Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14765.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14766. 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 27-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) --------------------------------- ---------------- L_ornithine_3377 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.9531 -2.1926 -0.2601 C 1.4895 -0.797 -0.2072 C -0.0637 -0.7647 -0.3099 C -0.68 0.6584 -0.4045 C -2.2236 0.6884 -0.3691 N -2.7136 2.071 -0.3652 C 2.0831 -0.1672 0.9629 O 3.2914 0.0113 1.022 O 1.424 0.2169 1.9236 H 2.9737 -2.1772 -0.3217 H 1.6141 -2.5974 -1.1358 H 1.8837 -0.3001 -1.0985 H -0.3697 -1.3193 -1.2027 H -0.4873 -1.2923 0.5497 H -0.3327 1.1371 -1.3242 H -0.3294 1.2726 0.4268 H -2.593 0.1976 0.5341 H -2.6358 0.1741 -1.2391 H -3.7298 2.033 -0.2674 H -2.351 2.5126 0.4834 H 1.7968 0.6347 2.6029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 estimate D2E/DX2 ! ! R2 R(1,10) 1.0226 estimate D2E/DX2 ! ! R3 R(1,11) 1.0226 estimate D2E/DX2 ! ! R4 R(2,3) 1.5569 estimate D2E/DX2 ! ! R5 R(2,7) 1.4554 estimate D2E/DX2 ! ! R6 R(2,12) 1.0939 estimate D2E/DX2 ! ! R7 R(3,4) 1.5537 estimate D2E/DX2 ! ! R8 R(3,13) 1.0947 estimate D2E/DX2 ! ! R9 R(3,14) 1.0939 estimate D2E/DX2 ! ! R10 R(4,5) 1.5443 estimate D2E/DX2 ! ! R11 R(4,15) 1.0934 estimate D2E/DX2 ! ! R12 R(4,16) 1.0914 estimate D2E/DX2 ! ! R13 R(5,6) 1.4669 estimate D2E/DX2 ! ! R14 R(5,17) 1.0923 estimate D2E/DX2 ! ! R15 R(5,18) 1.0915 estimate D2E/DX2 ! ! R16 R(6,19) 1.0216 estimate D2E/DX2 ! ! R17 R(6,20) 1.023 estimate D2E/DX2 ! ! R18 R(7,8) 1.2228 estimate D2E/DX2 ! ! R19 R(7,9) 1.2267 estimate D2E/DX2 ! ! R20 R(9,21) 0.8803 estimate D2E/DX2 ! ! A1 A(2,1,10) 107.597 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.5647 estimate D2E/DX2 ! ! A3 A(10,1,11) 106.574 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.3656 estimate D2E/DX2 ! ! A5 A(1,2,7) 108.1083 estimate D2E/DX2 ! ! A6 A(1,2,12) 106.7366 estimate D2E/DX2 ! ! A7 A(3,2,7) 116.8043 estimate D2E/DX2 ! ! A8 A(3,2,12) 107.2365 estimate D2E/DX2 ! ! A9 A(7,2,12) 108.1505 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.7547 estimate D2E/DX2 ! ! A11 A(2,3,13) 108.7933 estimate D2E/DX2 ! ! A12 A(2,3,14) 108.9327 estimate D2E/DX2 ! ! A13 A(4,3,13) 107.6684 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.6332 estimate D2E/DX2 ! ! A15 A(13,3,14) 106.7552 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.3861 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.0392 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.9773 estimate D2E/DX2 ! ! A19 A(5,4,15) 109.1628 estimate D2E/DX2 ! ! A20 A(5,4,16) 107.0192 estimate D2E/DX2 ! ! A21 A(15,4,16) 106.9922 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.626 estimate D2E/DX2 ! ! A23 A(4,5,17) 110.3809 estimate D2E/DX2 ! ! A24 A(4,5,18) 110.4909 estimate D2E/DX2 ! ! A25 A(6,5,17) 107.9597 estimate D2E/DX2 ! ! A26 A(6,5,18) 108.6687 estimate D2E/DX2 ! ! A27 A(17,5,18) 108.6422 estimate D2E/DX2 ! ! A28 A(5,6,19) 107.3059 estimate D2E/DX2 ! ! A29 A(5,6,20) 106.8978 estimate D2E/DX2 ! ! A30 A(19,6,20) 106.8105 estimate D2E/DX2 ! ! A31 A(2,7,8) 120.3339 estimate D2E/DX2 ! ! A32 A(2,7,9) 123.0916 estimate D2E/DX2 ! ! A33 A(8,7,9) 116.5728 estimate D2E/DX2 ! ! A34 A(7,9,21) 121.6932 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 172.2906 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -59.5513 estimate D2E/DX2 ! ! D3 D(10,1,2,12) 56.5896 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 57.8163 estimate D2E/DX2 ! ! D5 D(11,1,2,7) -174.0257 estimate D2E/DX2 ! ! D6 D(11,1,2,12) -57.8847 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -174.3746 estimate D2E/DX2 ! ! D8 D(1,2,3,13) -53.7138 estimate D2E/DX2 ! ! D9 D(1,2,3,14) 62.3047 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 62.485 estimate D2E/DX2 ! ! D11 D(7,2,3,13) -176.8542 estimate D2E/DX2 ! ! D12 D(7,2,3,14) -60.8357 estimate D2E/DX2 ! ! D13 D(12,2,3,4) -58.9932 estimate D2E/DX2 ! ! D14 D(12,2,3,13) 61.6676 estimate D2E/DX2 ! ! D15 D(12,2,3,14) 177.6862 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 66.4252 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -114.0618 estimate D2E/DX2 ! ! D18 D(3,2,7,8) -169.7891 estimate D2E/DX2 ! ! D19 D(3,2,7,9) 9.7239 estimate D2E/DX2 ! ! D20 D(12,2,7,8) -48.7916 estimate D2E/DX2 ! ! D21 D(12,2,7,9) 130.7213 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -174.4106 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 63.0619 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -53.9641 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 64.3112 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -58.2163 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -175.2423 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -51.4654 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -173.9928 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 68.9812 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 175.9004 estimate D2E/DX2 ! ! D32 D(3,4,5,17) 56.474 estimate D2E/DX2 ! ! D33 D(3,4,5,18) -63.7165 estimate D2E/DX2 ! ! D34 D(15,4,5,6) -61.6393 estimate D2E/DX2 ! ! D35 D(15,4,5,17) 178.9342 estimate D2E/DX2 ! ! D36 D(15,4,5,18) 58.7438 estimate D2E/DX2 ! ! D37 D(16,4,5,6) 53.8235 estimate D2E/DX2 ! ! D38 D(16,4,5,17) -65.603 estimate D2E/DX2 ! ! D39 D(16,4,5,18) 174.2066 estimate D2E/DX2 ! ! D40 D(4,5,6,19) -175.639 estimate D2E/DX2 ! ! D41 D(4,5,6,20) -61.3562 estimate D2E/DX2 ! ! D42 D(17,5,6,19) -54.7633 estimate D2E/DX2 ! ! D43 D(17,5,6,20) 59.5195 estimate D2E/DX2 ! ! D44 D(18,5,6,19) 62.8958 estimate D2E/DX2 ! ! D45 D(18,5,6,20) 177.1787 estimate D2E/DX2 ! ! D46 D(2,7,9,21) -176.6435 estimate D2E/DX2 ! ! D47 D(8,7,9,21) 2.8865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 111 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471538 0.000000 3 C 2.471611 1.556927 0.000000 4 C 3.883590 2.619894 1.553702 0.000000 5 C 5.075122 4.002466 2.603876 1.544297 0.000000 6 N 6.321979 5.090819 3.881523 2.476391 1.466867 7 C 2.369573 1.455384 2.566277 3.191570 4.588457 8 O 2.879584 2.326183 3.692266 4.269152 5.727901 9 O 3.294569 2.360634 2.857501 3.168878 4.334025 10 H 1.022573 2.030003 3.349790 4.625690 5.935136 11 H 1.022563 2.029597 2.618380 4.049436 5.110015 12 H 2.071059 1.093946 2.151769 2.823635 4.287082 13 H 2.654533 2.172658 1.094673 2.155158 2.857043 14 H 2.724311 2.173927 1.093943 2.180106 2.789642 15 H 4.176613 2.882507 2.172098 1.093444 2.165422 16 H 4.205859 2.827295 2.182639 1.091431 2.136057 17 H 5.197195 4.266798 2.834734 2.180109 1.092296 18 H 5.255256 4.361875 2.891445 2.180885 1.091473 19 H 7.081744 5.937476 4.611857 3.348074 2.021616 20 H 6.420045 5.116622 4.074526 2.649276 2.017596 21 H 4.026763 3.168732 3.728832 3.896095 4.999928 6 7 8 9 10 6 N 0.000000 7 C 5.457263 0.000000 8 O 6.498208 1.222843 0.000000 9 O 5.078979 1.226740 2.083827 0.000000 10 H 7.098907 2.546265 2.587662 3.629691 0.000000 11 H 6.412236 3.245054 3.778194 4.161292 1.639463 12 H 5.224463 2.075281 2.564198 3.100274 2.305433 13 H 4.205878 3.468917 4.485916 3.918038 3.562370 14 H 4.135848 2.836114 4.025048 2.796132 3.677079 15 H 2.731398 3.573250 4.461634 3.805387 4.787679 16 H 2.636118 2.860172 3.880120 2.535611 4.834443 17 H 2.081565 4.709868 5.907531 4.250573 6.112301 18 H 2.089972 5.218554 6.345926 5.146502 6.151156 19 H 1.021602 6.335955 7.419371 5.887305 7.916164 20 H 1.023040 5.203123 6.195423 4.647046 7.141067 21 H 5.587153 1.847867 2.263118 0.880332 4.224353 11 12 13 14 15 11 H 0.000000 12 H 2.313366 0.000000 13 H 2.360821 2.475366 0.000000 14 H 2.993339 3.053304 1.756549 0.000000 15 H 4.215687 2.651210 2.459681 3.072033 0.000000 16 H 4.603891 3.114119 3.061836 2.572693 1.756238 17 H 5.319801 4.791026 3.203205 2.579538 3.073255 18 H 5.074794 4.546484 2.714181 3.156927 2.497775 19 H 7.124043 6.135590 4.837662 4.715833 3.668753 20 H 6.667528 5.324131 4.631624 4.237338 3.038577 21 H 4.945475 3.818608 4.795251 3.625751 4.495474 16 17 18 19 20 16 H 0.000000 17 H 2.508191 0.000000 18 H 3.049821 1.773872 0.000000 19 H 3.552864 2.302913 2.365702 0.000000 20 H 2.372271 2.328167 2.918338 1.641587 0.000000 21 H 3.108545 4.872508 5.883966 6.382568 5.022254 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.138842 1.615439 0.283856 2 6 0 -1.177729 0.655034 -0.281214 3 6 0 0.249550 0.980443 0.248885 4 6 0 1.386434 0.126105 -0.376887 5 6 0 2.778261 0.359323 0.250233 6 7 0 3.767117 -0.554236 -0.332238 7 6 0 -1.680216 -0.687836 -0.031514 8 8 0 -2.705733 -1.074300 -0.574011 9 8 0 -1.115805 -1.487397 0.708103 10 1 0 -3.037924 1.461249 -0.178241 11 1 0 -1.830879 2.553353 0.017188 12 1 0 -1.167106 0.819293 -1.362706 13 1 0 0.471549 2.032087 0.041351 14 1 0 0.259085 0.864825 1.336659 15 1 0 1.437281 0.330926 -1.449772 16 1 0 1.159597 -0.935642 -0.265260 17 1 0 2.745553 0.178241 1.326918 18 1 0 3.107392 1.385790 0.078911 19 1 0 4.646472 -0.408652 0.166973 20 1 0 3.457665 -1.504930 -0.115369 21 1 0 -1.412109 -2.309794 0.812277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9364908 0.7593138 0.6472967 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.9256378399 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.658958578 A.U. after 13 cycles Convg = 0.7409D-08 -V/T = 2.0078 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20137 -19.10876 -14.31830 -14.30990 -10.30871 Alpha occ. eigenvalues -- -10.22573 -10.20566 -10.18980 -10.18323 -1.16634 Alpha occ. eigenvalues -- -1.00158 -0.89449 -0.87963 -0.78044 -0.73686 Alpha occ. eigenvalues -- -0.68063 -0.63224 -0.59215 -0.51851 -0.49410 Alpha occ. eigenvalues -- -0.48836 -0.47821 -0.45653 -0.44972 -0.43758 Alpha occ. eigenvalues -- -0.42426 -0.39833 -0.38938 -0.36606 -0.34441 Alpha occ. eigenvalues -- -0.33863 -0.33118 -0.30249 -0.25613 -0.24040 Alpha occ. eigenvalues -- -0.23161 Alpha virt. eigenvalues -- 0.01318 0.07680 0.07943 0.09427 0.11507 Alpha virt. eigenvalues -- 0.13153 0.13561 0.15069 0.16286 0.18536 Alpha virt. eigenvalues -- 0.18632 0.19438 0.20231 0.21216 0.22838 Alpha virt. eigenvalues -- 0.24168 0.26432 0.29256 0.29977 0.35392 Alpha virt. eigenvalues -- 0.40842 0.50490 0.52826 0.55001 0.56264 Alpha virt. eigenvalues -- 0.57374 0.59246 0.61860 0.63353 0.64817 Alpha virt. eigenvalues -- 0.66829 0.69338 0.69429 0.72653 0.73595 Alpha virt. eigenvalues -- 0.74346 0.76928 0.79622 0.80361 0.82396 Alpha virt. eigenvalues -- 0.83857 0.84852 0.86672 0.88017 0.89716 Alpha virt. eigenvalues -- 0.90172 0.91954 0.92667 0.93686 0.94291 Alpha virt. eigenvalues -- 0.95755 0.96742 0.97402 1.00229 1.02382 Alpha virt. eigenvalues -- 1.04944 1.06153 1.07834 1.11147 1.15268 Alpha virt. eigenvalues -- 1.16343 1.22661 1.29433 1.35486 1.39344 Alpha virt. eigenvalues -- 1.40234 1.42512 1.48016 1.49357 1.54516 Alpha virt. eigenvalues -- 1.63321 1.64352 1.68264 1.71943 1.73680 Alpha virt. eigenvalues -- 1.77408 1.80038 1.85022 1.87096 1.87833 Alpha virt. eigenvalues -- 1.88802 1.90621 1.92120 1.94195 1.96026 Alpha virt. eigenvalues -- 1.98263 2.01629 2.03505 2.06293 2.10529 Alpha virt. eigenvalues -- 2.12894 2.15806 2.17659 2.22073 2.26081 Alpha virt. eigenvalues -- 2.30049 2.33173 2.37396 2.38881 2.41308 Alpha virt. eigenvalues -- 2.43796 2.47427 2.55207 2.55615 2.60605 Alpha virt. eigenvalues -- 2.64265 2.67422 2.72100 2.81381 2.81909 Alpha virt. eigenvalues -- 2.88746 2.97151 3.06153 3.20542 3.78048 Alpha virt. eigenvalues -- 3.78893 3.94864 4.15720 4.25041 4.30176 Alpha virt. eigenvalues -- 4.37954 4.51104 4.65079 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.722962 2 C -0.056316 3 C -0.266013 4 C -0.265636 5 C -0.138392 6 N -0.711522 7 C 0.569227 8 O -0.514889 9 O -0.477307 10 H 0.314114 11 H 0.298197 12 H 0.153235 13 H 0.129287 14 H 0.153497 15 H 0.147599 16 H 0.134328 17 H 0.116758 18 H 0.140301 19 H 0.293760 20 H 0.288192 21 H 0.414541 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.110651 2 C 0.096919 3 C 0.016771 4 C 0.016291 5 C 0.118667 6 N -0.129569 7 C 0.569227 8 O -0.514889 9 O -0.062766 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1753.0155 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8310 Y= -0.0321 Z= 1.2624 Tot= 2.2243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.139056038 RMS 0.020104207 Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00745 0.00807 Eigenvalues --- 0.01356 0.01979 0.03242 0.03287 0.03984 Eigenvalues --- 0.04200 0.04347 0.04707 0.04711 0.04823 Eigenvalues --- 0.04955 0.05133 0.05347 0.07074 0.08537 Eigenvalues --- 0.08604 0.09174 0.12362 0.12416 0.12610 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17783 0.18932 0.21962 0.21963 0.21972 Eigenvalues --- 0.25000 0.25000 0.27071 0.27339 0.28142 Eigenvalues --- 0.34278 0.34361 0.34361 0.34418 0.34549 Eigenvalues --- 0.34643 0.34648 0.35557 0.36118 0.37548 Eigenvalues --- 0.43857 0.43930 0.43932 0.44083 0.76852 Eigenvalues --- 0.92458 0.941351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=9.660D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.450D-01. Angle between NR and scaled steps= 55.51 degrees. Angle between quadratic step and forces= 28.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03333731 RMS(Int)= 0.00125811 Iteration 2 RMS(Cart)= 0.00196962 RMS(Int)= 0.00008280 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00008273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78080 0.00820 0.00000 0.01638 0.01638 2.79719 R2 1.93238 -0.00241 0.00000 -0.00412 -0.00412 1.92826 R3 1.93236 -0.00310 0.00000 -0.00531 -0.00531 1.92706 R4 2.94217 -0.01008 0.00000 -0.02425 -0.02425 2.91791 R5 2.75028 0.03772 0.00000 0.07247 0.07247 2.82275 R6 2.06726 0.00560 0.00000 0.01147 0.01147 2.07873 R7 2.93607 -0.00897 0.00000 -0.02144 -0.02144 2.91463 R8 2.06863 0.00224 0.00000 0.00460 0.00460 2.07323 R9 2.06725 0.00201 0.00000 0.00412 0.00412 2.07137 R10 2.91830 -0.00866 0.00000 -0.02031 -0.02031 2.89799 R11 2.06631 0.00262 0.00000 0.00536 0.00536 2.07167 R12 2.06251 0.00402 0.00000 0.00818 0.00818 2.07068 R13 2.77198 0.00910 0.00000 0.01797 0.01797 2.78995 R14 2.06414 0.00789 0.00000 0.01609 0.01609 2.08023 R15 2.06259 0.00345 0.00000 0.00703 0.00703 2.06961 R16 1.93055 -0.00200 0.00000 -0.00341 -0.00341 1.92714 R17 1.93327 -0.00247 0.00000 -0.00424 -0.00424 1.92903 R18 2.31084 0.02348 0.00000 0.02162 0.02162 2.33246 R19 2.31820 0.13906 0.00000 0.13001 0.13001 2.44821 R20 1.66359 0.11619 0.00000 0.12719 0.12719 1.79078 A1 1.87792 0.00068 0.00000 0.00264 0.00263 1.88055 A2 1.87736 0.00192 0.00000 0.00671 0.00670 1.88406 A3 1.86007 -0.00041 0.00000 -0.00037 -0.00039 1.85968 A4 1.90879 -0.00069 0.00000 -0.00199 -0.00208 1.90671 A5 1.88684 -0.00475 0.00000 -0.01755 -0.01751 1.86933 A6 1.86290 0.00739 0.00000 0.03417 0.03410 1.89700 A7 2.03862 0.00275 0.00000 0.00415 0.00408 2.04270 A8 1.87163 -0.00013 0.00000 0.00272 0.00258 1.87421 A9 1.88758 -0.00390 0.00000 -0.01786 -0.01772 1.86987 A10 2.00285 -0.00194 0.00000 -0.00541 -0.00541 1.99744 A11 1.89880 -0.00185 0.00000 -0.00908 -0.00907 1.88973 A12 1.90123 0.00013 0.00000 -0.00035 -0.00033 1.90090 A13 1.87917 0.00223 0.00000 0.00785 0.00780 1.88697 A14 1.91346 0.00181 0.00000 0.00763 0.00761 1.92107 A15 1.86323 -0.00030 0.00000 -0.00042 -0.00047 1.86276 A16 1.99641 -0.00659 0.00000 -0.01830 -0.01829 1.97813 A17 1.90309 0.00388 0.00000 0.01193 0.01187 1.91496 A18 1.91947 0.00035 0.00000 -0.00014 -0.00009 1.91937 A19 1.90525 -0.00020 0.00000 -0.00347 -0.00344 1.90181 A20 1.86784 0.00411 0.00000 0.01345 0.01345 1.88128 A21 1.86737 -0.00132 0.00000 -0.00278 -0.00279 1.86458 A22 1.93079 -0.00461 0.00000 -0.01134 -0.01133 1.91946 A23 1.92651 -0.00468 0.00000 -0.01768 -0.01766 1.90885 A24 1.92843 0.00143 0.00000 -0.00053 -0.00065 1.92778 A25 1.88425 0.01111 0.00000 0.04523 0.04526 1.92951 A26 1.89663 -0.00091 0.00000 -0.00571 -0.00579 1.89083 A27 1.89616 -0.00206 0.00000 -0.00880 -0.00899 1.88718 A28 1.87284 0.00604 0.00000 0.02011 0.02000 1.89284 A29 1.86572 0.00570 0.00000 0.01900 0.01889 1.88461 A30 1.86419 -0.00431 0.00000 -0.01336 -0.01361 1.85059 A31 2.10022 -0.00827 0.00000 -0.02091 -0.02093 2.07929 A32 2.14835 -0.03692 0.00000 -0.09344 -0.09346 2.05489 A33 2.03458 0.04520 0.00000 0.11443 0.11441 2.14899 A34 2.12395 -0.03506 0.00000 -0.11494 -0.11494 2.00901 D1 3.00704 0.00209 0.00000 0.01452 0.01457 3.02160 D2 -1.03937 0.00175 0.00000 0.00605 0.00618 -1.03319 D3 0.98767 -0.00136 0.00000 -0.00594 -0.00609 0.98158 D4 1.00908 0.00129 0.00000 0.01035 0.01038 1.01946 D5 -3.03732 0.00095 0.00000 0.00187 0.00199 -3.03533 D6 -1.01028 -0.00217 0.00000 -0.01011 -0.01028 -1.02056 D7 -3.04341 -0.00363 0.00000 -0.01568 -0.01569 -3.05910 D8 -0.93748 -0.00342 0.00000 -0.01589 -0.01588 -0.95337 D9 1.08742 -0.00471 0.00000 -0.02155 -0.02155 1.06587 D10 1.09057 0.00129 0.00000 0.00652 0.00653 1.09710 D11 -3.08669 0.00150 0.00000 0.00631 0.00634 -3.08035 D12 -1.06178 0.00021 0.00000 0.00065 0.00067 -1.06111 D13 -1.02962 0.00464 0.00000 0.02496 0.02493 -1.00470 D14 1.07630 0.00485 0.00000 0.02474 0.02473 1.10104 D15 3.10121 0.00356 0.00000 0.01908 0.01906 3.12027 D16 1.15934 0.00105 0.00000 0.00413 0.00429 1.16363 D17 -1.99075 0.00319 0.00000 0.01695 0.01688 -1.97387 D18 -2.96338 -0.00179 0.00000 -0.01000 -0.00987 -2.97325 D19 0.16971 0.00035 0.00000 0.00281 0.00271 0.17243 D20 -0.85157 -0.00315 0.00000 -0.01763 -0.01758 -0.86916 D21 2.28152 -0.00100 0.00000 -0.00482 -0.00500 2.27652 D22 -3.04404 -0.00197 0.00000 -0.00971 -0.00975 -3.05379 D23 1.10064 -0.00004 0.00000 -0.00145 -0.00142 1.09921 D24 -0.94185 -0.00092 0.00000 -0.00498 -0.00498 -0.94683 D25 1.12244 0.00002 0.00000 -0.00029 -0.00031 1.12214 D26 -1.01607 0.00196 0.00000 0.00796 0.00802 -1.00805 D27 -3.05855 0.00108 0.00000 0.00443 0.00446 -3.05409 D28 -0.89824 -0.00180 0.00000 -0.00813 -0.00818 -0.90642 D29 -3.03675 0.00013 0.00000 0.00013 0.00014 -3.03661 D30 1.20395 -0.00074 0.00000 -0.00340 -0.00341 1.20054 D31 3.07004 0.00355 0.00000 0.01827 0.01820 3.08824 D32 0.98566 -0.00433 0.00000 -0.01945 -0.01946 0.96620 D33 -1.11206 0.00035 0.00000 0.00335 0.00327 -1.10879 D34 -1.07581 0.00383 0.00000 0.01836 0.01837 -1.05744 D35 3.12299 -0.00406 0.00000 -0.01936 -0.01929 3.10370 D36 1.02527 0.00062 0.00000 0.00343 0.00344 1.02871 D37 0.93940 0.00437 0.00000 0.02048 0.02049 0.95988 D38 -1.14499 -0.00352 0.00000 -0.01723 -0.01717 -1.16216 D39 3.04048 0.00116 0.00000 0.00556 0.00556 3.04604 D40 -3.06548 -0.00066 0.00000 -0.00727 -0.00730 -3.07278 D41 -1.07087 -0.00003 0.00000 -0.00400 -0.00389 -1.07476 D42 -0.95580 -0.00215 0.00000 -0.00719 -0.00732 -0.96312 D43 1.03881 -0.00152 0.00000 -0.00392 -0.00390 1.03491 D44 1.09774 0.00104 0.00000 0.00419 0.00413 1.10187 D45 3.09235 0.00167 0.00000 0.00746 0.00754 3.09989 D46 -3.08301 -0.00251 0.00000 -0.01451 -0.01484 -3.09785 D47 0.05038 -0.00067 0.00000 -0.00271 -0.00238 0.04800 Item Value Threshold Converged? Maximum Force 0.139056 0.002500 NO RMS Force 0.020104 0.001667 NO Maximum Displacement 0.177446 0.010000 NO RMS Displacement 0.032998 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480207 0.000000 3 C 2.466176 1.544092 0.000000 4 C 3.868567 2.595020 1.542354 0.000000 5 C 5.035375 3.959764 2.569960 1.533552 0.000000 6 N 6.293795 5.056668 3.856445 2.465459 1.476379 7 C 2.392255 1.493734 2.590832 3.197612 4.581124 8 O 2.890816 2.355833 3.714611 4.283655 5.732315 9 O 3.316665 2.389763 2.816247 3.107223 4.235872 10 H 1.020393 2.037897 3.342716 4.610428 5.896863 11 H 1.019755 2.039907 2.624974 4.049934 5.082569 12 H 2.108219 1.100015 2.146909 2.792410 4.242332 13 H 2.645367 2.156431 1.097105 2.152851 2.828670 14 H 2.706561 2.164010 1.096122 2.177298 2.763299 15 H 4.178863 2.869088 2.172953 1.096282 2.155555 16 H 4.190396 2.806425 2.175788 1.095758 2.139923 17 H 5.123015 4.202461 2.776763 2.164099 1.100811 18 H 5.208189 4.312808 2.854852 2.173722 1.095192 19 H 7.063078 5.912239 4.598252 3.345395 2.042731 20 H 6.418486 5.108906 4.074147 2.655003 2.037682 21 H 4.079156 3.236780 3.758189 3.907457 4.981427 6 7 8 9 10 6 N 0.000000 7 C 5.455354 0.000000 8 O 6.512435 1.234282 0.000000 9 O 4.997342 1.295536 2.224786 0.000000 10 H 7.072238 2.556799 2.584157 3.675781 0.000000 11 H 6.394958 3.274694 3.789303 4.178075 1.635229 12 H 5.176711 2.099883 2.579673 3.137457 2.345294 13 H 4.182077 3.494636 4.502115 3.884247 3.552285 14 H 4.123063 2.854365 4.046539 2.725218 3.656906 15 H 2.705474 3.589323 4.480874 3.778267 4.790914 16 H 2.642505 2.852732 3.891935 2.464126 4.817030 17 H 2.128993 4.680298 5.894317 4.116259 6.039977 18 H 2.096784 5.212643 6.344416 5.055441 6.105866 19 H 1.019800 6.341934 7.440287 5.803602 7.897572 20 H 1.020797 5.220457 6.233413 4.588519 7.139795 21 H 5.575736 1.902184 2.379103 0.947638 4.283542 11 12 13 14 15 11 H 0.000000 12 H 2.362029 0.000000 13 H 2.362998 2.472085 0.000000 14 H 2.983432 3.052554 1.759940 0.000000 15 H 4.235465 2.624575 2.466130 3.078161 0.000000 16 H 4.604031 3.081909 3.063464 2.570998 1.760177 17 H 5.255141 4.732639 3.150664 2.516935 3.064303 18 H 5.037732 4.497983 2.675062 3.129275 2.488909 19 H 7.115538 6.095797 4.825379 4.716742 3.647556 20 H 6.675255 5.296210 4.631275 4.251448 3.022818 21 H 5.000406 3.886355 4.829265 3.632114 4.528615 16 17 18 19 20 16 H 0.000000 17 H 2.508814 0.000000 18 H 3.056195 1.778040 0.000000 19 H 3.563006 2.374135 2.388096 0.000000 