Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15529.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15530. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- D_alanine_3433 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.7431 -0.8379 1.0118 C 0.2383 -0.1314 -0.1763 C 0.844 1.2947 -0.2034 C -1.2138 -0.1886 -0.1971 O -1.9239 0.8071 -0.2008 O -1.797 -1.2668 -0.2181 H 0.4274 -1.8089 0.9532 H 1.7636 -0.8587 0.9488 H 0.6118 -0.6646 -1.0555 H 1.9349 1.2579 -0.2133 H 0.5205 1.831 -1.0982 H 0.5285 1.8653 0.6731 H -2.6773 -1.2991 -0.2242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 estimate D2E/DX2 ! ! R2 R(1,7) 1.0227 estimate D2E/DX2 ! ! R3 R(1,8) 1.0227 estimate D2E/DX2 ! ! R4 R(2,3) 1.5496 estimate D2E/DX2 ! ! R5 R(2,4) 1.4534 estimate D2E/DX2 ! ! R6 R(2,9) 1.094 estimate D2E/DX2 ! ! R7 R(3,10) 1.0916 estimate D2E/DX2 ! ! R8 R(3,11) 1.0922 estimate D2E/DX2 ! ! R9 R(3,12) 1.0924 estimate D2E/DX2 ! ! R10 R(4,5) 1.223 estimate D2E/DX2 ! ! R11 R(4,6) 1.226 estimate D2E/DX2 ! ! R12 R(6,13) 0.8809 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.6781 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.5981 estimate D2E/DX2 ! ! A3 A(7,1,8) 106.5707 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7756 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.5963 estimate D2E/DX2 ! ! A6 A(1,2,9) 107.322 estimate D2E/DX2 ! ! A7 A(3,2,4) 115.2452 estimate D2E/DX2 ! ! A8 A(3,2,9) 107.5199 estimate D2E/DX2 ! ! A9 A(4,2,9) 108.0851 estimate D2E/DX2 ! ! A10 A(2,3,10) 111.0855 estimate D2E/DX2 ! ! A11 A(2,3,11) 110.5139 estimate D2E/DX2 ! ! A12 A(2,3,12) 110.7182 estimate D2E/DX2 ! ! A13 A(10,3,11) 107.766 estimate D2E/DX2 ! ! A14 A(10,3,12) 108.2714 estimate D2E/DX2 ! ! A15 A(11,3,12) 108.3796 estimate D2E/DX2 ! ! A16 A(2,4,5) 123.2384 estimate D2E/DX2 ! ! A17 A(2,4,6) 120.6727 estimate D2E/DX2 ! ! A18 A(5,4,6) 116.0882 estimate D2E/DX2 ! ! A19 A(4,6,13) 120.5125 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -173.1631 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 60.0253 estimate D2E/DX2 ! ! D3 D(7,1,2,9) -57.1173 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -58.6361 estimate D2E/DX2 ! ! D5 D(8,1,2,4) 174.5523 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 57.4097 estimate D2E/DX2 ! ! D7 D(1,2,3,10) 58.0495 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 177.6161 estimate D2E/DX2 ! ! D9 D(1,2,3,12) -62.2876 estimate D2E/DX2 ! ! D10 D(4,2,3,10) -178.45 estimate D2E/DX2 ! ! D11 D(4,2,3,11) -58.8834 estimate D2E/DX2 ! ! D12 D(4,2,3,12) 61.2129 estimate D2E/DX2 ! ! D13 D(9,2,3,10) -57.8689 estimate D2E/DX2 ! ! D14 D(9,2,3,11) 61.6977 estimate D2E/DX2 ! ! D15 D(9,2,3,12) -178.206 estimate D2E/DX2 ! ! D16 D(1,2,4,5) 121.2406 estimate D2E/DX2 ! ! D17 D(1,2,4,6) -59.084 estimate D2E/DX2 ! ! D18 D(3,2,4,5) -1.8249 estimate D2E/DX2 ! ! D19 D(3,2,4,6) 177.8505 estimate D2E/DX2 ! ! D20 D(9,2,4,5) -122.097 estimate D2E/DX2 ! ! D21 D(9,2,4,6) 57.5784 estimate D2E/DX2 ! ! D22 D(2,4,6,13) 179.5108 estimate D2E/DX2 ! ! D23 D(5,4,6,13) -0.7915 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471580 0.000000 3 C 2.456598 1.549635 0.000000 4 C 2.390081 1.453375 2.536683 0.000000 5 O 3.359957 2.357221 2.810521 1.222978 0.000000 6 O 2.854596 2.330950 3.679182 1.226001 2.077851 7 H 1.022713 2.031141 3.338205 2.577227 3.701862 8 H 1.022654 2.030112 2.609667 3.259913 4.206439 9 H 2.078702 1.093982 2.149150 2.072738 3.053881 10 H 2.704373 2.193166 1.091565 3.465103 3.885063 11 H 3.409498 2.186447 1.092217 2.810438 2.797997 12 H 2.732775 2.189180 1.092418 2.830435 2.810294 13 H 3.665997 3.141105 4.373532 1.837329 2.237015 6 7 8 9 10 6 O 0.000000 7 H 2.571725 0.000000 8 H 3.769095 1.639613 0.000000 9 H 2.620344 2.319117 2.319814 0.000000 10 H 4.505686 3.610892 2.420706 2.481109 0.000000 11 H 3.967587 4.179208 3.601388 2.497635 1.764092 12 H 4.001529 3.686248 3.003608 3.065190 1.769915 13 H 0.880913 3.359364 4.614269 3.451352 5.273590 11 12 13 11 H 0.000000 12 H 1.771650 0.000000 13 H 4.559312 4.593009 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.046883 1.324287 -0.456475 2 6 0 0.618397 0.166784 0.344857 3 6 0 1.615503 -0.996653 0.113423 4 6 0 -0.771651 -0.140766 0.052487 5 8 0 -1.142248 -1.223458 -0.378918 6 8 0 -1.649447 0.694787 0.237970 7 1 0 0.448510 2.114664 -0.205086 8 1 0 1.994626 1.570633 -0.161656 9 1 0 0.688099 0.455740 1.397683 10 1 0 2.632219 -0.701164 0.378923 11 1 0 1.347538 -1.858475 0.728560 12 1 0 1.611406 -1.306537 -0.934113 13 1 0 -2.490510 0.508310 0.053990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4337418 3.2352457 2.2302318 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7109972344 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.695622727 A.U. after 14 cycles Convg = 0.6983D-08 -V/T = 2.0069 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19935 -19.10733 -14.32219 -10.30593 -10.22751 Alpha occ. eigenvalues -- -10.17744 -1.16649 -0.99688 -0.89920 -0.75368 Alpha occ. eigenvalues -- -0.71499 -0.62369 -0.51929 -0.49850 -0.47708 Alpha occ. eigenvalues -- -0.46498 -0.43833 -0.39736 -0.37250 -0.36859 Alpha occ. eigenvalues -- -0.35743 -0.30279 -0.25912 -0.23876 Alpha virt. eigenvalues -- 0.01697 0.07952 0.09563 0.13289 0.14465 Alpha virt. eigenvalues -- 0.15853 0.18115 0.18595 0.22220 0.25422 Alpha virt. eigenvalues -- 0.29050 0.35265 0.38545 0.53699 0.54355 Alpha virt. eigenvalues -- 0.56471 0.58627 0.61933 0.64263 0.65850 Alpha virt. eigenvalues -- 0.69286 0.72120 0.74282 0.77828 0.81895 Alpha virt. eigenvalues -- 0.85128 0.87671 0.89443 0.89780 0.90655 Alpha virt. eigenvalues -- 0.92407 0.93965 0.95613 0.97241 0.98661 Alpha virt. eigenvalues -- 1.05319 1.07574 1.13791 1.16023 1.23472 Alpha virt. eigenvalues -- 1.34984 1.38253 1.42343 1.49128 1.55317 Alpha virt. eigenvalues -- 1.64361 1.70152 1.74580 1.76190 1.79753 Alpha virt. eigenvalues -- 1.82739 1.86077 1.87763 1.91699 1.96437 Alpha virt. eigenvalues -- 1.98614 2.07634 2.10076 2.15542 2.17103 Alpha virt. eigenvalues -- 2.21731 2.25565 2.31989 2.39282 2.42949 Alpha virt. eigenvalues -- 2.49460 2.60432 2.64795 2.69239 2.72109 Alpha virt. eigenvalues -- 2.88972 2.94325 3.06888 3.19875 3.76563 Alpha virt. eigenvalues -- 3.92540 4.17243 4.24514 4.34928 4.61983 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.714524 2 C -0.064718 3 C -0.428077 4 C 0.566083 5 O -0.502389 6 O -0.484375 7 H 0.302970 8 H 0.301679 9 H 0.137146 10 H 0.133142 11 H 0.159749 12 H 0.177767 13 H 0.415547 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.109874 2 C 0.072428 3 C 0.042581 4 C 0.566083 5 O -0.502389 6 O -0.068829 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 571.0140 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1340 Y= 2.4235 Z= 2.0427 Tot= 3.1723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.145736792 RMS 0.028002470 Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00745 0.01383 0.01968 0.03993 Eigenvalues --- 0.04352 0.04810 0.05221 0.05446 0.05502 Eigenvalues --- 0.06877 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17642 0.18851 0.25000 Eigenvalues --- 0.25000 0.27682 0.34356 0.34535 0.34558 Eigenvalues --- 0.34632 0.35552 0.37806 0.43908 0.43917 Eigenvalues --- 0.76660 0.92773 0.940761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=5.074D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.333D-01. Angle between NR and scaled steps= 24.44 degrees. Angle between quadratic step and forces= 27.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03893188 RMS(Int)= 0.00185463 Iteration 2 RMS(Cart)= 0.00294110 RMS(Int)= 0.00009072 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00009054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78088 0.01227 0.00000 0.02510 0.02510 2.80598 R2 1.93265 -0.00199 0.00000 -0.00348 -0.00348 1.92917 R3 1.93254 -0.00341 0.00000 -0.00596 -0.00596 1.92657 R4 2.92839 -0.01383 0.00000 -0.03372 -0.03372 2.89466 R5 2.74648 0.03652 0.00000 0.07142 0.07142 2.81791 R6 2.06733 0.00925 0.00000 0.01940 0.01940 2.08673 R7 2.06276 0.00248 0.00000 0.00517 0.00517 2.06793 R8 2.06399 0.00084 0.00000 0.00176 0.00176 2.06575 R9 2.06437 0.00020 0.00000 0.00041 0.00041 2.06479 R10 2.31109 0.02150 0.00000 0.02001 0.02001 2.33111 R11 2.31681 0.14574 0.00000 0.13736 0.13736 2.45417 R12 1.66469 0.11518 0.00000 0.12800 0.12800 1.79269 A1 1.87934 0.00570 0.00000 0.01992 0.01986 1.89919 A2 1.87794 0.00240 0.00000 0.00868 0.00862 1.88656 A3 1.86001 -0.00269 0.00000 -0.00802 -0.00816 1.85185 A4 1.89849 0.00520 0.00000 0.01552 0.01526 1.91375 A5 1.91282 -0.00122 0.00000 -0.00628 -0.00620 1.90662 A6 1.87312 0.00324 0.00000 0.02270 0.02256 1.89568 A7 2.01141 -0.00780 0.00000 -0.02970 -0.02973 1.98168 A8 1.87658 0.00069 0.00000 0.00375 0.00334 1.87992 A9 1.88644 0.00061 0.00000 -0.00224 -0.00229 1.88415 A10 1.93881 -0.00552 0.00000 -0.01894 -0.01897 1.91984 A11 1.92883 0.00101 0.00000 0.00379 0.00380 1.93263 A12 1.93240 -0.00144 0.00000 -0.00512 -0.00515 1.92724 A13 1.88087 0.00258 0.00000 0.00916 0.00917 1.89004 A14 1.88969 0.00325 0.00000 0.01047 0.01040 1.90009 A15 1.89158 0.00039 0.00000 0.00158 0.00158 1.89316 A16 2.15092 -0.00636 0.00000 -0.01660 -0.01660 2.13431 A17 2.10614 -0.04234 0.00000 -0.11047 -0.11047 1.99567 A18 2.02612 0.04870 0.00000 0.12707 0.12707 2.15319 A19 2.10334 -0.03228 0.00000 -0.11008 -0.11008 1.99326 D1 -3.02227 -0.00449 0.00000 -0.02061 -0.02080 -3.04307 D2 1.04764 0.00260 0.00000 0.01050 0.01049 1.05813 D3 -0.99688 0.00071 0.00000 0.00380 0.00388 -0.99300 D4 -1.02339 -0.00361 0.00000 -0.01578 -0.01589 -1.03928 D5 3.04651 0.00347 0.00000 0.01534 0.01541 