 162.8337 ZY= -11.8569 XZ= 4.3205 YZ= -1.5690 ZZ= 139.2008 Eigenvalues: 134.1360 160.0031 188.7331 8 O Isotropic = 164.7482 Anisotropy = 165.0336 XX= 29.7510 YX= 25.8495 ZX= 61.6676 XY= -53.8772 YY= 237.4174 ZY= 53.9386 XZ= -15.0226 YZ= 30.2688 ZZ= 227.0760 Eigenvalues: 25.3021 194.1718 274.7706 9 H Isotropic = 31.7325 Anisotropy = 18.0944 XX= 29.0944 YX= 1.6246 ZX= 3.5737 XY= 0.9439 YY= 43.6138 ZY= -1.1361 XZ= 3.2374 YZ= -1.8456 ZZ= 22.4892 Eigenvalues: 20.8931 30.5089 43.7954 10 H Isotropic = 28.7440 Anisotropy = 9.2507 XX= 27.6375 YX= 0.8727 ZX= 2.2413 XY= 2.7868 YY= 27.6862 ZY= 3.0732 XZ= 3.6341 YZ= 4.1784 ZZ= 30.9083 Eigenvalues: 25.3241 25.9968 34.9111 11 H Isotropic = 30.1376 Anisotropy = 11.8552 XX= 28.0398 YX= 2.0336 ZX= -3.6234 XY= 1.4975 YY= 25.6561 ZY= -0.2665 XZ= -3.3958 YZ= -0.6096 ZZ= 36.7168 Eigenvalues: 24.5539 27.8177 38.0411 12 H Isotropic = 29.8744 Anisotropy = 10.1949 XX= 29.2418 YX= -3.7592 ZX= 1.5638 XY= -3.0953 YY= 33.4983 ZY= -3.0198 XZ= 0.7825 YZ= -3.7167 ZZ= 26.8832 Eigenvalues: 25.4453 27.5069 36.6710 13 H Isotropic = 29.4767 Anisotropy = 11.2862 XX= 26.4485 YX= -0.9941 ZX= -0.1587 XY= -0.9172 YY= 30.2299 ZY= 5.7619 XZ= 0.3430 YZ= 6.1008 ZZ= 31.7517 Eigenvalues: 24.6660 26.7632 37.0008 14 H Isotropic = 30.3747 Anisotropy = 12.5653 XX= 34.8476 YX= 5.8812 ZX= -0.6151 XY= 5.4664 YY= 30.0653 ZY= -1.4800 XZ= -0.6072 YZ= -1.4251 ZZ= 26.2113 Eigenvalues: 25.3115 27.0611 38.7516 15 H Isotropic = 28.7409 Anisotropy = 11.7816 XX= 29.4429 YX= -0.5143 ZX= 6.3660 XY= -0.8072 YY= 25.5743 ZY= -2.0668 XZ= 5.1364 YZ= -2.6628 ZZ= 31.2054 Eigenvalues: 23.7489 25.8785 36.5952 16 H Isotropic = 29.2653 Anisotropy = 11.9516 XX= 34.3979 YX= -3.4168 ZX= -3.3653 XY= -3.2335 YY= 28.3264 ZY= 1.4300 XZ= -3.7866 YZ= 2.5608 ZZ= 25.0717 Eigenvalues: 23.6635 26.8994 37.2331 17 H Isotropic = 27.0392 Anisotropy = 13.2467 XX= 28.4722 YX= -4.2029 ZX= -4.9268 XY= -6.2321 YY= 25.2515 ZY= 1.6240 XZ= -6.5220 YZ= 0.9004 ZZ= 27.3939 Eigenvalues: 20.2194 25.0280 35.8703 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15306 -19.09982 -14.30396 -10.29629 -10.21588 Alpha occ. eigenvalues -- -10.19878 -10.18139 -10.17342 -1.13646 -1.04432 Alpha occ. eigenvalues -- -0.95272 -0.79268 -0.77292 -0.65890 -0.60460 Alpha occ. eigenvalues -- -0.59548 -0.54166 -0.50652 -0.46900 -0.46654 Alpha occ. eigenvalues -- -0.44909 -0.42362 -0.40782 -0.38836 -0.38414 Alpha occ. eigenvalues -- -0.36461 -0.35724 -0.33789 -0.30986 -0.27476 Alpha occ. eigenvalues -- -0.21667 Alpha virt. eigenvalues -- 0.02780 0.10151 0.12725 0.14697 0.17438 Alpha virt. eigenvalues -- 0.18238 0.19088 0.19517 0.20853 0.21143 Alpha virt. eigenvalues -- 0.23883 0.24994 0.27292 