20 H 2.394078 2.393031 2.933104 1.630024 0.000000 21 H 3.104198 4.822850 5.873382 6.368323 5.024965 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.130663 1.612769 0.300584 2 6 0 -1.163682 0.660522 -0.290338 3 6 0 0.250172 0.971881 0.246592 4 6 0 1.373042 0.121197 -0.381383 5 6 0 2.747085 0.363567 0.255047 6 7 0 3.748728 -0.537253 -0.349047 7 6 0 -1.695343 -0.713858 -0.046092 8 8 0 -2.737231 -1.063751 -0.607782 9 8 0 -1.031801 -1.482955 0.758031 10 1 0 -3.031907 1.463111 -0.153909 11 1 0 -1.833655 2.556408 0.053132 12 1 0 -1.141950 0.810743 -1.379830 13 1 0 0.469483 2.027954 0.045963 14 1 0 0.251121 0.850895 1.336017 15 1 0 1.436708 0.327940 -1.456111 16 1 0 1.138733 -0.944068 -0.276522 17 1 0 2.681225 0.195504 1.340958 18 1 0 3.068765 1.397217 0.089110 19 1 0 4.636418 -0.403719 0.134862 20 1 0 3.464605 -1.498646 -0.156630 21 1 0 -1.381380 -2.358151 0.857252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9019951 0.7630831 0.6523924 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.2973276976 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.691617392 A.U. after 13 cycles Convg = 0.2559D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039997446 RMS 0.006242233 Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00746 0.00807 Eigenvalues --- 0.01356 0.02056 0.03264 0.03373 0.03982 Eigenvalues --- 0.04287 0.04399 0.04715 0.04726 0.04764 Eigenvalues --- 0.04768 0.05109 0.05432 0.07063 0.08374 Eigenvalues --- 0.08555 0.09034 0.12245 0.12383 0.12555 Eigenvalues --- 0.15338 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.17594 0.18808 0.21911 0.21940 0.21976 Eigenvalues --- 0.24582 0.26986 0.27287 0.28023 0.29062 Eigenvalues --- 0.34273 0.34354 0.34364 0.34417 0.34549 Eigenvalues --- 0.34642 0.34665 0.35617 0.36221 0.36874 Eigenvalues --- 0.43857 0.43930 0.43935 0.44085 0.69917 Eigenvalues --- 0.85090 1.006961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.37483 -0.37483 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.10170494 RMS(Int)= 0.00278870 Iteration 2 RMS(Cart)= 0.00547967 RMS(Int)= 0.00006356 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00006327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79719 0.00088 0.00223 -0.00124 0.00099 2.79818 R2 1.92826 -0.00065 -0.00056 -0.00016 -0.00072 1.92754 R3 1.92706 -0.00067 -0.00072 -0.00001 -0.00074 1.92632 R4 2.91791 -0.00416 -0.00331 -0.00359 -0.00690 2.91101 R5 2.82275 0.01631 0.00988 0.01098 0.02087 2.84362 R6 2.07873 0.00210 0.00156 0.00129 0.00286 2.08158 R7 2.91463 -0.00309 -0.00292 -0.00204 -0.00497 2.90966 R8 2.07323 0.00109 0.00063 0.00089 0.00152 2.07474 R9 2.07137 0.00041 0.00056 -0.00003 0.00053 2.07190 R10 2.89799 -0.00230 -0.00277 -0.00072 -0.00349 2.89451 R11 2.07167 0.00098 0.00073 0.00060 0.00133 2.07300 R12 2.07068 0.00069 0.00112 -0.00025 0.00087 2.07155 R13 2.78995 -0.00025 0.00245 -0.00306 -0.00060 2.78935 R14 2.08023 0.00258 0.00219 0.00128 0.00347 2.08370 R15 2.06961 0.00103 0.00096 0.00042 0.00138 2.07099 R16 1.92714 -0.00036 -0.00046 0.00007 -0.00039 1.92675 R17 1.92903 -0.00065 -0.00058 -0.00014 -0.00072 1.92830 R18 2.33246 -0.02063 0.00295 -0.01348 -0.01054 2.32192 R19 2.44821 0.04000 0.01773 0.00643 0.02416 2.47237 R20 1.79078 0.02589 0.01735 0.00142 0.01876 1.80954 A1 1.88055 0.00075 0.00036 0.00246 0.00281 1.88336 A2 1.88406 0.00062 0.00091 0.00116 0.00207 1.88613 A3 1.85968 -0.00015 -0.00005 0.00124 0.00118 1.86086 A4 1.90671 0.00030 -0.00028 0.00131 0.00088 1.90759 A5 1.86933 -0.00459 -0.00239 -0.01513 -0.01748 1.85185 A6 1.89700 0.00476 0.00465 0.02299 0.02749 1.92449 A7 2.04270 0.00269 0.00056 -0.00010 0.00040 2.04310 A8 1.87421 -0.00009 0.00035 0.00732 0.00748 1.88169 A9 1.86987 -0.00271 -0.00242 -0.01416 -0.01641 1.85346 A10 1.99744 0.00120 -0.00074 0.00433 0.00357 2.00101 A11 1.88973 -0.00200 -0.00124 -0.01023 -0.01147 1.87826 A12 1.90090 -0.00056 -0.00005 0.00177 0.00167 1.90257 A13 1.88697 0.00042 0.00106 -0.00231 -0.00125 1.88572 A14 1.92107 0.00074 0.00104 0.00730 0.00831 1.92938 A15 1.86276 0.00010 -0.00006 -0.00162 -0.00170 1.86106 A16 1.97813 -0.00265 -0.00249 -0.00282 -0.00532 1.97281 A17 1.91496 0.00170 0.00162 0.00126 0.00285 1.91782 A18 1.91937 0.00004 -0.00001 0.00073 0.00073 1.92011 A19 1.90181 -0.00043 -0.00047 -0.00375 -0.00421 1.89760 A20 1.88128 0.00198 0.00183 0.00488 0.00673 1.88801 A21 1.86458 -0.00054 -0.00038 -0.00015 -0.00053 1.86404 A22 1.91946 -0.00051 -0.00155 0.00318 0.00155 1.92101 A23 1.90885 -0.00213 -0.00241 0.00053 -0.00203 1.90682 A24 1.92778 0.00012 -0.00009 -0.00645 -0.00660 1.92119 A25 1.92951 0.00520 0.00617 0.01911 0.02527 1.95478 A26 1.89083 -0.00141 -0.00079 -0.00846 -0.00925 1.88158 A27 1.88718 -0.00124 -0.00123 -0.00810 -0.00934 1.87784 A28 1.89284 0.00273 0.00273 0.00471 0.00741 1.90024 A29 1.88461 0.00182 0.00258 0.00209 0.00464 1.88925 A30 1.85059 -0.00163 -0.00186 -0.00082 -0.00274 1.84785 A31 2.07929 0.00923 -0.00285 0.02209 0.01909 2.09838 A32 2.05489 -0.00909 -0.01275 -0.00189 -0.01478 2.04012 A33 2.14899 -0.00014 0.01560 -0.02031 -0.00485 2.14414 A34 2.00901 -0.02231 -0.01568 -0.04455 -0.06023 1.94878 D1 3.02160 0.00133 0.00199 0.02474 0.02679 3.04839 D2 -1.03319 0.00176 0.00084 0.01521 0.01618 -1.01701 D3 0.98158 -0.00141 -0.00083 0.00231 0.00130 0.98288 D4 1.01946 0.00081 0.00142 0.02147 0.02294 1.04240 D5 -3.03533 0.00124 0.00027 0.01194 0.01233 -3.02300 D6 -1.02056 -0.00193 -0.00140 -0.00096 -0.00254 -1.02310 D7 -3.05910 -0.00205 -0.00214 0.11117 0.10902 -2.95008 D8 -0.95337 -0.00218 -0.00217 0.10364 0.10146 -0.85190 D9 1.06587 -0.00343 -0.00294 0.09714 0.09419 1.16006 D10 1.09710 0.00190 0.00089 0.13042 0.13132 1.22843 D11 -3.08035 0.00177 0.00086 0.12288 0.12376 -2.95658 D12 -1.06111 0.00052 0.00009 0.11638 0.11649 -0.94462 D13 -1.00470 0.00372 0.00340 0.14327 0.14666 -0.85804 D14 1.10104 0.00359 0.00337 0.13573 0.13910 1.24014 D15 3.12027 0.00233 0.00260 0.12923 0.13183 -3.03108 D16 1.16363 0.00029 0.00059 -0.00306 -0.00246 1.16117 D17 -1.97387 0.00201 0.00230 0.02565 0.02803 -1.94584 D18 -2.97325 -0.00115 -0.00135 -0.01361 -0.01497 -2.98822 D19 0.17243 0.00057 0.00037 0.01509 0.01553 0.18796 D20 -0.86916 -0.00159 -0.00240 -0.01512 -0.01763 -0.88678 D21 2.27652 0.00013 -0.00068 0.01358 0.01287 2.28939 D22 -3.05379 -0.00163 -0.00133 -0.05387 -0.05522 -3.10901 D23 1.09921 -0.00048 -0.00019 -0.04800 -0.04820 1.05101 D24 -0.94683 -0.00086 -0.00068 -0.04899 -0.04969 -0.99651 D25 1.12214 -0.00016 -0.00004 -0.04195 -0.04200 1.08014 D26 -1.00805 0.00098 0.00109 -0.03608 -0.03498 -1.04303 D27 -3.05409 0.00061 0.00061 -0.03707 -0.03646 -3.09055 D28 -0.90642 -0.00092 -0.00112 -0.04267 -0.04379 -0.95021 D29 -3.03661 0.00023 0.00002 -0.03680 -0.03677 -3.07337 D30 1.20054 -0.00015 -0.00046 -0.03780 -0.03825 1.16229 D31 3.08824 0.00237 0.00248 0.05144 0.05389 -3.14105 D32 0.96620 -0.00239 -0.00265 0.02539 0.02274 0.98894 D33 -1.10879 0.00037 0.00045 0.03892 0.03934 -1.06945 D34 -1.05744 0.00244 0.00250 0.04840 0.05091 -1.00654 D35 3.10370 -0.00232 -0.00263 0.02235 0.01975 3.12345 D36 1.02871 0.00044 0.00047 0.03588 0.03635 1.06506 D37 0.95988 0.00263 0.00279 0.04888 0.05166 1.01155 D38 -1.16216 -0.00213 -0.00234 0.02283 0.02051 -1.14164 D39 3.04604 0.00064 0.00076 0.03636 0.03711 3.08315 D40 -3.07278 -0.00094 -0.00100 -0.02114 -0.02221 -3.09499 D41 -1.07476 -0.00051 -0.00053 -0.01863 -0.01919 -1.09395 D42 -0.96312 -0.00055 -0.00100 -0.00602 -0.00696 -0.97007 D43 1.03491 -0.00013 -0.00053 -0.00351 -0.00395 1.03096 D44 1.10187 0.00010 0.00056 -0.00992 -0.00941 1.09246 D45 3.09989 0.00052 0.00103 -0.00741 -0.00639 3.09350 D46 -3.09785 -0.00246 -0.00202 -0.02959 -0.03150 -3.12935 D47 0.04800 -0.00069 -0.00032 0.00024 -0.00020 0.04781 Item Value Threshold Converged? Maximum Force 0.039997 0.002500 NO RMS Force 0.006242 0.001667 NO Maximum Displacement 0.364729 0.010000 NO RMS Displacement 0.102438 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480732 0.000000 3 C 2.464359 1.540441 0.000000 4 C 3.858845 2.592709 1.539725 0.000000 5 C 5.020153 3.953335 2.561726 1.531706 0.000000 6 N 6.280712 5.057529 3.851226 2.465010 1.476059 7 C 2.385996 1.504777 2.597390 3.273485 4.651933 8 O 2.893007 2.373975 3.723354 4.347103 5.792848 9 O 3.299658 2.399352 2.814843 3.242986 4.365354 10 H 1.020012 2.040065 3.342414 4.602359 5.883292 11 H 1.019365 2.041543 2.636208 4.015811 5.040315 12 H 2.129747 1.101527 2.150457 2.736241 4.190083 13 H 2.588661 2.145237 1.097907 2.150203 2.799272 14 H 2.751003 2.162247 1.096402 2.181231 2.779849 15 H 4.126087 2.849391 2.173252 1.096987 2.151346 16 H 4.225467 2.827449 2.174349 1.096218 2.143665 17 H 5.153659 4.214870 2.776484 2.162347 1.102647 18 H 5.127778 4.269749 2.822628 2.167856 1.095922 19 H 7.055370 5.916826 4.597085 3.348039 2.047462 20 H 6.468979 5.152114 4.096973 2.667693 2.040383 21 H 4.039814 3.235455 3.768399 4.076035 5.163879 6 7 8 9 10 6 N 0.000000 7 C 5.577725 0.000000 8 O 6.623212 1.228706 0.000000 9 O 5.226063 1.308321 2.228323 0.000000 10 H 7.060875 2.539324 2.577447 3.651957 0.000000 11 H 6.329029 3.273324 3.793287 4.169869 1.635328 12 H 5.097810 2.098174 2.595102 3.143825 2.373170 13 H 4.145093 3.490999 4.508400 3.864888 3.516347 14 H 4.150180 2.812398 4.009729 2.628594 3.685535 15 H 2.678518 3.667557 4.550709 3.931393 4.742414 16 H 2.671987 2.967496 3.987736 2.670844 4.850774 17 H 2.148026 4.742295 5.946698 4.207933 6.067891 18 H 2.090258 5.241466 6.367433 5.131582 6.032170 19 H 1.019592 6.464085 7.551475 6.025947 7.890925 20 H 1.020415 5.392405 6.392298 4.881443 7.190938 21 H 5.887592 1.885026 2.333001 0.957568 4.223711 11 12 13 14 15 11 H 0.000000 12 H 2.389450 0.000000 13 H 2.321380 2.522874 0.000000 14 H 3.065941 3.054253 1.759695 0.000000 15 H 4.144486 2.548718 2.478856 3.083898 0.000000 16 H 4.609748 3.017711 3.063214 2.561912 1.760764 17 H 5.273931 4.701043 3.126206 2.541404 3.062128 18 H 4.930428 4.441428 2.614940 3.123879 2.492102 19 H 7.054950 6.024057 4.784750 4.755346 3.623098 20 H 6.670764 5.237320 4.623335 4.303243 3.001062 21 H 4.972862 3.878384 4.819904 3.551065 4.718081 16 17 18 19 20 16 H 0.000000 17 H 2.504253 0.000000 18 H 3.057210 1.774076 0.000000 19 H 3.593423 2.405174 2.382626 0.000000 20 H 2.438951 2.417411 2.930491 1.627871 0.000000 21 H 3.350359 4.964111 5.998423 6.679168 5.412630 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.054569 1.662989 0.265119 2 6 0 -1.117242 0.661078 -0.291801 3 6 0 0.280628 0.877429 0.318208 4 6 0 1.408994 0.082217 -0.363833 5 6 0 2.773863 0.289316 0.299770 6 7 0 3.804064 -0.499419 -0.404030 7 6 0 -1.760692 -0.680995 -0.070069 8 8 0 -2.797031 -0.975328 -0.660906 9 8 0 -1.187569 -1.476053 0.796601 10 1 0 -2.947479 1.559126 -0.216906 11 1 0 -1.702473 2.590280 0.030037 12 1 0 -1.031402 0.784102 -1.383065 13 1 0 0.518389 1.945928 0.233475 14 1 0 0.241985 0.648575 1.389763 15 1 0 1.483314 0.370784 -1.419572 16 1 0 1.178044 -0.989207 -0.343689 17 1 0 2.704157 0.019366 1.366586 18 1 0 3.063284 1.344827 0.243409 19 1 0 4.694845 -0.383658 0.078334 20 1 0 3.565366 -1.487612 -0.316034 21 1 0 -1.650994 -2.310717 0.870834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9340324 0.7392178 0.6418708 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.4337104195 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.696284249 A.U. after 13 cycles Convg = 0.3000D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030135146 RMS 0.004419103 Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00226 0.00230 0.00337 0.00742 0.00804 Eigenvalues --- 0.01365 0.02185 0.03320 0.03417 0.03927 Eigenvalues --- 0.04350 0.04391 0.04664 0.04707 0.04720 Eigenvalues --- 0.04732 0.04760 0.05449 0.07092 0.08328 Eigenvalues --- 0.08598 0.09001 0.12032 0.12358 0.12650 Eigenvalues --- 0.13530 0.16000 0.16000 0.16010 0.16017 Eigenvalues --- 0.18601 0.18867 0.21836 0.21924 0.22890 Eigenvalues --- 0.23569 0.26902 0.27273 0.28087 0.29063 Eigenvalues --- 0.34190 0.34304 0.34372 0.34420 0.34498 Eigenvalues --- 0.34629 0.34672 0.35590 0.35866 0.37035 Eigenvalues --- 0.43862 0.43930 0.43938 0.44085 0.62331 Eigenvalues --- 0.83767 1.011261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.57940 -0.27746 -0.30194 Cosine: 0.952 > 0.840 Length: 0.783 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08099428 RMS(Int)= 0.00323656 Iteration 2 RMS(Cart)= 0.00617924 RMS(Int)= 0.00044468 Iteration 3 RMS(Cart)= 0.00001670 RMS(Int)= 0.00044458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79818 -0.00055 0.00552 -0.00772 -0.00220 2.79598 R2 1.92754 -0.00034 -0.00166 0.00016 -0.00151 1.92604 R3 1.92632 -0.00030 -0.00203 0.00067 -0.00136 1.92496 R4 2.91101 -0.00364 -0.01132 -0.01067 -0.02199 2.88902 R5 2.84362 0.01007 0.03397 0.01492 0.04889 2.89250 R6 2.08158 0.00157 0.00512 0.00277 0.00789 2.08948 R7 2.90966 -0.00303 -0.00935 -0.00837 -0.01772 2.89193 R8 2.07474 0.00080 0.00227 0.00181 0.00407 2.07882 R9 2.07190 -0.00020 0.00155 -0.00226 -0.00071 2.07119 R10 2.89451 -0.00131 -0.00815 0.00058 -0.00757 2.88694 R11 2.07300 0.00043 0.00239 -0.00002 0.00237 2.07538 R12 2.07155 0.00167 0.00297 0.00445 0.00742 2.07897 R13 2.78935 -0.00154 0.00508 -0.01210 -0.00702 2.78232 R14 2.08370 0.00153 0.00687 0.00098 0.00785 2.09155 R15 2.07099 0.00085 0.00292 0.00121 0.00413 2.07512 R16 1.92675 -0.00020 -0.00126 0.00038 -0.00088 1.92587 R17 1.92830 -0.00020 -0.00170 0.00069 -0.00101 1.92729 R18 2.32192 -0.01571 0.00042 -0.02935 -0.02893 2.29299 R19 2.47237 0.03014 0.05325 0.01324 0.06649 2.53886 R20 1.80954 0.01655 0.04928 -0.00316 0.04611 1.85565 A1 1.88336 0.00073 0.00242 0.00730 0.00967 1.89303 A2 1.88613 0.00073 0.00322 0.00553 0.00870 1.89482 A3 1.86086 -0.00025 0.00057 0.00240 0.00285 1.86370 A4 1.90759 0.00138 -0.00012 0.01318 0.01125 1.91883 A5 1.85185 -0.00145 -0.01542 -0.01541 -0.03056 1.82129 A6 1.92449 0.00217 0.02622 0.03948 0.06437 1.98887 A7 2.04310 -0.00159 0.00147 -0.03139 -0.03016 2.01295 A8 1.88169 0.00081 0.00511 0.02185 0.02471 1.90640 A9 1.85346 -0.00116 -0.01486 -0.02449 -0.03827 1.81519 A10 2.00101 -0.00235 0.00043 -0.01493 -0.01450 1.98651 A11 1.87826 -0.00022 -0.00939 0.00219 -0.00710 1.87116 A12 1.90257 0.00077 0.00087 -0.00098 -0.00015 1.90242 A13 1.88572 0.00176 0.00163 0.01987 0.02142 1.90714 A14 1.92938 0.00063 0.00711 -0.00391 0.00310 1.93248 A15 1.86106 -0.00050 -0.00113 -0.00093 -0.00219 1.85886 A16 1.97281 -0.00137 -0.00860 -0.00133 -0.00992 1.96289 A17 1.91782 0.00111 0.00524 0.00402 0.00917 1.92699 A18 1.92011 -0.00047 0.00040 -0.00716 -0.00669 1.91342 A19 1.89760 -0.00034 -0.00348 -0.00332 -0.00677 1.89083 A20 1.88801 0.00144 0.00796 0.00953 0.01750 1.90551 A21 1.86404 -0.00032 -0.00115 -0.00168 -0.00281 1.86124 A22 1.92101 -0.00017 -0.00252 0.00745 0.00448 1.92549 A23 1.90682 -0.00113 -0.00651 0.00300 -0.00442 1.90239 A24 1.92119 -0.00026 -0.00402 -0.01278 -0.01707 1.90412 A25 1.95478 0.00283 0.02831 0.02274 0.05096 2.00575 A26 1.88158 -0.00050 -0.00711 -0.00719 -0.01424 1.86735 A27 1.87784 -0.00079 -0.00812 -0.01441 -0.02262 1.85522 A28 1.90024 0.00156 0.01033 0.00601 0.01618 1.91642 A29 1.88925 0.00157 0.00839 0.00695 0.01518 1.90443 A30 1.84785 -0.00110 -0.00569 -0.00038 -0.00642 1.84143 A31 2.09838 0.00672 0.00474 0.04654 0.05094 2.14932 A32 2.04012 -0.00771 -0.03678 -0.00921 -0.04634 1.99378 A33 2.14414 0.00100 0.03173 -0.03544 -0.00406 2.14008 A34 1.94878 -0.01414 -0.06960 -0.07271 -0.14231 1.80647 D1 3.04839 0.00221 0.01992 0.07222 0.09285 3.14124 D2 -1.01701 0.00017 0.01124 0.03171 0.04347 -0.97354 D3 0.98288 -0.00092 -0.00108 0.01393 0.01172 0.99460 D4 1.04240 0.00176 0.01643 0.06287 0.07994 1.12234 D5 -3.02300 -0.00029 0.00775 0.02237 0.03056 -2.99243 D6 -1.02310 -0.00138 -0.00458 0.00459 -0.00119 -1.02429 D7 -2.95008 -0.00236 0.05843 -0.19632 -0.13808 -3.08816 D8 -0.85190 -0.00177 0.05399 -0.17900 -0.12515 -0.97705 D9 1.16006 -0.00208 0.04807 -0.17943 -0.13154 1.02852 D10 1.22843 -0.00041 0.07806 -0.16417 -0.08615 1.14228 D11 -2.95658 0.00018 0.07362 -0.14684 -0.07322 -3.02980 D12 -0.94462 -0.00013 0.06770 -0.14727 -0.07961 -1.02423 D13 -0.85804 0.00153 0.09250 -0.12841 -0.03574 -0.89377 D14 1.24014 0.00212 0.08806 -0.11108 -0.02280 1.21733 D15 -3.03108 0.00180 0.08214 -0.11152 -0.02919 -3.06028 D16 1.16117 0.00041 -0.00013 0.01245 0.01247 1.17364 D17 -1.94584 0.00004 0.02134 -0.04639 -0.02541 -1.97125 D18 -2.98822 0.00002 -0.01165 -0.00331 -0.01461 -3.00283 D19 0.18796 -0.00035 0.00982 -0.06215 -0.05249 0.13546 D20 -0.88678 -0.00083 -0.01552 -0.01376 -0.02903 -0.91581 D21 2.28939 -0.00120 0.00595 -0.07261 -0.06691 2.22247 D22 -3.10901 -0.00061 -0.03494 -0.04374 -0.07877 3.09541 D23 1.05101 -0.00003 -0.02836 -0.04146 -0.06984 0.98117 D24 -0.99651 -0.00002 -0.03029 -0.03754 -0.06787 -1.06438 D25 1.08014 -0.00009 -0.02443 -0.05122 -0.07561 1.00453 D26 -1.04303 0.00049 -0.01785 -0.04894 -0.06668 -1.10971 D27 -3.09055 0.00050 -0.01978 -0.04502 -0.06471 3.12793 D28 -0.95021 -0.00085 -0.02784 -0.05947 -0.08738 -1.03758 D29 -3.07337 -0.00028 -0.02126 -0.05719 -0.07845 3.13137 D30 1.16229 -0.00026 -0.02319 -0.05327 -0.07648 1.08581 D31 -3.14105 0.00106 0.03672 0.05760 0.09416 -3.04688 D32 0.98894 -0.00161 0.00730 0.02222 0.02963 1.01858 D33 -1.06945 0.00017 0.02378 0.04548 0.06911 -1.00034 D34 -1.00654 0.00131 0.03504 0.05946 0.09445 -0.91208 D35 3.12345 -0.00136 0.00562 0.02408 0.02992 -3.12981 D36 1.06506 0.00043 0.02210 0.04734 0.06940 1.13446 D37 1.01155 0.00152 0.03612 0.06081 0.09686 1.10841 D38 -1.14164 -0.00115 0.00670 0.02543 0.03233 -1.10932 D39 3.08315 0.00064 0.02318 0.04869 0.07181 -3.12823 D40 -3.09499 -0.00074 -0.01507 -0.04501 -0.06049 3.12771 D41 -1.09395 -0.00040 -0.01230 -0.03867 -0.05118 -1.14513 D42 -0.97007 -0.00038 -0.00624 -0.02050 -0.02638 -0.99646 D43 1.03096 -0.00004 -0.00346 -0.01416 -0.01708 1.01389 D44 1.09246 -0.00002 -0.00420 -0.02948 -0.03392 1.05855 D45 3.09350 0.00032 -0.00143 -0.02313 -0.02461 3.06889 D46 -3.12935 -0.00099 -0.02273 -0.00322 -0.02673 3.12710 D47 0.04781 -0.00149 -0.00083 -0.06552 -0.06558 -0.01778 Item Value Threshold Converged? Maximum Force 0.030135 0.002500 NO RMS Force 0.004419 0.001667 NO Maximum Displacement 0.314987 0.010000 NO RMS Displacement 0.081370 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479566 0.000000 3 C 2.463589 1.528806 0.000000 4 C 3.848826 2.562980 1.530346 0.000000 5 C 5.003142 3.918556 2.542158 1.527701 0.000000 6 N 6.261565 5.021611 3.831247 2.462524 1.472342 7 C 2.377977 1.530648 2.585087 3.180285 4.593908 8 O 2.918618 2.417911 3.719509 4.264571 5.731018 9 O 3.304801 2.415812 2.746418 3.024407 4.202105 10 H 1.019214 2.045249 3.343430 4.594400 5.868379 11 H 1.018643 2.046084 2.683550 4.088697 5.091862 12 H 2.177174 1.105704 2.161770 2.742922 4.166708 13 H 2.639639 2.131327 1.100063 2.159473 2.763120 14 H 2.689618 2.151653 1.096027 2.174919 2.798649 15 H 4.144810 2.796260 2.172611 1.098243 2.143751 16 H 4.186855 2.821510 2.164141 1.100144 2.156015 17 H 5.130699 4.210100 2.767165 2.158662 1.106802 18 H 5.075225 4.175801 2.757072 2.153478 1.098107 19 H 7.040738 5.887047 4.583616 3.351537 2.055022 20 H 6.509862 5.198130 4.137801 2.702215 2.047300 21 H 3.990250 3.220209 3.720793 3.900241 5.060106 6 7 8 9 10 6 N 0.000000 7 C 5.515783 0.000000 8 O 6.552308 1.213397 0.000000 9 O 5.055856 1.343505 2.243836 0.000000 10 H 7.045491 2.506236 2.588920 3.645076 0.000000 11 H 6.376738 3.275708 3.820769 4.183783 1.635841 12 H 5.061794 2.093918 2.629646 3.125253 2.441174 13 H 4.092040 3.493373 4.529757 3.819713 3.573583 14 H 4.179783 2.819950 4.002806 2.609253 3.619280 15 H 2.630042 3.516487 4.414799 3.663169 4.763817 16 H 2.732797 2.863019 3.891108 2.380602 4.812655 17 H 2.183141 4.739209 5.931287 4.116299 6.045003 18 H 2.078114 5.146292 6.273066 4.959136 5.985314 19 H 1.019127 6.432472 7.505792 5.907009 7.878964 20 H 1.019879 5.404884 6.391672 4.768016 7.235671 21 H 5.778192 1.839936 2.227931 0.981970 4.133929 11 12 13 14 15 11 H 0.000000 12 H 2.452430 0.000000 13 H 2.423543 2.521131 0.000000 14 H 3.038121 3.063039 1.759685 0.000000 15 H 4.269711 2.520345 2.523602 3.084771 0.000000 16 H 4.654138 3.075136 3.070029 2.523511 1.763084 17 H 5.299723 4.708442 3.085107 2.569369 3.058166 18 H 4.943049 4.350834 2.521541 3.106284 2.496637 19 H 7.094003 5.979655 4.719775 4.809635 3.574889 20 H 6.774180 5.289057 4.628345 4.383068 2.974611 21 H 4.938083 3.821346 4.788333 3.561860 4.459731 16 17 18 19 20 16 H 0.000000 17 H 2.503276 0.000000 18 H 3.060712 1.764352 0.000000 19 H 3.661526 2.469354 2.368197 0.000000 20 H 2.543502 2.465514 2.928342 1.623121 0.000000 21 H 3.115343 4.948168 5.878755 6.633100 5.361238 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.088600 1.647362 0.253705 2 6 0 -1.118068 0.694913 -0.329410 3 6 0 0.263348 0.914921 0.287463 4 6 0 1.355147 0.022899 -0.307710 5 6 0 2.733191 0.312895 0.284547 6 7 0 3.764403 -0.476262 -0.409445 7 6 0 -1.737390 -0.681486 -0.074758 8 8 0 -2.758880 -1.058725 -0.610092 9 8 0 -1.050294 -1.443469 0.792587 10 1 0 -2.999445 1.481585 -0.172531 11 1 0 -1.810606 2.592654 -0.004709 12 1 0 -1.038508 0.752882 -1.430723 13 1 0 0.528054 1.970219 0.124936 14 1 0 0.196211 0.774255 1.372350 15 1 0 1.410912 0.160202 -1.395908 16 1 0 1.103165 -1.034148 -0.136033 17 1 0 2.692474 0.165767 1.380771 18 1 0 2.977475 1.371469 0.124588 19 1 0 4.681458 -0.267034 -0.017204 20 1 0 3.608048 -1.466860 -0.223914 21 1 0 -1.583838 -2.265994 0.847803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9433096 0.7594605 0.6543321 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.3751566334 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.699219778 A.U. after 13 cycles Convg = 0.3198D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008027604 RMS 0.001968940 Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.22D-01 RLast= 5.09D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00234 0.00371 0.00745 0.00803 Eigenvalues --- 0.01380 0.02287 0.03434 0.03519 0.03933 Eigenvalues --- 0.04280 0.04526 0.04610 0.04713 0.04738 Eigenvalues --- 0.04743 0.05148 0.05520 0.07196 0.08252 Eigenvalues --- 0.08459 0.09031 0.12069 0.12386 0.12745 Eigenvalues --- 0.15272 0.16000 0.16001 0.16011 0.16366 Eigenvalues --- 0.18146 0.18388 0.21868 0.21931 0.22864 Eigenvalues --- 0.25026 0.26970 0.27284 0.28096 0.29948 Eigenvalues --- 0.33919 0.34297 0.34373 0.34417 0.34475 Eigenvalues --- 0.34624 0.34777 0.35249 0.35732 0.36956 Eigenvalues --- 0.43864 0.43930 0.43951 0.44086 0.60345 Eigenvalues --- 0.83329 1.010051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.916 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72731 0.27269 Cosine: 0.916 > 0.500 Length: 1.091 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.10395066 RMS(Int)= 0.00294821 Iteration 2 RMS(Cart)= 0.00450626 RMS(Int)= 0.00009702 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00009694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79598 -0.00271 0.00060 -0.00785 -0.00725 2.78872 R2 1.92604 0.00031 0.00041 0.00011 0.00053 1.92656 R3 1.92496 0.00068 0.00037 0.00083 0.00120 1.92616 R4 2.88902 0.00330 0.00600 -0.00030 0.00570 2.89472 R5 2.89250 0.00244 -0.01333 0.02004 0.00670 2.89921 R6 2.08948 -0.00035 -0.00215 0.00220 0.00004 2.08952 R7 2.89193 0.00313 0.00483 0.00041 0.00524 2.89718 R8 2.07882 0.00003 -0.00111 0.00153 0.00042 2.07923 R9 2.07119 -0.00020 0.00019 -0.00136 -0.00116 2.07003 R10 2.88694 0.00160 0.00206 0.00189 0.00395 2.89089 R11 2.07538 -0.00000 -0.00065 0.00047 -0.00018 2.07520 R12 2.07897 -0.00268 -0.00202 -0.00126 -0.00329 2.07568 R13 2.78232 -0.00243 0.00192 -0.00909 -0.00718 2.77515 R14 2.09155 -0.00056 -0.00214 0.00121 -0.00093 2.09062 R15 2.07512 0.00023 -0.00113 0.00212 0.00099 2.07611 R16 1.92587 0.00013 0.00024 -0.00004 0.00020 1.92607 R17 1.92729 0.00038 0.00028 0.00057 0.00085 1.92814 R18 2.29299 -0.00087 0.00789 -0.01119 -0.00330 2.28969 R19 2.53886 0.00803 -0.01813 0.03028 0.01215 2.55101 R20 1.85565 -0.00319 -0.01257 0.01186 -0.00071 1.85494 A1 1.89303 0.00019 -0.00264 0.00514 0.00250 1.89554 A2 1.89482 0.00111 -0.00237 0.00938 0.00702 1.90184 A3 1.86370 -0.00058 -0.00078 -0.00152 -0.00229 1.86142 A4 1.91883 -0.00016 -0.00307 0.00598 0.00326 1.92209 A5 1.82129 -0.00165 0.00833 -0.00637 0.00187 1.82317 A6 1.98887 -0.00093 -0.01755 -0.00259 -0.01986 1.96901 A7 2.01295 0.00377 0.00822 0.00303 0.01127 2.02421 A8 1.90640 -0.00149 -0.00674 -0.00085 -0.00716 1.89923 A9 1.81519 0.00061 0.01044 0.00025 0.01048 1.82567 A10 1.98651 0.00542 0.00395 0.00665 0.01056 1.99707 A11 1.87116 -0.00116 0.00194 -0.00532 -0.00338 1.86777 A12 1.90242 -0.00238 0.00004 -0.00175 -0.00180 1.90062 A13 1.90714 -0.00303 -0.00584 -0.00574 -0.01153 1.89561 A14 1.93248 -0.00003 -0.00085 0.00823 0.00737 1.93985 A15 1.85886 0.00088 0.00060 -0.00317 -0.00253 1.85633 A16 1.96289 0.00070 0.00271 -0.00039 0.00232 1.96520 A17 1.92699 -0.00007 -0.00250 0.00384 0.00135 1.92834 A18 1.91342 0.00002 0.00182 -0.00332 -0.00151 1.91191 A19 1.89083 -0.00053 0.00185 -0.00519 -0.00335 1.88748 A20 1.90551 -0.00043 -0.00477 0.00443 -0.00034 1.90517 A21 1.86124 0.00028 0.00077 0.00072 0.00147 1.86271 A22 1.92549 0.00084 -0.00122 0.00404 0.00288 1.92836 A23 1.90239 0.00043 0.00121 -0.00174 -0.00035 1.90204 A24 1.90412 -0.00014 0.00465 -0.00126 0.00339 1.90750 A25 2.00575 -0.00179 -0.01390 -0.00154 -0.01540 1.99035 A26 1.86735 0.00048 0.00388 0.00587 0.00971 1.87706 A27 1.85522 0.00021 0.00617 -0.00564 0.00057 1.85579 A28 1.91642 -0.00065 -0.00441 0.00244 -0.00195 1.91448 A29 1.90443 0.00024 -0.00414 0.00828 0.00417 1.90860 A30 1.84143 0.00030 0.00175 0.00028 0.00209 1.84352 A31 2.14932 -0.00276 -0.01389 0.00951 -0.00461 2.14471 A32 1.99378 0.00691 0.01264 0.00030 0.01271 2.00649 A33 2.14008 -0.00414 0.00111 -0.00971 -0.00883 2.13125 A34 1.80647 0.00791 0.03881 -0.01017 0.02864 1.83510 D1 3.14124 -0.00214 -0.02532 0.01310 -0.01236 3.12887 D2 -0.97354 0.00128 -0.01185 0.01617 0.00422 -0.96932 D3 0.99460 0.00060 -0.00320 0.01151 0.00854 1.00315 D4 1.12234 -0.00214 -0.02180 0.00717 -0.01477 1.10758 D5 -2.99243 0.00128 -0.00833 0.01024 0.00182 -2.99061 D6 -1.02429 0.00059 0.00032 0.00558 0.00614 -1.01815 D7 -3.08816 0.00284 0.03765 0.13481 0.17252 -2.91564 D8 -0.97705 0.00161 0.03413 0.12802 0.16219 -0.81486 D9 1.02852 0.00083 0.03587 0.12065 0.15658 1.18510 D10 1.14228 0.00261 0.02349 0.13669 0.16017 1.30244 D11 -3.02980 0.00137 0.01997 0.12989 0.14983 -2.87997 D12 -1.02423 0.00060 0.02171 0.12252 0.14422 -0.88001 D13 -0.89377 0.00052 0.00975 0.13507 0.14478 -0.74900 D14 1.21733 -0.00072 0.00622 0.12827 0.13444 1.35178 D15 -3.06028 -0.00149 0.00796 0.12090 0.12883 -2.93145 D16 1.17364 -0.00165 -0.00340 -0.02731 -0.03074 1.14290 D17 -1.97125 0.00072 0.00693 0.00600 0.01301 -1.95824 D18 -3.00283 -0.00083 0.00398 -0.02256 -0.01867 -3.02150 D19 0.13546 0.00155 0.01431 0.01075 0.02508 0.16054 D20 -0.91581 -0.00016 0.00792 -0.02176 -0.01388 -0.92970 D21 2.22247 0.00221 0.01825 0.01155 0.02987 2.25234 D22 3.09541 -0.00038 0.02148 -0.02575 -0.00429 3.09111 D23 0.98117 -0.00014 0.01904 -0.02156 -0.00255 0.97863 D24 -1.06438 -0.00044 0.01851 -0.02271 -0.00424 -1.06862 D25 1.00453 -0.00030 0.02062 -0.01926 0.00135 1.00588 D26 -1.10971 -0.00006 0.01818 -0.01507 0.00310 -1.10661 D27 3.12793 -0.00036 0.01765 -0.01622 0.00141 3.12934 D28 -1.03758 0.00047 0.02383 -0.01676 0.00712 -1.03047 D29 3.13137 0.00072 0.02139 -0.01256 0.00886 3.14023 D30 1.08581 0.00041 0.02085 -0.01372 0.00717 1.09299 D31 -3.04688 -0.00086 -0.02568 -0.02967 -0.05532 -3.10221 D32 1.01858 0.00054 -0.00808 -0.02931 -0.03741 0.98117 D33 -1.00034 0.00013 -0.01885 -0.02094 -0.03976 -1.04010 D34 -0.91208 -0.00086 -0.02576 -0.02869 -0.05445 -0.96653 D35 -3.12981 0.00054 -0.00816 -0.02834 -0.03653 3.11684 D36 1.13446 0.00013 -0.01893 -0.01997 -0.03888 1.09558 D37 1.10841 -0.00104 -0.02641 -0.02830 -0.05471 1.05370 D38 -1.10932 0.00035 -0.00882 -0.02794 -0.03679 -1.14611 D39 -3.12823 -0.00006 -0.01958 -0.01958 -0.03914 3.11581 D40 3.12771 0.00011 0.01649 -0.02121 -0.00462 3.12309 D41 -1.14513 0.00025 0.01396 -0.01488 -0.00086 -1.14599 D42 -0.99646 0.00000 0.00719 -0.02144 -0.01431 -1.01077 D43 1.01389 0.00014 0.00466 -0.01511 -0.01055 1.00334 D44 1.05855 -0.00046 0.00925 -0.02537 -0.01610 1.04244 D45 3.06889 -0.00033 0.00671 -0.01904 -0.01234 3.05655 D46 3.12710 -0.00143 0.00729 -0.03950 -0.03203 3.09507 D47 -0.01778 0.00093 0.01788 -0.00635 0.01136 -0.00642 Item Value Threshold Converged? Maximum Force 0.008028 0.002500 NO RMS Force 0.001969 0.001667 NO Maximum Displacement 0.343888 0.010000 NO RMS Displacement 0.103912 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475728 0.000000 3 C 2.465770 1.531820 0.000000 4 C 3.845316 2.576629 1.533120 0.000000 5 C 4.998591 3.932058 2.548172 1.529793 0.000000 6 N 6.254096 5.038621 3.836561 2.463627 1.468544 7 C 2.379537 1.534195 2.599829 3.298905 4.688538 8 O 2.902911 2.416681 3.729701 4.371803 5.822159 9 O 3.312704 2.433969 2.786928 3.253602 4.391955 10 H 1.019492 2.043818 3.346860 4.595502 5.867966 11 H 1.019280 2.048051 2.684596 4.031820 5.040738 12 H 2.160068 1.105727 2.159120 2.695652 4.141273 13 H 2.569836 2.131554 1.100284 2.153542 2.759794 14 H 2.765271 2.152512 1.095411 2.182206 2.807987 15 H 4.091794 2.812215 2.175963 1.098147 2.143016 16 H 4.232274 2.836873 2.164174 1.098404 2.156304 17 H 5.148956 4.210501 2.755917 2.159863 1.106310 18 H 5.051612 4.201546 2.784359 2.158192 1.098632 19 H 7.029726 5.901238 4.587280 3.351812 2.050402 20 H 6.518841 5.208596 4.131163 2.707151 2.047160 21 H 4.001255 3.247307 3.762692 4.143343 5.269145 6 7 8 9 10 6 N 0.000000 7 C 5.638983 0.000000 8 O 6.680281 1.211652 0.000000 9 O 5.295964 1.349936 2.242625 0.000000 10 H 7.043612 2.507262 2.570035 3.648339 0.000000 11 H 6.309419 3.280888 3.809651 4.198444 1.635185 12 H 5.031567 2.105180 2.642505 3.157506 2.425969 13 H 4.103283 3.491744 4.525827 3.830363 3.521642 14 H 4.173870 2.775142 3.962318 2.535348 3.679122 15 H 2.653677 3.674745 4.568196 3.938971 4.721124 16 H 2.708903 3.012903 4.026665 2.697176 4.858873 17 H 2.168908 4.792962 5.983526 4.239705 6.064620 18 H 2.082422 5.235376 6.357639 5.122582 5.967028 19 H 1.019231 6.542732 7.622038 6.123872 7.873288 20 H 1.020328 5.530515 6.526540 5.022626 7.250771 21 H 6.059275 1.864990 2.251839 0.981593 4.143264 11 12 13 14 15 11 H 0.000000 12 H 2.436242 0.000000 13 H 2.358130 2.570996 0.000000 14 H 3.140968 3.053418 1.757706 0.000000 15 H 4.136635 2.481838 2.516254 3.090642 0.000000 16 H 4.641483 2.987409 3.063913 2.532398 1.762579 17 H 5.290434 4.671487 3.057697 2.561992 3.057141 18 H 4.875014 4.363528 2.541457 3.142352 2.483571 19 H 7.026795 5.954576 4.726450 4.804071 3.590313 20 H 6.723607 5.237821 4.627837 4.357563 3.015642 21 H 4.954691 3.870080 4.799801 3.486294 4.770929 16 17 18 19 20 16 H 0.000000 17 H 2.517791 0.000000 18 H 3.062669 1.764753 0.000000 19 H 3.644784 2.455837 2.366017 0.000000 20 H 2.522932 2.449003 2.933300 1.624849 0.000000 21 H 3.449833 5.082639 6.056742 6.889227 5.668123 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.007432 1.692100 0.248316 2 6 0 -1.080739 0.684645 -0.303088 3 6 0 0.293586 0.813121 0.361137 4 6 0 1.413019 0.037662 -0.343129 5 6 0 2.778575 0.251293 0.312526 6 7 0 3.822774 -0.467504 -0.428823 7 6 0 -1.803480 -0.653135 -0.098775 8 8 0 -2.836904 -0.935678 -0.664731 9 8 0 -1.228193 -1.480057 0.799875 10 1 0 -2.909059 1.594087 -0.217332 11 1 0 -1.659932 2.622492 0.019087 12 1 0 -0.956834 0.770112 -1.398522 13 1 0 0.552899 1.882411 0.360318 14 1 0 0.208640 0.517035 1.412347 15 1 0 1.487737 0.341645 -1.395716 16 1 0 1.175416 -1.034731 -0.339910 17 1 0 2.712036 -0.026878 1.381224 18 1 0 3.030338 1.320378 0.286720 19 1 0 4.728999 -0.302789 0.007592 20 1 0 3.660129 -1.471989 -0.353823 21 1 0 -1.822752 -2.259589 0.848390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9567271 0.7309550 0.6381447 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4190980656 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700057752 A.U. after 13 cycles Convg = 0.4010D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004253865 RMS 0.000737429 Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.44D-01 RLast= 4.81D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00233 0.00430 0.00745 0.00798 Eigenvalues --- 0.01382 0.02378 0.03423 0.03655 0.03930 Eigenvalues --- 0.04296 0.04500 0.04557 0.04617 0.04708 Eigenvalues --- 0.04739 0.05250 0.05498 0.07210 0.08272 Eigenvalues --- 0.08578 0.09065 0.12163 0.12540 0.12748 Eigenvalues --- 0.15665 0.16001 0.16002 0.16013 0.16335 Eigenvalues --- 0.18283 0.18842 0.21877 0.21938 0.23131 Eigenvalues --- 0.25071 0.27038 0.27302 0.28135 0.30901 Eigenvalues --- 0.33897 0.34294 0.34372 0.34422 0.34448 Eigenvalues --- 0.34639 0.34734 0.35244 0.35942 0.37434 Eigenvalues --- 0.43870 0.43929 0.43966 0.44090 0.59173 Eigenvalues --- 0.80854 1.012171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.88479 0.12169 -0.22576 0.23241 -0.01314 Cosine: 0.758 > 0.670 Length: 1.409 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03473220 RMS(Int)= 0.00030703 Iteration 2 RMS(Cart)= 0.00062360 RMS(Int)= 0.00005838 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005838 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78872 -0.00095 0.00082 -0.00290 -0.00208 2.78664 R2 1.92656 -0.00011 0.00003 -0.00023 -0.00020 1.92636 R3 1.92616 -0.00018 -0.00006 -0.00026 -0.00031 1.92585 R4 2.89472 0.00026 0.00040 0.00238 0.00278 2.89750 R5 2.89921 -0.00248 -0.00408 -0.00137 -0.00545 2.89376 R6 2.08952 -0.00022 -0.00043 -0.00043 -0.00086 2.08866 R7 2.89718 -0.00015 0.00009 0.00135 0.00144 2.89861 R8 2.07923 -0.00013 -0.00029 -0.00015 -0.00044 2.07879 R9 2.07003 -0.00016 0.00007 -0.00016 -0.00009 2.06994 R10 2.89089 0.00021 -0.00001 0.00095 0.00094 2.89183 R11 2.07520 -0.00022 -0.00019 -0.00024 -0.00043 2.07477 R12 2.07568 0.00038 0.00034 -0.00092 -0.00058 2.07510 R13 2.77515 -0.00036 0.00115 -0.00150 -0.00035 2.77480 R14 2.09062 -0.00007 -0.00039 0.00014 -0.00025 2.09037 R15 2.07611 -0.00035 -0.00030 -0.00072 -0.00102 2.07510 R16 1.92607 -0.00013 0.00001 -0.00025 -0.00024 1.92583 R17 1.92814 -0.00028 -0.00000 -0.00062 -0.00062 1.92752 R18 2.28969 0.00165 0.00279 -0.00057 0.00222 2.29191 R19 2.55101 0.00174 -0.00456 0.00463 0.00007 2.55108 R20 1.85494 -0.00425 -0.00206 -0.00387 -0.00593 1.84901 A1 1.89554 0.00001 -0.00081 0.00062 -0.00018 1.89536 A2 1.90184 -0.00031 -0.00112 -0.00060 -0.00171 1.90013 A3 1.86142 0.00018 0.00002 0.00114 0.00117 1.86259 A4 1.92209 0.00004 -0.00052 -0.00065 -0.00099 1.92110 A5 1.82317 0.00123 0.00319 0.00061 0.00377 1.82694 A6 1.96901 -0.00033 -0.00288 0.00167 -0.00104 1.96797 A7 2.02421 -0.00158 -0.00153 0.00052 -0.00098 2.02323 A8 1.89923 0.00058 -0.00062 0.00055 0.00016 1.89939 A9 1.82567 0.00002 0.00191 -0.00267 -0.00090 1.82477 A10 1.99707 -0.00140 -0.00216 0.00203 -0.00013 1.99695 A11 1.86777 0.00043 0.00274 -0.00082 0.00191 1.86969 A12 1.90062 0.00075 -0.00016 0.00019 0.00006 1.90068 A13 1.89561 0.00088 0.00184 0.00085 0.00270 1.89830 A14 1.93985 -0.00031 -0.00255 -0.00191 -0.00445 1.93540 A15 1.85633 -0.00024 0.00064 -0.00047 0.00019 1.85653 A16 1.96520 0.00036 0.00059 0.00081 0.00140 1.96661 A17 1.92834 -0.00037 -0.00057 -0.00113 -0.00169 1.92665 A18 1.91191 0.00008 -0.00003 0.00142 0.00138 1.91329 A19 1.88748 0.00029 0.00122 0.00169 0.00291 1.89039 A20 1.90517 -0.00041 -0.00115 -0.00281 -0.00396 1.90121 A21 1.86271 0.00003 -0.00011 -0.00006 -0.00017 1.86254 A22 1.92836 -0.00001 -0.00079 0.00051 -0.00021 1.92816 A23 1.90204 0.00015 0.00023 0.00113 0.00151 1.90355 A24 1.90750 -0.00015 0.00094 -0.00207 -0.00110 1.90640 A25 1.99035 -0.00010 -0.00284 0.00287 0.00005 1.99040 A26 1.87706 0.00001 0.00074 -0.00248 -0.00176 1.87530 A27 1.85579 0.00010 0.00172 -0.00027 0.00144 1.85723 A28 1.91448 0.00000 -0.00103 0.00145 0.00043 1.91491 A29 1.90860 -0.00038 -0.00115 -0.00114 -0.00228 1.90632 A30 1.84352 0.00026 0.00014 0.00223 0.00240 1.84592 A31 2.14471 -0.00025 -0.00360 0.00080 -0.00273 2.14198 A32 2.00649 -0.00140 0.00025 -0.00112 -0.00080 2.00568 A33 2.13125 0.00168 0.00356 0.00012 0.00374 2.13500 A34 1.83510 0.00156 0.00747 0.00445 0.01193 1.84703 D1 3.12887 0.00059 -0.00366 0.00167 -0.00207 3.12680 D2 -0.96932 -0.00053 -0.00367 0.00230 -0.00145 -0.97077 D3 1.00315 0.00004 -0.00127 0.00027 -0.00085 1.00230 D4 1.10758 0.00054 -0.00267 0.00030 -0.00245 1.10513 D5 -2.99061 -0.00058 -0.00269 0.00093 -0.00183 -2.99244 D6 -1.01815 -0.00001 -0.00029 -0.00109 -0.00122 -1.01938 D7 -2.91564 -0.00064 -0.04488 -0.00009 -0.04496 -2.96060 D8 -0.81486 -0.00011 -0.04195 0.00166 -0.04028 -0.85514 D9 1.18510 0.00021 -0.03983 0.00079 -0.03904 1.14606 D10 1.30244 -0.00120 -0.04772 -0.00075 -0.04847 1.25397 D11 -2.87997 -0.00066 -0.04479 0.00101 -0.04379 -2.92375 D12 -0.88001 -0.00035 -0.04267 0.00013 -0.04254 -0.92255 D13 -0.74900 -0.00064 -0.04874 0.00194 -0.04681 -0.79580 D14 1.35178 -0.00010 -0.04581 0.00370 -0.04212 1.30965 D15 -2.93145 0.00021 -0.04369 0.00282 -0.04088 -2.97233 D16 1.14290 0.00012 0.00422 -0.01671 -0.01246 1.13044 D17 -1.95824 -0.00072 -0.00759 -0.01120 -0.01885 -1.97709 D18 -3.02150 0.00011 0.00521 -0.01679 -0.01155 -3.03305 D19 0.16054 -0.00073 -0.00660 -0.01127 -0.01794 0.14260 D20 -0.92970 -0.00006 0.00505 -0.01769 -0.01256 -0.94225 D21 2.25234 -0.00090 -0.00676 -0.01217 -0.01895 2.23340 D22 3.09111 0.00046 0.01196 0.01302 0.02500 3.11612 D23 0.97863 0.00010 0.01039 0.01111 0.02151 1.00013 D24 -1.06862 0.00023 0.01088 0.01099 0.02188 -1.04674 D25 1.00588 0.00019 0.00856 0.01216 0.02072 1.02660 D26 -1.10661 -0.00016 0.00699 0.01024 0.01722 -1.08938 D27 3.12934 -0.00003 0.00747 0.01013 0.01759 -3.13626 D28 -1.03047 0.00014 0.00811 0.01331 0.02141 -1.00906 D29 3.14023 -0.00022 0.00653 0.01139 0.01792 -3.12504 D30 1.09299 -0.00009 0.00702 0.01127 0.01829 1.11128 D31 -3.10221 0.00006 -0.00459 0.00939 0.00481 -3.09740 D32 0.98117 0.00008 -0.00074 0.00457 0.00381 0.98498 D33 -1.04010 -0.00004 -0.00356 0.00540 0.00186 -1.03823 D34 -0.96653 0.00003 -0.00404 0.00967 0.00564 -0.96089 D35 3.11684 0.00005 -0.00018 0.00485 0.00464 3.12148 D36 1.09558 -0.00006 -0.00300 0.00568 0.00269 1.09827 D37 1.05370 0.00001 -0.00413 0.00903 0.00491 1.05861 D38 -1.14611 0.00003 -0.00028 0.00421 0.00391 -1.14220 D39 3.11581 -0.00008 -0.00309 0.00504 0.00196 3.11777 D40 3.12309 -0.00021 0.00491 -0.01341 -0.00844 3.11465 D41 -1.14599 -0.00012 0.00393 -0.01057 -0.00660 -1.15259 D42 -1.01077 -0.00009 0.00291 -0.00940 -0.00657 -1.01733 D43 1.00334 0.00000 0.00192 -0.00656 -0.00473 0.99861 D44 1.04244 -0.00003 0.00375 -0.00970 -0.00592 1.03652 D45 3.05655 0.00007 0.00276 -0.00686 -0.00408 3.05247 D46 3.09507 0.00050 0.01023 -0.00361 0.00646 3.10154 D47 -0.00642 -0.00028 -0.00172 0.00184 0.00027 -0.00615 Item Value Threshold Converged? Maximum Force 0.004254 0.002500 NO RMS Force 0.000737 0.001667 YES Maximum Displacement 0.128551 0.010000 NO RMS Displacement 0.034718 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474627 0.000000 3 C 2.465242 1.533290 0.000000 4 C 3.849960 2.578401 1.533881 0.000000 5 C 5.006711 3.935642 2.550411 1.530290 0.000000 6 N 6.262882 5.041106 3.837986 2.463713 1.468360 7 C 2.379840 1.531311 2.597831 3.270508 4.660309 8 O 2.896866 2.413296 3.728845 4.353318 5.801869 9 O 3.321655 2.430889 2.780836 3.188931 4.325307 10 H 1.019386 2.042647 3.346638 4.599751 5.875450 11 H 1.019115 2.045773 2.680996 4.047952 5.063469 12 H 2.158022 1.105274 2.160189 2.714989 4.161379 13 H 2.588051 2.134110 1.100051 2.156036 2.773992 14 H 2.746179 2.153808 1.095363 2.179643 2.797180 15 H 4.113966 2.821273 2.175240 1.097921 2.145448 16 H 4.219409 2.829762 2.165627 1.098097 2.153596 17 H 5.144835 4.210130 2.761393 2.161315 1.106177 18 H 5.074596 4.211302 2.784757 2.157416 1.098095 19 H 7.039466 5.904328 4.589120 3.352002 2.050446 20 H 6.517041 5.207080 4.133653 2.708249 2.045180 21 H 4.014580 3.247154 3.754739 4.073706 5.190019 6 7 8 9 10 6 N 0.000000 7 C 5.601125 0.000000 8 O 6.651810 1.212827 0.000000 9 O 5.207909 1.349975 2.245980 0.000000 10 H 7.051784 2.509467 2.564338 3.659533 0.000000 11 H 6.337428 3.279541 3.804098 4.203162 1.635681 12 H 5.055469 2.101674 2.641347 3.147812 2.423341 13 H 4.112195 3.494730 4.527248 3.835496 3.534710 14 H 4.166682 2.790733 3.974172 2.566103 3.665587 15 H 2.653835 3.648606 4.554105 3.872336 4.743617 16 H 2.707686 2.968684 3.993846 2.603546 4.845072 17 H 2.168678 4.765706 5.960538 4.182311 6.059216 18 H 2.080563 5.217731 6.347829 5.072342 5.989978 19 H 1.019107 6.507696 7.595148 6.042015 7.882389 20 H 1.019998 5.485609 6.490298 4.922488 7.247649 21 H 5.952222 1.870913 2.266928 0.978455 4.162549 11 12 13 14 15 11 H 0.000000 12 H 2.433039 0.000000 13 H 2.370407 2.555983 0.000000 14 H 3.111166 3.056909 1.757607 0.000000 15 H 4.174161 2.508659 2.511059 3.087812 0.000000 16 H 4.641672 3.006140 3.066148 2.537157 1.762041 17 H 5.297879 4.687029 3.080511 2.553747 3.059540 18 H 4.912643 4.383124 2.555279 3.125086 2.486232 19 H 7.055348 5.976934 4.737490 4.795870 3.589355 20 H 6.741147 5.262271 4.637028 4.354787 3.016736 21 H 4.964024 3.865267 4.803678 3.510651 4.699020 16 17 18 19 20 16 H 0.000000 17 H 2.514416 0.000000 18 H 3.059676 1.765169 0.000000 19 H 3.644702 2.458136 2.362169 0.000000 20 H 2.523005 2.445177 2.930264 1.625964 0.000000 21 H 3.349321 5.010073 5.996345 6.786498 5.544181 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.039146 1.674420 0.254520 2 6 0 -1.098748 0.687347 -0.307497 3 6 0 0.283017 0.850874 0.336680 4 6 0 1.399233 0.049507 -0.344981 5 6 0 2.766048 0.269255 0.307180 6 7 0 3.806221 -0.471009 -0.418169 7 6 0 -1.781985 -0.666005 -0.091770 8 8 0 -2.823409 -0.968698 -0.634690 9 8 0 -1.159011 -1.484722 0.782323 10 1 0 -2.944575 1.555353 -0.198437 11 1 0 -1.714085 2.610983 0.018341 12 1 0 -0.993395 0.773535 -1.404357 13 1 0 0.536935 1.920267 0.291563 14 1 0 0.211601 0.595078 1.399360 15 1 0 1.474732 0.324400 -1.405247 16 1 0 1.157093 -1.021075 -0.312731 17 1 0 2.698658 0.015542 1.381758 18 1 0 3.024110 1.335353 0.255702 19 1 0 4.714406 -0.296313 0.009920 20 1 0 3.639467 -1.472039 -0.315555 21 1 0 -1.720492 -2.283468 0.846498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9525351 0.7389839 0.6416450 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.0629273500 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700248445 A.U. after 12 cycles Convg = 0.4411D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001672257 RMS 0.000282957 Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.51D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00233 0.00445 0.00742 0.00771 Eigenvalues --- 0.01135 0.02243 0.03411 0.03566 0.03929 Eigenvalues --- 