3.06192 D6 1.00199 0.00159 0.00000 0.00864 0.00880 1.01079 D7 1.01315 0.00311 0.00000 0.01699 0.01707 1.03023 D8 3.09999 0.00342 0.00000 0.01866 0.01872 3.11870 D9 -1.08712 0.00363 0.00000 0.01978 0.01981 -1.06731 D10 -3.11454 -0.00000 0.00000 -0.00041 -0.00044 -3.11498 D11 -1.02771 0.00031 0.00000 0.00126 0.00121 -1.02650 D12 1.06837 0.00052 0.00000 0.00238 0.00231 1.07067 D13 -1.01000 -0.00376 0.00000 -0.01969 -0.01967 -1.02967 D14 1.07683 -0.00344 0.00000 -0.01802 -0.01803 1.05880 D15 -3.11028 -0.00323 0.00000 -0.01690 -0.01693 -3.12721 D16 2.11605 -0.00039 0.00000 -0.00460 -0.00450 2.11155 D17 -1.03121 -0.00037 0.00000 -0.00459 -0.00447 -1.03568 D18 -0.03185 -0.00061 0.00000 0.00155 0.00148 -0.03037 D19 3.10408 -0.00059 0.00000 0.00157 0.00151 3.10559 D20 -2.13099 0.00315 0.00000 0.01780 0.01774 -2.11325 D21 1.00493 0.00317 0.00000 0.01781 0.01777 1.02270 D22 3.13305 -0.00022 0.00000 -0.00147 -0.00144 3.13162 D23 -0.01381 -0.00035 0.00000 -0.00184 -0.00187 -0.01568 Item Value Threshold Converged? Maximum Force 0.145737 0.002500 NO RMS Force 0.028002 0.001667 NO Maximum Displacement 0.155275 0.010000 NO RMS Displacement 0.038613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.484860 0.000000 3 C 2.465942 1.531789 0.000000 4 C 2.426470 1.491171 2.528765 0.000000 5 O 3.394796 2.389648 2.785718 1.233569 0.000000 6 O 2.828961 2.346638 3.695113 1.298688 2.229481 7 H 1.020870 2.055430 3.348808 2.626164 3.754207 8 H 1.019499 2.045578 2.639976 3.301298 4.241691 9 H 2.114461 1.104251 2.143574 2.111422 3.086191 10 H 2.705287 2.165734 1.094301 3.463384 3.865482 11 H 3.421454 2.174130 1.093148 2.790813 2.755596 12 H 2.727967 2.169859 1.092637 2.805036 2.765286 13 H 3.695007 3.200934 4.421358 1.896520 2.371927 6 7 8 9 10 6 O 0.000000 7 H 2.524132 0.000000 8 H 3.737443 1.630618 0.000000 9 H 2.609665 2.370320 2.365650 0.000000 10 H 4.501257 3.613778 2.444815 2.464958 0.000000 11 H 3.994776 4.194636 3.636947 2.486284 1.772949 12 H 4.021879 3.678871 3.016551 3.060553 1.778947 13 H 0.948649 3.373869 4.641990 3.494763 5.313015 11 12 13 11 H 0.000000 12 H 1.773597 0.000000 13 H 4.608498 4.635424 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.023155 1.340153 -0.477475 2 6 0 0.624549 0.173598 0.350215 3 6 0 1.615630 -0.974160 0.133915 4 6 0 -0.787021 -0.191457 0.037489 5 8 0 -1.100788 -1.306584 -0.386462 6 8 0 -1.646308 0.757542 0.255705 7 1 0 0.412067 2.126745 -0.253822 8 1 0 1.961577 1.622170 -0.196032 9 1 0 0.673347 0.463479 1.414619 10 1 0 2.625763 -0.652538 0.405366 11 1 0 1.351659 -1.835280 0.753403 12 1 0 1.613856 -1.287257 -0.912901 13 1 0 -2.542538 0.526064 0.048042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1129774 3.2596428 2.1984148 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.0165514410 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.728360632 A.U. after 13 cycles Convg = 0.3382D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041893786 RMS 0.008518167 Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00745 0.01383 0.02047 0.03993 Eigenvalues --- 0.04531 0.04664 0.05195 0.05515 0.05576 Eigenvalues --- 0.06787 0.15530 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.17615 0.18572 0.24347 Eigenvalues --- 0.27537 0.29407 0.34398 0.34535 0.34559 Eigenvalues --- 0.34631 0.35810 0.37026 0.43901 0.43923 Eigenvalues --- 0.68928 0.84635 1.011681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.32346 -0.32346 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03826403 RMS(Int)= 0.00193500 Iteration 2 RMS(Cart)= 0.00234439 RMS(Int)= 0.00044265 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00044263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80598 -0.00056 0.00812 -0.01074 -0.00263 2.80335 R2 1.92917 -0.00119 -0.00113 -0.00247 -0.00359 1.92557 R3 1.92657 -0.00054 -0.00193 0.00030 -0.00163 1.92494 R4 2.89466 -0.00443 -0.01091 -0.00838 -0.01929 2.87537 R5 2.81791 0.01580 0.02310 0.03114 0.05424 2.87215 R6 2.08673 0.00199 0.00628 0.00086 0.00714 2.09387 R7 2.06793 0.00089 0.00167 0.00159 0.00326 2.07119 R8 2.06575 0.00005 0.00057 -0.00041 0.00016 2.06591 R9 2.06479 0.00015 0.00013 0.00043 0.00057 2.06535 R10 2.33111 -0.02408 0.00647 -0.03929 -0.03282 2.29829 R11 2.45417 0.04189 0.04443 0.02255 0.06698 2.52115 R12 1.79269 0.02472 0.04140 0.00675 0.04815 1.84084 A1 1.89919 0.00071 0.00642 -0.00260 0.00379 1.90299 A2 1.88656 0.00021 0.00279 -0.00111 0.00165 1.88821 A3 1.85185 -0.00005 -0.00264 0.00670 0.00400 1.85586 A4 1.91375 0.00165 0.00493 0.00202 0.00510 1.91885 A5 1.90662 -0.00159 -0.00200 -0.02662 -0.02877 1.87785 A6 1.89568 0.00305 0.00730 0.06186 0.06839 1.96408 A7 1.98168 -0.00276 -0.00961 -0.02874 -0.03877 1.94291 A8 1.87992 0.00087 0.00108 0.02414 0.02342 1.90333 A9 1.88415 -0.00096 -0.00074 -0.02771 -0.02771 1.85643 A10 1.91984 -0.00137 -0.00614 -0.00213 -0.00828 1.91156 A11 1.93263 0.00025 0.00123 0.00087 0.00210 1.93473 A12 1.92724 -0.00011 -0.00167 0.00117 -0.00052 1.92673 A13 1.89004 0.00069 0.00297 0.00209 0.00507 1.89511 A14 1.90009 0.00059 0.00336 -0.00153 0.00179 1.90188 A15 1.89316 -0.00001 0.00051 -0.00047 0.00004 1.89321 A16 2.13431 0.01164 -0.00537 0.06820 0.06283 2.19714 A17 1.99567 -0.01050 -0.03573 -0.01175 -0.04748 1.94819 A18 2.15319 -0.00114 0.04110 -0.05646 -0.01536 2.13783 A19 1.99326 -0.01893 -0.03561 -0.10219 -0.13779 1.85547 D1 -3.04307 -0.00256 -0.00673 -0.03700 -0.04431 -3.08737 D2 1.05813 0.00088 0.00339 0.01593 0.01910 1.07723 D3 -0.99300 0.00118 0.00126 0.02890 0.03090 -0.96210 D4 -1.03928 -0.00215 -0.00514 -0.03105 -0.03673 -1.07601 D5 3.06192 0.00130 0.00498 0.02188 0.02668 3.08859 D6 1.01079 0.00160 0.00285 0.03485 0.03847 1.04926 D7 1.03023 0.00254 0.00552 0.06247 0.06810 1.09833 D8 3.11870 0.00268 0.00605 0.06426 0.07040 -3.09408 D9 -1.06731 0.00275 0.00641 0.06500 0.07149 -0.99582 D10 -3.11498 -0.00024 -0.00014 0.00932 0.00929 -3.10569 D11 -1.02650 -0.00009 0.00039 0.01110 0.01159 -1.01491 D12 1.07067 -0.00002 0.00075 0.01184 0.01268 1.08335 D13 -1.02967 -0.00253 -0.00636 -0.02653 -0.03307 -1.06275 D14 1.05880 -0.00239 -0.00583 -0.02475 -0.03077 1.02803 D15 -3.12721 -0.00231 -0.00548 -0.02401 -0.02969 3.12628 D16 2.11155 -0.00047 -0.00145 0.01251 0.01147 2.12302 D17 -1.03568 -0.00052 -0.00145 0.00977 0.00872 -1.02696 D18 -0.03037 0.00050 0.00048 0.04962 0.04992 0.01955 D19 3.10559 0.00044 0.00049 0.04689 0.04716 -3.13043 D20 -2.11325 0.00176 0.00574 0.05599 0.06153 -2.05172 D21 1.02270 0.00170 0.00575 0.05325 0.05878 1.08148 D22 3.13162 -0.00035 -0.00047 -0.00847 -0.00899 3.12263 D23 -0.01568 -0.00036 -0.00060 -0.01078 -0.01134 -0.02702 Item Value Threshold Converged? Maximum Force 0.041894 0.002500 NO RMS Force 0.008518 0.001667 NO Maximum Displacement 0.129457 0.010000 NO RMS Displacement 0.038781 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.483470 0.000000 3 C 2.460815 1.521580 0.000000 4 C 2.423563 1.519875 2.511352 0.000000 5 O 3.408972 2.440547 2.819424 1.216204 0.000000 6 O 2.788175 2.363123 3.693363 1.334134 2.236545 7 H 1.018969 2.055456 3.343094 2.623135 3.747599 8 H 1.018637 2.044890 2.655543 3.308602 4.271079 9 H 2.165232 1.108029 2.154916 2.118203 3.089884 10 H 2.726007 2.152020 1.096028 3.457022 3.901302 11 H 3.416860 2.166702 1.093235 2.754952 2.753868 12 H 2.690857 2.160717 1.092937 2.778955 2.813730 13 H 3.655052 3.195493 4.368606 1.859789 2.262951 6 7 8 9 10 6 O 0.000000 7 H 2.463313 0.000000 8 H 3.704655 1.630858 0.000000 9 H 2.613161 2.422240 2.439717 0.000000 10 H 4.503108 3.635369 2.489016 2.484351 0.000000 11 H 3.997307 4.190535 3.664959 2.489829 1.777662 12 H 4.005112 3.639180 2.991215 3.068917 1.781736 13 H 0.974131 3.343573 4.614390 3.490607 5.277571 11 12 13 11 H 0.000000 12 H 1.773938 0.000000 13 H 4.544306 4.556364 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.020344 1.330180 -0.475031 2 6 0 0.654849 0.169322 0.373204 3 6 0 1.610413 -0.985607 0.111963 4 6 0 -0.777640 -0.211937 0.037593 5 8 0 -1.150405 -1.296136 -0.368254 6 8 0 -1.618999 0.801110 0.251517 7 1 0 0.405222 2.111362 -0.252147 8 1 0 1.961692 1.625405 -0.221402 9 1 0 0.668164 0.412362 1.454168 10 1 0 2.626925 -0.691785 0.397705 11 1 0 1.325480 -1.865788 0.694421 12 1 0 1.602743 -1.254067 -0.947462 13 1 0 -2.503130 0.480793 -0.002729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0862960 3.2596903 2.1924823 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4104359054 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734915478 A.U. after 13 cycles Convg = 0.3118D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018164091 RMS 0.002800662 Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.87D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00745 0.01365 0.01997 0.03991 Eigenvalues --- 0.04606 0.04928 0.05052 0.05513 0.05625 Eigenvalues --- 0.06813 0.15540 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16553 0.17268 0.17949 0.23674 Eigenvalues --- 0.27716 0.29544 0.34393 0.34532 0.34554 Eigenvalues --- 0.34569 0.34821 0.37077 0.43902 0.43945 Eigenvalues --- 0.60230 0.83341 1.018991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.914 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.18022 -0.18022 Cosine: 0.914 > 0.500 Length: 1.094 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01632839 RMS(Int)= 0.00020767 Iteration 2 RMS(Cart)= 0.00020551 RMS(Int)= 0.00008451 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80335 -0.00431 -0.00047 -0.01405 -0.01453 2.78882 R2 1.92557 0.00008 -0.00065 0.00046 -0.00019 1.92538 R3 1.92494 0.00065 -0.00029 0.00182 0.00152 1.92647 R4 2.87537 0.00187 -0.00348 0.00950 0.00603 2.88140 R5 2.87215 