0.28772 0.30237 Alpha virt. eigenvalues -- 0.33978 0.37671 0.43194 0.67458 0.72965 Alpha virt. eigenvalues -- 0.73554 0.74121 0.75839 0.76467 0.78996 Alpha virt. eigenvalues -- 0.80249 0.82449 0.83892 0.85362 0.87327 Alpha virt. eigenvalues -- 0.94402 0.96090 1.00117 1.02758 1.04728 Alpha virt. eigenvalues -- 1.07653 1.08265 1.08484 1.10797 1.12403 Alpha virt. eigenvalues -- 1.15544 1.20335 1.25507 1.38559 1.46865 Alpha virt. eigenvalues -- 1.51446 1.52299 1.56115 1.62693 1.64842 Alpha virt. eigenvalues -- 1.66487 1.70147 1.78533 1.94048 1.99200 Alpha virt. eigenvalues -- 1.99690 2.02587 2.07060 2.07192 2.11174 Alpha virt. eigenvalues -- 2.16544 2.20330 2.21973 2.27657 2.30222 Alpha virt. eigenvalues -- 2.32569 2.37830 2.40116 2.41066 2.45853 Alpha virt. eigenvalues -- 2.48314 2.54525 2.57943 2.60318 2.63279 Alpha virt. eigenvalues -- 2.65196 2.67217 2.75048 2.78847 2.79307 Alpha virt. eigenvalues -- 2.83437 2.90824 2.93746 3.16216 3.18555 Alpha virt. eigenvalues -- 3.41401 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.512907 2 C -0.133040 3 C 0.696851 4 O -0.504777 5 C -0.299508 6 C -0.322293 7 C -0.112120 8 O -0.467270 9 H 0.214486 10 H 0.180640 11 H 0.167502 12 H 0.172435 13 H 0.191711 14 H 0.155151 15 H 0.164557 16 H 0.129863 17 H 0.278719 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.298420 2 C 0.047600 3 C 0.696851 4 O -0.504777 5 C 0.040429 6 C 0.024569 7 C 0.182300 8 O -0.188552 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 952.1524 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8460 Y= -0.5374 Z= 0.2917 Tot= 1.9446 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H9N1O2\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_proline_3448\\0,1\N ,0,-1.0483245991,0.2587311733,-0.8565066782\C,0,0.4027213703,0.0886488 338,-0.627972285\C,0,0.6510906732,-1.3223553798,-0.103054552\O,0,1.157 3716534,-2.2206155477,-0.7396184641\C,0,0.789102151,1.2148089927,0.367 9443637\C,0,-0.5605480842,1.7102355285,0.9159027274\C,0,-1.4843772925, 1.5428581585,-0.2926580801\O,0,0.2200816372,-1.4895127741,1.1720169043 \H,0,-1.2932703209,0.1464904963,-1.8345536364\H,0,0.9868846223,0.15878 37657,-1.5535681771\H,0,1.2911723753,2.0181449874,-0.1831111471\H,0,1. 4709788967,0.871834762,1.1503370517\H,0,-0.8961862797,1.0642866816,1.7 332445081\H,0,-0.5199245752,2.7413500407,1.2801674377\H,0,-2.544637140 3,1.4981320628,-0.0181815666\H,0,-1.3529549933,2.3908640924,-0.9890801 066\H,0,0.3886503768,-2.4251553298,1.3901318187\\Version=IA64L-G03RevC .02\State=1-A\HF=-398.5383269\RMSD=9.758e-09\Dipole=-0.1433248,0.72914 72,0.182082\PG=C01 [X(C5H9N1O2)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:58:24 2006.