0.04326 0.04489 0.04561 0.04608 0.04711 Eigenvalues --- 0.04743 0.05240 0.05505 0.07191 0.08284 Eigenvalues --- 0.08589 0.09067 0.12256 0.12608 0.12751 Eigenvalues --- 0.15916 0.15998 0.16011 0.16105 0.16901 Eigenvalues --- 0.18303 0.18473 0.21878 0.22022 0.22986 Eigenvalues --- 0.24906 0.27231 0.27506 0.28068 0.29853 Eigenvalues --- 0.33699 0.34287 0.34389 0.34417 0.34470 Eigenvalues --- 0.34648 0.34758 0.35094 0.35485 0.36552 Eigenvalues --- 0.43865 0.43928 0.43947 0.44078 0.58504 Eigenvalues --- 0.72929 1.020401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.07070 -0.01682 0.01100 -0.19978 0.13388 DIIS coeff's: 0.00102 Cosine: 0.787 > 0.500 Length: 1.102 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01227697 RMS(Int)= 0.00009142 Iteration 2 RMS(Cart)= 0.00012134 RMS(Int)= 0.00002418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002418 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78664 -0.00032 -0.00083 -0.00110 -0.00193 2.78471 R2 1.92636 -0.00004 0.00002 -0.00018 -0.00016 1.92620 R3 1.92585 -0.00005 0.00006 -0.00021 -0.00015 1.92570 R4 2.89750 -0.00042 0.00003 -0.00058 -0.00054 2.89696 R5 2.89376 -0.00082 0.00026 -0.00210 -0.00184 2.89192 R6 2.08866 0.00015 0.00006 0.00033 0.00039 2.08905 R7 2.89861 -0.00032 -0.00007 -0.00031 -0.00039 2.89823 R8 2.07879 -0.00005 0.00005 -0.00021 -0.00016 2.07863 R9 2.06994 0.00006 -0.00019 0.00038 0.00019 2.07012 R10 2.89183 -0.00004 0.00028 -0.00005 0.00023 2.89205 R11 2.07477 -0.00006 -0.00007 -0.00012 -0.00019 2.07458 R12 2.07510 0.00016 0.00014 -0.00032 -0.00019 2.07492 R13 2.77480 -0.00009 -0.00080 -0.00001 -0.00081 2.77399 R14 2.09037 -0.00007 -0.00004 -0.00010 -0.00014 2.09023 R15 2.07510 0.00005 0.00006 0.00000 0.00006 2.07516 R16 1.92583 -0.00009 -0.00001 -0.00028 -0.00028 1.92555 R17 1.92752 -0.00002 0.00004 -0.00023 -0.00020 1.92732 R18 2.29191 -0.00043 -0.00050 -0.00014 -0.00064 2.29127 R19 2.55108 0.00110 0.00158 0.00196 0.00354 2.55462 R20 1.84901 -0.00167 -0.00013 -0.00276 -0.00288 1.84613 A1 1.89536 0.00003 0.00037 0.00036 0.00073 1.89608 A2 1.90013 0.00004 0.00054 0.00020 0.00073 1.90086 A3 1.86259 0.00002 -0.00001 0.00089 0.00087 1.86346 A4 1.92110 0.00005 0.00072 -0.00094 -0.00015 1.92095 A5 1.82694 0.00042 0.00076 0.00167 0.00242 1.82936 A6 1.96797 -0.00009 -0.00071 0.00061 -0.00005 1.96792 A7 2.02323 -0.00058 -0.00148 0.00000 -0.00146 2.02177 A8 1.89939 0.00008 0.00022 -0.00166 -0.00137 1.89803 A9 1.82477 0.00011 0.00025 0.00055 0.00074 1.82551 A10 1.99695 -0.00060 -0.00086 -0.00020 -0.00106 1.99589 A11 1.86969 0.00019 0.00105 -0.00084 0.00021 1.86990 A12 1.90068 0.00016 -0.00033 -0.00014 -0.00046 1.90022 A13 1.89830 0.00022 0.00112 -0.00077 0.00035 1.89866 A14 1.93540 0.00012 -0.00085 0.00101 0.00017 1.93557 A15 1.85653 -0.00006 -0.00004 0.00097 0.00094 1.85747 A16 1.96661 -0.00004 0.00032 -0.00050 -0.00018 1.96643 A17 1.92665 0.00005 0.00015 -0.00013 0.00003 1.92669 A18 1.91329 -0.00009 -0.00052 0.00019 -0.00033 1.91296 A19 1.89039 -0.00003 0.00016 -0.00044 -0.00028 1.89010 A20 1.90121 0.00010 -0.00008 0.00023 0.00014 1.90135 A21 1.86254 0.00002 -0.00004 0.00071 0.00067 1.86322 A22 1.92816 -0.00010 0.00023 -0.00069 -0.00042 1.92773 A23 1.90355 -0.00004 0.00009 -0.00141 -0.00125 1.90229 A24 1.90640 0.00005 -0.00011 0.00091 0.00081 1.90721 A25 1.99040 -0.00001 -0.00097 0.00012 -0.00085 1.98955 A26 1.87530 0.00011 0.00073 0.00078 0.00151 1.87680 A27 1.85723 0.00001 -0.00007 0.00043 0.00036 1.85760 A28 1.91491 -0.00006 -0.00004 0.00023 0.00019 1.91511 A29 1.90632 0.00017 0.00040 0.00088 0.00129 1.90760 A30 1.84592 -0.00002 0.00025 0.00066 0.00092 1.84684 A31 2.14198 0.00017 0.00031 0.00015 0.00046 2.14245 A32 2.00568 -0.00051 -0.00029 -0.00105 -0.00134 2.00434 A33 2.13500 0.00034 0.00006 0.00112 0.00119 2.13618 A34 1.84703 -0.00025 0.00140 -0.00081 0.00058 1.84761 D1 3.12680 0.00022 0.00158 0.00181 0.00336 3.13016 D2 -0.97077 -0.00019 0.00076 0.00232 0.00304 -0.96773 D3 1.00230 0.00013 0.00099 0.00420 0.00526 1.00755 D4 1.10513 0.00016 0.00111 0.00045 0.00154 1.10667 D5 -2.99244 -0.00025 0.00029 0.00097 0.00121 -2.99123 D6 -1.01938 0.00007 0.00052 0.00284 0.00343 -1.01594 D7 -2.96060 -0.00007 -0.01753 0.01274 -0.00479 -2.96539 D8 -0.85514 -0.00003 -0.01590 0.01104 -0.00486 -0.86000 D9 1.14606 0.00008 -0.01554 0.01167 -0.00387 1.14219 D10 1.25397 -0.00026 -0.01811 0.01128 -0.00683 1.24714 D11 -2.92375 -0.00022 -0.01648 0.00958 -0.00690 -2.93065 D12 -0.92255 -0.00011 -0.01612 0.01021 -0.00592 -0.92847 D13 -0.79580 -0.00009 -0.01764 0.01177 -0.00586 -0.80167 D14 1.30965 -0.00005 -0.01601 0.01007 -0.00593 1.30372 D15 -2.97233 0.00006 -0.01565 0.01070 -0.00495 -2.97728 D16 1.13044 0.00002 -0.00140 -0.01281 -0.01420 1.11624 D17 -1.97709 -0.00040 -0.00608 -0.02010 -0.02622 -2.00331 D18 -3.03305 0.00004 -0.00074 -0.01278 -0.01351 -3.04656 D19 0.14260 -0.00038 -0.00542 -0.02007 -0.02553 0.11707 D20 -0.94225 -0.00012 -0.00112 -0.01447 -0.01554 -0.95779 D21 2.23340 -0.00053 -0.00580 -0.02176 -0.02756 2.20584 D22 3.11612 0.00003 0.00389 0.00006 0.00395 3.12007 D23 1.00013 0.00007 0.00336 0.00106 0.00442 1.00455 D24 -1.04674 0.00007 0.00362 0.00015 0.00378 -1.04296 D25 1.02660 0.00002 0.00230 0.00182 0.00412 1.03072 D26 -1.08938 0.00005 0.00177 0.00282 0.00458 -1.08480 D27 -3.13626 0.00006 0.00204 0.00191 0.00394 -3.13231 D28 -1.00906 -0.00011 0.00214 0.00053 0.00267 -1.00639 D29 -3.12504 -0.00008 0.00161 0.00152 0.00313 -3.12191 D30 1.11128 -0.00007 0.00188 0.00061 0.00249 1.11377 D31 -3.09740 -0.00010 -0.00382 0.00059 -0.00323 -3.10062 D32 0.98498 0.00001 -0.00287 0.00192 -0.00096 0.98402 D33 -1.03823 0.00000 -0.00284 0.00169 -0.00114 -1.03938 D34 -0.96089 -0.00009 -0.00329 -0.00021 -0.00350 -0.96439 D35 3.12148 0.00003 -0.00234 0.00113 -0.00123 3.12025 D36 1.09827 0.00001 -0.00231 0.00089 -0.00142 1.09685 D37 1.05861 -0.00004 -0.00331 0.00052 -0.00278 1.05583 D38 -1.14220 0.00008 -0.00236 0.00185 -0.00051 -1.14271 D39 3.11777 0.00007 -0.00232 0.00162 -0.00070 3.11707 D40 3.11465 0.00001 -0.00177 -0.00567 -0.00741 3.10724 D41 -1.15259 0.00005 -0.00124 -0.00426 -0.00547 -1.15806 D42 -1.01733 -0.00013 -0.00200 -0.00798 -0.01002 -1.02735 D43 0.99861 -0.00009 -0.00147 -0.00657 -0.00808 0.99053 D44 1.03652 -0.00006 -0.00222 -0.00685 -0.00906 1.02747 D45 3.05247 -0.00001 -0.00170 -0.00543 -0.00712 3.04535 D46 3.10154 0.00024 0.00126 0.00520 0.00640 3.10793 D47 -0.00615 -0.00017 -0.00359 -0.00204 -0.00556 -0.01171 Item Value Threshold Converged? Maximum Force 0.001672 0.002500 YES RMS Force 0.000283 0.001667 YES Maximum Displacement 0.057806 0.010000 NO RMS Displacement 0.012272 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473607 0.000000 3 C 2.464046 1.533003 0.000000 4 C 3.848429 2.577108 1.533675 0.000000 5 C 5.006003 3.934727 2.550187 1.530409 0.000000 6 N 6.261705 5.039391 3.837213 2.463103 1.467932 7 C 2.380478 1.530336 2.595574 3.263140 4.652704 8 O 2.891925 2.412426 3.727283 4.351237 5.798379 9 O 3.335472 2.430548 2.774782 3.160683 4.297989 10 H 1.019300 2.042190 3.345829 4.598620 5.875013 11 H 1.019035 2.045323 2.681027 4.049177 5.066427 12 H 2.157248 1.105478 2.159074 2.714401 4.161152 13 H 2.589276 2.133956 1.099964 2.156053 2.775843 14 H 2.742946 2.153290 1.095463 2.179655 2.795897 15 H 4.114669 2.821653 2.175009 1.097823 2.145269 16 H 4.214787 2.826271 2.165130 1.097998 2.153731 17 H 5.140807 4.206767 2.759586 2.160436 1.106102 18 H 5.077592 4.212915 2.785786 2.158139 1.098126 19 H 7.038367 5.902687 4.588397 3.351401 2.050090 20 H 6.516150 5.207203 4.134666 2.711038 2.045615 21 H 4.026998 3.245883 3.747518 4.045637 5.160465 6 7 8 9 10 6 N 0.000000 7 C 5.590239 0.000000 8 O 6.647072 1.212490 0.000000 9 O 5.169204 1.351849 2.248088 0.000000 10 H 7.050954 2.509927 2.558471 3.673073 0.000000 11 H 6.341003 3.279829 3.800167 4.214013 1.636078 12 H 5.055593 2.101556 2.646620 3.139367 2.424842 13 H 4.113895 3.493476 4.525965 3.833484 3.536249 14 H 4.164436 2.790295 3.970946 2.571819 3.662186 15 H 2.654489 3.642960 4.556155 3.843042 4.745724 16 H 2.705887 2.957705 3.988806 2.564228 4.840009 17 H 2.167659 4.756324 5.952886 4.158734 6.054736 18 H 2.081330 5.213369 6.347230 5.051969 5.993772 19 H 1.018956 6.498394 7.591086 6.008217 7.881565 20 H 1.019895 5.475928 6.487136 4.881151 7.247007 21 H 5.909625 1.871831 2.270009 0.976929 4.175990 11 12 13 14 15 11 H 0.000000 12 H 2.431561 0.000000 13 H 2.372648 2.552416 0.000000 14 H 3.108658 3.056296 1.758237 0.000000 15 H 4.177287 2.509507 2.509378 3.087741 0.000000 16 H 4.639935 3.004604 3.065839 2.537763 1.762323 17 H 5.297520 4.684762 3.081866 2.550593 3.058666 18 H 4.919355 4.384389 2.558659 3.124423 2.486202 19 H 7.058328 5.975948 4.738374 4.794752 3.587733 20 H 6.744929 5.266002 4.639987 4.353304 3.022570 21 H 4.973884 3.857763 4.800268 3.512643 4.669803 16 17 18 19 20 16 H 0.000000 17 H 2.513692 0.000000 18 H 3.060190 1.765374 0.000000 19 H 3.644883 2.460447 2.359890 0.000000 20 H 2.525015 2.442348 2.931076 1.626325 0.000000 21 H 3.310752 4.983282 5.973716 6.748440 5.497801 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.046451 1.671656 0.254080 2 6 0 -1.104053 0.687512 -0.307047 3 6 0 0.278239 0.858601 0.333339 4 6 0 1.393756 0.054304 -0.345546 5 6 0 2.760965 0.276591 0.305208 6 7 0 3.799345 -0.470279 -0.415052 7 6 0 -1.777736 -0.668858 -0.087182 8 8 0 -2.825574 -0.974148 -0.615354 9 8 0 -1.128331 -1.494148 0.764090 10 1 0 -2.953523 1.546076 -0.193604 11 1 0 -1.727173 2.609032 0.013620 12 1 0 -1.000253 0.772351 -1.404366 13 1 0 0.529967 1.928052 0.280154 14 1 0 0.208978 0.609249 1.397794 15 1 0 1.469082 0.325136 -1.406767 16 1 0 1.151189 -1.015923 -0.308458 17 1 0 2.692390 0.027958 1.380820 18 1 0 3.020433 1.342120 0.248604 19 1 0 4.708851 -0.288818 0.007016 20 1 0 3.634948 -1.470452 -0.301862 21 1 0 -1.680931 -2.296957 0.831336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9555145 0.7422547 0.6426475 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.3622153400 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700288900 A.U. after 10 cycles Convg = 0.7230D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000370725 RMS 0.000097851 Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 6.12D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00232 0.00435 0.00471 0.00762 Eigenvalues --- 0.00873 0.02647 0.03420 0.03720 0.03973 Eigenvalues --- 0.04406 0.04479 0.04542 0.04610 0.04740 Eigenvalues --- 0.04776 0.05186 0.05498 0.07239 0.08283 Eigenvalues --- 0.08571 0.09067 0.12249 0.12553 0.12751 Eigenvalues --- 0.15897 0.16001 0.16011 0.16084 0.16936 Eigenvalues --- 0.18304 0.19291 0.21885 0.22042 0.23077 Eigenvalues --- 0.25087 0.27240 0.27450 0.28176 0.32216 Eigenvalues --- 0.33888 0.34269 0.34390 0.34414 0.34504 Eigenvalues --- 0.34640 0.34861 0.35110 0.35903 0.37203 Eigenvalues --- 0.43862 0.43932 0.43938 0.44091 0.59744 Eigenvalues --- 0.73585 1.023551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.33935 -0.09739 -0.17205 -0.03841 -0.02480 DIIS coeff's: -0.01418 0.00748 Cosine: 0.968 > 0.500 Length: 1.006 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01204678 RMS(Int)= 0.00015184 Iteration 2 RMS(Cart)= 0.00018603 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78471 0.00011 -0.00185 -0.00002 -0.00187 2.78284 R2 1.92620 -0.00001 -0.00009 -0.00007 -0.00016 1.92604 R3 1.92570 -0.00005 -0.00005 -0.00021 -0.00026 1.92544 R4 2.89696 0.00009 0.00033 0.00034 0.00067 2.89763 R5 2.89192 -0.00017 -0.00034 -0.00132 -0.00166 2.89026 R6 2.08905 0.00016 0.00011 0.00066 0.00077 2.08982 R7 2.89823 -0.00004 0.00015 -0.00030 -0.00014 2.89808 R8 2.07863 -0.00001 -0.00003 -0.00010 -0.00013 2.07850 R9 2.07012 0.00001 -0.00009 0.00011 0.00002 2.07015 R10 2.89205 -0.00000 0.00047 -0.00000 0.00047 2.89252 R11 2.07458 0.00003 -0.00014 0.00004 -0.00010 2.07449 R12 2.07492 -0.00001 -0.00026 -0.00002 -0.00028 2.07464 R13 2.77399 0.00010 -0.00122 0.00033 -0.00089 2.77310 R14 2.09023 0.00001 -0.00002 0.00002 -0.00000 2.09023 R15 2.07516 0.00000 -0.00007 0.00001 -0.00006 2.07510 R16 1.92555 0.00000 -0.00014 -0.00009 -0.00023 1.92532 R17 1.92732 -0.00001 -0.00016 -0.00011 -0.00027 1.92705 R18 2.29127 -0.00030 -0.00105 0.00004 -0.00101 2.29026 R19 2.55462 -0.00020 0.00335 0.00081 0.00417 2.55879 R20 1.84613 -0.00029 -0.00184 -0.00095 -0.00279 1.84334 A1 1.89608 0.00003 0.00068 0.00053 0.00121 1.89729 A2 1.90086 0.00003 0.00056 0.00059 0.00115 1.90202 A3 1.86346 -0.00000 0.00052 0.00059 0.00110 1.86456 A4 1.92095 0.00001 0.00031 0.00033 0.00061 1.92156 A5 1.82936 -0.00007 0.00092 0.00124 0.00216 1.83152 A6 1.96792 0.00003 0.00030 -0.00052 -0.00025 1.96767 A7 2.02177 0.00014 -0.00092 0.00071 -0.00022 2.02155 A8 1.89803 -0.00008 -0.00012 -0.00160 -0.00175 1.89627 A9 1.82551 -0.00003 -0.00042 -0.00010 -0.00051 1.82500 A10 1.99589 0.00001 -0.00004 -0.00048 -0.00052 1.99536 A11 1.86990 0.00001 0.00007 0.00004 0.00010 1.87000 A12 1.90022 0.00000 -0.00026 0.00052 0.00026 1.90048 A13 1.89866 -0.00005 0.00057 -0.00075 -0.00018 1.89848 A14 1.93557 0.00003 -0.00041 0.00058 0.00017 1.93574 A15 1.85747 -0.00000 0.00011 0.00010 0.00022 1.85768 A16 1.96643 -0.00004 0.00023 -0.00025 -0.00002 1.96641 A17 1.92669 0.00001 -0.00008 -0.00030 -0.00038 1.92631 A18 1.91296 0.00001 -0.00009 0.00021 0.00012 1.91308 A19 1.89010 -0.00001 0.00016 -0.00037 -0.00021 1.88990 A20 1.90135 0.00003 -0.00044 0.00041 -0.00003 1.90132 A21 1.86322 -0.00000 0.00022 0.00033 0.00055 1.86377 A22 1.92773 0.00001 0.00024 -0.00019 0.00004 1.92778 A23 1.90229 -0.00002 -0.00011 -0.00048 -0.00060 1.90169 A24 1.90721 0.00003 -0.00033 0.00073 0.00039 1.90760 A25 1.98955 0.00001 0.00008 -0.00053 -0.00045 1.98910 A26 1.87680 -0.00003 0.00030 0.00026 0.00056 1.87737 A27 1.85760 -0.00000 -0.00020 0.00030 0.00011 1.85771 A28 1.91511 0.00002 0.00044 0.00010 0.00054 1.91565 A29 1.90760 0.00002 0.00054 0.00040 0.00094 1.90854 A30 1.84684 -0.00003 0.00092 -0.00009 0.00082 1.84766 A31 2.14245 0.00017 0.00106 -0.00003 0.00101 2.14346 A32 2.00434 0.00020 -0.00062 0.00021 -0.00042 2.00391 A33 2.13618 -0.00037 -0.00033 -0.00026 -0.00060 2.13558 A34 1.84761 -0.00033 0.00106 -0.00118 -0.00011 1.84750 D1 3.13016 -0.00001 0.00277 0.00603 0.00881 3.13898 D2 -0.96773 0.00012 0.00240 0.00787 0.01028 -0.95745 D3 1.00755 0.00005 0.00260 0.00821 0.01079 1.01835 D4 1.10667 -0.00004 0.00149 0.00472 0.00622 1.11289 D5 -2.99123 0.00008 0.00113 0.00656 0.00768 -2.98355 D6 -1.01594 0.00002 0.00132 0.00690 0.00820 -1.00774 D7 -2.96539 0.00007 -0.00394 0.00688 0.00293 -2.96246 D8 -0.86000 0.00001 -0.00320 0.00565 0.00245 -0.85755 D9 1.14219 0.00001 -0.00316 0.00605 0.00288 1.14507 D10 1.24714 0.00005 -0.00473 0.00453 -0.00020 1.24694 D11 -2.93065 -0.00000 -0.00399 0.00331 -0.00068 -2.93133 D12 -0.92847 -0.00000 -0.00395 0.00371 -0.00024 -0.92871 D13 -0.80167 0.00006 -0.00352 0.00536 0.00185 -0.79982 D14 1.30372 0.00001 -0.00278 0.00414 0.00137 1.30509 D15 -2.97728 0.00001 -0.00274 0.00454 0.00180 -2.97547 D16 1.11624 -0.00027 -0.00964 -0.02565 -0.03529 1.08095 D17 -2.00331 -0.00013 -0.01329 -0.02162 -0.03491 -2.03821 D18 -3.04656 -0.00022 -0.00917 -0.02390 -0.03307 -3.07963 D19 0.11707 -0.00008 -0.01282 -0.01987 -0.03268 0.08439 D20 -0.95779 -0.00026 -0.01018 -0.02556 -0.03575 -0.99354 D21 2.20584 -0.00012 -0.01383 -0.02153 -0.03536 2.17048 D22 3.12007 -0.00005 0.00431 -0.00330 0.00102 3.12109 D23 1.00455 -0.00002 0.00401 -0.00244 0.00157 1.00612 D24 -1.04296 -0.00003 0.00385 -0.00279 0.00105 -1.04191 D25 1.03072 -0.00003 0.00385 -0.00249 0.00135 1.03207 D26 -1.08480 0.00001 0.00355 -0.00164 0.00190 -1.08290 D27 -3.13231 -0.00000 0.00338 -0.00199 0.00139 -3.13093 D28 -1.00639 -0.00001 0.00360 -0.00250 0.00110 -1.00529 D29 -3.12191 0.00002 0.00330 -0.00165 0.00165 -3.12025 D30 1.11377 0.00001 0.00313 -0.00200 0.00113 1.11490 D31 -3.10062 0.00002 -0.00061 -0.00022 -0.00083 -3.10145 D32 0.98402 0.00001 -0.00079 0.00093 0.00015 0.98417 D33 -1.03938 0.00001 -0.00030 0.00043 0.00013 -1.03925 D34 -0.96439 -0.00000 -0.00045 -0.00102 -0.00147 -0.96586 D35 3.12025 -0.00001 -0.00063 0.00013 -0.00050 3.11976 D36 1.09685 -0.00001 -0.00015 -0.00037 -0.00051 1.09634 D37 1.05583 0.00001 -0.00034 -0.00061 -0.00095 1.05488 D38 -1.14271 0.00000 -0.00052 0.00054 0.00003 -1.14269 D39 3.11707 -0.00000 -0.00003 0.00004 0.00001 3.11708 D40 3.10724 0.00000 -0.00688 -0.00353 -0.01042 3.09683 D41 -1.15806 -0.00001 -0.00523 -0.00336 -0.00859 -1.16665 D42 -1.02735 -0.00001 -0.00681 -0.00470 -0.01151 -1.03886 D43 0.99053 -0.00002 -0.00516 -0.00453 -0.00968 0.98085 D44 1.02747 -0.00002 -0.00679 -0.00446 -0.01126 1.01621 D45 3.04535 -0.00003 -0.00514 -0.00429 -0.00943 3.03592 D46 3.10793 0.00000 0.00055 0.00084 0.00140 3.10933 D47 -0.01171 0.00014 -0.00308 0.00485 0.00177 -0.00995 Item Value Threshold Converged? Maximum Force 0.000371 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.067645 0.010000 NO RMS Displacement 0.012046 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472615 0.000000 3 C 2.464061 1.533358 0.000000 4 C 3.847534 2.576907 1.533599 0.000000 5 C 5.006056 3.934961 2.550313 1.530657 0.000000 6 N 6.260902 5.039096 3.836909 2.462963 1.467461 7 C 2.380972 1.529458 2.594956 3.261976 4.651540 8 O 2.877769 2.411834 3.727633 4.361266 5.805900 9 O 3.353835 2.431272 2.772069 3.139447 4.279880 10 H 1.019216 2.042098 3.346324 4.598683 5.875765 11 H 1.018899 2.045149 2.684787 4.050478 5.070286 12 H 2.156518 1.105885 2.158382 2.711816 4.159364 13 H 2.588760 2.134293 1.099893 2.155804 2.776340 14 H 2.744863 2.153804 1.095474 2.179716 2.795634 15 H 4.112460 2.821566 2.174627 1.097771 2.145293 16 H 4.213974 2.825463 2.165042 1.097851 2.153818 17 H 5.141282 4.206318 2.759258 2.160206 1.106099 18 H 5.077974 4.213916 2.786213 2.158624 1.098094 19 H 7.037435 5.902338 4.588137 3.351277 2.049957 20 H 6.519402 5.211408 4.137638 2.715524 2.045742 21 H 4.040688 3.245042 3.743625 4.028155 5.143898 6 7 8 9 10 6 N 0.000000 7 C 5.588422 0.000000 8 O 6.659501 1.211955 0.000000 9 O 5.142196 1.354054 2.249222 0.000000 10 H 7.051190 2.507199 2.538694 3.686666 0.000000 11 H 6.343102 3.279719 3.787404 4.230065 1.636569 12 H 5.053040 2.100695 2.658182 3.128213 2.428626 13 H 4.113973 3.492850 4.524679 3.833961 3.538170 14 H 4.163675 2.790168 3.964744 2.580696 3.661860 15 H 2.654926 3.642485 4.572395 3.818712 4.746539 16 H 2.705344 2.956142 4.001046 2.534092 4.838550 17 H 2.166931 4.754231 5.954531 4.146057 6.054245 18 H 2.081317 5.212834 6.353790 5.038608 5.996122 19 H 1.018834 6.498325 7.603402 5.987441 7.881549 20 H 1.019750 5.478809 6.505912 4.854417 7.250917 21 H 5.885169 1.872599 2.270844 0.975453 4.185530 11 12 13 14 15 11 H 0.000000 12 H 2.428744 0.000000 13 H 2.376863 2.552165 0.000000 14 H 3.115724 3.056029 1.758331 0.000000 15 H 4.175234 2.506927 2.508053 3.087525 0.000000 16 H 4.640706 3.000936 3.065555 2.538290 1.762522 17 H 5.303169 4.682560 3.082515 2.549819 3.058375 18 H 4.923975 4.383987 2.559584 3.123993 2.486343 19 H 7.059719 5.972147 4.736835 4.795782 3.585421 20 H 6.750700 5.268945 4.642738 4.354285 3.029602 21 H 4.985634 3.848475 4.798774 3.516284 4.649992 16 17 18 19 20 16 H 0.000000 17 H 2.513292 0.000000 18 H 3.060403 1.765421 0.000000 19 H 3.646767 2.463913 2.356235 0.000000 20 H 2.529892 2.439030 2.930996 1.626618 0.000000 21 H 3.286945 4.970218 5.960856 6.729862 5.473854 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.049354 1.670884 0.251956 2 6 0 -1.106433 0.686751 -0.305698 3 6 0 0.275926 0.859837 0.334860 4 6 0 1.392096 0.057249 -0.344803 5 6 0 2.759269 0.279924 0.306478 6 7 0 3.797872 -0.465916 -0.413569 7 6 0 -1.777227 -0.670157 -0.086428 8 8 0 -2.840582 -0.965645 -0.587226 9 8 0 -1.104383 -1.510651 0.734736 10 1 0 -2.958588 1.538884 -0.189261 11 1 0 -1.734824 2.608015 0.004954 12 1 0 -1.000552 0.770508 -1.403311 13 1 0 0.526281 1.929534 0.281617 14 1 0 0.207349 0.610132 1.399289 15 1 0 1.467374 0.330034 -1.405474 16 1 0 1.150503 -1.013093 -0.309077 17 1 0 2.690162 0.029698 1.381684 18 1 0 3.018193 1.345636 0.251456 19 1 0 4.708576 -0.276809 0.002218 20 1 0 3.639440 -1.466234 -0.294599 21 1 0 -1.655607 -2.312329 0.805259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9691934 0.7433269 0.6419385 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.4956730293 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700318996 A.U. after 11 cycles Convg = 0.6065D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001645515 RMS 0.000256726 Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 9.14D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00149 0.00233 0.00241 0.00558 0.00799 Eigenvalues --- 0.00842 0.02713 0.03418 0.03640 0.03959 Eigenvalues --- 0.04435 0.04512 0.04538 0.04621 0.04739 Eigenvalues --- 0.04800 0.05289 0.05499 0.07238 0.08284 Eigenvalues --- 0.08575 0.09063 0.12249 0.12618 0.12757 Eigenvalues --- 0.15893 0.16004 0.16013 0.16123 0.16911 Eigenvalues --- 0.18357 0.19603 0.21886 0.22039 0.23189 Eigenvalues --- 0.25703 0.27278 0.27400 0.28260 0.31943 Eigenvalues --- 0.34115 0.34274 0.34396 0.34420 0.34502 Eigenvalues --- 0.34667 0.34804 0.35691 0.35872 0.38932 Eigenvalues --- 0.43885 0.43929 0.43947 0.44120 0.62313 Eigenvalues --- 1.02009 1.068881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.27903 0.43655 -0.61399 -0.04135 -0.05684 DIIS coeff's: 0.04301 -0.05357 0.00717 