0.00299 0.00978 0.00584 0.01562 2.88777 R6 2.09387 -0.00103 0.00129 -0.00401 -0.00272 2.09115 R7 2.07119 0.00011 0.00059 0.00017 0.00076 2.07195 R8 2.06591 0.00005 0.00003 0.00017 0.00020 2.06612 R9 2.06535 -0.00002 0.00010 -0.00012 -0.00002 2.06534 R10 2.29829 -0.00698 -0.00591 -0.00594 -0.01186 2.28643 R11 2.52115 0.01816 0.01207 0.02091 0.03298 2.55412 R12 1.84084 0.00197 0.00868 0.00169 0.01037 1.85121 A1 1.90299 0.00033 0.00068 0.00380 0.00446 1.90745 A2 1.88821 0.00075 0.00030 0.00729 0.00756 1.89577 A3 1.85586 -0.00011 0.00072 0.00352 0.00419 1.86004 A4 1.91885 0.00064 0.00092 0.00602 0.00660 1.92545 A5 1.87785 -0.00021 -0.00519 0.00249 -0.00272 1.87513 A6 1.96408 -0.00015 0.01233 -0.00872 0.00343 1.96751 A7 1.94291 -0.00015 -0.00699 0.00449 -0.00256 1.94035 A8 1.90333 0.00007 0.00422 -0.00021 0.00366 1.90699 A9 1.85643 -0.00023 -0.00499 -0.00432 -0.00917 1.84726 A10 1.91156 0.00150 -0.00149 0.01275 0.01125 1.92281 A11 1.93473 0.00012 0.00038 0.00087 0.00124 1.93597 A12 1.92673 -0.00059 -0.00009 -0.00505 -0.00514 1.92159 A13 1.89511 -0.00068 0.00091 -0.00405 -0.00316 1.89195 A14 1.90188 -0.00052 0.00032 -0.00461 -0.00427 1.89761 A15 1.89321 0.00014 0.00001 -0.00015 -0.00015 1.89306 A16 2.19714 0.00070 0.01132 -0.00140 0.00992 2.20706 A17 1.94819 -0.00084 -0.00856 -0.00011 -0.00867 1.93952 A18 2.13783 0.00014 -0.00277 0.00149 -0.00128 2.13655 A19 1.85547 0.00093 -0.02483 0.01955 -0.00529 1.85018 D1 -3.08737 -0.00029 -0.00798 0.00783 -0.00028 -3.08765 D2 1.07723 -0.00035 0.00344 -0.00276 0.00063 1.07786 D3 -0.96210 0.00015 0.00557 0.00589 0.01159 -0.95051 D4 -1.07601 0.00015 -0.00662 0.01790 0.01119 -1.06482 D5 3.08859 0.00009 0.00481 0.00732 0.01210 3.10069 D6 1.04926 0.00059 0.00693 0.01596 0.02306 1.07232 D7 1.09833 -0.00003 0.01227 -0.02104 -0.00876 1.08957 D8 -3.09408 0.00016 0.01269 -0.01733 -0.00462 -3.09870 D9 -0.99582 0.00003 0.01288 -0.02028 -0.00737 -1.00319 D10 -3.10569 0.00002 0.00167 -0.01119 -0.00950 -3.11518 D11 -1.01491 0.00021 0.00209 -0.00748 -0.00536 -1.02027 D12 1.08335 0.00008 0.00228 -0.01042 -0.00811 1.07524 D13 -1.06275 -0.00031 -0.00596 -0.01396 -0.01997 -1.08272 D14 1.02803 -0.00012 -0.00555 -0.01025 -0.01584 1.01219 D15 3.12628 -0.00025 -0.00535 -0.01320 -0.01858 3.10770 D16 2.12302 0.00068 0.00207 0.03155 0.03369 2.15671 D17 -1.02696 0.00062 0.00157 0.02824 0.02987 -0.99709 D18 0.01955 0.00012 0.00900 0.01987 0.02885 0.04840 D19 -3.13043 0.00006 0.00850 0.01656 0.02503 -3.10540 D20 -2.05172 0.00026 0.01109 0.02028 0.03134 -2.02037 D21 1.08148 0.00020 0.01059 0.01697 0.02753 1.10901 D22 3.12263 -0.00014 -0.00162 -0.00240 -0.00404 3.11859 D23 -0.02702 -0.00020 -0.00204 -0.00559 -0.00761 -0.03464 Item Value Threshold Converged? Maximum Force 0.018164 0.002500 NO RMS Force 0.002801 0.001667 NO Maximum Displacement 0.057377 0.010000 NO RMS Displacement 0.016386 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475782 0.000000 3 C 2.462864 1.524769 0.000000 4 C 2.421717 1.528140 2.518601 0.000000 5 O 3.417174 2.448752 2.834125 1.209929 0.000000 6 O 2.772065 2.377148 3.711918 1.351585 2.245871 7 H 1.018870 2.051684 3.346603 2.622495 3.751909 8 H 1.019442 2.043992 2.659201 3.313211 4.282651 9 H 2.159741 1.106588 2.159335 2.117286 3.078774 10 H 2.736711 2.163310 1.096429 3.470993 3.917533 11 H 3.417026 2.170484 1.093341 2.763668 2.765561 12 H 2.695033 2.159804 1.092928 2.776119 2.828050 13 H 3.646994 3.212799 4.390183 1.875282 2.271966 6 7 8 9 10 6 O 0.000000 7 H 2.439704 0.000000 8 H 3.698171 1.633978 0.000000 9 H 2.626180 2.417169 2.449485 0.000000 10 H 4.528231 3.649008 2.502223 2.507071 0.000000 11 H 4.025912 4.191981 3.668211 2.490588 1.776051 12 H 4.009354 3.642928 2.995042 3.069187 1.779336 13 H 0.979620 3.330010 4.613851 3.504492 5.304971 11 12 13 11 H 0.000000 12 H 1.773922 0.000000 13 H 4.576095 4.562998 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.001219 1.341451 -0.461116 2 6 0 0.661172 0.172019 0.372388 3 6 0 1.629920 -0.973142 0.098428 4 6 0 -0.775023 -0.227645 0.036494 5 8 0 -1.148232 -1.312611 -0.347555 6 8 0 -1.626846 0.802432 0.236793 7 1 0 0.377567 2.112984 -0.228972 8 1 0 1.943923 1.647821 -0.222981 9 1 0 0.665262 0.402637 1.454671 10 1 0 2.650405 -0.678191 0.370038 11 1 0 1.360784 -1.859603 0.679074 12 1 0 1.611090 -1.235362 -0.962411 13 1 0 -2.513359 0.473600 -0.019370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0701542 3.2553301 2.1762797 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9321940341 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.735490173 A.U. after 11 cycles Convg = 0.8808D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005386715 RMS 0.000927793 Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00746 0.01248 0.01987 0.03987 Eigenvalues --- 0.04441 0.04876 0.05023 0.05516 0.05580 Eigenvalues --- 0.06921 0.15726 0.16000 0.16000 0.16019 Eigenvalues --- 0.16088 0.16625 0.17423 0.17863 0.23032 Eigenvalues --- 0.27781 0.29462 0.34010 0.34516 0.34559 Eigenvalues --- 0.34633 0.34895 0.37703 0.43886 0.43988 Eigenvalues --- 0.55529 0.80261 1.010551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.21329 -0.21385 0.00847 -0.00790 Cosine: 0.995 > 0.710 Length: 0.958 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01011813 RMS(Int)= 0.00008617 Iteration 2 RMS(Cart)= 0.00009699 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78882 -0.00131 -0.00290 -0.00318 -0.00608 2.78274 R2 1.92538 -0.00026 -0.00007 -0.00075 -0.00082 1.92457 R3 1.92647 -0.00022 0.00028 -0.00075 -0.00047 1.92600 R4 2.88140 -0.00027 0.00103 -0.00197 -0.00094 2.88045 R5 2.88777 -0.00097 0.00386 -0.00384 0.00003 2.88779 R6 2.09115 0.00006 -0.00043 0.00051 0.00008 2.09123 R7 2.07195 -0.00023 0.00020 -0.00082 -0.00062 2.07133 R8 2.06612 -0.00002 0.00006 -0.00008 -0.00003 2.06609 R9 2.06534 0.00018 -0.00000 0.00062 0.00062 2.06595 R10 2.28643 -0.00034 -0.00235 -0.00021 -0.00256 2.28387 R11 2.55412 0.00539 0.00808 0.00434 0.01243 2.56655 R12 1.85121 -0.00334 0.00320 -0.00591 -0.00271 1.84850 A1 1.90745 0.00025 0.00111 0.00255 0.00364 1.91109 A2 1.89577 0.00030 0.00168 0.00272 0.00438 1.90015 A3 1.86004 -0.00003 0.00083 0.00245 0.00323 1.86328 A4 1.92545 0.00001 0.00153 0.00026 0.00178 1.92723 A5 1.87513 0.00068 -0.00061 0.00584 0.00524 1.88037 A6 1.96751 -0.00002 0.00087 0.00333 0.00419 1.97170 A7 1.94035 -0.00067 -0.00076 -0.00511 -0.00588 1.93447 A8 1.90699 0.00006 0.00079 -0.00228 -0.00154 1.90546 A9 1.84726 -0.00008 -0.00196 -0.00218 -0.00417 1.84310 A10 1.92281 -0.00021 0.00225 -0.00317 -0.00092 1.92189 A11 1.93597 -0.00012 0.00029 -0.00090 -0.00061 1.93537 A12 1.92159 0.00012 -0.00114 0.00180 0.00067 1.92226 A13 1.89195 0.00012 -0.00060 0.00071 0.00010 1.89205 A14 1.89761 0.00002 -0.00083 0.00028 -0.00055 1.89706 A15 1.89306 0.00007 -0.00002 0.00134 0.00132 1.89438 A16 2.20706 0.00005 0.00195 0.00100 0.00295 2.21000 A17 1.93952 -0.00061 -0.00270 -0.00222 -0.00492 1.93459 A18 2.13655 0.00057 0.00074 0.00116 0.00189 2.13844 A19 1.85018 0.00057 -0.00192 0.00247 0.00055 1.85073 D1 -3.08765 -0.00030 -0.00020 -0.00672 -0.00694 -3.09459 D2 1.07786 0.00009 0.00021 -0.00430 -0.00410 1.07375 D3 -0.95051 -0.00023 0.00248 -0.00713 -0.00465 -0.95516 D4 -1.06482 -0.00003 0.00228 -0.00092 0.00137 -1.06345 D5 3.10069 0.00035 0.00269 0.00151 0.00421 3.10490 D6 1.07232 0.00004 0.00497 -0.00132 0.00366 1.07598 D7 1.08957 -0.00011 -0.00177 0.01002 0.00825 1.09782 D8 -3.09870 -0.00017 -0.00088 0.00826 0.00739 -3.09131 D9 -1.00319 -0.00008 -0.00146 0.01054 0.00909 -0.99411 D10 -3.11518 0.00032 -0.00203 0.01423 0.01219 -3.10300 D11 -1.02027 0.00026 -0.00114 0.01247 0.01133 -1.00895 D12 1.07524 0.00035 -0.00172 0.01474 0.01302 1.08826 D13 -1.08272 -0.00013 -0.00440 0.00720 0.00280 -1.07992 D14 1.01219 -0.00019 -0.00350 0.00544 0.00194 1.01413 D15 3.10770 -0.00010 -0.00408 0.00772 0.00364 3.11134 D16 2.15671 0.00019 0.00714 0.01739 0.02453 2.18124 D17 -0.99709 0.00009 0.00633 0.01179 0.01813 -0.97897 D18 0.04840 0.00014 0.00614 0.01638 0.02253 0.07093 D19 -3.10540 0.00004 0.00532 0.01079 0.01612 -3.08928 D20 -2.02037 0.00047 0.00679 0.02313 0.02991 -1.99047 D21 1.10901 0.00037 0.00598 0.01754 0.02350 1.13251 D22 3.11859 0.00003 -0.00087 0.00238 0.00151 3.12010 D23 -0.03464 -0.00007 -0.00163 -0.00294 -0.00457 -0.03921 Item Value Threshold Converged? Maximum Force 0.005387 0.002500 NO RMS Force 0.000928 0.001667 YES Maximum Displacement 0.053458 0.010000 NO RMS Displacement 0.010124 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472565 0.000000 3 C 2.461355 1.524270 0.000000 4 C 2.423803 1.528154 2.513120 0.000000 5 O 3.427185 2.449376 2.829339 1.208572 0.000000 6 O 2.764727 2.378416 3.711178 1.358160 2.251724 7 H 1.018438 2.051039 3.346326 2.626222 3.760974 8 H 1.019194 2.044021 2.660791 3.316152 4.291268 9 H 2.159857 1.106631 2.157796 2.114124 3.066819 10 H 2.739033 2.161960 1.096102 3.466124 3.911965 11 H 3.414432 2.169598 1.093327 2.751161 2.743435 12 H 2.691279 2.160092 1.093256 2.776160 2.839738 13 H 3.642617 3.213461 4.388982 1.880309 2.279894 6 7 8 9 10 6 O 0.000000 7 H 2.431200 0.000000 8 H 3.694142 1.635399 0.000000 9 H 2.632588 2.422220 2.454798 0.000000 10 H 4.527775 3.652581 2.508352 2.503306 0.000000 11 H 4.024607 4.190819 3.671193 2.488973 1.775838 12 H 4.007971 3.639231 2.990372 3.068717 1.778987 13 H 0.978184 3.323875 4.611216 3.506157 5.303716 11 12 13 11 H 0.000000 12 H 1.775018 0.000000 13 H 4.571853 4.564237 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.004286 1.343940 -0.449828 2 6 0 0.661897 0.170599 0.371445 3 6 0 1.625541 -0.976052 0.088641 4 6 0 -0.773790 -0.230342 0.034840 5 8 0 -1.151238 -1.317950 -0.332974 6 8 0 -1.623685 0.811951 0.224317 7 1 0 0.380682 2.114959 -0.217742 8 1 0 1.947937 1.647818 -0.213319 9 1 0 0.663666 0.387621 1.456586 10 1 0 2.645284 -0.689777 0.370795 11 1 0 1.347651 -1.867905 0.656741 12 1 0 1.613149 -1.224212 -0.976005 13 1 0 -2.510866 0.486673 -0.028565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0583843 3.2685398 2.1719145 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9084129888 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.735585171 A.U. after 11 cycles Convg = 0.4154D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002150304 RMS 0.000378820 Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 6.60D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00740 0.00874 0.02003 0.04001 Eigenvalues --- 0.04370 0.04907 0.05006 0.05529 0.05583 Eigenvalues --- 0.06908 0.15711 0.15946 0.16000 0.16018 Eigenvalues --- 0.16036 0.16450 0.17401 0.18315 0.23925 Eigenvalues --- 0.27778 0.30630 0.33535 0.34542 0.34569 Eigenvalues --- 0.34692 0.35112 0.37477 0.43855 0.43960 Eigenvalues --- 0.59750 0.72972 1.007041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.52388 -0.43834 -0.11254 0.01803 0.00897 Cosine: 0.882 > 0.500 Length: 1.217 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01207769 RMS(Int)= 0.00012509 Iteration 2 RMS(Cart)= 0.00015203 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78274 -0.00047 -0.00458 0.00021 -0.00437 2.77837 R2 1.92457 -0.00012 -0.00032 -0.00036 -0.00067 1.92390 R3 1.92600 -0.00020 -0.00002 -0.00075 -0.00077 1.92522 R4 2.88045 0.00041 0.00084 0.00120 0.00204 2.88250 R5 2.88779 -0.00070 -0.00076 -0.00081 -0.00156 2.88623 R6 2.09123 0.00025 -0.00056 0.00161 0.00106 2.09229 R7 2.07133 0.00004 -0.00039 0.00046 0.00007 2.07140 R8 2.06609 -0.00009 -0.00002 -0.00037 -0.00039 2.06570 R9 2.06595 -0.00001 0.00030 -0.00018 0.00012 2.06608 R10 2.28387 0.00050 -0.00165 0.00109 -0.00056 2.28331 R11 2.56655 0.00097 0.00629 0.00098 0.00728 2.57383 R12 1.84850 -0.00215 -0.00298 -0.00106 -0.00404 1.84446 A1 1.91109 0.00010 0.00201 0.00081 0.00280 1.91389 A2 1.90015 -0.00004 0.00282 -0.00096 0.00184 1.90199 A3 1.86328 0.00003 0.00202 0.00040 0.00239 1.86567 A4 1.92723 -0.00016 0.00122 -0.00046 0.00083 1.92806 A5 1.88037 0.00022 0.00335 0.00201 0.00535 1.88572 A6 1.97170 0.00001 0.00044 0.00034 0.00082 1.97253 A7 1.93447 0.00016 -0.00198 0.00244 0.00044 1.93491 A8 1.90546 -0.00008 -0.00115 -0.00255 -0.00363 1.90183 A9 1.84310 -0.00013 -0.00220 -0.00165 -0.00389 1.83920 A10 1.92189 0.00002 0.00088 -0.00052 0.00035 1.92224 A11 1.93537 -0.00005 -0.00030 -0.00020 -0.00051 1.93486 A12 1.92226 0.00003 -0.00003 0.00012 0.00009 1.92234 A13 1.89205 0.00003 -0.00044 0.00079 0.00035 1.89240 A14 1.89706 -0.00003 -0.00079 0.00008 -0.00071 1.89635 A15 1.89438 0.00001 0.00066 -0.00023 0.00043 1.89481 A16 2.21000 -0.00001 0.00084 0.00046 0.00130 2.21130 A17 1.93459 0.00035 -0.00105 0.00051 -0.00054 1.93405 A18 2.13844 -0.00034 0.00016 -0.00091 -0.00076 2.13768 A19 1.85073 0.00039 0.00454 -0.00216 0.00239 1.85311 D1 -3.09459 0.00009 -0.00228 -0.00351 -0.00577 -3.10035 D2 1.07375 -0.00015 -0.00271 -0.00749 -0.01020 1.06356 D3 -0.95516 -0.00013 -0.00231 -0.00692 -0.00928 -0.96444 D4 -1.06345 0.00016 0.00281 -0.00313 -0.00028 -1.06373 D5 3.10490 -0.00008 0.00238 -0.00710 -0.00471 3.10018 D6 1.07598 -0.00006 0.00277 -0.00653 -0.00379 1.07219 D7 1.09782 -0.00015 0.00158 -0.00340 -0.00182 1.09600 D8 -3.09131 -0.00013 0.00141 -0.00289 -0.00148 -3.09279 D9 -0.99411 -0.00014 0.00202 -0.00323 -0.00121 -0.99532 D10 -3.10300 0.00012 0.00532 0.00037 0.00569 -3.09731 D11 -1.00895 0.00013 0.00515 0.00089 0.00603 -1.00292 D12 1.08826 0.00013 0.00576 0.00054 0.00630 1.09455 D13 -1.07992 0.00000 0.00083 -0.00175 -0.00091 -1.08083 D14 1.01413 0.00002 0.00066 -0.00124 -0.00057 1.01356 D15 3.11134 0.00001 0.00127 -0.00158 -0.00031 3.11103 D16 2.18124 0.00017 0.01546 0.01437 0.02982 2.21106 D17 -0.97897 0.00019 0.01186 0.01787 0.02971 -0.94925 D18 0.07093 0.00013 0.01291 0.01219 0.02511 0.09604 D19 -3.08928 0.00016 0.00930 0.01569 0.02500 -3.06428 D20 -1.99047 0.00022 0.01653 0.01491 0.03144 -1.95902 D21 1.13251 0.00025 0.01292 0.01841 0.03133 1.16385 D22 3.12010 0.00003 0.00070 0.00021 0.00091 3.12101 D23 -0.03921 0.00006 -0.00272 0.00356 0.00083 -0.03838 Item Value Threshold Converged? Maximum Force 0.002150 0.002500 YES RMS Force 0.000379 0.001667 YES Maximum Displacement 0.063292 0.010000 NO RMS Displacement 0.012080 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470253 0.000000 3 C 2.461080 1.525351 0.000000 4 C 2.426000 1.527328 2.513712 0.000000 5 O 3.439022 2.449145 2.831924 1.208274 0.000000 6 O 2.754443 2.380359 3.714346 1.362010 2.254432 7 H 1.018083 2.050662 3.347194 2.626865 3.768499 8 H 1.018784 2.042959 2.661808 3.317641 4.301106 9 H 2.158826 1.107190 2.156473 2.110808 3.054199 10 H 2.738904 2.163194 1.096137 3.466501 3.913665 11 H 3.413235 2.170034 1.093122 2.748877 2.734475 12 H 2.692404 2.161157 1.093322 2.780109 2.855948 13 H 3.636191 3.214127 4.391954 1.883725 2.284539 6 7 8 9 10 6 O 0.000000 7 H 2.417539 0.000000 8 H 3.685908 1.636237 0.000000 9 H 2.645217 2.426333 2.453658 0.000000 10 H 4.530876 3.654729 2.509748 2.502091 0.000000 11 H 4.032445 4.190933 3.671314 2.486283 1.775924 12 H 4.006237 3.639458 2.992568 3.068191 1.778614 13 H 0.976046 3.313461 4.605209 3.512453 5.306170 11 12 13 11 H 0.000000 12 H 1.775179 0.000000 13 H 4.577935 4.565200 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.004346 1.348768 -0.435543 2 6 0 0.662314 0.167026 0.369531 3 6 0 1.627218 -0.976917 0.074492 4 6 0 -0.773571 -0.232936 0.036370 5 8 0 -1.156329 -1.323997 -0.314353 6 8 0 -1.621161 0.819393 0.207445 7 1 0 0.377909 2.116174 -0.200688 8 1 0 1.946864 1.651825 -0.195258 9 1 0 0.665785 0.369025 1.458133 10 1 0 2.646943 -0.693531 0.359747 11 1 0 1.349066 -1.874560 0.632869 12 1 0 1.615639 -1.213406 -0.992884 13 1 0 -2.508476 0.496899 -0.040212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0523534 3.2771237 2.1644753 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.8495701075 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.735624329 A.U. after 10 cycles Convg = 0.9801D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001707773 RMS 0.000280546 Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 7.46D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00446 0.00777 0.02114 0.03992 Eigenvalues --- 0.04437 0.04750 0.04997 0.05532 0.05582 Eigenvalues --- 0.06899 0.15357 0.15985 0.16001 0.16022 Eigenvalues --- 0.16076 0.16678 0.17346 0.18387 0.24200 Eigenvalues --- 0.27838 0.30802 0.34093 0.34546 0.34563 Eigenvalues --- 0.34721 0.35900 0.36935 0.43894 0.44013 Eigenvalues --- 0.63801 0.81254 1.007551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.19847 0.04870 -0.28333 0.03008 -0.00058 DIIS coeff's: 0.00666 Cosine: 0.954 > 0.500 Length: 0.976 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01032493 RMS(Int)= 0.00010737 Iteration 2 RMS(Cart)= 0.00010459 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77837 0.00023 -0.00200 0.00009 -0.00191 2.77647 R2 1.92390 -0.00001 -0.00028 -0.00006 -0.00034 1.92355 R3 1.92522 -0.00001 -0.00028 -0.00007 -0.00035 1.92488 R4 2.88250 0.00001 0.00030 0.00070 0.00100 2.88349 R5 2.88623 -0.00050 -0.00167 -0.00063 -0.00230 2.88393 R6 2.09229 0.00022 0.00016 0.00086 0.00102 2.09330 R7 2.07140 -0.00001 -0.00022 0.00013 -0.00010 2.07130 R8 2.06570 -0.00001 -0.00010 -0.00008 -0.00019 2.06551 R9 2.06608 -0.00000 0.00017 -0.00006 0.00011 2.06619 R10 2.28331 0.00043 -0.00025 0.00039 0.00014 2.28345 R11 2.57383 -0.00171 0.00200 0.00007 0.00207 2.57590 R12 1.84446 -0.00036 -0.00299 0.00020 -0.00279 1.84167 A1 1.91389 -0.00004 0.00114 0.00010 0.00123 1.91512 A2 1.90199 -0.00011 0.00111 -0.00058 0.00052 1.90251 A3 1.86567 0.00005 0.00115 0.00020 0.00134 1.86701 A4 1.92806 -0.00014 0.00023 -0.00029 -0.00003 1.92803 A5 1.88572 0.00013 0.00267 0.00158 0.00425 1.88997 A6 1.97253 0.00002 0.00051 -0.00022 0.00030 1.97283 A7 1.93491 0.00005 -0.00084 0.00107 0.00022 1.93513 A8 1.90183 -0.00001 -0.00140 -0.00127 -0.00264 1.89919 A9 1.83920 -0.00004 -0.00129 -0.00081 -0.00211 1.83709 A10 1.92224 -0.00011 -0.00039 -0.00014 -0.00052 1.92172 A11 1.93486 -0.00002 -0.00033 0.00003 -0.00031 1.93456 A12 1.92234 0.00004 0.00041 -0.00013 0.00027 1.92262 A13 1.89240 0.00006 0.00012 0.00041 0.00053 1.89292 A14 1.89635 0.00002 -0.00020 -0.00014 -0.00035 1.89600 A15 1.89481 -0.00000 0.00041 -0.00001 0.00039 1.89520 A16 2.21130 -0.00014 0.00036 -0.00073 -0.00040 2.21090 A17 1.93405 0.00044 0.00001 0.00118 0.00118 1.93523 A18 2.13768 -0.00031 -0.00039 -0.00062 -0.00103 2.13665 A19 1.85311 -0.00018 0.00237 -0.00163 0.00074 1.85385 D1 -3.10035 0.00003 -0.00244 -0.00486 -0.00729 -3.10764 D2 1.06356 -0.00003 -0.00325 -0.00700 -0.01025 1.05331 D3 -0.96444 -0.00007 -0.00362 -0.00688 -0.01052 -0.97496 D4 -1.06373 0.00000 0.00021 -0.00490 -0.00468 -1.06840 D5 3.10018 -0.00006 -0.00060 -0.00704 -0.00764 3.09254 D6 1.07219 -0.00010 -0.00097 -0.00693 -0.00791 1.06428 D7 1.09600 -0.00007 0.00147 -0.00236 -0.00089 1.09511 D8 -3.09279 -0.00007 0.00115 -0.00192 -0.00077 -3.09356 D9 -0.99532 -0.00005 0.00170 -0.00201 -0.00030 -0.99563 D10 -3.09731 0.00004 0.00443 0.00012 0.00454 -3.09276 D11 -1.00292 0.00004 0.00411 0.00055 0.00466 -0.99825 D12 1.09455 0.00006 0.00467 0.00047 0.00513 1.09969 D13 -1.08083 0.00001 0.00157 -0.00100 0.00057 -1.08026 D14 1.01356 0.00001 0.00125 -0.00056 0.00069 1.01425 D15 3.11103 0.00002 0.00180 -0.00065 0.00116 3.11219 D16 2.21106 0.00020 0.01072 