Cosine: 0.907 > 0.500 Length: 0.868 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02025819 RMS(Int)= 0.00041609 Iteration 2 RMS(Cart)= 0.00058877 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78284 0.00032 -0.00263 -0.00026 -0.00289 2.77995 R2 1.92604 -0.00002 -0.00016 -0.00013 -0.00028 1.92575 R3 1.92544 -0.00003 -0.00014 -0.00027 -0.00041 1.92503 R4 2.89763 0.00018 0.00020 0.00134 0.00154 2.89917 R5 2.89026 0.00034 -0.00132 -0.00081 -0.00212 2.88814 R6 2.08982 0.00016 0.00048 0.00084 0.00133 2.09115 R7 2.89808 0.00014 0.00001 0.00027 0.00027 2.89835 R8 2.07850 0.00000 -0.00012 -0.00009 -0.00022 2.07828 R9 2.07015 0.00003 0.00005 -0.00007 -0.00001 2.07013 R10 2.89252 -0.00007 0.00058 0.00012 0.00070 2.89323 R11 2.07449 0.00008 -0.00018 0.00010 -0.00008 2.07440 R12 2.07464 -0.00012 -0.00046 -0.00014 -0.00060 2.07403 R13 2.77310 0.00034 -0.00148 0.00037 -0.00110 2.77200 R14 2.09023 0.00004 -0.00011 0.00012 0.00001 2.09024 R15 2.07510 0.00001 0.00001 -0.00014 -0.00013 2.07497 R16 1.92532 0.00006 -0.00028 0.00001 -0.00027 1.92505 R17 1.92705 0.00004 -0.00024 -0.00012 -0.00035 1.92669 R18 2.29026 0.00022 -0.00145 0.00030 -0.00115 2.28911 R19 2.55879 -0.00165 0.00485 0.00077 0.00562 2.56441 R20 1.84334 0.00104 -0.00337 -0.00023 -0.00360 1.83974 A1 1.89729 -0.00010 0.00113 0.00010 0.00123 1.89852 A2 1.90202 -0.00005 0.00117 0.00018 0.00135 1.90337 A3 1.86456 0.00006 0.00098 0.00094 0.00191 1.86647 A4 1.92156 -0.00005 0.00025 0.00060 0.00080 1.92236 A5 1.83152 -0.00042 0.00204 0.00030 0.00234 1.83386 A6 1.96767 0.00014 -0.00015 -0.00063 -0.00082 1.96685 A7 2.02155 0.00060 -0.00064 0.00180 0.00115 2.02270 A8 1.89627 -0.00020 -0.00147 -0.00155 -0.00307 1.89320 A9 1.82500 -0.00005 0.00016 -0.00051 -0.00032 1.82468 A10 1.99536 0.00047 -0.00012 0.00059 0.00047 1.99583 A11 1.87000 -0.00016 -0.00032 -0.00021 -0.00053 1.86947 A12 1.90048 -0.00016 -0.00028 0.00087 0.00059 1.90107 A13 1.89848 -0.00023 -0.00026 -0.00066 -0.00092 1.89756 A14 1.93574 -0.00001 0.00050 0.00004 0.00054 1.93628 A15 1.85768 0.00005 0.00052 -0.00075 -0.00024 1.85745 A16 1.96641 -0.00009 -0.00000 -0.00001 -0.00001 1.96640 A17 1.92631 0.00003 -0.00009 -0.00062 -0.00071 1.92559 A18 1.91308 0.00007 -0.00014 0.00083 0.00069 1.91377 A19 1.88990 -0.00001 -0.00036 0.00004 -0.00032 1.88958 A20 1.90132 0.00003 -0.00005 -0.00018 -0.00023 1.90109 A21 1.86377 -0.00003 0.00069 -0.00009 0.00061 1.86437 A22 1.92778 0.00002 0.00003 0.00020 0.00021 1.92799 A23 1.90169 -0.00001 -0.00092 0.00046 -0.00049 1.90120 A24 1.90760 0.00004 0.00042 0.00003 0.00045 1.90805 A25 1.98910 0.00004 -0.00063 -0.00011 -0.00076 1.98835 A26 1.87737 -0.00008 0.00121 -0.00066 0.00055 1.87792 A27 1.85771 -0.00001 0.00003 0.00007 0.00010 1.85781 A28 1.91565 0.00001 0.00047 0.00013 0.00060 1.91625 A29 1.90854 -0.00002 0.00133 -0.00021 0.00112 1.90967 A30 1.84766 -0.00004 0.00120 -0.00012 0.00107 1.84873 A31 2.14346 0.00001 0.00127 -0.00010 0.00113 2.14459 A32 2.00391 0.00057 -0.00057 0.00111 0.00051 2.00442 A33 2.13558 -0.00058 -0.00053 -0.00091 -0.00148 2.13411 A34 1.84750 -0.00039 0.00087 -0.00031 0.00055 1.84805 D1 3.13898 -0.00017 0.00536 0.01164 0.01702 -3.12718 D2 -0.95745 0.00027 0.00600 0.01437 0.02039 -0.93706 D3 1.01835 0.00003 0.00735 0.01364 0.02096 1.03931 D4 1.11289 -0.00015 0.00296 0.01037 0.01334 1.12622 D5 -2.98355 0.00028 0.00360 0.01310 0.01671 -2.96684 D6 -1.00774 0.00005 0.00494 0.01236 0.01727 -0.99047 D7 -2.96246 0.00014 0.00792 0.01233 0.02025 -2.94222 D8 -0.85755 0.00004 0.00728 0.01172 0.01900 -0.83855 D9 1.14507 -0.00006 0.00758 0.01116 0.01873 1.16380 D10 1.24694 0.00032 0.00553 0.01026 0.01579 1.26273 D11 -2.93133 0.00021 0.00490 0.00964 0.01454 -2.91679 D12 -0.92871 0.00011 0.00519 0.00908 0.01428 -0.91443 D13 -0.79982 0.00015 0.00679 0.01090 0.01769 -0.78213 D14 1.30509 0.00005 0.00616 0.01028 0.01644 1.32153 D15 -2.97547 -0.00005 0.00645 0.00972 0.01618 -2.95929 D16 1.08095 -0.00014 -0.02323 -0.03191 -0.05515 1.02580 D17 -2.03821 -0.00015 -0.02854 -0.03678 -0.06531 -2.10353 D18 -3.07963 -0.00015 -0.02187 -0.02983 -0.05170 -3.13133 D19 0.08439 -0.00015 -0.02718 -0.03470 -0.06186 0.02252 D20 -0.99354 -0.00009 -0.02400 -0.03110 -0.05511 -1.04865 D21 2.17048 -0.00010 -0.02931 -0.03597 -0.06528 2.10520 D22 3.12109 -0.00011 0.00263 -0.00194 0.00069 3.12178 D23 1.00612 -0.00006 0.00317 -0.00155 0.00161 1.00773 D24 -1.04191 -0.00008 0.00246 -0.00158 0.00088 -1.04103 D25 1.03207 -0.00005 0.00331 -0.00158 0.00172 1.03379 D26 -1.08290 0.00001 0.00384 -0.00120 0.00265 -1.08025 D27 -3.13093 -0.00002 0.00314 -0.00123 0.00191 -3.12901 D28 -1.00529 0.00003 0.00255 -0.00030 0.00226 -1.00303 D29 -3.12025 0.00008 0.00308 0.00009 0.00318 -3.11708 D30 1.11490 0.00006 0.00238 0.00006 0.00244 1.11735 D31 -3.10145 0.00007 -0.00269 0.00100 -0.00169 -3.10314 D32 0.98417 0.00001 -0.00121 0.00068 -0.00053 0.98364 D33 -1.03925 0.00001 -0.00095 0.00033 -0.00063 -1.03987 D34 -0.96586 0.00004 -0.00307 0.00024 -0.00283 -0.96869 D35 3.11976 -0.00002 -0.00159 -0.00008 -0.00166 3.11809 D36 1.09634 -0.00002 -0.00133 -0.00043 -0.00176 1.09458 D37 1.05488 0.00002 -0.00247 0.00007 -0.00240 1.05248 D38 -1.14269 -0.00004 -0.00099 -0.00025 -0.00124 -1.14393 D39 3.11708 -0.00004 -0.00073 -0.00060 -0.00133 3.11575 D40 3.09683 0.00003 -0.01053 -0.00445 -0.01499 3.08184 D41 -1.16665 -0.00002 -0.00807 -0.00464 -0.01272 -1.17937 D42 -1.03886 0.00007 -0.01227 -0.00378 -0.01603 -1.05488 D43 0.98085 0.00001 -0.00981 -0.00396 -0.01375 0.96710 D44 1.01621 0.00002 -0.01177 -0.00420 -0.01598 1.00022 D45 3.03592 -0.00003 -0.00932 -0.00439 -0.01371 3.02220 D46 3.10933 0.00010 0.00225 0.00638 0.00864 3.11798 D47 -0.00995 0.00009 -0.00299 0.00152 -0.00149 -0.01143 Item Value Threshold Converged? Maximum Force 0.001646 0.002500 YES RMS Force 0.000257 0.001667 YES Maximum Displacement 0.128379 0.010000 NO RMS Displacement 0.020269 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471087 0.000000 3 C 2.464186 1.534174 0.000000 4 C 3.845652 2.578102 1.533743 0.000000 5 C 5.005114 3.936422 2.550735 1.531030 0.000000 6 N 6.258505 5.040356 3.836912 2.462979 1.466877 7 C 2.381010 1.528336 2.595633 3.272520 4.659551 8 O 2.855032 2.411030 3.728764 4.386789 5.825623 9 O 3.386237 2.433137 2.772602 3.123638 4.267851 10 H 1.019066 2.041497 3.346864 4.598704 5.876268 11 H 1.018684 2.044579 2.692013 4.047423 5.072194 12 H 2.155144 1.106586 2.157322 2.703641 4.154149 13 H 2.581002 2.134517 1.099779 2.155162 2.776615 14 H 2.754849 2.154947 1.095467 2.180226 2.795478 15 H 4.103712 2.822765 2.174204 1.097728 2.145351 16 H 4.217377 2.826709 2.165436 1.097532 2.153739 17 H 5.144816 4.206829 2.758992 2.160172 1.106105 18 H 5.073800 4.216075 2.787279 2.159228 1.098024 19 H 7.034336 5.903162 4.587994 3.351148 2.049751 20 H 6.525739 5.219386 4.142174 2.722229 2.045863 21 H 4.066851 3.244991 3.742301 4.018917 5.135696 6 7 8 9 10 6 N 0.000000 7 C 5.600123 0.000000 8 O 6.691889 1.211346 0.000000 9 O 5.121276 1.357027 2.250436 0.000000 10 H 7.051095 2.499453 2.504469 3.707336 0.000000 11 H 6.339390 3.278475 3.765404 4.258746 1.637433 12 H 5.045304 2.099974 2.676884 3.107217 2.435135 13 H 4.113939 3.491322 4.521130 3.837125 3.536382 14 H 4.162939 2.786163 3.951477 2.593934 3.665476 15 H 2.656099 3.657163 4.610857 3.799233 4.744259 16 H 2.704109 2.970510 4.034255 2.510842 4.840439 17 H 2.165901 4.757608 5.962352 4.139711 6.055558 18 H 2.081163 5.219450 6.369615 5.030911 5.996143 19 H 1.018692 6.510899 7.633994 5.974318 7.880573 20 H 1.019563 5.498718 6.549285 4.835632 7.258383 21 H 5.871362 1.874180 2.272077 0.973547 4.200648 11 12 13 14 15 11 H 0.000000 12 H 2.422155 0.000000 13 H 2.379204 2.557175 0.000000 14 H 3.138524 3.054911 1.758077 0.000000 15 H 4.158767 2.499554 2.505704 3.087468 0.000000 16 H 4.641005 2.987392 3.065137 2.540202 1.762629 17 H 5.314383 4.676611 3.082790 2.548937 3.058178 18 H 4.923958 4.383809 2.560703 3.123786 2.486051 19 H 7.055388 5.963327 4.734227 4.797341 3.582407 20 H 6.754929 5.267050 4.646396 4.355880 3.040560 21 H 5.008211 3.830730 4.798849 3.521471 4.639367 16 17 18 19 20 16 H 0.000000 17 H 2.513341 0.000000 18 H 3.060435 1.765436 0.000000 19 H 3.648984 2.468632 2.350808 0.000000 20 H 2.536603 2.434163 2.930635 1.627015 0.000000 21 H 3.274692 4.964384 5.955061 6.723289 5.463461 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.045583 1.675768 0.244901 2 6 0 -1.106814 0.683850 -0.301824 3 6 0 0.275062 0.852827 0.342814 4 6 0 1.394610 0.061216 -0.344450 5 6 0 2.760290 0.279275 0.312377 6 7 0 3.801557 -0.456664 -0.412804 7 6 0 -1.784807 -0.668179 -0.082385 8 8 0 -2.871500 -0.941243 -0.542705 9 8 0 -1.082149 -1.540774 0.683365 10 1 0 -2.958254 1.536239 -0.186443 11 1 0 -1.733022 2.609237 -0.017128 12 1 0 -0.993580 0.763047 -1.399749 13 1 0 0.522889 1.923506 0.301075 14 1 0 0.206070 0.592037 1.404547 15 1 0 1.471322 0.348290 -1.401195 16 1 0 1.156173 -1.009884 -0.322815 17 1 0 2.689022 0.016168 1.384367 18 1 0 3.017421 1.345948 0.270542 19 1 0 4.712764 -0.259582 -0.002201 20 1 0 3.652650 -1.458453 -0.295532 21 1 0 -1.636133 -2.338087 0.755382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9930032 0.7425104 0.6391736 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.4510206854 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700361796 A.U. after 12 cycles Convg = 0.4059D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003653837 RMS 0.000517123 Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.65D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00062 0.00232 0.00237 0.00524 0.00803 Eigenvalues --- 0.00855 0.02961 0.03423 0.03696 0.03980 Eigenvalues --- 0.04437 0.04497 0.04540 0.04622 0.04740 Eigenvalues --- 0.04830 0.05363 0.05501 0.07251 0.08281 Eigenvalues --- 0.08587 0.09066 0.12266 0.12667 0.12759 Eigenvalues --- 0.15879 0.16012 0.16025 0.16151 0.16983 Eigenvalues --- 0.18445 0.19382 0.21887 0.22054 0.23195 Eigenvalues --- 0.25388 0.27293 0.27436 0.28248 0.31334 Eigenvalues --- 0.34157 0.34290 0.34400 0.34421 0.34494 Eigenvalues --- 0.34694 0.34803 0.35844 0.35916 0.38752 Eigenvalues --- 0.43888 0.43932 0.43963 0.44118 0.62334 Eigenvalues --- 1.01806 1.579841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.94508 0.54751 0.21095 -0.71548 0.06696 DIIS coeff's: -0.06308 0.05757 -0.05691 0.00740 Cosine: 0.836 > 0.410 Length: 0.865 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02688817 RMS(Int)= 0.00067849 Iteration 2 RMS(Cart)= 0.00097498 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77995 0.00076 -0.00255 -0.00053 -0.00308 2.77688 R2 1.92575 -0.00001 -0.00014 -0.00019 -0.00033 1.92543 R3 1.92503 0.00000 -0.00013 -0.00033 -0.00046 1.92457 R4 2.89917 0.00012 0.00016 0.00177 0.00193 2.90110 R5 2.88814 0.00079 -0.00146 -0.00099 -0.00245 2.88569 R6 2.09115 0.00011 0.00058 0.00113 0.00171 2.09286 R7 2.89835 0.00014 -0.00003 0.00042 0.00039 2.89874 R8 2.07828 0.00001 -0.00013 -0.00016 -0.00029 2.07799 R9 2.07013 0.00007 0.00008 -0.00006 0.00003 2.07016 R10 2.89323 -0.00019 0.00060 0.00015 0.00075 2.89398 R11 2.07440 0.00012 -0.00017 0.00012 -0.00005 2.07435 R12 2.07403 -0.00009 -0.00049 -0.00025 -0.00074 2.07330 R13 2.77200 0.00064 -0.00144 0.00045 -0.00100 2.77100 R14 2.09024 0.00007 -0.00016 0.00013 -0.00004 2.09020 R15 2.07497 0.00003 0.00007 -0.00017 -0.00010 2.07487 R16 1.92505 0.00012 -0.00027 0.00001 -0.00026 1.92479 R17 1.92669 0.00011 -0.00020 -0.00012 -0.00032 1.92637 R18 2.28911 0.00084 -0.00154 0.00040 -0.00114 2.28797 R19 2.56441 -0.00365 0.00460 0.00101 0.00561 2.57002 R20 1.83974 0.00274 -0.00356 -0.00029 -0.00385 1.83589 A1 1.89852 -0.00023 0.00122 -0.00012 0.00109 1.89961 A2 1.90337 -0.00006 0.00140 0.00034 0.00173 1.90510 A3 1.86647 0.00008 0.00095 0.00134 0.00227 1.86874 A4 1.92236 -0.00018 0.00031 0.00059 0.00085 1.92321 A5 1.83386 -0.00045 0.00220 0.00080 0.00300 1.83686 A6 1.96685 0.00024 -0.00060 -0.00070 -0.00134 1.96551 A7 2.02270 0.00075 -0.00033 0.00231 0.00196 2.02467 A8 1.89320 -0.00016 -0.00190 -0.00205 -0.00399 1.88921 A9 1.82468 -0.00017 0.00050 -0.00095 -0.00042 1.82426 A10 1.99583 0.00070 -0.00011 0.00120 0.00109 1.99692 A11 1.86947 -0.00028 -0.00042 -0.00060 -0.00102 1.86845 A12 1.90107 -0.00021 -0.00024 0.00108 0.00083 1.90190 A13 1.89756 -0.00026 -0.00075 -0.00081 -0.00156 1.89600 A14 1.93628 -0.00007 0.00096 0.00005 0.00100 1.93728 A15 1.85745 0.00007 0.00058 -0.00113 -0.00055 1.85690 A16 1.96640 -0.00018 -0.00007 -0.00005 -0.00013 1.96627 A17 1.92559 0.00006 -0.00005 -0.00080 -0.00086 1.92474 A18 1.91377 0.00010 -0.00022 0.00116 0.00094 1.91470 A19 1.88958 0.00001 -0.00063 0.00004 -0.00059 1.88899 A20 1.90109 0.00007 0.00022 -0.00017 0.00005 1.90114 A21 1.86437 -0.00007 0.00081 -0.00019 0.00062 1.86500 A22 1.92799 -0.00001 -0.00000 0.00025 0.00023 1.92822 A23 1.90120 -0.00001 -0.00112 0.00057 -0.00059 1.90062 A24 1.90805 0.00005 0.00075 0.00005 0.00080 1.90885 A25 1.98835 0.00011 -0.00112 -0.00019 -0.00132 1.98702 A26 1.87792 -0.00011 0.00156 -0.00073 0.00083 1.87875 A27 1.85781 -0.00004 0.00011 0.00003 0.00015 1.85795 A28 1.91625 0.00000 0.00035 0.00006 0.00040 1.91666 A29 1.90967 -0.00005 0.00153 -0.00019 0.00133 1.91100 A30 1.84873 -0.00007 0.00109 -0.00012 0.00097 1.84970 A31 2.14459 -0.00002 0.00123 -0.00003 0.00116 2.14574 A32 2.00442 0.00054 -0.00014 0.00139 0.00120 2.00562 A33 2.13411 -0.00052 -0.00096 -0.00128 -0.00229 2.13182 A34 1.84805 -0.00064 0.00077 -0.00020 0.00058 1.84863 D1 -3.12718 -0.00019 0.00559 0.01709 0.02269 -3.10449 D2 -0.93706 0.00033 0.00673 0.02077 0.02753 -0.90953 D3 1.03931 -0.00002 0.00836 0.01977 0.02810 1.06741 D4 1.12622 -0.00013 0.00304 0.01537 0.01842 1.14464 D5 -2.96684 0.00039 0.00419 0.01905 0.02326 -2.94358 D6 -0.99047 0.00004 0.00582 0.01805 0.02383 -0.96664 D7 -2.94222 0.00015 0.01362 0.01808 0.03169 -2.91053 D8 -0.83855 0.00006 0.01230 0.01738 0.02968 -0.80888 D9 1.16380 -0.00011 0.01263 0.01629 0.02892 1.19272 D10 1.26273 0.00036 0.01077 0.01499 0.02576 1.28849 D11 -2.91679 0.00028 0.00945 0.01429 0.02374 -2.89305 D12 -0.91443 0.00011 0.00978 0.01320 0.02298 -0.89145 D13 -0.78213 0.00022 0.01170 0.01623 0.02793 -0.75420 D14 1.32153 0.00014 0.01039 0.01553 0.02592 1.34745 D15 -2.95929 -0.00003 0.01072 0.01444 0.02516 -2.93414 D16 1.02580 -0.00018 -0.02614 -0.04683 -0.07297 0.95283 D17 -2.10353 -0.00002 -0.02964 -0.05355 -0.08319 -2.18671 D18 -3.13133 -0.00028 -0.02440 -0.04406 -0.06845 3.08341 D19 0.02252 -0.00012 -0.02790 -0.05078 -0.07866 -0.05614 D20 -1.04865 -0.00017 -0.02664 -0.04596 -0.07261 -1.12126 D21 2.10520 -0.00001 -0.03014 -0.05269 -0.08283 2.02238 D22 3.12178 -0.00015 0.00068 -0.00227 -0.00159 3.12018 D23 1.00773 -0.00009 0.00158 -0.00172 -0.00014 1.00759 D24 -1.04103 -0.00010 0.00076 -0.00171 -0.00095 -1.04198 D25 1.03379 -0.00006 0.00183 -0.00171 0.00012 1.03391 D26 -1.08025 0.00000 0.00273 -0.00115 0.00158 -1.07868 D27 -3.12901 -0.00002 0.00190 -0.00114 0.00076 -3.12825 D28 -1.00303 0.00005 0.00103 0.00012 0.00115 -1.00188 D29 -3.11708 0.00011 0.00193 0.00067 0.00260 -3.11447 D30 1.11735 0.00009 0.00110 0.00068 0.00179 1.11914 D31 -3.10314 0.00011 -0.00391 0.00116 -0.00276 -3.10590 D32 0.98364 -0.00001 -0.00164 0.00082 -0.00082 0.98282 D33 -1.03987 0.00001 -0.00155 0.00044 -0.00111 -1.04098 D34 -0.96869 0.00008 -0.00447 0.00013 -0.00434 -0.97303 D35 3.11809 -0.00004 -0.00220 -0.00020 -0.00240 3.11569 D36 1.09458 -0.00002 -0.00211 -0.00058 -0.00269 1.09189 D37 1.05248 0.00005 -0.00374 -0.00016 -0.00389 1.04858 D38 -1.14393 -0.00008 -0.00147 -0.00049 -0.00196 -1.14588 D39 3.11575 -0.00006 -0.00138 -0.00087 -0.00225 3.11350 D40 3.08184 0.00009 -0.01023 -0.00542 -0.01566 3.06618 D41 -1.17937 -0.00002 -0.00786 -0.00563 -0.01350 -1.19287 D42 -1.05488 0.00015 -0.01262 -0.00461 -0.01722 -1.07210 D43 0.96710 0.00004 -0.01025 -0.00483 -0.01506 0.95203 D44 1.00022 0.00009 -0.01208 -0.00518 -0.01726 0.98296 D45 3.02220 -0.00001 -0.00971 -0.00540 -0.01511 3.00710 D46 3.11798 0.00007 0.00164 0.00904 0.01070 3.12867 D47 -0.01143 0.00023 -0.00180 0.00236 0.00054 -0.01089 Item Value Threshold Converged? Maximum Force 0.003654 0.002500 NO RMS Force 0.000517 0.001667 YES Maximum Displacement 0.172535 0.010000 NO RMS Displacement 0.026960 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469460 0.000000 3 C 2.464440 1.535197 0.000000 4 C 3.842750 2.580035 1.533947 0.000000 5 C 5.002868 3.938377 2.551127 1.531427 0.000000 6 N 6.254484 5.042404 3.837004 2.463077 1.466350 7 C 2.381419 1.527039 2.596996 3.290156 4.673776 8 O 2.826191 2.410089 3.729151 4.421942 5.852752 9 O 3.425437 2.435388 2.777866 3.115397 4.266107 10 H 1.018891 2.040691 3.347265 4.598529 5.876065 11 H 1.018441 2.044165 2.702015 4.041383 5.072000 12 H 2.153485 1.107494 2.155902 2.691805 4.146013 13 H 2.568706 2.134523 1.099626 2.154072 2.775523 14 H 2.770093 2.156465 1.095481 2.181139 2.796164 15 H 4.089845 2.823939 2.173742 1.097701 2.145238 16 H 4.223476 2.829794 2.166010 1.097142 2.153833 17 H 5.150032 4.208094 2.758433 2.160070 1.106086 18 H 5.065797 4.218351 2.788812 2.160123 1.097972 19 H 7.029030 5.904416 4.587721 3.350898 2.049460 20 H 6.533043 5.229105 4.146952 2.729565 2.046191 21 H 4.098454 3.245008 3.744824 4.019201 5.139684 6 7 8 9 10 6 N 0.000000 7 C 5.620450 0.000000 8 O 6.737036 1.210743 0.000000 9 O 5.110218 1.359995 2.251143 0.000000 10 H 7.050454 2.489078 2.460821 3.729500 0.000000 11 H 6.331238 3.276922 3.737302 4.293159 1.638471 12 H 5.033818 2.099175 2.702249 3.078659 2.443712 13 H 4.113178 3.488915 4.514189 3.844257 3.531930 14 H 4.162718 2.779956 3.931751 2.613287 3.671312 15 H 2.657780 3.679671 4.662280 3.784854 4.739252 16 H 2.702483 2.995390 4.082284 2.496546 4.845031 17 H 2.164514 4.765910 5.974291 4.145246 6.057903 18 H 2.081284 5.230575 6.389940 5.032635 5.993589 19 H 1.018556 6.531357 7.675766 5.971892 7.878431 20 H 1.019394 5.529056 6.608272 4.827684 7.267481 21 H 5.871349 1.875683 2.272476 0.971510 4.215692 11 12 13 14 15 11 H 0.000000 12 H 2.413292 0.000000 13 H 2.381656 2.565358 0.000000 14 H 3.171620 3.053028 1.757605 0.000000 15 H 4.132642 2.488421 2.503127 3.087650 0.000000 16 H 4.640905 2.968472 3.064458 2.542491 1.762702 17 H 5.328367 4.667891 3.081135 2.548696 3.057791 18 H 4.920051 4.382420 2.560883 3.125126 2.485500 19 H 7.046552 5.950890 4.730314 4.799508 3.579331 20 H 6.757004 5.261242 4.649437 4.357655 3.053042 21 H 5.034991 3.806732 4.801689 3.530311 4.636921 16 17 18 19 20 16 H 0.000000 17 H 2.513798 0.000000 18 H 3.060752 1.765475 0.000000 19 H 3.650941 2.473211 2.345133 0.000000 20 H 2.543684 2.428643 2.930472 1.627366 0.000000 21 H 3.275051 4.971527 5.959784 6.731189 5.468907 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.036071 1.684747 0.232074 2 6 0 -1.104877 0.678919 -0.297549 3 6 0 0.275708 0.839652 0.354354 4 6 0 1.400454 0.064260 -0.343291 5 6 0 2.763711 0.276623 0.321315 6 7 0 3.809309 -0.445280 -0.410645 7 6 0 -1.796972 -0.664348 -0.077349 8 8 0 -2.911608 -0.905202 -0.484135 9 8 0 -1.066758 -1.578118 0.616480 10 1 0 -2.952969 1.537274 -0.187079 11 1 0 -1.723383 2.611645 -0.051312 12 1 0 -0.980206 0.750371 -1.395681 13 1 0 0.520717 1.911375 0.330692 14 1 0 0.204771 0.562006 1.411690 15 1 0 1.479180 0.371349 -1.394217 16 1 0 1.166903 -1.007735 -0.341729 17 1 0 2.689625 -0.004401 1.388537 18 1 0 3.017859 1.344518 0.297857 19 1 0 4.720173 -0.240059 -0.003623 20 1 0 3.671631 -1.449111 -0.298704 21 1 0 -1.628179 -2.367576 0.689924 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0235318 0.7402260 0.6350155 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.2756138929 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700412858 A.U. after 12 cycles Convg = 0.5644D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005630814 RMS 0.000785435 Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.17D-01 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00028 0.00232 0.00236 0.00521 0.00798 Eigenvalues --- 0.00869 0.02955 0.03424 0.03636 0.03957 Eigenvalues --- 0.04436 0.04478 0.04522 0.04601 0.04740 Eigenvalues --- 0.04825 0.05476 0.05541 0.07230 0.08280 Eigenvalues --- 0.08602 0.09068 0.12274 0.12729 0.12771 Eigenvalues --- 0.15918 0.16012 0.16040 0.16168 0.16940 Eigenvalues --- 0.18587 0.19394 0.21887 0.22034 0.23245 Eigenvalues --- 0.25430 0.27291 0.27443 0.28200 0.31469 Eigenvalues --- 0.34181 0.34306 0.34402 0.34422 0.34489 Eigenvalues --- 0.34700 0.34828 0.35789 0.36119 0.38104 Eigenvalues --- 0.43885 0.43931 0.43963 0.44109 0.62476 Eigenvalues --- 1.01315 1.852591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: -1.57775 5.23600 -2.04398 -0.62592 -0.43770 DIIS coeff's: 0.45656 -0.05349 0.09523 -0.05339 0.00445 Cosine: 0.681 > 0.000 Length: 0.765 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01924241 RMS(Int)= 0.00016898 Iteration 2 RMS(Cart)= 0.00026963 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77688 0.00113 0.00008 -0.00074 -0.00066 2.77622 R2 1.92543 -0.00001 0.00014 -0.00030 -0.00016 1.92527 R3 1.92457 0.00002 0.00015 -0.00038 -0.00023 1.92435 R4 2.90110 0.00003 -0.00088 0.00155 0.00067 2.90177 R5 2.88569 0.00113 0.00061 -0.00098 -0.00037 2.88532 R6 2.09286 0.00002 -0.00032 0.00145 0.00113 2.09399 R7 2.89874 0.00006 -0.00029 0.00052 0.00023 2.89897 R8 2.07799 0.00001 0.00015 -0.00023 -0.00008 2.07792 R9 2.07016 0.00011 -0.00002 -0.00011 -0.00013 2.07003 