0.02118 0.03190 2.24296 D17 -0.94925 0.00001 0.00927 0.01109 0.02036 -0.92889 D18 0.09604 0.00025 0.00919 0.01987 0.02907 0.12510 D19 -3.06428 0.00006 0.00774 0.00978 0.01753 -3.04675 D20 -1.95902 0.00027 0.01201 0.02129 0.03330 -1.92573 D21 1.16385 0.00007 0.01056 0.01120 0.02176 1.18560 D22 3.12101 0.00017 0.00077 0.00711 0.00787 3.12888 D23 -0.03838 -0.00001 -0.00061 -0.00249 -0.00309 -0.04147 Item Value Threshold Converged? Maximum Force 0.001708 0.002500 YES RMS Force 0.000281 0.001667 YES Maximum Displacement 0.057619 0.010000 NO RMS Displacement 0.010325 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469243 0.000000 3 C 2.460666 1.525878 0.000000 4 C 2.427923 1.526108 2.513330 0.000000 5 O 3.450643 2.447849 2.832447 1.208349 0.000000 6 O 2.748861 2.381169 3.715014 1.363106 2.254840 7 H 1.017900 2.050480 3.347419 2.626024 3.774957 8 H 1.018600 2.042294 2.663696 3.318507 4.310530 9 H 2.158566 1.107727 2.155375 2.108508 3.041283 10 H 2.737831 2.163240 1.096086 3.465520 3.912973 11 H 3.412460 2.170204 1.093022 2.746447 2.723388 12 H 2.692634 2.161861 1.093380 2.782692 2.870489 13 H 3.635086 3.213460 4.391566 1.884114 2.285043 6 7 8 9 10 6 O 0.000000 7 H 2.408664 0.000000 8 H 3.680511 1.636754 0.000000 9 H 2.654658 2.430384 2.450854 0.000000 10 H 4.531461 3.655868 2.511096 2.499864 0.000000 11 H 4.035863 4.190849 3.672258 2.484629 1.776138 12 H 4.003549 3.638366 2.996078 3.067852 1.778399 13 H 0.974568 3.308769 4.603023 3.515252 5.305483 11 12 13 11 H 0.000000 12 H 1.775395 0.000000 13 H 4.577687 4.564797 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.009755 1.351331 -0.422762 2 6 0 0.662359 0.162628 0.367793 3 6 0 1.624977 -0.981248 0.062477 4 6 0 -0.773739 -0.231455 0.034131 5 8 0 -1.163260 -1.326209 -0.297372 6 8 0 -1.617483 0.827271 0.193046 7 1 0 0.381288 2.116534 -0.186933 8 1 0 1.950647 1.651878 -0.173885 9 1 0 0.666704 0.351522 1.459287 10 1 0 2.644699 -0.703227 0.352780 11 1 0 1.342960 -1.883706 0.610868 12 1 0 1.615432 -1.206320 -1.007444 13 1 0 -2.505651 0.505946 -0.047137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0504744 3.2844590 2.1588058 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.8459579167 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.735644531 A.U. after 11 cycles Convg = 0.7682D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002461052 RMS 0.000382407 Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 6.92D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00191 0.00239 0.00773 0.03103 0.03965 Eigenvalues --- 0.04442 0.04816 0.04950 0.05536 0.05585 Eigenvalues --- 0.06984 0.15552 0.15996 0.16008 0.16037 Eigenvalues --- 0.16108 0.17193 0.17340 0.18479 0.22971 Eigenvalues --- 0.28007 0.30812 0.34406 0.34537 0.34561 Eigenvalues --- 0.34714 0.35464 0.37362 0.43910 0.44084 Eigenvalues --- 0.58178 0.98723 1.078681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.27225 0.46417 -1.00216 0.14908 0.13446 DIIS coeff's: -0.01846 0.00065 Cosine: 0.923 > 0.500 Length: 1.036 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01565858 RMS(Int)= 0.00021496 Iteration 2 RMS(Cart)= 0.00024200 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77647 0.00053 -0.00049 -0.00017 -0.00066 2.77580 R2 1.92355 0.00007 -0.00041 0.00022 -0.00019 1.92336 R3 1.92488 0.00006 -0.00074 0.00053 -0.00021 1.92466 R4 2.88349 -0.00010 0.00100 -0.00025 0.00075 2.88424 R5 2.88393 -0.00008 -0.00269 -0.00054 -0.00323 2.88070 R6 2.09330 0.00007 0.00146 -0.00030 0.00116 2.09446 R7 2.07130 0.00001 0.00015 -0.00031 -0.00016 2.07114 R8 2.06551 0.00000 -0.00035 0.00016 -0.00019 2.06533 R9 2.06619 -0.00001 -0.00003 0.00015 0.00012 2.06631 R10 2.28345 0.00031 0.00109 -0.00037 0.00072 2.28417 R11 2.57590 -0.00246 -0.00012 -0.00084 -0.00096 2.57494 R12 1.84167 0.00094 -0.00345 0.00106 -0.00239 1.83927 A1 1.91512 -0.00009 0.00097 -0.00046 0.00052 1.91564 A2 1.90251 -0.00004 -0.00052 0.00066 0.00015 1.90265 A3 1.86701 -0.00000 0.00085 -0.00015 0.00073 1.86773 A4 1.92803 -0.00012 -0.00056 0.00012 -0.00049 1.92753 A5 1.88997 0.00009 0.00351 0.00205 0.00555 1.89552 A6 1.97283 0.00002 0.00038 -0.00029 0.00007 1.97291 A7 1.93513 0.00005 0.00157 -0.00100 0.00056 1.93569 A8 1.89919 0.00005 -0.00300 0.00038 -0.00264 1.89654 A9 1.83709 -0.00009 -0.00176 -0.00136 -0.00309 1.83400 A10 1.92172 -0.00008 -0.00109 -0.00002 -0.00110 1.92062 A11 1.93456 0.00000 -0.00040 0.00010 -0.00030 1.93425 A12 1.92262 0.00002 0.00055 -0.00014 0.00042 1.92303 A13 1.89292 0.00004 0.00083 0.00002 0.00085 1.89377 A14 1.89600 0.00002 0.00005 -0.00041 -0.00036 1.89565 A15 1.89520 -0.00000 0.00009 0.00043 0.00052 1.89572 A16 2.21090 -0.00015 0.00004 -0.00158 -0.00154 2.20936 A17 1.93523 0.00032 0.00147 0.00134 0.00281 1.93805 A18 2.13665 -0.00017 -0.00155 0.00023 -0.00132 2.13533 A19 1.85385 -0.00036 0.00005 -0.00022 -0.00017 1.85368 D1 -3.10764 0.00002 -0.00513 -0.00595 -0.01108 -3.11873 D2 1.05331 -0.00002 -0.00895 -0.00611 -0.01505 1.03826 D3 -0.97496 0.00002 -0.00926 -0.00558 -0.01482 -0.98978 D4 -1.06840 -0.00006 -0.00379 -0.00602 -0.00983 -1.07823 D5 3.09254 -0.00010 -0.00761 -0.00617 -0.01379 3.07875 D6 1.06428 -0.00006 -0.00793 -0.00564 -0.01357 1.05071 D7 1.09511 -0.00003 -0.00155 0.00057 -0.00098 1.09413 D8 -3.09356 -0.00003 -0.00148 0.00065 -0.00083 -3.09440 D9 -0.99563 -0.00002 -0.00127 0.00117 -0.00010 -0.99573 D10 -3.09276 0.00003 0.00346 0.00256 0.00603 -3.08674 D11 -0.99825 0.00004 0.00353 0.00264 0.00617 -0.99208 D12 1.09969 0.00005 0.00374 0.00316 0.00691 1.10659 D13 -1.08026 -0.00001 0.00049 0.00059 0.00107 -1.07919 D14 1.01425 -0.00001 0.00056 0.00067 0.00122 1.01547 D15 3.11219 -0.00000 0.00077 0.00119 0.00195 3.11414 D16 2.24296 0.00001 0.02041 0.01785 0.03827 2.28124 D17 -0.92889 0.00020 0.01928 0.01742 0.03672 -0.89217 D18 0.12510 0.00007 0.01794 0.01699 0.03492 0.16002 D19 -3.04675 0.00026 0.01682 0.01657 0.03337 -3.01338 D20 -1.92573 0.00003 0.02170 0.01783 0.03953 -1.88620 D21 1.18560 0.00022 0.02058 0.01740 0.03798 1.22358 D22 3.12888 -0.00000 0.00272 0.00269 0.00541 3.13429 D23 -0.04147 0.00017 0.00167 0.00225 0.00393 -0.03754 Item Value Threshold Converged? Maximum Force 0.002461 0.002500 YES RMS Force 0.000382 0.001667 YES Maximum Displacement 0.081527 0.010000 NO RMS Displacement 0.015649 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468892 0.000000 3 C 2.460287 1.526274 0.000000 4 C 2.431097 1.524399 2.512736 0.000000 5 O 3.464879 2.445678 2.832656 1.208731 0.000000 6 O 2.737589 2.381610 3.713723 1.362598 2.253904 7 H 1.017799 2.050452 3.347487 2.624189 3.781417 8 H 1.018488 2.042005 2.667660 3.319935 4.322150 9 H 2.158787 1.108341 2.154212 2.105078 3.024696 10 H 2.736016 2.162723 1.096001 3.463870 3.911343 11 H 3.411907 2.170263 1.092923 2.743320 2.709519 12 H 2.692685 2.162562 1.093446 2.786173 2.888365 13 H 3.629929 3.211935 4.388418 1.882647 2.282909 6 7 8 9 10 6 O 0.000000 7 H 2.392628 0.000000 8 H 3.669961 1.637023 0.000000 9 H 2.671245 2.435793 2.446268 0.000000 10 H 4.530480 3.657065 2.513814 2.496847 0.000000 11 H 4.040463 4.190707 3.674755 2.483088 1.776532 12 H 3.994562 3.636210 3.002704 3.067564 1.778154 13 H 0.973301 3.298852 4.596903 3.523177 5.302521 11 12 13 11 H 0.000000 12 H 1.775701 0.000000 13 H 4.577070 4.557792 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.015534 1.355044 -0.404477 2 6 0 0.662859 0.155729 0.366826 3 6 0 1.621426 -0.987059 0.043253 4 6 0 -0.774480 -0.229806 0.036356 5 8 0 -1.172723 -1.328192 -0.273454 6 8 0 -1.610540 0.837759 0.170457 7 1 0 0.383847 2.116285 -0.164895 8 1 0 1.953860 1.653191 -0.143767 9 1 0 0.671143 0.326316 1.461929 10 1 0 2.641799 -0.716233 0.337720 11 1 0 1.336038 -1.896687 0.577679 12 1 0 1.611586 -1.195212 -1.030152 13 1 0 -2.499743 0.517316 -0.061810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0487481 3.2974984 2.1530079 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.8989581260 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.735669817 A.U. after 11 cycles Convg = 0.8502D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002179952 RMS 0.000430879 Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 9.72D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00138 0.00234 0.00773 0.03262 0.03930 Eigenvalues --- 0.04359 0.04892 0.05118 0.05539 0.05591 Eigenvalues --- 0.06955 0.15775 0.15997 0.16020 0.16051 Eigenvalues --- 0.16161 0.17097 0.17405 0.18411 0.21927 Eigenvalues --- 0.27950 0.30801 0.33877 0.34546 0.34571 Eigenvalues --- 0.34724 0.35147 0.38786 0.43903 0.44156 Eigenvalues --- 0.54046 1.00250 1.181871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.04303 -1.80102 -1.48402 1.13881 0.28852 DIIS coeff's: -0.19748 0.02067 -0.00851 Cosine: 0.923 > 0.500 Length: 1.992 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02346937 RMS(Int)= 0.00049586 Iteration 2 RMS(Cart)= 0.00052978 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77580 0.00044 0.00179 -0.00070 0.00109 2.77689 R2 1.92336 0.00008 0.00042 -0.00028 0.00014 1.92350 R3 1.92466 0.00010 0.00074 -0.00055 0.00020 1.92486 R4 2.88424 -0.00011 0.00040 -0.00025 0.00015 2.88439 R5 2.88070 0.00062 -0.00238 0.00217 -0.00021 2.88048 R6 2.09446 -0.00006 0.00087 -0.00022 0.00065 2.09511 R7 2.07114 0.00004 -0.00023 0.00021 -0.00002 2.07113 R8 2.06533 0.00000 0.00010 -0.00033 -0.00022 2.06510 R9 2.06631 -0.00002 0.00006 -0.00001 0.00005 2.06636 R10 2.28417 0.00008 0.00084 0.00035 0.00119 2.28536 R11 2.57494 -0.00218 -0.00531 -0.00092 -0.00623 2.56870 R12 1.83927 0.00210 0.00216 0.00034 0.00250 1.84177 A1 1.91564 -0.00005 -0.00155 0.00106 -0.00049 1.91515 A2 1.90265 -0.00006 -0.00086 -0.00041 -0.00127 1.90138 A3 1.86773 -0.00002 -0.00084 -0.00027 -0.00112 1.86662 A4 1.92753 -0.00002 -0.00095 0.00014 -0.00079 1.92675 A5 1.89552 -0.00001 0.00497 0.00122 0.00621 1.90173 A6 1.97291 0.00000 -0.00123 0.00093 -0.00031 1.97260 A7 1.93569 0.00000 0.00100 -0.00085 0.00018 1.93587 A8 1.89654 0.00005 -0.00095 -0.00079 -0.00174 1.89480 A9 1.83400 -0.00002 -0.00295 -0.00072 -0.00366 1.83034 A10 1.92062 0.00003 -0.00070 0.00039 -0.00031 1.92031 A11 1.93425 0.00003 0.00024 -0.00012 0.00011 1.93437 A12 1.92303 -0.00006 -0.00025 -0.00037 -0.00062 1.92241 A13 1.89377 -0.00002 0.00085 0.00008 0.00093 1.89470 A14 1.89565 0.00000 -0.00060 -0.00014 -0.00074 1.89490 A15 1.89572 0.00001 0.00048 0.00017 0.00064 1.89637 A16 2.20936 -0.00018 -0.00423 0.00020 -0.00404 2.20532 A17 1.93805 0.00017 0.00524 -0.00029 0.00493 1.94298 A18 2.13533 0.00001 -0.00115 0.00006 -0.00111 2.13422 A19 1.85368 -0.00034 -0.00343 0.00162 -0.00181 1.85188 D1 -3.11873 0.00000 -0.01622 -0.00009 -0.01632 -3.13504 D2 1.03826 0.00002 -0.02016 0.00008 -0.02009 1.01817 D3 -0.98978 0.00006 -0.01902 -0.00035 -0.01937 -1.00915 D4 -1.07823 -0.00009 -0.01862 -0.00005 -0.01868 -1.09691 D5 3.07875 -0.00007 -0.02257 0.00012 -0.02244 3.05631 D6 1.05071 -0.00004 -0.02142 -0.00031 -0.02172 1.02898 D7 1.09413 0.00001 -0.00311 0.00103 -0.00208 1.09205 D8 -3.09440 0.00003 -0.00236 0.00132 -0.00105 -3.09545 D9 -0.99573 0.00002 -0.00177 0.00120 -0.00058 -0.99630 D10 -3.08674 -0.00002 0.00321 0.00211 0.00532 -3.08142 D11 -0.99208 -0.00000 0.00396 0.00239 0.00635 -0.98573 D12 1.10659 -0.00001 0.00455 0.00227 0.00682 1.11342 D13 -1.07919 -0.00002 -0.00029 0.00031 0.00002 -1.07917 D14 1.01547 0.00000 0.00046 0.00059 0.00105 1.01652 D15 3.11414 -0.00001 0.00105 0.00048 0.00152 3.11566 D16 2.28124 0.00007 0.05241 0.00691 0.05930 2.34054 D17 -0.89217 0.00009 0.04657 0.00586 0.05242 -0.83975 D18 0.16002 0.00010 0.04962 0.00646 0.05608 0.21610 D19 -3.01338 0.00012 0.04378 0.00541 0.04920 -2.96418 D20 -1.88620 0.00006 0.05188 0.00823 0.06011 -1.82609 D21 1.22358 0.00007 0.04605 0.00718 0.05324 1.27681 D22 3.13429 0.00006 0.01102 0.00125 0.01228 -3.13661 D23 -0.03754 0.00008 0.00543 0.00025 0.00566 -0.03188 Item Value Threshold Converged? Maximum Force 0.002180 0.002500 YES RMS Force 0.000431 0.001667 YES Maximum Displacement 0.120906 0.010000 NO RMS Displacement 0.023441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469469 0.000000 3 C 2.460149 1.526352 0.000000 4 C 2.436878 1.524287 2.512865 0.000000 5 O 3.486410 2.443671 2.833943 1.209361 0.000000 6 O 2.723098 2.382874 3.709703 1.359300 2.250821 7 H 1.017874 2.050678 3.347428 2.621952 3.791071 8 H 1.018593 2.041708 2.674933 3.323065 4.339472 9 H 2.159348 1.108683 2.153236 2.102389 3.000530 10 H 2.734391 2.162559 1.095993 3.463655 3.909952 11 H 3.411962 2.170323 1.092805 2.740759 2.691192 12 H 2.691969 2.162199 1.093471 2.789054 2.913527 13 H 3.627672 3.212759 4.383711 1.879514 2.277396 6 7 8 9 10 6 O 0.000000 7 H 2.372420 0.000000 8 H 3.656135 1.636491 0.000000 9 H 2.696228 2.442405 2.438196 0.000000 10 H 4.529105 3.659718 2.520037 2.495300 0.000000 11 H 4.045102 4.190702 3.679603 2.482202 1.777025 12 H 3.976082 3.631836 3.014440 3.066718 1.777693 13 H 0.974623 3.290947 4.592743 3.537115 5.300187 11 12 13 11 H 0.000000 12 H 1.776037 0.000000 13 H 4.575193 4.544418 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.028433 1.358404 -0.377215 2 6 0 0.664971 0.144178 0.366351 3 6 0 1.613241 -0.998918 0.014405 4 6 0 -0.777194 -0.224484 0.038179 5 8 0 -1.190351 -1.327200 -0.237268 6 8 0 -1.597886 0.854631 0.136523 7 1 0 0.394089 2.115235 -0.130474 8 1 0 1.962907 1.650744 -0.096457 9 1 0 0.678701 0.288453 1.465521 10 1 0 2.636446 -0.742967 0.312297 11 1 0 1.321146 -1.918253 0.527949 12 1 0 1.599687 -1.181105 -1.063697 13 1 0 -2.492216 0.534965 -0.082284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0475609 3.3130136 2.1449030 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9505153023 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.735701471 A.U. after 12 cycles Convg = 0.3509D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000934373 RMS 0.000163578 Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+01 RLast= 1.45D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00124 0.00235 0.00775 0.03307 0.03909 Eigenvalues --- 0.04300 0.04883 0.05129 0.05539 0.05597 Eigenvalues --- 0.06899 0.15900 0.15997 0.16025 0.16048 Eigenvalues --- 0.16198 0.17128 0.17454 0.18531 0.21515 Eigenvalues --- 0.27954 0.31317 0.33734 0.34549 0.34575 Eigenvalues --- 0.34760 0.35177 0.40727 0.43864 0.44072 Eigenvalues --- 0.50191 0.88972 1.015781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.63305 -1.36184 0.44430 0.61869 -0.18409 DIIS coeff's: -0.16863 0.01655 0.00181 0.00015 Cosine: 0.890 > 0.500 Length: 1.593 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00601216 RMS(Int)= 0.00003255 Iteration 2 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77689 -0.00008 -0.00039 -0.00031 -0.00070 2.77620 R2 1.92350 0.00002 -0.00001 0.00002 0.00001 1.92351 R3 1.92486 0.00004 0.00002 0.00009 0.00011 1.92497 R4 2.88439 0.00002 -0.00026 0.00049 0.00022 2.88461 R5 2.88048 0.00063 0.00195 0.00050 0.00245 2.88294 R6 2.09511 -0.00007 -0.00033 0.00016 -0.00016 2.09495 R7 2.07113 0.00002 0.00004 0.00002 0.00007 2.07119 R8 2.06510 0.00000 -0.00009 0.00002 -0.00006 2.06504 R9 2.06636 0.00001 0.00004 0.00005 0.00009 2.06645 R10 2.28536 -0.00002 -0.00010 0.00008 -0.00002 2.28534 R11 2.56870 -0.00015 -0.00030 -0.00021 -0.00051 2.56819 R12 1.84177 0.00093 0.00206 -0.00018 0.00187 1.84364 A1 1.91515 0.00002 0.00035 -0.00003 0.00031 1.91546 A2 1.90138 0.00002 0.00007 0.00009 0.00015 1.90153 A3 1.86662 -0.00002 -0.00042 0.00040 -0.00003 1.86659 A4 1.92675 0.00003 0.00028 -0.00014 0.00016 1.92691 A5 1.90173 0.00000 0.00136 -0.00012 0.00124 1.90297 A6 1.97260 0.00000 0.00037 0.00026 0.00064 1.97324 A7 1.93587 -0.00007 -0.00096 -0.00002 -0.00100 1.93487 A8 1.89480 0.00004 0.00002 0.00031 0.00032 1.89512 A9 1.83034 -0.00001 -0.00116 -0.00030 -0.00148 1.82886 A10 1.92031 0.00005 0.00055 -0.00010 0.00045 1.92076 A11 1.93437 -0.00000 0.00009 -0.00017 -0.00008 1.93428 A12 1.92241 -0.00001 -0.00055 0.00045 -0.00009 1.92232 A13 1.89470 -0.00002 0.00000 0.00002 0.00002 1.89473 A14 1.89490 -0.00002 -0.00036 -0.00010 -0.00046 1.89444 A15 1.89637 0.00000 0.00026 -0.00011 0.00015 1.89652 A16 2.20532 -0.00016 -0.00075 -0.00053 -0.00128 2.20404 A17 1.94298 -0.00011 0.00009 0.00011 0.00020 1.94318 A18 2.13422 0.00027 0.00061 0.00042 0.00104 2.13526 A19 1.85188 -0.00004 0.00004 -0.00035 -0.00031 1.85156 D1 -3.13504 -0.00004 -0.00305 0.00111 -0.00194 -3.13699 D2 1.01817 0.00003 -0.00291 0.00130 -0.00161 1.01656 D3 -1.00915 0.00004 -0.00254 0.00159 -0.00096 -1.01011 D4 -1.09691 -0.00003 -0.00335 0.00162 -0.00171 -1.09862 D5 3.05631 0.00003 -0.00320 0.00182 -0.00138 3.05493 D6 1.02898 0.00004 -0.00283 0.00211 -0.00073 1.02826 D7 1.09205 0.00002 0.00031 0.00099 0.00130 1.09335 D8 -3.09545 0.00003 0.00072 0.00085 0.00157 -3.09388 D9 -0.99630 0.00002 0.00074 0.00090 0.00164 -0.99466 D10 -3.08142 0.00000 0.00157 0.00073 0.00230 -3.07912 D11 -0.98573 0.00001 0.00199 0.00059 0.00257 -0.98316 D12 1.11342 0.00000 0.00201 0.00063 0.00264 1.11606 D13 -1.07917 -0.00003 -0.00038 0.00054 0.00017 -1.07901 D14 1.01652 -0.00002 0.00004 0.00040 0.00044 1.01695 D15 3.11566 -0.00003 0.00006 0.00044 0.00051 3.11617 D16 2.34054 0.00001 0.01358 0.00096 0.01454 2.35508 D17 -0.83975 0.00004 0.01271 0.00082 0.01353 -0.82622 D18 0.21610 0.00001 0.01292 0.00123 0.01416 0.23027 D19 -2.96418 0.00004 0.01206 0.00109 0.01316 -2.95103 D20 -1.82609 0.00000 0.01407 0.00105 0.01511 -1.81098 D21 1.27681 0.00003 0.01321 0.00090 0.01410 1.29091 D22 -3.13661 -0.00000 0.00222 0.00001 0.00223 -3.13438 D23 -0.03188 0.00001 0.00135 -0.00015 0.00121 -0.03067 Item Value Threshold Converged? Maximum Force 0.000934 0.002500 YES RMS Force 0.000164 0.001667 YES Maximum Displacement 0.031431 0.010000 NO RMS Displacement 0.006013 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469100 0.000000 3 C 2.460081 1.526470 0.000000 4 C 2.438724 1.525584 2.513165 0.000000 5 O 3.491664 2.444075 2.834142 1.209351 0.000000 6 O 2.719205 2.383920 3.708797 1.359027 2.251210 7 H 1.017879 2.050571 3.347518 2.623328 3.795128 8 H 1.018653 2.041528 2.675779 3.324846 4.343588 9 H 2.159404 1.108598 2.153517 2.102296 2.994635 10 H 2.735432 2.163019 1.096028 3.464483 3.909515 11 H 3.411710 2.170341 1.092772 2.739328 2.685283 12 H 2.691238 2.162273 1.093520 2.790111 2.920203 13 H 3.627330 3.214637 4.383579 1.879778 2.278078 6 7 8 9 10 6 O 0.000000 7 H 2.368879 0.000000 8 H 3.653840 1.636528 0.000000 9 H 2.702859 2.443149 2.438250 0.000000 10 H 4.529671 3.661199 2.522144 2.495984 0.000000 11 H 4.045743 4.190605 3.680483 2.482627 1.777041 12 H 3.971313 3.630941 3.014600 3.066905 1.777469 13 H 0.975615 3.290957 4.593118 3.541881 5.301297 11 12 13 11 H 0.000000 12 H 1.776146 0.000000 13 H 4.575125 4.541873 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.031310 1.359142 -0.370133 2 6 0 0.666027 0.141799 0.366685 3 6 0 1.611103 -1.001702 0.007036 4 6 0 -0.778379 -0.223647 0.038742 5 8 0 -1.194436 -1.327410 -0.227964 6 8 0 -1.594785 0.859191 0.127617 7 1 0 0.398078 2.115727 -0.119784 8 1 0 1.966228 1.648712 -0.087767 9 1 0 0.680335 0.279267 1.466634 10 1 0 2.635283 -0.750958 0.306137 11 1 0 1.316369 -1.923531 0.514493 12 1 0 1.596959 -1.176550 -1.072322 13 1 0 -2.491165 0.540388 -0.088464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0449143 3.3163446 2.1425753 