R10 2.89398 -0.00034 0.00010 0.00007 0.00017 2.89415 R11 2.07435 0.00015 -0.00002 0.00007 0.00005 2.07440 R12 2.07330 0.00003 0.00003 -0.00033 -0.00030 2.07299 R13 2.77100 0.00094 -0.00058 0.00050 -0.00009 2.77091 R14 2.09020 0.00011 -0.00004 0.00006 0.00002 2.09022 R15 2.07487 0.00003 0.00017 -0.00013 0.00005 2.07491 R16 1.92479 0.00017 -0.00004 -0.00001 -0.00005 1.92474 R17 1.92637 0.00015 0.00003 -0.00007 -0.00004 1.92633 R18 2.28797 0.00158 -0.00103 0.00040 -0.00063 2.28734 R19 2.57002 -0.00563 0.00058 0.00143 0.00201 2.57203 R20 1.83589 0.00455 -0.00046 -0.00059 -0.00104 1.83484 A1 1.89961 -0.00033 0.00098 -0.00124 -0.00028 1.89933 A2 1.90510 -0.00012 0.00030 0.00058 0.00087 1.90597 A3 1.86874 0.00012 -0.00073 0.00172 0.00097 1.86971 A4 1.92321 -0.00029 0.00032 0.00021 0.00048 1.92369 A5 1.83686 -0.00027 -0.00125 0.00042 -0.00087 1.83599 A6 1.96551 0.00031 -0.00036 -0.00054 -0.00091 1.96460 A7 2.02467 0.00055 -0.00019 0.00388 0.00366 2.02833 A8 1.88921 0.00001 0.00013 -0.00234 -0.00221 1.88700 A9 1.82426 -0.00029 0.00143 -0.00162 -0.00015 1.82411 A10 1.99692 0.00072 -0.00086 0.00180 0.00093 1.99784 A11 1.86845 -0.00035 0.00020 -0.00139 -0.00119 1.86726 A12 1.90190 -0.00017 -0.00036 0.00148 0.00110 1.90300 A13 1.89600 -0.00014 -0.00092 -0.00096 -0.00188 1.89412 A14 1.93728 -0.00016 0.00123 0.00021 0.00144 1.93872 A15 1.85690 0.00005 0.00082 -0.00147 -0.00065 1.85625 A16 1.96627 -0.00023 -0.00004 -0.00038 -0.00042 1.96585 A17 1.92474 0.00007 0.00051 -0.00097 -0.00046 1.92428 A18 1.91470 0.00012 -0.00079 0.00182 0.00103 1.91573 A19 1.88899 0.00006 -0.00065 -0.00015 -0.00080 1.88818 A20 1.90114 0.00010 0.00048 0.00004 0.00052 1.90166 A21 1.86500 -0.00011 0.00054 -0.00038 0.00015 1.86515 A22 1.92822 -0.00005 0.00003 0.00014 0.00016 1.92837 A23 1.90062 -0.00001 -0.00065 0.00043 -0.00024 1.90038 A24 1.90885 0.00005 0.00036 0.00012 0.00047 1.90932 A25 1.98702 0.00022 -0.00033 -0.00023 -0.00056 1.98646 A26 1.87875 -0.00015 0.00072 -0.00038 0.00034 1.87909 A27 1.85795 -0.00006 -0.00006 -0.00008 -0.00013 1.85783 A28 1.91666 0.00003 0.00021 -0.00029 -0.00008 1.91657 A29 1.91100 -0.00013 0.00061 0.00025 0.00086 1.91185 A30 1.84970 -0.00008 0.00002 -0.00006 -0.00004 1.84966 A31 2.14574 0.00017 0.00050 -0.00111 -0.00065 2.14510 A32 2.00562 -0.00001 0.00029 0.00287 0.00313 2.00875 A33 2.13182 -0.00017 -0.00070 -0.00174 -0.00248 2.12934 A34 1.84863 -0.00094 -0.00109 -0.00063 -0.00172 1.84691 D1 -3.10449 -0.00006 -0.01007 0.02188 0.01182 -3.09268 D2 -0.90953 0.00028 -0.01103 0.02703 0.01602 -0.89351 D3 1.06741 -0.00007 -0.01017 0.02510 0.01492 1.08233 D4 1.14464 0.00004 -0.00986 0.02020 0.01033 1.15497 D5 -2.94358 0.00037 -0.01082 0.02534 0.01454 -2.92905 D6 -0.96664 0.00002 -0.00996 0.02341 0.01343 -0.95321 D7 -2.91053 0.00003 0.00722 0.02142 0.02865 -2.88187 D8 -0.80888 0.00006 0.00566 0.02035 0.02602 -0.78286 D9 1.19272 -0.00015 0.00654 0.01864 0.02519 1.21791 D10 1.28849 0.00022 0.00886 0.01801 0.02686 1.31535 D11 -2.89305 0.00025 0.00730 0.01693 0.02422 -2.86882 D12 -0.89145 0.00004 0.00818 0.01523 0.02339 -0.86805 D13 -0.75420 0.00024 0.00702 0.01934 0.02637 -0.72783 D14 1.34745 0.00027 0.00546 0.01827 0.02373 1.37118 D15 -2.93414 0.00006 0.00634 0.01656 0.02290 -2.91124 D16 0.95283 -0.00013 0.02466 -0.06125 -0.03660 0.91624 D17 -2.18671 0.00004 0.03073 -0.06968 -0.03896 -2.22567 D18 3.08341 -0.00035 0.02389 -0.05824 -0.03433 3.04908 D19 -0.05614 -0.00018 0.02997 -0.06667 -0.03669 -0.09283 D20 -1.12126 -0.00023 0.02499 -0.06010 -0.03511 -1.15637 D21 2.02238 -0.00006 0.03107 -0.06853 -0.03747 1.98490 D22 3.12018 -0.00013 -0.00377 -0.00219 -0.00595 3.11423 D23 1.00759 -0.00010 -0.00326 -0.00105 -0.00431 1.00328 D24 -1.04198 -0.00008 -0.00374 -0.00111 -0.00485 -1.04683 D25 1.03391 -0.00005 -0.00281 -0.00090 -0.00370 1.03021 D26 -1.07868 -0.00002 -0.00230 0.00024 -0.00206 -1.08074 D27 -3.12825 -0.00000 -0.00278 0.00019 -0.00259 -3.13085 D28 -1.00188 0.00006 -0.00395 0.00134 -0.00261 -1.00449 D29 -3.11447 0.00009 -0.00344 0.00248 -0.00096 -3.11544 D30 1.11914 0.00011 -0.00392 0.00242 -0.00150 1.11764 D31 -3.10590 0.00018 -0.00223 0.00158 -0.00065 -3.10655 D32 0.98282 -0.00006 -0.00135 0.00148 0.00012 0.98294 D33 -1.04098 -0.00001 -0.00113 0.00127 0.00015 -1.04083 D34 -0.97303 0.00016 -0.00208 0.00001 -0.00207 -0.97510 D35 3.11569 -0.00008 -0.00120 -0.00010 -0.00130 3.11439 D36 1.09189 -0.00003 -0.00097 -0.00030 -0.00127 1.09062 D37 1.04858 0.00011 -0.00154 -0.00051 -0.00205 1.04654 D38 -1.14588 -0.00012 -0.00066 -0.00061 -0.00127 -1.14715 D39 3.11350 -0.00007 -0.00043 -0.00081 -0.00125 3.11226 D40 3.06618 0.00012 -0.00029 -0.00652 -0.00681 3.05937 D41 -1.19287 -0.00004 0.00019 -0.00661 -0.00642 -1.19929 D42 -1.07210 0.00023 -0.00141 -0.00602 -0.00742 -1.07952 D43 0.95203 0.00008 -0.00093 -0.00611 -0.00703 0.94501 D44 0.98296 0.00018 -0.00116 -0.00651 -0.00769 0.97528 D45 3.00710 0.00003 -0.00068 -0.00661 -0.00729 2.99980 D46 3.12867 0.00011 -0.00718 0.01167 0.00447 3.13314 D47 -0.01089 0.00028 -0.00121 0.00331 0.00212 -0.00877 Item Value Threshold Converged? Maximum Force 0.005631 0.002500 NO RMS Force 0.000785 0.001667 YES Maximum Displacement 0.100429 0.010000 NO RMS Displacement 0.019333 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469111 0.000000 3 C 2.464862 1.535553 0.000000 4 C 3.840075 2.581206 1.534067 0.000000 5 C 4.999630 3.939053 2.550944 1.531518 0.000000 6 N 6.250051 5.043612 3.837008 2.463248 1.466304 7 C 2.380201 1.526844 2.600100 3.309946 4.691453 8 O 2.809005 2.409214 3.730092 4.447959 5.874762 9 O 3.442916 2.438513 2.788760 3.136963 4.291744 10 H 1.018808 2.040131 3.347238 4.597334 5.874059 11 H 1.018320 2.044367 2.707904 4.033242 5.065662 12 H 2.153004 1.108092 2.154998 2.681560 4.137797 13 H 2.557725 2.133907 1.099586 2.152750 2.771856 14 H 2.783631 2.157536 1.095411 2.182225 2.798246 15 H 4.076621 2.823016 2.173533 1.097727 2.144738 16 H 4.230467 2.834091 2.166747 1.096981 2.154178 17 H 5.154887 4.209880 2.757971 2.159982 1.106097 18 H 5.055187 4.217298 2.788876 2.160570 1.097998 19 H 7.023265 5.904831 4.587273 3.350767 2.049344 20 H 6.537909 5.235733 4.149687 2.733411 2.046724 21 H 4.110128 3.245893 3.754168 4.046470 5.172103 6 7 8 9 10 6 N 0.000000 7 C 5.644995 0.000000 8 O 6.772318 1.210410 0.000000 9 O 5.138249 1.361060 2.250265 0.000000 10 H 7.048108 2.480206 2.433667 3.734885 0.000000 11 H 6.318578 3.274868 3.719699 4.309722 1.638895 12 H 5.022771 2.099315 2.714309 3.067062 2.447998 13 H 4.110274 3.487688 4.508127 3.853408 3.525680 14 H 4.164421 2.775953 3.921151 2.622940 3.678291 15 H 2.658213 3.701206 4.694839 3.803406 4.730743 16 H 2.702154 3.024417 4.121641 2.523530 4.851474 17 H 2.164096 4.780391 5.989721 4.171443 6.061377 18 H 2.081516 5.242903 6.403707 5.055103 5.985921 19 H 1.018529 6.554945 7.708449 6.002634 7.874670 20 H 1.019372 5.561505 6.654643 4.860742 7.273780 21 H 5.911559 1.875044 2.269110 0.970958 4.214315 11 12 13 14 15 11 H 0.000000 12 H 2.408683 0.000000 13 H 2.380242 2.573288 0.000000 14 H 3.196348 3.051355 1.757089 0.000000 15 H 4.107817 2.477383 2.501989 3.088194 0.000000 16 H 4.640049 2.954190 3.063907 2.543992 1.762695 17 H 5.334786 4.660600 3.076848 2.550688 3.057331 18 H 4.907819 4.378112 2.557158 3.127612 2.484829 19 H 7.033092 5.939689 4.725222 4.802316 3.577532 20 H 6.752876 5.253012 4.648966 4.360422 3.058888 21 H 5.045391 3.795919 4.807965 3.536075 4.663035 16 17 18 19 20 16 H 0.000000 17 H 2.514539 0.000000 18 H 3.061203 1.765419 0.000000 19 H 3.652135 2.475190 2.342598 0.000000 20 H 2.547817 2.426546 2.930683 1.627300 0.000000 21 H 3.312145 5.003334 5.986572 6.774329 5.517436 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.020357 1.694009 0.224136 2 6 0 -1.097729 0.674810 -0.293822 3 6 0 0.280752 0.822128 0.366488 4 6 0 1.409180 0.061866 -0.342042 5 6 0 2.770585 0.268417 0.328378 6 7 0 3.820054 -0.438441 -0.412577 7 6 0 -1.810665 -0.657783 -0.076636 8 8 0 -2.938278 -0.870671 -0.461680 9 8 0 -1.084742 -1.599566 0.585606 10 1 0 -2.938733 1.548017 -0.192088 11 1 0 -1.700984 2.615240 -0.069649 12 1 0 -0.962877 0.741922 -1.391628 13 1 0 0.525754 1.894065 0.362896 14 1 0 0.206365 0.526242 1.418553 15 1 0 1.489053 0.387735 -1.387239 16 1 0 1.179721 -1.010702 -0.359726 17 1 0 2.695455 -0.030233 1.390741 18 1 0 3.021268 1.337402 0.322973 19 1 0 4.729993 -0.231280 -0.004537 20 1 0 3.689891 -1.444450 -0.311967 21 1 0 -1.661360 -2.377662 0.655156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0412086 0.7359418 0.6313193 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.9019601602 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700444729 A.U. after 11 cycles Convg = 0.7630D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006333454 RMS 0.000894340 Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.24D-01 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00031 0.00231 0.00236 0.00537 0.00797 Eigenvalues --- 0.00860 0.02970 0.03425 0.03640 0.03939 Eigenvalues --- 0.04433 0.04470 0.04505 0.04577 0.04739 Eigenvalues --- 0.04812 0.05483 0.05647 0.07239 0.08276 Eigenvalues --- 0.08610 0.09067 0.12273 0.12744 0.12808 Eigenvalues --- 0.15927 0.16012 0.16030 0.16199 0.16911 Eigenvalues --- 0.18611 0.19637 0.21886 0.22056 0.23196 Eigenvalues --- 0.25713 0.27281 0.27443 0.28195 0.31047 Eigenvalues --- 0.34228 0.34320 0.34402 0.34421 0.34479 Eigenvalues --- 0.34697 0.34773 0.35692 0.36996 0.38317 Eigenvalues --- 0.43883 0.43932 0.43963 0.44107 0.62547 Eigenvalues --- 1.01019 1.797881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90316 -0.46666 0.56350 Cosine: 0.943 > 0.840 Length: 0.882 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01527647 RMS(Int)= 0.00024104 Iteration 2 RMS(Cart)= 0.00034027 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77622 0.00119 0.00180 -0.00199 -0.00019 2.77603 R2 1.92527 -0.00001 0.00020 -0.00034 -0.00014 1.92513 R3 1.92435 0.00006 0.00028 -0.00037 -0.00009 1.92425 R4 2.90177 -0.00013 -0.00115 0.00206 0.00090 2.90268 R5 2.88532 0.00078 0.00142 -0.00215 -0.00074 2.88458 R6 2.09399 -0.00014 -0.00108 0.00175 0.00068 2.09467 R7 2.89897 -0.00012 -0.00024 0.00045 0.00021 2.89918 R8 2.07792 -0.00002 0.00017 -0.00039 -0.00022 2.07770 R9 2.07003 0.00017 -0.00000 0.00035 0.00035 2.07038 R10 2.89415 -0.00037 -0.00044 0.00039 -0.00005 2.89410 R11 2.07440 0.00013 0.00002 0.00011 0.00014 2.07454 R12 2.07299 0.00028 0.00044 -0.00063 -0.00019 2.07281 R13 2.77091 0.00096 0.00057 0.00001 0.00058 2.77149 R14 2.09022 0.00011 0.00002 -0.00004 -0.00002 2.09020 R15 2.07491 -0.00002 0.00005 -0.00006 -0.00001 2.07490 R16 1.92474 0.00018 0.00015 -0.00008 0.00007 1.92481 R17 1.92633 0.00014 0.00018 -0.00013 0.00005 1.92639 R18 2.28734 0.00226 0.00070 -0.00021 0.00049 2.28783 R19 2.57203 -0.00633 -0.00336 0.00256 -0.00080 2.57123 R20 1.83484 0.00504 0.00227 -0.00182 0.00045 1.83530 A1 1.89933 -0.00029 -0.00059 0.00032 -0.00026 1.89907 A2 1.90597 -0.00018 -0.00106 0.00154 0.00048 1.90645 A3 1.86971 0.00014 -0.00137 0.00245 0.00108 1.87079 A4 1.92369 -0.00027 -0.00052 0.00058 0.00007 1.92376 A5 1.83599 0.00056 -0.00160 0.00512 0.00353 1.83952 A6 1.96460 0.00018 0.00084 -0.00023 0.00062 1.96522 A7 2.02833 -0.00055 -0.00146 0.00013 -0.00133 2.02700 A8 1.88700 0.00039 0.00246 -0.00377 -0.00131 1.88569 A9 1.82411 -0.00031 0.00025 -0.00178 -0.00154 1.82257 A10 1.99784 0.00021 -0.00070 0.00230 0.00161 1.99945 A11 1.86726 -0.00025 0.00069 -0.00174 -0.00105 1.86621 A12 1.90300 0.00005 -0.00057 0.00054 -0.00003 1.90297 A13 1.89412 0.00026 0.00106 -0.00087 0.00019 1.89431 A14 1.93872 -0.00026 -0.00070 0.00059 -0.00011 1.93860 A15 1.85625 -0.00004 0.00037 -0.00119 -0.00082 1.85542 A16 1.96585 -0.00012 0.00011 -0.00013 -0.00002 1.96583 A17 1.92428 0.00002 0.00053 -0.00072 -0.00020 1.92408 A18 1.91573 0.00003 -0.00063 0.00076 0.00013 1.91586 A19 1.88818 0.00011 0.00041 -0.00046 -0.00005 1.88814 A20 1.90166 0.00006 -0.00008 0.00045 0.00037 1.90203 A21 1.86515 -0.00011 -0.00037 0.00012 -0.00025 1.86490 A22 1.92837 -0.00006 -0.00014 0.00029 0.00014 1.92852 A23 1.90038 0.00002 0.00035 -0.00018 0.00017 1.90055 A24 1.90932 0.00000 -0.00050 0.00077 0.00028 1.90960 A25 1.98646 0.00025 0.00080 -0.00098 -0.00018 1.98628 A26 1.87909 -0.00016 -0.00050 0.00023 -0.00027 1.87882 A27 1.85783 -0.00006 -0.00007 -0.00007 -0.00014 1.85769 A28 1.91657 0.00005 -0.00022 -0.00004 -0.00026 1.91632 A29 1.91185 -0.00023 -0.00083 0.00066 -0.00017 1.91169 A30 1.84966 -0.00005 -0.00054 0.00022 -0.00032 1.84934 A31 2.14510 0.00075 -0.00059 0.00286 0.00228 2.14738 A32 2.00875 -0.00143 -0.00098 -0.00074 -0.00171 2.00704 A33 2.12934 0.00069 0.00153 -0.00212 -0.00058 2.12875 A34 1.84691 -0.00080 -0.00016 -0.00018 -0.00033 1.84658 D1 -3.09268 0.00036 -0.01393 0.03004 0.01611 -3.07657 D2 -0.89351 -0.00012 -0.01706 0.03389 0.01683 -0.87668 D3 1.08233 -0.00008 -0.01728 0.03460 0.01732 1.09965 D4 1.15497 0.00045 -0.01138 0.02608 0.01470 1.16967 D5 -2.92905 -0.00002 -0.01451 0.02993 0.01542 -2.91363 D6 -0.95321 0.00001 -0.01473 0.03063 0.01590 -0.93730 D7 -2.88187 -0.00022 -0.02063 0.03308 0.01244 -2.86943 D8 -0.78286 0.00007 -0.01924 0.03218 0.01294 -0.76992 D9 1.21791 -0.00008 -0.01873 0.03016 0.01142 1.22933 D10 1.31535 -0.00036 -0.01712 0.02579 0.00868 1.32403 D11 -2.86882 -0.00007 -0.01572 0.02490 0.00918 -2.85965 D12 -0.86805 -0.00022 -0.01522 0.02287 0.00766 -0.86040 D13 -0.72783 0.00009 -0.01829 0.03069 0.01239 -0.71544 D14 1.37118 0.00038 -0.01690 0.02980 0.01289 1.38407 D15 -2.91124 0.00023 -0.01639 0.02777 0.01137 -2.89986 D16 0.91624 -0.00000 0.04466 -0.08629 -0.04162 0.87461 D17 -2.22567 -0.00003 0.05065 -0.09744 -0.04678 -2.27246 D18 3.04908 -0.00027 0.04189 -0.08161 -0.03972 3.00936 D19 -0.09283 -0.00030 0.04788 -0.09276 -0.04488 -0.13771 D20 -1.15637 -0.00031 0.04432 -0.08751 -0.04319 -1.19957 D21 1.98490 -0.00035 0.05030 -0.09866 -0.04835 1.93655 D22 3.11423 0.00001 0.00147 -0.00318 -0.00170 3.11253 D23 1.00328 -0.00006 0.00049 -0.00199 -0.00149 1.00179 D24 -1.04683 0.00003 0.00101 -0.00216 -0.00115 -1.04798 D25 1.03021 0.00000 0.00029 -0.00183 -0.00154 1.02868 D26 -1.08074 -0.00007 -0.00069 -0.00064 -0.00132 -1.08206 D27 -3.13085 0.00003 -0.00018 -0.00081 -0.00098 -3.13183 D28 -1.00449 0.00004 -0.00040 -0.00019 -0.00059 -1.00508 D29 -3.11544 -0.00004 -0.00137 0.00100 -0.00038 -3.11581 D30 1.11764 0.00006 -0.00086 0.00083 -0.00004 1.11760 D31 -3.10655 0.00018 0.00162 -0.00199 -0.00037 -3.10693 D32 0.98294 -0.00011 0.00045 -0.00081 -0.00036 0.98258 D33 -1.04083 -0.00005 0.00061 -0.00106 -0.00045 -1.04128 D34 -0.97510 0.00021 0.00265 -0.00331 -0.00067 -0.97577 D35 3.11439 -0.00008 0.00148 -0.00214 -0.00066 3.11374 D36 1.09062 -0.00002 0.00164 -0.00238 -0.00074 1.08988 D37 1.04654 0.00017 0.00239 -0.00318 -0.00079 1.04575 D38 -1.14715 -0.00012 0.00123 -0.00200 -0.00078 -1.14793 D39 3.11226 -0.00006 0.00139 -0.00225 -0.00086 3.11139 D40 3.05937 0.00010 0.00948 -0.00930 0.00018 3.05955 D41 -1.19929 -0.00006 0.00823 -0.00867 -0.00044 -1.19973 D42 -1.07952 0.00026 0.01042 -0.01003 0.00039 -1.07913 D43 0.94501 0.00010 0.00917 -0.00941 -0.00024 0.94477 D44 0.97528 0.00023 0.01047 -0.01054 -0.00007 0.97521 D45 2.99980 0.00007 0.00922 -0.00992 -0.00070 2.99911 D46 3.13314 0.00022 -0.00646 0.01448 0.00803 3.14117 D47 -0.00877 0.00019 -0.00051 0.00345 0.00293 -0.00584 Item Value Threshold Converged? Maximum Force 0.006333 0.002500 NO RMS Force 0.000894 0.001667 YES Maximum Displacement 0.091858 0.010000 NO RMS Displacement 0.015278 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469009 0.000000 3 C 2.465234 1.536030 0.000000 4 C 3.839660 2.583033 1.534177 0.000000 5 C 4.998484 3.940361 2.550995 1.531492 0.000000 6 N 6.249005 5.045746 3.837452 2.463598 1.466612 7 C 2.383013 1.526455 2.599099 3.315335 4.695443 8 O 2.798320 2.410545 3.728790 4.463529 5.885366 9 O 3.462444 2.436510 2.787664 3.123273 4.284115 10 H 1.018733 2.039803 3.347083 4.598509 5.874097 11 H 1.018270 2.044574 2.715453 4.033448 5.068336 12 H 2.153625 1.108451 2.154696 2.678265 4.135551 13 H 2.551998 2.133445 1.099471 2.152905 2.771341 14 H 2.789615 2.158074 1.095597 2.182382 2.798539 15 H 4.072153 2.824360 2.173542 1.097801 2.144734 16 H 4.233973 2.836778 2.166866 1.096883 2.154356 17 H 5.156810 4.211308 2.757986 2.160082 1.106087 18 H 5.051111 4.218118 2.789344 2.160744 1.097991 19 H 7.021600 5.906573 4.587501 3.350977 2.049466 20 H 6.539441 5.238487 4.150079 2.733893 2.046901 21 H 4.128141 3.244433 3.752611 4.037147 5.166552 6 7 8 9 10 6 N 0.000000 7 C 5.652060 0.000000 8 O 6.792509 1.210669 0.000000 9 O 5.124250 1.360638 2.249751 0.000000 10 H 7.049323 2.476301 2.415383 3.744247 0.000000 11 H 6.317881 3.275601 3.708801 4.325300 1.639448 12 H 5.019847 2.098037 2.730649 3.045120 2.454555 13 H 4.110505 3.485252 4.503692 3.853854 3.523879 14 H 4.164876 2.771749 3.908001 2.633904 3.678115 15 H 2.658809 3.708134 4.719008 3.783547 4.731696 16 H 2.702393 3.032727 4.142881 2.504289 4.854195 17 H 2.164234 4.782808 5.992712 4.171934 6.061437 18 H 2.081578 5.245461 6.411088 5.049903 5.984971 19 H 1.018566 6.560997 7.725561 5.991537 7.875145 20 H 1.019401 5.569915 6.677393 4.845413 7.276058 21 H 5.901369 1.874623 2.267984 0.971196 4.222248 11 12 13 14 15 11 H 0.000000 12 H 2.404427 0.000000 13 H 2.385422 2.577421 0.000000 14 H 3.213827 3.050509 1.756604 0.000000 15 H 4.099312 2.474567 2.502571 3.088352 0.000000 16 H 4.642136 2.948080 3.063972 2.544141 1.762514 17 H 5.343812 4.658281 3.075678 2.550897 3.057427 18 H 4.908922 4.378121 2.557113 3.128558 2.484747 19 H 7.033291 5.937237 4.725043 4.802574 3.578023 20 H 6.754057 5.248996 4.649073 4.360514 3.059920 21 H 5.059345 3.778047 4.807445 3.541688 4.649188 16 17 18 19 20 16 H 0.000000 17 H 2.515225 0.000000 18 H 3.061419 1.765316 0.000000 19 H 3.652378 2.474990 2.342418 0.000000 20 H 2.548348 2.426463 2.930670 1.627158 0.000000 21 H 3.299586 5.003496 5.982648 6.766116 5.506238 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.017906 1.699245 0.214109 2 6 0 -1.098818 0.672221 -0.294307 3 6 0 0.279251 0.817959 0.368320 4 6 0 1.410709 0.062126 -0.340356 5 6 0 2.770525 0.270362 0.332701 6 7 0 3.823169 -0.432614 -0.408053 7 6 0 -1.814423 -0.657715 -0.072396 8 8 0 -2.955909 -0.859344 -0.421788 9 8 0 -1.070731 -1.614518 0.546300 10 1 0 -2.939610 1.544976 -0.191451 11 1 0 -1.701837 2.615858 -0.097010 12 1 0 -0.959689 0.731074 -1.392416 13 1 0 0.522202 1.890251 0.369233 14 1 0 0.203646 0.518753 1.419554 15 1 0 1.491395 0.391060 -1.384606 16 1 0 1.183764 -1.010812 -0.361585 17 1 0 2.694545 -0.030665 1.394322 18 1 0 3.019070 1.339849 0.330030 19 1 0 4.731805 -0.224137 0.002304 20 1 0 3.695314 -1.439134 -0.309321 21 1 0 -1.647801 -2.392317 0.618694 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0567156 0.7356999 0.6296298 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.8997939443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700526960 A.U. after 11 cycles Convg = 0.7277D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005958482 RMS 0.000828533 Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 1.20D-01 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00001 0.00232 0.00235 0.00533 0.00635 Eigenvalues --- 0.00812 0.02973 0.03423 0.03596 0.03918 Eigenvalues --- 0.04392 0.04451 0.04477 0.04650 0.04735 Eigenvalues --- 0.04785 0.05492 0.05497 0.07345 0.08272 Eigenvalues --- 0.08661 0.09086 0.12289 0.12737 0.12772 Eigenvalues --- 0.15885 0.16002 0.16032 0.16135 0.16752 Eigenvalues --- 0.18451 0.20599 0.21892 0.22109 0.22980 Eigenvalues --- 0.26426 0.27393 0.27883 0.28321 0.30182 Eigenvalues --- 0.34240 0.34291 0.34383 0.34406 0.34543 Eigenvalues --- 0.34664 0.34766 0.35619 0.35885 0.43694 Eigenvalues --- 0.43839 0.43923 0.44054 0.48170 0.57266 Eigenvalues --- 0.64754 1.046751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 6.45962 -5.45962 Cosine: 0.944 > 0.500 Length: 1.742 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 0.651) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.07287095 RMS(Int)= 0.01040126 Iteration 2 RMS(Cart)= 0.01504785 RMS(Int)= 0.00024233 Iteration 3 RMS(Cart)= 0.00037559 RMS(Int)= 0.00003342 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77603 0.00079 -0.00056 -0.00156 -0.00212 2.77391 R2 1.92513 0.00002 -0.00041 -0.00004 -0.00045 1.92467 R3 1.92425 0.00001 -0.00027 -0.00036 -0.00063 1.92362 R4 2.90268 -0.00001 0.00263 0.00303 0.00566 2.90834 R5 2.88458 0.00094 -0.00214 0.00074 -0.00141 2.88318 R6 2.09467 -0.00013 0.00198 0.00146 0.00344 2.09811 R7 2.89918 -0.00016 0.00061 -0.00058 0.00002 2.89920 R8 2.07770 0.00001 -0.00063 -0.00034 -0.00097 2.07672 R9 2.07038 0.00011 0.00103 0.00054 0.00157 2.07194 R10 2.89410 -0.00039 -0.00014 -0.00131 -0.00146 2.89264 R11 2.07454 0.00011 0.00040 0.00046 0.00086 2.07540 R12 2.07281 0.00022 -0.00054 -0.00028 -0.00082 2.07199 R13 2.77149 0.00081 0.00169 0.00190 0.00359 2.77508 R14 2.09020 0.00012 -0.00005 0.00010 0.00004 2.09024 R15 2.07490 -0.00001 -0.00004 0.00008 0.00004 2.07495 R16 1.92481 0.00016 0.00020 0.00040 0.00061 1.92542 R17 1.92639 0.00013 0.00016 0.00044 0.00060 1.92698 R18 2.28783 0.00192 0.00142 0.00168 0.00311 2.29094 R19 2.57123 -0.00596 -0.00232 -0.00703 -0.00935 2.56188 R20 1.83530 0.00483 0.00132 0.00471 0.00602 1.84132 A1 1.89907 -0.00024 -0.00077 -0.00120 -0.00197 1.89710 A2 1.90645 -0.00021 0.00141 -0.00063 0.00078 1.90723 A3 1.87079 0.00013 0.00315 0.00192 0.00507 1.87586 A4 1.92376 -0.00028 0.00020 -0.00130 -0.00110 1.92266 A5 1.83952 0.00027 0.01028 0.00474 0.01502 1.85454 A6 1.96522 0.00021 0.00180 0.00135 0.00317 1.96839 A7 2.02700 -0.00020 -0.00388 -0.00009 -0.00402 2.02298 A8 1.88569 0.00031 -0.00382 -0.00089 -0.00475 1.88094 A9 1.82257 -0.00030 -0.00447 -0.00373 -0.00827 1.81430 A10 1.99945 0.00027 0.00468 0.00489 0.00956 2.00900 A11 1.86621 -0.00024 -0.00305 -0.00298 -0.00604 1.86018 A12 1.90297 0.00004 -0.00008 0.00086 0.00075 1.90372 A13 1.89431 0.00018 0.00056 -0.00027 0.00031 1.89462 A14 1.93860 -0.00024 -0.00033 -0.00028 -0.00064 1.93796 A15 1.85542 -0.00003 -0.00240 -0.00292 -0.00533 1.85009 A16 1.96583 -0.00017 -0.00006 -0.00106 -0.00113 1.96470 A17 1.92408 0.00002 -0.00057 -0.00079 -0.00136 1.92273 A18 1.91586 0.00008 0.00038 0.00119 0.00157 1.91743 A19 1.88814 0.00012 -0.00014 0.00020 0.00006 1.88820 A20 1.90203 0.00006 0.00108 0.00138 0.00246 1.90450 A21 1.86490 -0.00011 -0.00072 -0.00091 -0.00163 1.86328 A22 1.92852 -0.00011 0.00041 -0.00071 -0.00030 1.92822 A23 1.90055 0.00003 0.00051 0.00124 0.00175 1.90230 A24 1.90960 0.00001 0.00080 0.00005 0.00085 1.91045 A25 1.98628 0.00026 -0.00053 0.00093 0.00040 1.98667 A26 1.87882 -0.00013 -0.00078 -0.00132 -0.00210 1.87672 A27 1.85769 -0.00006 -0.00040 -0.00023 -0.00063 1.85706 A28 1.91632 0.00005 -0.00075 -0.00135 -0.00211 1.91421 A29 1.91169 -0.00024 -0.00049 -0.00191 -0.00241 1.90928 A30 1.84934 -0.00003 -0.00093 -0.00150 -0.00244 1.84690 A31 2.14738 0.00042 0.00664 0.00328 0.00976 2.15714 A32 2.00704 -0.00105 -0.00498 -0.00263 -0.00776 1.99928 A33 2.12875 0.00063 -0.00169 -0.00072 -0.00256 2.12619 A34 1.84658 -0.00073 -0.00097 -0.00210 -0.00307 1.84351 D1 -3.07657 0.00026 0.04693 0.04563 0.09254 -2.98402 D2 -0.87668 0.00002 0.04902 0.04784 0.09687 -0.77981 D3 1.09965 -0.00008 0.05045 0.04678 0.09725 1.19689 D4 1.16967 0.00035 0.04281 0.04436 0.08716 1.25682 D5 -2.91363 0.00011 0.04491 0.04658 0.09148 -2.82215 D6 -0.93730 0.00001 0.04633 0.04551 0.09186 -0.84544 D7 -2.86943 -0.00019 0.03625 0.03757 0.07382 -2.79561 D8 -0.76992 0.00004 0.03770 0.03815 0.07583 -0.69409 D9 1.22933 -0.00010 0.03327 0.03362 0.06688 1.29621 D10 1.32403 -0.00019 0.02528 0.03239 0.05770 1.38172 D11 -2.85965 0.00003 0.02673 0.03297 0.05971 -2.79994 D12 -0.86040 -0.00010 0.02230 0.02844 0.05076 -0.80964 D13 -0.71544 0.00010 0.03610 0.03783 0.07394 -0.64150 D14 1.38407 0.00032 0.03755 0.03841 0.07595 1.46002 D15 -2.89986 0.00018 0.03313 0.03388 0.06700 -2.83286 D16 0.87461 -0.00002 -0.12125 -0.09672 -0.21795 0.65666 D17 -2.27246 -0.00006 -0.13628 -0.11200 -0.24832 -2.52078 D18 3.00936 -0.00030 -0.11571 -0.09486 -0.21055 2.79880 D19 -0.13771 -0.00034 -0.13073 -0.11014 -0.24092 -0.37863 D20 -1.19957 -0.00024 -0.12582 -0.09865 -0.22440 -1.42397 D21 1.93655 -0.00028 -0.14085 -0.11393 -0.25477 1.68178 D22 3.11253 -0.00001 -0.00496 -0.00441 -0.00937 3.10316 D23 1.00179 -0.00006 -0.00435 -0.00338 -0.00772 0.99407 D24 -1.04798 0.00001 -0.00336 -0.00251 -0.00587 -1.05385 D25 1.02868 -0.00000 -0.00448 -0.00356 -0.00805 1.02063 D26 -1.08206 -0.00006 -0.00386 -0.00254 -0.00640 -1.08846 D27 -3.13183 0.00001 -0.00287 -0.00167 -0.00455 -3.13638 D28 -1.00508 0.00006 -0.00172 0.00030 -0.00141 -1.00649 D29 -3.11581 -0.00000 -0.00110 0.00133 0.00023 -3.11558 D30 1.11760 0.00007 -0.00011 0.00219 0.00209 1.11969 D31 -3.10693 0.00019 -0.00109 0.00593 0.00484 -3.10209 D32 0.98258 -0.00009 -0.00106 0.00436 0.00330 0.98588 D33 -1.04128 -0.00004 -0.00131 0.00391 0.00260 -1.03868 D34 -0.97577 0.00019 -0.00194 0.00438 0.00244 -0.97333 D35 3.11374 -0.00008 -0.00191 0.00281 0.00090 3.11464 D36 1.08988 -0.00003 -0.00216 0.00237 0.00020 1.09008 D37 1.04575 0.00016 -0.00229 0.00415 0.00185 1.04760 D38 -1.14793 -0.00011 -0.00226 0.00258 0.00032 -1.14761 D39 3.11139 -0.00006 -0.00251 0.00213 -0.00038 3.11101 D40 3.05955 0.00010 0.00053 0.01472 0.01525 3.07480 D41 -1.19973 -0.00005 -0.00129 0.01105 0.00976 -1.18997 D42 -1.07913 0.00024 0.00113 0.01649 0.01762 -1.06152 D43 0.94477 0.00009 -0.00070 0.01282 0.01212 0.95689 D44 0.97521 0.00023 -0.00020 0.01588 0.01567 0.99088 D45 2.99911 0.00009 -0.00203 0.01220 0.01018 3.00928 D46 3.14117 0.00020 0.02338 0.02189 0.04518 -3.09684 D47 -0.00584 0.00015 0.00854 0.00681 0.01545 0.00961 Item Value Threshold Converged? Maximum Force 0.005958 0.002500 NO RMS Force 0.000829 0.001667 YES Maximum Displacement 0.493129 0.010000 NO RMS Displacement 0.082694 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467889 0.000000 3 C 2.465867 1.539027 0.000000 4 C 3.833848 2.593473 1.534190 0.000000 5 C 4.986899 3.946635 2.549404 1.530720 0.000000 6 N 6.236498 5.056365 3.837811 2.464248 1.468511 7 C 2.395086 1.525711 2.597756 3.355162 4.725008 8 O 2.747754 2.417515 3.714875 4.542316 5.932850 9 O 3.547257 2.425797 2.808960 3.099623 4.296781 10 H 1.018493 2.037272 3.343007 4.603256 5.869466 11 H 1.017936 2.043876 2.757219 4.029765 5.078615 12 H 2.156264 1.110271 2.155064 2.662576 4.125558 13 H 2.517866 2.131096 1.098955 2.152765 2.766065 14 H 2.823791 2.161870 1.096426 2.182557 2.797225 15 H 4.042374 2.832223 2.172908 1.098256 2.144439 16 H 4.251529 2.852584 2.167698 1.096449 2.155173 17 H 5.166477 4.220172 2.759137 2.160720 1.106109 18 H 5.019111 4.219080 2.787030 2.160709 1.098014 19 H 7.006871 5.915489 4.586857 3.351277 2.049936 20 H 6.537938 5.246870 4.147007 2.728403 2.047153 21 H 4.206217 3.237304 3.769641 4.035637 5.191977 6 7 8 9 10 6 N 0.000000 7 C 5.702924 0.000000 8 O 6.895111 1.212313 0.000000 9 O 5.112210 1.355691 2.245170 0.000000 10 H 7.051711 2.449814 2.325831 3.767815 0.000000 11 H 6.304809 3.273930 3.654303 4.384694 1.642043 12 H 5.004328 2.092207 2.816855 2.920603 2.490887 13 H 4.107004 3.473218 4.468648 3.877383 3.507971 14 H 4.166575 2.751248 3.829706 2.719032 3.674362 15 H 2.658057 3.757364 4.844443 3.719708 4.735550 16 H 2.705370 3.092140 4.257304 2.462210 4.870452 17 H 2.166203 4.802749 5.999316 4.227130 6.059294 18 H 2.081684 5.262641 6.435959 5.065916 5.969915 19 H 1.018887 6.602933 7.807503 5.989839 7.873607 20 H 1.019716 5.623815 6.790348 4.825853 7.280720 21 H 5.915389 1.870534 2.259242 0.974382 4.236760 11 12 13 14 15 11 H 0.000000 12 H 2.378250 0.000000 13 H 2.418982 2.604530 0.000000 14 H 3.311679 3.046278 1.753340 0.000000 15 H 4.044821 2.463766 2.504103 3.088473 0.000000 16 H 4.647830 2.913987 3.064117 2.545939 1.761467 17 H 5.394338 4.648089 3.071395 2.551924 3.058230 18 H 4.909083 4.380963 2.550671 3.126284 2.485145 19 H 7.029496 5.927098 4.722102 4.800161 3.581374 20 H 6.746367 5.217266 4.643006 4.360865 3.051219 21 H 5.110138 3.676214 4.824478 3.598613 4.618229 16 17 18 19 20 16 H 0.000000 17 H 2.517747 0.000000 18 H 3.062208 1.764936 0.000000 19 H 3.651959 2.469449 2.346306 0.000000 20 H 2.544548 2.430653 2.930572 1.626171 0.000000 21 H 3.293058 5.059282 6.006696 6.785431 5.517118 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.988322 1.731330 0.145851 2 6 0 -1.096062 0.655305 -0.302189 3 6 0 0.278944 0.789507 0.376009 4 6 0 1.426880 0.055172 -0.328785 5 6 0 2.775069 0.271186 0.363188 6 7 0 3.847142 -0.405758 -0.377711 7 6 0 -1.840844 -0.651469 -0.046389 8 8 0 -3.035365 -0.784822 -0.204628 9 8 0 -1.050767 -1.684469 0.336479 10 1 0 -2.928750 1.538541 -0.194378 11 1 0 -1.687809 2.611350 -0.268214 12 1 0 -0.934083 0.660518 -1.400569 13 1 0 0.513194 1.862931 0.400312 14 1 0 0.194365 0.474810 1.422891 15 1 0 1.515663 0.400122 -1.367675 16 1 0 1.212272 -1.019292 -0.369685 17 1 0 2.692509 -0.046323 1.419526 18 1 0 3.010342 1.343577 0.379257 19 1 0 4.745965 -0.201974 0.056710 20 1 0 3.724924 -1.415380 -0.303226 21 1 0 -1.645199 -2.451747 0.422250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1243983 0.7309863 0.6203280 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.5385504703 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.700972126 A.U. after 14 cycles Convg = 0.7193D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002110812 RMS 0.000345411 Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.64D-01 RLast= 6.51D-01 DXMaxT set to 9.21D-01 Eigenvalues --- 0.00004 0.00229 0.00234 0.00442 0.00549 Eigenvalues --- 0.00812 0.03043 0.03415 0.03560 0.03996 Eigenvalues --- 0.04298 0.04441 0.04495 0.04565 0.04734 Eigenvalues --- 0.04796 0.05435 0.05491 0.07288 0.08263 Eigenvalues --- 0.08759 0.09094 0.12298 0.12703 0.12761 Eigenvalues --- 0.15815 0.15979 0.16048 0.16103 0.16890 Eigenvalues --- 0.18428 0.20612 0.21879 0.21911 0.22799 Eigenvalues --- 0.26006 0.27195 0.27845 0.28169 0.29535 Eigenvalues --- 0.33871 0.34273 0.34405 0.34406 0.34486 Eigenvalues --- 0.34629 0.34718 0.35623 0.36218 0.43204 Eigenvalues --- 0.43839 0.43916 0.44041 0.45378 0.56614 Eigenvalues --- 0.64444 1.049541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.80113 -0.90652 0.10539 Cosine: 0.907 > 0.500 Length: 1.803 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.07762967 RMS(Int)= 0.02817785 Iteration 2 RMS(Cart)= 0.04016923 RMS(Int)= 0.00176895 Iteration 3 RMS(Cart)= 0.00241971 RMS(Int)= 0.00005022 Iteration 4 RMS(Cart)= 0.00000658 RMS(Int)= 0.00005007 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77391 -0.00053 -0.00168 -0.00602 -0.00770 2.76621 R2 1.92467 0.00009 -0.00035 -0.00017 -0.00052 1.92416 R3 1.92362 -0.00006 -0.00050 -0.00059 -0.00109 1.92253 R4 2.90834 0.00024 0.00444 0.00404 0.00848 2.91682 R5 2.88318 0.00057 -0.00105 -0.00131 -0.00236 2.88082 R6 2.09811 -0.00035 0.00268 0.00065 0.00334 2.10144 R7 2.89920 -0.00027 -0.00000 -0.00050 -0.00050 2.89870 R8 2.07672 0.00001 -0.00076 -0.00055 -0.00130 2.07542 R9 2.07194 -0.00005 0.00122 0.00033 0.00154 2.07349 R10 2.89264 -0.00018 -0.00116 0.00022 -0.00095 2.89170 R11 2.07540 -0.00004 0.00068 -0.00017 0.00050 2.07591 R12 2.07199 0.00019 -0.00064 -0.00034 -0.00097 2.07102 R13 2.77508 -0.00004 0.00281 -0.00120 0.00161 2.77669 R14 2.09024 0.00009 0.00004 0.00015 0.00018 2.09043 R15 2.07495 -0.00000 0.00004 0.00001 0.00005 2.07499 R16 1.92542 0.00004 0.00048 -0.00008 0.00040 1.92582 R17 1.92698 0.00004 0.00047 -0.00007 0.00040 1.92738 R18 2.29094 0.00028 0.00244 -0.00089 0.00155 2.29249 R19 2.56188 -0.00211 -0.00741 0.00230 -0.00511 2.55678 R20 1.84132 0.00190 0.00478 -0.00091 0.00386 1.84518 A1 1.89710 0.00025 -0.00155 0.00464 0.00307 1.90017 A2 1.90723 0.00004 0.00057 0.00438 0.00493 1.91216 A3 1.87586 -0.00008 0.00394 0.00372 0.00762 1.88348 A4 1.92266 -0.00013 -0.00089 -0.00120 -0.00205 1.92061 A5 1.85454 0.00008 0.01166 0.00576 0.01743 1.87197 A6 1.96839 0.00015 0.00247 0.00394 0.00644 1.97482 A7 2.02298 -0.00024 -0.00308 -0.00513 -0.00828 2.01470 A8 1.88094 0.00022 -0.00367 -0.00166 -0.00542 1.87552 A9 1.81430 -0.00007 -0.00646 -0.00147 -0.00810 1.80620 A10 2.00900 -0.00015 0.00749 0.00215 0.00961 2.01861 A11 1.86018 -0.00008 -0.00473 -0.00262 -0.00736 1.85282 A12 1.90372 0.00016 0.00060 0.00033 0.00089 1.90461 A13 1.89462 0.00025 0.00023 0.00225 0.00251 1.89713 A14 1.93796 -0.00013 -0.00050 -0.00106 -0.00161 1.93635 A15 1.85009 -0.00005 -0.00418 -0.00138 -0.00558 1.84451 A16 1.96470 -0.00006 -0.00090 -0.00011 -0.00102 1.96368 A17 1.92273 -0.00004 -0.00107 -0.00124 -0.00230 1.92042 A18 1.91743 0.00007 0.00124 0.00113 0.00237 1.91980 A19 1.88820 0.00010 0.00005 0.00003 0.00008 1.88827 A20 1.90450 -0.00002 0.00194 0.00034 0.00228 1.90677 A21 1.86328 -0.00004 -0.00128 -0.00016 -0.00144 1.86184 A22 1.92822 -0.00014 -0.00025 -0.00029 -0.00055 1.92767 A23 1.90230 0.00003 0.00138 -0.00010 0.00128 1.90359 A24 1.91045 -0.00005 0.00065 -0.00041 0.00024 1.91069 A25 1.98667 0.00017 0.00034 0.00005 0.00038 1.98705 A26 1.87672 0.00001 -0.00166 0.00070 -0.00096 1.87576 A27 1.85706 -0.00002 -0.00049 0.00006 -0.00043 1.85663 A28 1.91421 0.00009 -0.00166 0.00073 -0.00093 1.91328 A29 1.90928 -0.00017 -0.00191 0.00010 -0.00181 1.90747 A30 1.84690 0.00003 -0.00192 0.00093 -0.00099 1.84591 A31 2.15714 -0.00010 0.00758 0.00407 0.01145 2.16859 A32 1.99928 -0.00086 -0.00604 -0.00599 -0.01223 1.98705 A33 2.12619 0.00097 -0.00199 0.00188 -0.00031 2.12588 A34 1.84351 -0.00002 -0.00243 0.00192 -0.00050 1.84300 D1 -2.98402 0.00033 0.07244 0.05450 0.12691 -2.85711 D2 -0.77981 0.00001 0.07583 0.05125 0.12707 -0.65274 D3 1.19689 0.00005 0.07608 0.05481 0.13095 1.32785 D4 1.25682 0.00026 0.06827 0.04498 0.11320 1.37003 D5 -2.82215 -0.00007 0.07166 0.04173 0.11336 -2.70879 D6 -0.84544 -0.00003 0.07191 0.04529 0.11724 -0.72820 D7 -2.79561 -0.00024 0.05783 0.02861 0.08644 -2.70917 D8 -0.69409 -0.00007 0.05938 0.03092 0.09027 -0.60382 D9 1.29621 -0.00009 0.05238 0.02813 0.08048 1.37669 D10 1.38172 -0.00008 0.04531 0.02560 0.07096 1.45268 D11 -2.79994 0.00009 0.04687 0.02791 0.07478 -2.72516 D12 -0.80964 0.00007 0.03986 0.02512 0.06500 -0.74464 D13 -0.64150 -0.00000 0.05793 0.03165 0.08959 -0.55191 D14 1.46002 0.00017 0.05949 0.03395 0.09341 1.55344 D15 -2.83286 0.00015 0.05248 0.03116 0.08363 -2.74923 D16 0.65666 -0.00012 -0.17022 -0.12601 -0.29621 0.36045 D17 -2.52078 0.00003 -0.19401 -0.12736 -0.32143 -2.84221 D18 2.79880 -0.00038 -0.16449 -0.12654 -0.29103 2.50777 D19 -0.37863 -0.00023 -0.18828 -0.12788 -0.31626 -0.69489 D20 -1.42397 -0.00029 -0.17522 -0.13236 -0.30747 -1.73144 D21 1.68178 -0.00014 -0.19901 -0.13371 -0.33269 1.34908 D22 3.10316 0.00002 -0.00733 -0.00506 -0.01238 3.09078 D23 0.99407 -0.00003 -0.00603 -0.00415 -0.01018 0.98389 D24 -1.05385 0.00000 -0.00458 -0.00389 -0.00846 -1.06231 D25 1.02063 0.00003 -0.00628 -0.00474 -0.01104 1.00959 D26 -1.08846 -0.00002 -0.00499 -0.00383 -0.00883 -1.09730 D27 -3.13638 0.00001 -0.00354 -0.00357 -0.00712 3.13969 D28 -1.00649 0.00001 -0.00107 -0.00381 -0.00487 -1.01136 D29 -3.11558 -0.00004 0.00023 -0.00290 -0.00267 -3.11825 D30 1.11969 -0.00001 0.00168 -0.00263 -0.00095 1.11874 D31 -3.10209 0.00011 0.00392 0.00190 0.00581 -3.09627 D32 0.98588 -0.00003 0.00268 0.00211 0.00480 0.99068 D33 -1.03868 0.00001 0.00213 0.00232 0.00446 -1.03422 D34 -0.97333 0.00008 0.00202 0.00029 0.00231 -0.97102 D35 3.11464 -0.00005 0.00079 0.00050 0.00129 3.11593 D36 1.09008 -0.00002 0.00024 0.00071 0.00095 1.09103 D37 1.04760 0.00007 0.00157 0.00029 0.00186 1.04946 D38 -1.14761 -0.00006 0.00034 0.00050 0.00084 -1.14678 D39 3.11101 -0.00002 -0.00021 0.00071 0.00050 3.11151 D40 3.07480 0.00003 0.01220 0.00171 0.01391 3.08872 D41 -1.18997 0.00002 0.00787 0.00330 0.01117 -1.17880 D42 -1.06152 0.00008 0.01407 0.00139 0.01546 -1.04605 D43 0.95689 0.00007 0.00974 0.00298 0.01272 0.96962 D44 0.99088 0.00017 0.01256 0.00196 0.01452 1.00539 D45 3.00928 0.00015 0.00823 0.00355 0.01178 3.02106 D46 -3.09684 -0.00020 0.03535 0.00418 0.03938 -3.05746 D47 0.00961 -0.00007 0.01207 0.00291 0.01512 0.02474 Item Value Threshold Converged? Maximum Force 0.002111 0.002500 YES RMS Force 0.000345 0.001667 YES Maximum Displacement 0.591187 0.010000 NO RMS Displacement 0.109104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463816 0.000000 3 C 2.464533 1.543515 0.000000 4 C 3.820524 2.604944 1.533924 0.000000 5 C 4.968678 3.954270 2.547903 1.530219 0.000000 6 N 6.213387 5.066937 3.837014 2.464059 1.469363 7 C 2.406379 1.524463 2.593751 3.398810 4.756500 8 O 2.704378 2.424338 3.665887 4.600524 5.942667 9 O 3.615266 2.412990 2.881228 3.134934 4.388738 10 H 1.018220 2.035617 3.332449 4.607180 5.859343 11 H 1.017361 2.043251 2.812818 4.028661 5.098149 12 H 2.158528 1.112036 2.156161 2.645297 4.115465 13 H 2.478325 2.128887 1.098266 2.153886 2.761398 14 H 2.863295 2.167072 1.097243 2.181782 2.796617 15 H 3.998906 2.838923 2.171195 1.098523 2.144254 16 H 4.264369 2.870938 2.168807 1.095935 2.156026 17 H 5.174421 4.231384 2.760759 2.161305 1.106207 18 H 4.977464 4.219413 2.783526 2.160466 1.098040 19 H 6.983080 5.924975 4.585889 3.351212 2.050205 20 H 6.527383 5.255662 4.142942 2.721688 2.046808 21 H 4.266350 3.228506 3.823303 4.086327 5.287110 6 7 8 9 10 6 N 0.000000 7 C 5.757987 0.000000 8 O 6.970333 1.213133 0.000000 9 O 5.172228 1.352987 2.243281 0.000000 10 H 7.050939 2.420922 2.255849 3.762359 0.000000 11 H 6.292641 3.265694 3.612520 4.406389 1.645934 12 H 4.986616 2.086002 2.933582 2.746853 2.544443 13 H 4.103336 3.454531 4.391313 3.942547 3.480009 14 H 4.167508 2.722707 3.689762 2.876899 3.659022 15 H 2.656657 3.811003 4.964985 3.683796 4.741491 16 H 2.707487 3.160610 4.361353 2.488235 4.890460 17 H 2.167296 4.823141 5.954449 4.378836 6.049153 18 H 2.081729 5.277702 6.416983 5.151472 5.944888 19 H 1.019101 6.648454 7.854334 6.068066 7.867230 20 H 1.019927 5.684365 6.881026 4.881902 7.284414 21 H 6.000921 1.869321 2.256798 0.976427 4.220450 11 12 13 14 15 11 H 0.000000 12 H 2.350725 0.000000 13 H 2.479297 2.638911 0.000000 14 H 3.427571 3.038910 1.749748 0.000000 15 H 3.984270 2.453667 2.507224 3.087256 0.000000 16 H 4.650987 2.873849 3.065397 2.546170 1.760325 17 H 5.458933 4.636323 3.067192 2.554121 3.058901 18 H 4.922292 4.386020 2.543600 3.124261 2.485476 19 H 7.030971 5.915381 4.719374 4.798641 3.583882 20 H 6.736256 5.180199 4.636775 4.360363 3.041005 21 H 5.122042 3.541878 4.870693 3.705316 4.620192 16 17 18 19 20 16 H 0.000000 17 H 2.519750 0.000000 18 H 3.062721 1.764751 0.000000 19 H 3.651118 2.464654 2.350804 0.000000 20 H 2.539360 2.434580 2.930542 1.625898 0.000000 21 H 3.350555 5.196665 6.090519 6.882694 5.606321 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.941187 1.765919 0.027399 2 6 0 -1.087135 0.631211 -0.327274 3 6 0 0.281740 0.759816 0.374211 4 6 0 1.449116 0.037192 -0.309872 5 6 0 2.781978 0.270243 0.404786 6 7 0 3.875917 -0.389535 -0.321176 7 6 0 -1.868275 -0.639054 -0.010680 8 8 0 -3.075114 -0.688102 0.102569 9 8 0 -1.099336 -1.749772 0.064249 10 1 0 -2.905101 1.539503 -0.210041 11 1 0 -1.668016 2.580969 -0.516746 12 1 0 -0.896020 0.552628 -1.419942 13 1 0 0.506200 1.834245 0.411748 14 1 0 0.181484 0.441068 1.419338 15 1 0 1.550798 0.384557 -1.347056 16 1 0 1.247736 -1.039051 -0.356988 17 1 0 2.687545 -0.050459 1.459266 18 1 0 3.002398 1.345706 0.426822 19 1 0 4.763002 -0.184795 0.136786 20 1 0 3.759298 -1.400906 -0.259693 21 1 0 -1.721372 -2.491608 0.191369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1450168 0.7243973 0.6125988 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 468.7773499135 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.701064512 A.U. after 14 cycles Convg = 0.8129D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002648127 RMS 0.000565313 Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.53D-01 RLast= 8.58D-01 DXMaxT set to 9.21D-01 Eigenvalues --- 0.00094 0.00114 0.00233 0.00254 0.00549 Eigenvalues --- 0.00817 0.02957 0.03401 0.03524 0.03930 Eigenvalues --- 0.04091 0.04406 0.04463 0.04534 0.04731 Eigenvalues --- 0.04790 0.05423 0.05493 0.07254 0.08254 Eigenvalues --- 0.08853 0.09078 0.12303 0.12529 0.12759 Eigenvalues --- 0.15499 0.15948 0.16029 0.16147 0.16890 Eigenvalues --- 0.18427 0.20544 0.21361 0.21889 0.22602 Eigenvalues --- 0.24573 0.27230 0.27870 0.28254 0.29069 Eigenvalues --- 0.33769 0.34273 0.34405 0.34418 0.34510 Eigenvalues --- 0.34634 0.34712 0.35613 0.36718 0.43356 Eigenvalues --- 0.43852 0.43930 0.44043 0.45615 0.56311 Eigenvalues --- 0.64451 1.049531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.024 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.51321 0.48679 Cosine: 0.992 > 0.970 Length: 1.022 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.09252032 RMS(Int)= 0.01175492 Iteration 2 RMS(Cart)= 0.01224888 RMS(Int)= 0.00032498 Iteration 3 RMS(Cart)= 0.00023055 RMS(Int)= 0.00024382 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76621 -0.00027 0.00375 -0.01190 -0.00816 2.75805 R2 1.92416 -0.00009 0.00025 0.00381 0.00406 1.92821 R3 1.92253 -0.00013 0.00053 -0.00013 0.00040 1.92293 R4 2.91682 0.00050 -0.00413 0.01205 0.00792 2.92474 R5 2.88082 -0.00032 0.00115 0.02876 0.02991 2.91073 R6 2.10144 -0.00116 -0.00162 -0.01294 -0.01457 2.08688 R7 2.89870 -0.00053 0.00024 -0.01296 -0.01271 2.88599 R8 2.07542 -0.00007 0.00063 0.00071 0.00134 2.07676 R9 2.07349 -0.00003 -0.00075 -0.00012 -0.00087 2.07262 R10 2.89170 -0.00002 0.00046 -0.01324 -0.01278 2.87891 R11 2.07591 -0.00015 -0.00025 0.00059 0.00035 2.07625 R12 2.07102 0.00066 0.00047 0.00536 0.00584 2.07685 R13 2.77669 -0.00039 -0.00078 0.00620 0.00541 2.78211 R14 2.09043 0.00007 -0.00009 0.00182 0.00173 2.09216 R15 2.07499 -0.00002 -0.00002 0.00144 0.00142 2.07641 R16 1.92582 -0.00005 -0.00020 0.00336 0.00317 1.92899 R17 1.92738 -0.00004 -0.00019 0.00430 0.00411 1.93149 R18 2.29249 -0.00054 -0.00075 0.00954 0.00878 2.30127 R19 2.55678 0.00054 0.00249 -0.07225 -0.06976 2.48702 R20 1.84518 -0.00019 -0.00188 0.05123 0.04935 1.89453 A1 1.90017 0.00109 -0.00150 0.01261 0.01114 1.91131 A2 1.91216 0.00007 -0.00240 -0.00689 -0.00927 1.90289 A3 1.88348 -0.00028 -0.00371 -0.00473 -0.00839 1.87509 A4 1.92061 0.00046 0.00100 -0.02220 -0.02229 1.89832 A5 1.87197 0.00089 -0.00848 -0.01629 -0.02576 1.84621 A6 1.97482 -0.00014 -0.00313 0.02908 0.02605 2.00088 A7 2.01470 -0.00225 0.00403 -0.02641 -0.02325 1.99145 A8 1.87552 0.00039 0.00264 0.03879 0.04162 1.91714 A9 1.80620 0.00058 0.00394 -0.00022 0.00428 1.81049 A10 2.01861 -0.00130 -0.00468 0.00911 0.00439 2.02300 A11 1.85282 0.00021 0.00358 -0.00685 -0.00339 1.84943 A12 1.90461 0.00058 -0.00043 -0.00021 -0.00065 