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9270076281 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.735705229 A.U. after 10 cycles Convg = 0.8836D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000118447 RMS 0.000023947 Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.06D+00 RLast= 3.55D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00126 0.00235 0.00730 0.03362 0.03926 Eigenvalues --- 0.04316 0.04754 0.05105 0.05540 0.05595 Eigenvalues --- 0.06898 0.15872 0.15997 0.16017 0.16056 Eigenvalues --- 0.16156 0.17112 0.17437 0.18541 0.21926 Eigenvalues --- 0.27358 0.28123 0.32692 0.33979 0.34555 Eigenvalues --- 0.34586 0.34835 0.35391 0.43762 0.43959 Eigenvalues --- 0.50344 0.67237 1.012031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.13579 -0.05475 -0.31932 0.22182 0.15348 DIIS coeff's: -0.12850 -0.02970 0.02260 -0.00270 0.00129 Cosine: 0.897 > 0.500 Length: 1.213 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00067233 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77620 -0.00002 -0.00020 0.00003 -0.00017 2.77603 R2 1.92351 -0.00001 -0.00003 0.00001 -0.00002 1.92349 R3 1.92497 -0.00001 -0.00005 0.00004 -0.00001 1.92496 R4 2.88461 -0.00003 0.00001 -0.00011 -0.00010 2.88451 R5 2.88294 0.00012 0.00056 0.00002 0.00059 2.88352 R6 2.09495 0.00001 -0.00007 0.00009 0.00001 2.09496 R7 2.07119 0.00001 0.00003 -0.00001 0.00002 2.07122 R8 2.06504 -0.00000 -0.00004 0.00003 -0.00001 2.06503 R9 2.06645 -0.00000 0.00001 -0.00001 -0.00001 2.06645 R10 2.28534 -0.00001 0.00000 -0.00002 -0.00002 2.28532 R11 2.56819 -0.00010 -0.00006 -0.00003 -0.00009 2.56810 R12 1.84364 0.00005 0.00018 0.00000 0.00018 1.84383 A1 1.91546 0.00003 0.00016 0.00015 0.00031 1.91577 A2 1.90153 0.00001 -0.00001 0.00015 0.00015 1.90167 A3 1.86659 -0.00001 -0.00001 0.00008 0.00008 1.86667 A4 1.92691 0.00001 0.00005 0.00003 0.00008 1.92699 A5 1.90297 -0.00000 0.00008 0.00001 0.00009 1.90306 A6 1.97324 0.00000 0.00018 -0.00000 0.00018 1.97342 A7 1.93487 -0.00001 -0.00021 0.00003 -0.00018 1.93469 A8 1.89512 -0.00001 0.00002 -0.00014 -0.00013 1.89500 A9 1.82886 0.00001 -0.00014 0.00008 -0.00006 1.82880 A10 1.92076 -0.00000 0.00012 -0.00009 0.00004 1.92080 A11 1.93428 0.00000 -0.00003 0.00002 -0.00000 1.93428 A12 1.92232 -0.00002 -0.00003 -0.00011 -0.00014 1.92218 A13 1.89473 0.00000 -0.00002 0.00006 0.00004 1.89477 A14 1.89444 0.00001 -0.00005 0.00010 0.00004 1.89449 A15 1.89652 0.00001 0.00001 0.00002 0.00003 1.89655 A16 2.20404 -0.00001 -0.00002 -0.00010 -0.00012 2.20392 A17 1.94318 0.00001 -0.00012 0.00011 -0.00001 1.94317 A18 2.13526 0.00000 0.00013 -0.00001 0.00013 2.13538 A19 1.85156 0.00002 0.00023 -0.00009 0.00014 1.85170 D1 -3.13699 0.00000 0.00030 0.00094 0.00124 -3.13575 D2 1.01656 0.00001 0.00048 0.00088 0.00136 1.01792 D3 -1.01011 -0.00000 0.00049 0.00078 0.00126 -1.00884 D4 -1.09862 0.00001 0.00038 0.00121 0.00159 -1.09703 D5 3.05493 0.00002 0.00056 0.00115 0.00171 3.05663 D6 1.02826 0.00001 0.00057 0.00104 0.00161 1.02987 D7 1.09335 -0.00000 0.00034 -0.00031 0.00003 1.09338 D8 -3.09388 0.00000 0.00037 -0.00027 0.00010 -3.09378 D9 -0.99466 0.00000 0.00035 -0.00030 0.00004 -0.99462 D10 -3.07912 -0.00000 0.00033 -0.00025 0.00008 -3.07904 D11 -0.98316 0.00000 0.00037 -0.00021 0.00015 -0.98300 D12 1.11606 -0.00000 0.00034 -0.00025 0.00010 1.11615 D13 -1.07901 -0.00000 0.00006 -0.00022 -0.00016 -1.07917 D14 1.01695 -0.00000 0.00010 -0.00018 -0.00009 1.01686 D15 3.11617 -0.00000 0.00007 -0.00022 -0.00015 3.11602 D16 2.35508 0.00000 0.00074 0.00024 0.00098 2.35606 D17 -0.82622 0.00000 0.00061 0.00024 0.00085 -0.82537 D18 0.23027 -0.00000 0.00076 0.00018 0.00093 0.23120 D19 -2.95103 -0.00001 0.00063 0.00017 0.00080 -2.95023 D20 -1.81098 0.00001 0.00092 0.00029 0.00120 -1.80977 D21 1.29091 0.00001 0.00079 0.00028 0.00107 1.29198 D22 -3.13438 -0.00000 0.00009 -0.00005 0.00004 -3.13435 D23 -0.03067 -0.00000 -0.00004 -0.00006 -0.00010 -0.03077 Item Value Threshold Converged? Maximum Force 0.000118 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.002078 0.010000 YES RMS Displacement 0.000672 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4691 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0187 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5265 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5256 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.1086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.096 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0928 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,5) 1.2094 -DE/DX = 0.0 ! ! R11 R(4,6) 1.359 -DE/DX = -0.0001 ! ! R12 R(6,13) 0.9756 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.7477 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.9494 -DE/DX = 0.0 ! ! A3 A(7,1,8) 106.9478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.4035 -DE/DX = 0.0 ! ! A5 A(1,2,4) 109.0319 -DE/DX = 0.0 ! ! A6 A(1,2,9) 113.0584 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.8601 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.5826 -DE/DX = 0.0 ! ! A9 A(4,2,9) 104.786 -DE/DX = 0.0 ! ! A10 A(2,3,10) 110.0515 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.8262 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.1408 -DE/DX = 0.0 ! ! A13 A(10,3,11) 108.5598 -DE/DX = 0.0 ! ! A14 A(10,3,12) 108.5437 -DE/DX = 0.0 ! ! A15 A(11,3,12) 108.6624 -DE/DX = 0.0 ! ! A16 A(2,4,5) 126.2823 -DE/DX = 0.0 ! ! A17 A(2,4,6) 111.3363 -DE/DX = 0.0 ! ! A18 A(5,4,6) 122.3413 -DE/DX = 0.0 ! ! A19 A(4,6,13) 106.0867 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.7361 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 58.2447 -DE/DX = 0.0 ! ! D3 D(7,1,2,9) -57.8749 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -62.9464 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) 175.0344 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 58.9148 -DE/DX = 0.0 ! ! D7 D(1,2,3,10) 62.6442 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -177.2661 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) -56.99 -DE/DX = 0.0 ! ! D10 D(4,2,3,10) -176.4203 -DE/DX = 0.0 ! ! D11 D(4,2,3,11) -56.3307 -DE/DX = 0.0 ! ! D12 D(4,2,3,12) 63.9454 -DE/DX = 0.0 ! ! D13 D(9,2,3,10) -61.8225 -DE/DX = 0.0 ! ! D14 D(9,2,3,11) 58.2672 -DE/DX = 0.0 ! ! D15 D(9,2,3,12) 178.5433 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 134.936 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) -47.3387 -DE/DX = 0.0 ! ! D18 D(3,2,4,5) 13.1933 -DE/DX = 0.0 ! ! D19 D(3,2,4,6) -169.0815 -DE/DX = 0.0 ! ! D20 D(9,2,4,5) -103.7614 -DE/DX = 0.0 ! ! D21 D(9,2,4,6) 73.9638 -DE/DX = 0.0 ! ! D22 D(2,4,6,13) -179.587 -DE/DX = 0.0 ! ! D23 D(5,4,6,13) -1.7573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469100 0.000000 3 C 2.460081 1.526470 0.000000 4 C 2.438724 1.525584 2.513165 0.000000 5 O 3.491664 2.444075 2.834142 1.209351 0.000000 6 O 2.719205 2.383920 3.708797 1.359027 2.251210 7 H 1.017879 2.050571 3.347518 2.623328 3.795128 8 H 1.018653 2.041528 2.675779 3.324846 4.343588 9 H 2.159404 1.108598 2.153517 2.102296 2.994635 10 H 2.735432 2.163019 1.096028 3.464483 3.909515 11 H 3.411710 2.170341 1.092772 2.739328 2.685283 12 H 2.691238 2.162273 1.093520 2.790111 2.920203 13 H 3.627330 3.214637 4.383579 1.879778 2.278078 6 7 8 9 10 6 O 0.000000 7 H 2.368879 0.000000 8 H 3.653840 1.636528 0.000000 9 H 2.702859 2.443149 2.438250 0.000000 10 H 4.529671 3.661199 2.522144 2.495984 0.000000 11 H 4.045743 4.190605 3.680483 2.482627 1.777041 12 H 3.971313 3.630941 3.014600 3.066905 1.777469 13 H 0.975615 3.290957 4.593118 3.541881 5.301297 11 12 13 11 H 0.000000 12 H 1.776146 0.000000 13 H 4.575125 4.541873 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.031310 1.359142 -0.370133 2 6 0 0.666027 0.141799 0.366685 3 6 0 1.611103 -1.001702 0.007036 4 6 0 -0.778379 -0.223647 0.038742 5 8 0 -1.194436 -1.327410 -0.227964 6 8 0 -1.594785 0.859191 0.127617 7 1 0 0.398078 2.115727 -0.119784 8 1 0 1.966228 1.648712 -0.087767 9 1 0 0.680335 0.279267 1.466634 10 1 0 2.635283 -0.750958 0.306137 11 1 0 1.316369 -1.923531 0.514493 12 1 0 1.596959 -1.176550 -1.072322 13 1 0 -2.491165 0.540388 -0.088464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0449143 3.3163446 2.1425753 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19968 -19.14204 -14.32009 -10.32041 -10.23320 Alpha occ. eigenvalues -- -10.17743 -1.10737 -1.01700 -0.89351 -0.74751 Alpha occ. eigenvalues -- -0.67305 -0.57899 -0.50618 -0.49376 -0.48498 Alpha occ. eigenvalues -- -0.45557 -0.42281 -0.40976 -0.37312 -0.37105 Alpha occ. eigenvalues -- -0.36642 -0.32130 -0.27965 -0.24198 Alpha virt. eigenvalues -- 0.00608 0.06765 0.09387 0.13202 0.14367 Alpha virt. eigenvalues -- 0.15270 0.17987 0.18371 0.22966 0.23526 Alpha virt. eigenvalues -- 0.25425 0.31552 0.35587 0.53167 0.54124 Alpha virt. eigenvalues -- 0.54808 0.56888 0.61958 0.63976 0.66304 Alpha virt. eigenvalues -- 0.69411 0.71605 0.74170 0.76594 0.78772 Alpha virt. eigenvalues -- 0.82861 0.87123 0.87272 0.89164 0.90098 Alpha virt. eigenvalues -- 0.91246 0.93204 0.95555 0.97288 0.98095 Alpha virt. eigenvalues -- 1.05065 1.07138 1.11281 1.13192 1.22590 Alpha virt. eigenvalues -- 1.34160 1.37490 1.42325 1.46560 1.56876 Alpha virt. eigenvalues -- 1.62443 1.66779 1.73591 1.74306 1.77570 Alpha virt. eigenvalues -- 1.79483 1.82591 1.87170 1.90877 1.93750 Alpha virt. eigenvalues -- 1.95113 2.00287 2.03875 2.13481 2.15426 Alpha virt. eigenvalues -- 2.20319 2.28980 2.32411 2.35474 2.41803 Alpha virt. eigenvalues -- 2.49825 2.53448 2.58435 2.62153 2.67047 Alpha virt. eigenvalues -- 2.77440 2.87401 2.98221 3.10723 3.77246 Alpha virt. eigenvalues -- 3.82955 4.11310 4.21700 4.36580 4.57976 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.719281 2 C -0.055375 3 C -0.433156 4 C 0.607203 5 O -0.461308 6 O -0.579150 7 H 0.315716 8 H 0.300483 9 H 0.142629 10 H 0.135885 11 H 0.163938 12 H 0.171124 13 H 0.411292 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.103083 2 C 0.087255 3 C 0.037791 4 C 0.607203 5 O -0.461308 6 O -0.167858 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 583.2395 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3645 Y= 1.7714 Z= 1.5512 Tot= 2.3826 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H7N1O2\MILO\26-Sep-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_alanine_3433\\0,1\N,1.1933213265,- 0.7893600455,1.0003799207\C,0.7490889786,-0.0465517393,-0.1866961958\C ,1.292989244,1.3794127985,-0.1565514843\C,-0.7758499268,-0.0454927717, -0.2310415576\O,-1.4843474335,0.9063298198,-0.4646949356\O,-1.27758175 05,-1.2904593689,-0.0182537384\H,0.8289644809,-1.7392399531,0.96797562 03\H,2.2093798461,-0.8603857479,0.9850811677\H,1.0594766745,-0.5230019 454,-1.1383494956\H,2.3884316369,1.3645469704,-0.1891519677\H,0.927308 836,1.952875547,-1.0118689474\H,0.9792046469,1.8827470194,0.7621328379 \H,-2.2479517099,-1.2031949039,-0.0691538415\\Version=IA64L-G03RevC.02 \State=1-A\HF=-323.7357052\RMSD=8.836e-09\RMSF=4.438e-05\Dipole=0.4415 129,-0.7803606,-0.2735162\PG=C01 [X(C3H7N1O2)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 1 minutes 31.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:34:45 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15529.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16735. 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 26-Sep-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 ------------------------------------------------- -------------- D_alanine_3433 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.1933213265,-0.7893600455,1.0003799207 C,0,0.7490889786,-0.0465517393,-0.1866961958 C,0,1.292989244,1.3794127985,-0.1565514843 C,0,-0.7758499268,-0.0454927717,-0.2310415576 O,0,-1.4843474335,0.9063298198,-0.4646949356 O,0,-1.2775817505,-1.2904593689,-0.0182537384 H,0,0.8289644809,-1.7392399531,0.9679756203 H,0,2.2093798461,-0.8603857479,0.9850811677 H,0,1.0594766745,-0.5230019454,-1.1383494956 H,0,2.3884316369,1.3645469704,-0.1891519677 H,0,0.927308836,1.952875547,-1.0118689474 H,0,0.9792046469,1.8827470194,0.7621328379 H,0,-2.2479517099,-1.2031949039,-0.0691538415 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469100 0.000000 3 C 2.460081 1.526470 0.000000 4 C 2.438724 1.525584 2.513165 0.000000 5 O 3.491664 2.444075 2.834142 1.209351 0.000000 6 O 2.719205 2.383920 3.708797 1.359027 2.251210 7 H 1.017879 2.050571 3.347518 2.623328 3.795128 8 H 1.018653 2.041528 2.675779 3.324846 4.343588 9 H 2.159404 1.108598 2.153517 2.102296 2.994635 10 H 2.735432 2.163019 1.096028 3.464483 3.909515 11 H 3.411710 2.170341 1.092772 2.739328 2.685283 12 H 2.691238 2.162273 1.093520 2.790111 2.920203 13 H 3.627330 3.214637 4.383579 1.879778 2.278078 6 7 8 9 10 6 O 0.000000 7 H 2.368879 0.000000 8 H 3.653840 1.636528 0.000000 9 H 2.702859 2.443149 2.438250 0.000000 10 H 4.529671 3.661199 2.522144 2.495984 0.000000 11 H 4.045743 4.190605 3.680483 2.482627 1.777041 12 H 3.971313 3.630941 3.014600 3.066905 1.777469 13 H 0.975615 3.290957 4.593118 3.541881 5.301297 11 12 13 11 H 0.000000 12 H 1.776146 0.000000 13 H 4.575125 4.541873 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.031310 1.359142 -0.370133 2 6 0 0.666027 0.141799 0.366685 3 6 0 1.611103 -1.001702 0.007036 4 6 0 -0.778379 -0.223647 0.038742 5 8 0 -1.194436 -1.327410 -0.227964 6 8 0 -1.594785 0.859191 0.127617 7 1 0 0.398078 2.115727 -0.119784 8 1 0 1.966228 1.648712 -0.087767 9 1 0 0.680335 0.279267 1.466634 10 1 0 2.635283 -0.750958 0.306137 11 1 0 1.316369 -1.923531 0.514493 12 1 0 1.596959 -1.176550 -1.072322 13 1 0 -2.491165 0.540388 -0.088464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0449143 3.3163446 2.1425753 89 basis functions, 132 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9270076281 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RPBE+HF-PBE) = -321.630671995 A.U. after 11 cycles Convg = 0.8553D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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 = 243.3597 Anisotropy = 41.6088 XX= 266.3660 YX= -2.9673 ZX= -5.3802 XY= -15.3709 YY= 253.2478 ZY= -15.2554 XZ= -12.4379 YZ= -23.1821 ZZ= 210.4652 Eigenvalues: 201.0250 257.9552 271.0989 2 C Isotropic = 158.6827 Anisotropy = 17.2256 XX= 162.0584 YX= 1.9938 ZX= -3.7895 XY= 7.6871 YY= 164.9874 ZY= -3.4650 XZ= -2.5615 YZ= -6.2496 ZZ= 149.0023 Eigenvalues: 147.4066 158.4750 170.1664 3 C Isotropic = 187.1010 Anisotropy = 23.7930 XX= 188.4738 YX= -12.9291 ZX= -3.8451 XY= -6.9491 YY= 194.7941 ZY= 1.1208 XZ= -6.3131 YZ= 3.0951 ZZ= 178.0350 Eigenvalues: 175.7124 182.6275 202.9630 4 C Isotropic = 50.6272 Anisotropy = 85.2369 XX= -10.0827 YX= 37.0530 ZX= -12.0500 XY= 66.4052 YY= 56.6207 ZY= -0.0958 XZ= -7.6786 YZ= -3.2096 ZZ= 105.3436 Eigenvalues: -38.7106 83.1403 107.4518 5 O Isotropic = -58.9962 Anisotropy = 552.3343 XX= -185.0969 YX= 13.7853 ZX= -70.7742 XY= 10.3432 YY= -270.0604 ZY= -103.3005 XZ= -77.1794 YZ= -108.2388 ZZ= 278.1687 Eigenvalues: -289.7885 -196.4267 309.2267 6 O Isotropic = 164.5619 Anisotropy = 173.1810 XX= 132.3448 YX= -66.9723 ZX= -25.2853 XY= -189.1042 YY= 167.6600 ZY= -34.2981 XZ= -45.7526 YZ= -6.8744 ZZ= 193.6807 Eigenvalues: 11.8102 201.8596 280.0158 7 H Isotropic = 31.2342 Anisotropy = 15.0981 XX= 33.1733 YX= -4.4942 ZX= -2.2748 XY= -6.1641 YY= 37.6567 ZY= 0.7246 XZ= -1.5269 YZ= 0.0461 ZZ= 22.8726 Eigenvalues: 22.5083 29.8947 41.2996 8 H Isotropic = 32.2847 Anisotropy = 14.8560 XX= 39.7537 YX= 4.5654 ZX= 2.4534 XY= 4.9867 YY= 32.4029 ZY= -0.5935 XZ= 0.8270 YZ= -0.6043 ZZ= 24.6977 Eigenvalues: 24.3371 30.3284 42.1888 9 H Isotropic = 28.3399 Anisotropy = 7.7589 XX= 24.8775 YX= -0.1844 ZX= -0.6730 XY= -0.7561 YY= 26.6469 ZY= -0.1529 XZ= -0.0072 YZ= 0.4367 ZZ= 33.4954 Eigenvalues: 24.7503 26.7569 33.5125 10 H Isotropic = 31.0057 Anisotropy = 10.1103 XX= 37.1888 YX= -0.6385 ZX= 2.3918 XY= -0.9161 YY= 28.9483 ZY= 0.5053 XZ= 2.2656 YZ= 0.0869 ZZ= 26.8799 Eigenvalues: 26.2994 28.9717 37.7458 11 H Isotropic = 30.2921 Anisotropy = 10.6238 XX= 28.2638 YX= -0.5358 ZX= -0.3712 XY= 0.0997 YY= 35.9251 ZY= -3.7445 XZ= 0.0471 YZ= -4.1198 ZZ= 26.6873 Eigenvalues: 25.2233 28.2784 37.3746 12 H Isotropic = 30.2535 Anisotropy = 9.2832 XX= 27.8613 YX= -1.3101 ZX= -1.6381 XY= -1.2602 YY= 28.6382 ZY= 3.7300 XZ= -1.5286 YZ= 3.3800 ZZ= 34.2609 Eigenvalues: 26.6434 27.6747 36.4423 13 H Isotropic = 26.7035 Anisotropy = 13.0595 XX= 35.0258 YX= -0.0690 ZX= 1.5083 XY= -3.3192 YY= 20.1329 ZY= -1.4198 XZ= 1.1226 YZ= -0.6022 ZZ= 24.9517 Eigenvalues: 19.7962 24.9045 35.4098 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16415 -19.11132 -14.29322 -10.30795 -10.21980 Alpha occ. eigenvalues -- -10.16573 -1.14732 -1.05568 -0.91855 -0.76985 Alpha occ. eigenvalues -- -0.69194 -0.59305 -0.52020 -0.50708 -0.48881 Alpha occ. eigenvalues -- -0.46075 -0.43513 -0.41178 -0.38294 -0.37746 Alpha occ. eigenvalues -- -0.37105 -0.32110 -0.28327 -0.23247 Alpha virt. eigenvalues -- 0.02207 0.10861 0.13564 0.17297 0.18267 Alpha virt. eigenvalues -- 0.18791 0.21420 0.22049 0.25972 0.26287 Alpha virt. eigenvalues -- 0.29943 0.35161 0.43525 0.69470 0.72085 Alpha virt. eigenvalues -- 0.73459 0.74155 0.80014 0.81599 0.82857 Alpha virt. eigenvalues -- 0.91519 0.95186 0.97129 1.00900 1.02465 Alpha virt. eigenvalues -- 1.07695 1.08759 1.09460 1.10495 1.21335 Alpha virt. eigenvalues -- 1.27973 1.30968 1.42711 1.47752 1.55813 Alpha virt. eigenvalues -- 1.61003 1.62679 1.68227 1.72343 1.82300 Alpha virt. eigenvalues -- 1.96374 2.00533 2.02613 2.05008 2.06332 Alpha virt. eigenvalues -- 2.06896 2.18414 2.23519 2.26308 2.31503 Alpha virt. eigenvalues -- 2.35673 2.38062 2.45269 2.49848 2.60685 Alpha virt. eigenvalues -- 2.61631 2.69123 2.71145 2.72558 2.77038 Alpha virt. eigenvalues -- 2.88501 2.95954 3.05269 3.16101 3.41217 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.483231 2 C -0.211042 3 C -0.359806 4 C 0.701212 5 O -0.493570 6 O -0.479263 7 H 0.201747 8 H 0.190944 9 H 0.174837 10 H 0.137597 11 H 0.160814 12 H 0.175019 13 H 0.284743 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.090540 2 C -0.036205 3 C 0.113624 4 C 0.701212 5 O -0.493570 6 O -0.194520 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 582.7873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2532 Y= 1.6638 Z= 1.5646 Tot= 2.2979 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H7N1O2\MILO\26-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_alanine_3433\\0,1\N ,0,1.1933213265,-0.7893600455,1.0003799207\C,0,0.7490889786,-0.0465517 393,-0.1866961958\C,0,1.292989244,1.3794127985,-0.1565514843\C,0,-0.77 58499268,-0.0454927717,-0.2310415576\O,0,-1.4843474335,0.9063298198,-0 .4646949356\O,0,-1.2775817505,-1.2904593689,-0.0182537384\H,0,0.828964 4809,-1.7392399531,0.9679756203\H,0,2.2093798461,-0.8603857479,0.98508 11677\H,0,1.0594766745,-0.5230019454,-1.1383494956\H,0,2.3884316369,1. 3645469704,-0.1891519677\H,0,0.927308836,1.952875547,-1.0118689474\H,0 ,0.9792046469,1.8827470194,0.7621328379\H,0,-2.2479517099,-1.203194903 9,-0.0691538415\\Version=IA64L-G03RevC.02\State=1-A\HF=-321.630672\RMS D=8.553e-09\Dipole=0.3918087,-0.7572573,-0.3006432\PG=C01 [X(C3H7N1O2) ]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:34:58 2006.