1.90396 A13 1.89713 0.00081 -0.00122 0.01921 0.01798 1.91511 A14 1.93635 -0.00001 0.00078 -0.01398 -0.01315 1.92320 A15 1.84451 -0.00018 0.00272 -0.00822 -0.00544 1.83907 A16 1.96368 0.00008 0.00049 -0.00609 -0.00559 1.95809 A17 1.92042 -0.00002 0.00112 -0.00056 0.00057 1.92099 A18 1.91980 -0.00008 -0.00115 0.00240 0.00125 1.92105 A19 1.88827 0.00008 -0.00004 0.00794 0.00791 1.89618 A20 1.90677 -0.00003 -0.00111 0.00411 0.00300 1.90977 A21 1.86184 -0.00002 0.00070 -0.00780 -0.00711 1.85472 A22 1.92767 -0.00009 0.00027 -0.01079 -0.01064 1.91703 A23 1.90359 0.00002 -0.00062 0.01005 0.00943 1.91302 A24 1.91069 -0.00013 -0.00012 -0.01197 -0.01223 1.89846 A25 1.98705 0.00008 -0.00019 0.01922 0.01904 2.00610 A26 1.87576 0.00010 0.00047 -0.00805 -0.00777 1.86798 A27 1.85663 0.00001 0.00021 0.00048 0.00075 1.85738 A28 1.91328 0.00009 0.00045 -0.00519 -0.00484 1.90844 A29 1.90747 -0.00004 0.00088 -0.02174 -0.02096 1.88651 A30 1.84591 0.00002 0.00048 -0.00859 -0.00834 1.83757 A31 2.16859 0.00129 -0.00557 0.00169 -0.00445 2.16414 A32 1.98705 -0.00265 0.00595 -0.03305 -0.02766 1.95939 A33 2.12588 0.00139 0.00015 0.03418 0.03376 2.15965 A34 1.84300 0.00033 0.00024 0.00008 0.00033 1.84333 D1 -2.85711 0.00106 -0.06178 0.12227 0.06028 -2.79683 D2 -0.65274 -0.00084 -0.06186 0.06368 0.00213 -0.65062 D3 1.32785 0.00033 -0.06375 0.06887 0.00499 1.33284 D4 1.37003 0.00072 -0.05511 0.12459 0.06930 1.43932 D5 -2.70879 -0.00118 -0.05518 0.06600 0.01115 -2.69764 D6 -0.72820 -0.00001 -0.05707 0.07119 0.01401 -0.71419 D7 -2.70917 -0.00069 -0.04208 -0.09854 -0.14046 -2.84963 D8 -0.60382 -0.00031 -0.04394 -0.07345 -0.11724 -0.72107 D9 1.37669 -0.00015 -0.03918 -0.08650 -0.12552 1.25117 D10 1.45268 -0.00061 -0.03454 -0.04064 -0.07541 1.37727 D11 -2.72516 -0.00024 -0.03640 -0.01555 -0.05219 -2.77735 D12 -0.74464 -0.00007 -0.03164 -0.02861 -0.06046 -0.80511 D13 -0.55191 -0.00032 -0.04361 -0.05137 -0.09492 -0.64683 D14 1.55344 0.00005 -0.04547 -0.02628 -0.07170 1.48174 D15 -2.74923 0.00022 -0.04071 -0.03934 -0.07997 -2.82921 D16 0.36045 0.00009 0.14419 0.02199 0.16615 0.52660 D17 -2.84221 0.00075 0.15647 0.07503 0.23111 -2.61110 D18 2.50777 -0.00015 0.14167 -0.03734 0.10475 2.61253 D19 -0.69489 0.00051 0.15395 0.01570 0.16971 -0.52518 D20 -1.73144 -0.00045 0.14968 -0.00369 0.14614 -1.58530 D21 1.34908 0.00022 0.16195 0.04935 0.21110 1.56018 D22 3.09078 0.00016 0.00603 -0.00852 -0.00246 3.08831 D23 0.98389 0.00002 0.00495 -0.01415 -0.00917 0.97472 D24 -1.06231 0.00011 0.00412 -0.00573 -0.00158 -1.06389 D25 1.00959 0.00014 0.00537 -0.01989 -0.01457 0.99502 D26 -1.09730 0.00000 0.00430 -0.02552 -0.02128 -1.11857 D27 3.13969 0.00009 0.00347 -0.01710 -0.01368 3.12601 D28 -1.01136 -0.00010 0.00237 -0.01342 -0.01103 -1.02239 D29 -3.11825 -0.00024 0.00130 -0.01906 -0.01774 -3.13598 D30 1.11874 -0.00015 0.00046 -0.01063 -0.01014 1.10860 D31 -3.09627 -0.00003 -0.00283 0.07456 0.07169 -3.02459 D32 0.99068 -0.00009 -0.00233 0.05045 0.04811 1.03879 D33 -1.03422 -0.00004 -0.00217 0.05090 0.04880 -0.98542 D34 -0.97102 0.00006 -0.00112 0.07542 0.07425 -0.89678 D35 3.11593 -0.00000 -0.00063 0.05131 0.05067 -3.11659 D36 1.09103 0.00004 -0.00046 0.05176 0.05136 1.14239 D37 1.04946 0.00005 -0.00090 0.07270 0.07175 1.12121 D38 -1.14678 -0.00001 -0.00041 0.04859 0.04817 -1.09860 D39 3.11151 0.00004 -0.00024 0.04904 0.04886 -3.12281 D40 3.08872 -0.00002 -0.00677 0.23934 0.23253 -2.96194 D41 -1.17880 0.00003 -0.00544 0.21392 0.20858 -0.97022 D42 -1.04605 -0.00000 -0.00753 0.25834 0.25077 -0.79529 D43 0.96962 0.00005 -0.00619 0.23293 0.22682 1.19643 D44 1.00539 0.00012 -0.00707 0.26485 0.25768 1.26307 D45 3.02106 0.00017 -0.00573 0.23944 0.23373 -3.02840 D46 -3.05746 -0.00103 -0.01917 -0.04694 -0.06665 -3.12411 D47 0.02474 -0.00038 -0.00736 0.00345 -0.00338 0.02136 Item Value Threshold Converged? Maximum Force 0.002648 0.002500 NO RMS Force 0.000565 0.001667 YES Maximum Displacement 0.397899 0.010000 NO RMS Displacement 0.097643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459499 0.000000 3 C 2.445179 1.547707 0.000000 4 C 3.826152 2.606400 1.527198 0.000000 5 C 4.952265 3.946127 2.531938 1.523456 0.000000 6 N 6.200979 5.052079 3.816626 2.451663 1.472228 7 C 2.392765 1.540291 2.591307 3.348038 4.707271 8 O 2.719299 2.439891 3.690375 4.558491 5.912310 9 O 3.512877 2.375007 2.763281 3.000655 4.232457 10 H 1.020367 2.041082 3.317695 4.614936 5.842949 11 H 1.017570 2.033217 2.818419 4.094652 5.142746 12 H 2.166496 1.104328 2.185254 2.719594 4.169121 13 H 2.492535 2.130441 1.098975 2.161744 2.754875 14 H 2.780083 2.169936 1.096783 2.165995 2.773361 15 H 4.055614 2.836986 2.165831 1.098707 2.144348 16 H 4.247432 2.875367 2.166112 1.099024 2.154590 17 H 5.149620 4.246709 2.775035 2.163019 1.107123 18 H 4.945551 4.181538 2.734568 2.146097 1.098789 19 H 6.986098 5.913332 4.569204 3.333763 2.050634 20 H 6.414577 5.135839 4.056498 2.596971 2.036315 21 H 4.201916 3.228507 3.739582 3.960895 5.127171 6 7 8 9 10 6 N 0.000000 7 C 5.705273 0.000000 8 O 6.921935 1.217780 0.000000 9 O 5.059198 1.316072 2.235020 0.000000 10 H 7.043935 2.403741 2.245783 3.687161 0.000000 11 H 6.341437 3.253059 3.598435 4.336437 1.642796 12 H 5.034074 2.097539 2.892869 2.810969 2.566764 13 H 4.075980 3.466226 4.439442 3.832141 3.496979 14 H 4.159277 2.731193 3.740389 2.734349 3.576363 15 H 2.615200 3.748683 4.899200 3.572116 4.804146 16 H 2.729384 3.087342 4.282742 2.354657 4.872214 17 H 2.183533 4.796917 5.956810 4.215094 6.016593 18 H 2.078990 5.215037 6.380073 4.976837 5.916129 19 H 1.020778 6.554344 7.769279 5.862323 7.863892 20 H 1.022102 5.526507 6.719977 4.694699 7.165453 21 H 5.873349 1.856727 2.262880 1.002540 4.176776 11 12 13 14 15 11 H 0.000000 12 H 2.354527 0.000000 13 H 2.505240 2.636305 0.000000 14 H 3.366024 3.067011 1.746333 0.000000 15 H 4.114194 2.516552 2.525525 3.075723 0.000000 16 H 4.698958 2.976697 3.073783 2.527662 1.758271 17 H 5.488267 4.707963 3.093092 2.560137 3.063943 18 H 4.947930 4.397087 2.498503 3.065260 2.496319 19 H 7.126160 5.981944 4.740553 4.755600 3.596374 20 H 6.675102 5.093380 4.553795 4.337582 2.821286 21 H 5.088133 3.629412 4.797283 3.589072 4.516753 16 17 18 19 20 16 H 0.000000 17 H 2.507629 0.000000 18 H 3.056425 1.766583 0.000000 19 H 3.601405 2.401545 2.442223 0.000000 20 H 2.439480 2.515934 2.921305 1.623816 0.000000 21 H 3.202449 5.017753 5.924119 6.640477 5.398061 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.972880 1.720226 0.106806 2 6 0 -1.097872 0.650919 -0.363385 3 6 0 0.275760 0.787619 0.336505 4 6 0 1.430774 0.021730 -0.305125 5 6 0 2.754154 0.274360 0.406044 6 7 0 3.852935 -0.355394 -0.344652 7 6 0 -1.836293 -0.663597 -0.048299 8 8 0 -3.048769 -0.773891 -0.021354 9 8 0 -1.006487 -1.655987 0.193833 10 1 0 -2.945255 1.468901 -0.073394 11 1 0 -1.774211 2.567496 -0.420559 12 1 0 -0.958991 0.617620 -1.458439 13 1 0 0.503957 1.862589 0.347091 14 1 0 0.171365 0.502185 1.390336 15 1 0 1.537130 0.313423 -1.359050 16 1 0 1.215304 -1.055965 -0.304194 17 1 0 2.672611 -0.038660 1.464859 18 1 0 2.949512 1.355598 0.415960 19 1 0 4.704207 -0.331520 0.218156 20 1 0 3.632482 -1.346998 -0.457854 21 1 0 -1.585594 -2.455659 0.367748 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2235805 0.7359420 0.6251713 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.7148270469 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.697978806 A.U. after 13 cycles Convg = 0.5383D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029185037 RMS 0.004160934 Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.92D+00 RLast= 8.15D-01 DXMaxT set to 4.61D-01 Eigenvalues --- 0.00092 0.00232 0.00235 0.00509 0.00590 Eigenvalues --- 0.00823 0.03130 0.03407 0.03529 0.03935 Eigenvalues --- 0.04401 0.04450 0.04676 0.04692 0.04747 Eigenvalues --- 0.05147 0.05423 0.05629 0.07268 0.08229 Eigenvalues --- 0.08899 0.08994 0.12281 0.12711 0.12937 Eigenvalues --- 0.15927 0.16003 0.16095 0.16320 0.16870 Eigenvalues --- 0.18048 0.20287 0.21872 0.22352 0.23028 Eigenvalues --- 0.26883 0.27507 0.27890 0.28538 0.31232 Eigenvalues --- 0.33882 0.34274 0.34405 0.34417 0.34491 Eigenvalues --- 0.34629 0.34726 0.35932 0.36661 0.43784 Eigenvalues --- 0.43890 0.43955 0.44065 0.48743 0.63025 Eigenvalues --- 0.64443 1.050431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.825 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04078021 RMS(Int)= 0.00170898 Iteration 2 RMS(Cart)= 0.00180106 RMS(Int)= 0.00011918 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00011914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011914 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75805 0.00437 0.00000 0.01187 0.01187 2.76993 R2 1.92821 -0.00145 0.00000 -0.00385 -0.00385 1.92436 R3 1.92293 0.00041 0.00000 0.00010 0.00010 1.92303 R4 2.92474 -0.00156 0.00000 -0.00925 -0.00925 2.91550 R5 2.91073 0.00021 0.00000 -0.01986 -0.01986 2.89087 R6 2.08688 0.00241 0.00000 0.00925 0.00925 2.09613 R7 2.88599 0.00409 0.00000 0.01219 0.01219 2.89817 R8 2.07676 -0.00038 0.00000 -0.00090 -0.00090 2.07587 R9 2.07262 -0.00001 0.00000 0.00017 0.00017 2.07279 R10 2.87891 0.00379 0.00000 0.01275 0.01275 2.89166 R11 2.07625 0.00018 0.00000 -0.00044 -0.00044 2.07581 R12 2.07685 -0.00190 0.00000 -0.00427 -0.00427 2.07259 R13 2.78211 -0.00012 0.00000 -0.00470 -0.00470 2.77741 R14 2.09216 -0.00101 0.00000 -0.00168 -0.00168 2.09048 R15 2.07641 0.00011 0.00000 -0.00100 -0.00100 2.07541 R16 1.92899 -0.00076 0.00000 -0.00299 -0.00299 1.92600 R17 1.93149 -0.00081 0.00000 -0.00376 -0.00376 1.92773 R18 2.30127 -0.00540 0.00000 -0.00854 -0.00854 2.29273 R19 2.48702 0.02919 0.00000 0.06257 0.06257 2.54959 R20 1.89453 -0.02004 0.00000 -0.04263 -0.04263 1.85190 A1 1.91131 -0.00210 0.00000 -0.00769 -0.00768 1.90363 A2 1.90289 0.00324 0.00000 0.01146 0.01147 1.91436 A3 1.87509 -0.00032 0.00000 0.00414 0.00415 1.87924 A4 1.89832 0.00154 0.00000 0.01907 0.01854 1.91687 A5 1.84621 -0.00065 0.00000 0.01515 0.01463 1.86084 A6 2.00088 -0.00156 0.00000 -0.02277 -0.02276 1.97812 A7 1.99145 0.00259 0.00000 0.01749 0.01706 2.00851 A8 1.91714 -0.00280 0.00000 -0.03332 -0.03327 1.88387 A9 1.81049 0.00101 0.00000 0.00555 0.00585 1.81634 A10 2.02300 0.00234 0.00000 -0.00637 -0.00641 2.01659 A11 1.84943 0.00023 0.00000 0.00453 0.00441 1.85384 A12 1.90396 -0.00237 0.00000 -0.00242 -0.00241 1.90155 A13 1.91511 -0.00265 0.00000 -0.01545 -0.01545 1.89966 A14 1.92320 0.00151 0.00000 0.01322 0.01325 1.93645 A15 1.83907 0.00074 0.00000 0.00730 0.00735 1.84643 A16 1.95809 0.00202 0.00000 0.00671 0.00672 1.96481 A17 1.92099 -0.00001 0.00000 0.00139 0.00141 1.92240 A18 1.92105 -0.00072 0.00000 -0.00261 -0.00260 1.91845 A19 1.89618 -0.00145 0.00000 -0.00754 -0.00754 1.88864 A20 1.90977 -0.00061 0.00000 -0.00413 -0.00413 1.90564 A21 1.85472 0.00069 0.00000 0.00603 0.00602 1.86074 A22 1.91703 0.00281 0.00000 0.01110 0.01101 1.92804 A23 1.91302 -0.00076 0.00000 -0.00901 -0.00900 1.90402 A24 1.89846 -0.00025 0.00000 0.00891 0.00878 1.90724 A25 2.00610 -0.00231 0.00000 -0.01667 -0.01665 1.98945 A26 1.86798 0.00015 0.00000 0.00790 0.00775 1.87573 A27 1.85738 0.00036 0.00000 -0.00084 -0.00078 1.85660 A28 1.90844 0.00100 0.00000 0.00680 0.00670 1.91514 A29 1.88651 0.00186 0.00000 0.01878 0.01868 1.90519 A30 1.83757 -0.00065 0.00000 0.00613 0.00592 1.84349 A31 2.16414 -0.00332 0.00000 -0.00071 -0.00089 2.16325 A32 1.95939 0.01223 0.00000 0.02965 0.02947 1.98886 A33 2.15965 -0.00890 0.00000 -0.02881 -0.02899 2.13066 A34 1.84333 0.00320 0.00000 0.00355 0.00355 1.84688 D1 -2.79683 -0.00257 0.00000 -0.06533 -0.06542 -2.86226 D2 -0.65062 0.00099 0.00000 -0.02491 -0.02476 -0.67538 D3 1.33284 0.00101 0.00000 -0.02032 -0.02039 1.31245 D4 1.43932 -0.00286 0.00000 -0.07254 -0.07262 1.36671 D5 -2.69764 0.00071 0.00000 -0.03211 -0.03196 -2.72960 D6 -0.71419 0.00073 0.00000 -0.02752 -0.02758 -0.74177 D7 -2.84963 0.00319 0.00000 0.05347 0.05357 -2.79606 D8 -0.72107 0.00146 0.00000 0.03298 0.03305 -0.68802 D9 1.25117 0.00134 0.00000 0.04253 0.04262 1.29380 D10 1.37727 0.00135 0.00000 0.01049 0.01035 1.38763 D11 -2.77735 -0.00038 0.00000 -0.01001 -0.01017 -2.78751 D12 -0.80511 -0.00050 0.00000 -0.00045 -0.00059 -0.80570 D13 -0.64683 0.00036 0.00000 0.01511 0.01518 -0.63165 D14 1.48174 -0.00137 0.00000 -0.00538 -0.00534 1.47640 D15 -2.82921 -0.00148 0.00000 0.00417 0.00423 -2.82497 D16 0.52660 -0.00078 0.00000 -0.01679 -0.01678 0.50983 D17 -2.61110 -0.00282 0.00000 -0.05106 -0.05120 -2.66231 D18 2.61253 0.00219 0.00000 0.02716 0.02730 2.63982 D19 -0.52518 0.00014 0.00000 -0.00712 -0.00713 -0.53231 D20 -1.58530 0.00081 0.00000 -0.00049 -0.00042 -1.58572 D21 1.56018 -0.00123 0.00000 -0.03477 -0.03485 1.52533 D22 3.08831 -0.00022 0.00000 -0.00246 -0.00242 3.08589 D23 0.97472 0.00028 0.00000 0.00164 0.00168 0.97639 D24 -1.06389 -0.00012 0.00000 -0.00499 -0.00495 -1.06885 D25 0.99502 -0.00011 0.00000 0.00787 0.00783 1.00285 D26 -1.11857 0.00039 0.00000 0.01198 0.01192 -1.10665 D27 3.12601 -0.00001 0.00000 0.00535 0.00529 3.13130 D28 -1.02239 -0.00033 0.00000 0.00041 0.00043 -1.02196 D29 -3.13598 0.00017 0.00000 0.00451 0.00452 -3.13146 D30 1.10860 -0.00024 0.00000 -0.00212 -0.00211 1.10649 D31 -3.02459 -0.00126 0.00000 -0.03083 -0.03086 -3.05545 D32 1.03879 0.00023 0.00000 -0.01090 -0.01090 1.02788 D33 -0.98542 0.00036 0.00000 -0.00993 -0.00989 -0.99531 D34 -0.89678 -0.00096 0.00000 -0.02991 -0.02995 -0.92673 D35 -3.11659 0.00053 0.00000 -0.00998 -0.00999 -3.12658 D36 1.14239 0.00066 0.00000 -0.00901 -0.00897 1.13341 D37 1.12121 -0.00127 0.00000 -0.02913 -0.02916 1.09205 D38 -1.09860 0.00022 0.00000 -0.00920 -0.00920 -1.10780 D39 -3.12281 0.00035 0.00000 -0.00823 -0.00818 -3.13100 D40 -2.96194 -0.00032 0.00000 -0.11268 -0.11271 -3.07465 D41 -0.97022 0.00041 0.00000 -0.09199 -0.09190 -1.06212 D42 -0.79529 -0.00080 0.00000 -0.12828 -0.12833 -0.92361 D43 1.19643 -0.00007 0.00000 -0.10759 -0.10752 1.08891 D44 1.26307 -0.00162 0.00000 -0.13378 -0.13388 1.12919 D45 -3.02840 -0.00089 0.00000 -0.11309 -0.11307 -3.14147 D46 -3.12411 0.00107 0.00000 0.02221 0.02197 -3.10214 D47 0.02136 -0.00098 0.00000 -0.01204 -0.01180 0.00956 Item Value Threshold Converged? Maximum Force 0.029185 0.002500 NO RMS Force 0.004161 0.001667 NO Maximum Displacement 0.203807 0.010000 NO RMS Displacement 0.040641 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465782 0.000000 3 C 2.462309 1.542814 0.000000 4 C 3.834525 2.602458 1.533648 0.000000 5 C 4.979686 3.952895 2.548619 1.530202 0.000000 6 N 6.226249 5.062983 3.836556 2.464669 1.469743 7 C 2.402359 1.529782 2.592549 3.357520 4.728487 8 O 2.723295 2.425907 3.690299 4.561063 5.931969 9 O 3.577723 2.415868 2.822201 3.061205 4.298836 10 H 1.018328 2.039822 3.333008 4.614802 5.866547 11 H 1.017623 2.046693 2.810425 4.072220 5.129029 12 H 2.160343 1.109222 2.159811 2.674330 4.133116 13 H 2.504849 2.129230 1.098501 2.155687 2.761682 14 H 2.817282 2.163922 1.096873 2.181330 2.802180 15 H 4.042763 2.834659 2.172355 1.098473 2.144474 16 H 4.261193 2.870138 2.168200 1.096766 2.155794 17 H 5.183546 4.244773 2.779033 2.161631 1.106233 18 H 4.982318 4.202395 2.764094 2.158082 1.098259 19 H 7.008071 5.925714 4.589156 3.352232 2.051895 20 H 6.490658 5.202301 4.114609 2.666848 2.045701 21 H 4.238331 3.237854 3.777036 4.008969 5.192521 6 7 8 9 10 6 N 0.000000 7 C 5.722936 0.000000 8 O 6.933773 1.213258 0.000000 9 O 5.108476 1.349183 2.242971 0.000000 10 H 7.058339 2.423343 2.267718 3.750866 0.000000 11 H 6.331910 3.268904 3.618102 4.398768 1.643693 12 H 5.004932 2.096560 2.887563 2.840167 2.543814 13 H 4.091453 3.466143 4.438209 3.891034 3.504326 14 H 4.181748 2.737597 3.754546 2.791827 3.626893 15 H 2.638043 3.755164 4.890556 3.631436 4.771291 16 H 2.727067 3.102429 4.292326 2.407688 4.881956 17 H 2.169292 4.814607 5.980852 4.272309 6.057708 18 H 2.082202 5.244067 6.407313 5.054958 5.946361 19 H 1.019197 6.599100 7.811752 5.956677 7.883553 20 H 1.020112 5.597550 6.785675 4.779290 7.236717 21 H 5.923309 1.871224 2.262264 0.979982 4.218057 11 12 13 14 15 11 H 0.000000 12 H 2.360047 0.000000 13 H 2.485819 2.611110 0.000000 14 H 3.373055 3.048147 1.750907 0.000000 15 H 4.073546 2.469731 2.514469 3.087827 0.000000 16 H 4.686310 2.934124 3.066767 2.540535 1.760234 17 H 5.479541 4.668636 3.092327 2.579620 3.059363 18 H 4.941415 4.376021 2.521826 3.102943 2.499426 19 H 7.093969 5.945010 4.734382 4.796806 3.597650 20 H 6.724102 5.138673 4.603104 4.375800 2.929346 21 H 5.122808 3.629077 4.833619 3.639028 4.556464 16 17 18 19 20 16 H 0.000000 17 H 2.504423 0.000000 18 H 3.061403 1.764930 0.000000 19 H 3.636859 2.428201 2.398647 0.000000 20 H 2.497667 2.475678 2.932581 1.624632 0.000000 21 H 3.255476 5.085808 5.994235 6.749435 5.486121 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.977224 1.742686 0.091634 2 6 0 -1.096656 0.649241 -0.329667 3 6 0 0.274984 0.785266 0.363426 4 6 0 1.431300 0.031484 -0.305022 5 6 0 2.771901 0.275280 0.391304 6 7 0 3.862435 -0.370904 -0.352557 7 6 0 -1.844842 -0.652577 -0.036888 8 8 0 -3.053739 -0.755199 -0.042618 9 8 0 -1.037283 -1.707747 0.197120 10 1 0 -2.938412 1.507113 -0.148393 11 1 0 -1.732709 2.592878 -0.411299 12 1 0 -0.924577 0.620831 -1.425092 13 1 0 0.509159 1.858481 0.372272 14 1 0 0.172845 0.493328 1.415790 15 1 0 1.528249 0.341135 -1.354480 16 1 0 1.220212 -1.044740 -0.313860 17 1 0 2.695149 -0.046539 1.446904 18 1 0 2.979619 1.353543 0.410649 19 1 0 4.739565 -0.255806 0.153563 20 1 0 3.694677 -1.376558 -0.386392 21 1 0 -1.632201 -2.474742 0.331865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1553345 0.7306866 0.6183356 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.7061247287 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.701013830 A.U. after 12 cycles Convg = 0.4922D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003142958 RMS 0.000485440 Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.47D-01 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00096 0.00228 0.00236 0.00373 0.00561 Eigenvalues --- 0.00825 0.03156 0.03409 0.03543 0.03948 Eigenvalues --- 0.04385 0.04450 0.04517 0.04714 0.04739 Eigenvalues --- 0.04880 0.05477 0.05566 0.07273 0.08283 Eigenvalues --- 0.08835 0.09089 0.12309 0.12760 0.12869 Eigenvalues --- 0.15934 0.16042 0.16143 0.16316 0.16971 Eigenvalues --- 0.18410 0.20564 0.21889 0.22509 0.23208 Eigenvalues --- 0.27019 0.27448 0.27898 0.28836 0.30178 Eigenvalues --- 0.33752 0.34275 0.34406 0.34421 0.34505 Eigenvalues --- 0.34637 0.34720 0.35731 0.37285 0.43772 Eigenvalues --- 0.43906 0.43947 0.44064 0.47675 0.57582 Eigenvalues --- 0.64675 1.049161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.15192 -0.15192 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03410698 RMS(Int)= 0.00097238 Iteration 2 RMS(Cart)= 0.00120857 RMS(Int)= 0.00002141 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00002139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76993 -0.00091 0.00180 -0.00592 -0.00412 2.76581 R2 1.92436 0.00000 -0.00059 0.00033 -0.00026 1.92410 R3 1.92303 -0.00019 0.00001 -0.00077 -0.00076 1.92227 R4 2.91550 0.00011 -0.00140 0.00295 0.00154 2.91704 R5 2.89087 -0.00066 -0.00302 -0.00465 -0.00767 2.88320 R6 2.09613 0.00008 0.00140 0.00003 0.00143 2.09756 R7 2.89817 -0.00011 0.00185 -0.00263 -0.00077 2.89740 R8 2.07587 -0.00002 -0.00014 -0.00016 -0.00030 2.07557 R9 2.07279 -0.00009 0.00003 0.00004 0.00006 2.07285 R10 2.89166 -0.00014 0.00194 -0.00225 -0.00031 2.89135 R11 2.07581 0.00009 -0.00007 0.00009 0.00002 2.07583 R12 2.07259 -0.00029 -0.00065 -0.00007 -0.00072 2.07187 R13 2.77741 -0.00071 -0.00071 -0.00207 -0.00278 2.77463 R14 2.09048 -0.00002 -0.00026 0.00037 0.00011 2.09059 R15 2.07541 0.00007 -0.00015 -0.00003 -0.00018 2.07523 R16 1.92600 -0.00003 -0.00045 0.00013 -0.00032 1.92568 R17 1.92773 0.00008 -0.00057 0.00031 -0.00026 1.92747 R18 2.29273 -0.00068 -0.00130 -0.00001 -0.00131 2.29141 R19 2.54959 0.00239 0.00951 -0.00066 0.00885 2.55843 R20 1.85190 -0.00314 -0.00648 -0.00155 -0.00802 1.84387 A1 1.90363 -0.00038 -0.00117 0.00095 -0.00022 1.90341 A2 1.91436 -0.00009 0.00174 -0.00361 -0.00186 1.91250 A3 1.87924 0.00017 0.00063 0.00231 0.00294 1.88218 A4 1.91687 0.00002 0.00282 -0.00070 0.00202 1.91889 A5 1.86084 -0.00048 0.00222 0.00183 0.00397 1.86481 A6 1.97812 -0.00014 -0.00346 0.00095 -0.00250 1.97562 A7 2.00851 0.00091 0.00259 -0.00076 0.00176 2.01026 A8 1.88387 -0.00034 -0.00505 0.00052 -0.00452 1.87935 A9 1.81634 0.00006 0.00089 -0.00186 -0.00092 1.81542 A10 2.01659 0.00037 -0.00097 -0.00010 -0.00108 2.01552 A11 1.85384 -0.00002 0.00067 -0.00064 0.00001 1.85386 A12 1.90155 -0.00019 -0.00037 0.00259 0.00223 1.90378 A13 1.89966 -0.00039 -0.00235 0.00108 -0.00127 1.89839 A14 1.93645 0.00008 0.00201 -0.00225 -0.00023 1.93622 A15 1.84643 0.00012 0.00112 -0.00069 0.00043 1.84686 A16 1.96481 -0.00013 0.00102 -0.00231 -0.00129 1.96353 A17 1.92240 -0.00002 0.00021 -0.00170 -0.00148 1.92092 A18 1.91845 0.00003 -0.00039 0.00085 0.00046 1.91891 A19 1.88864 -0.00000 -0.00115 0.00133 0.00018 1.88882 A20 1.90564 0.00004 -0.00063 0.00095 0.00033 1.90597 A21 1.86074 0.00009 0.00091 0.00107 0.00199 1.86273 A22 1.92804 -0.00028 0.00167 -0.00335 -0.00169 1.92635 A23 1.90402 0.00005 -0.00137 0.00067 -0.00070 1.90332 A24 1.90724 0.00011 0.00133 0.00046 0.00177 1.90902 A25 1.98945 -0.00002 -0.00253 0.00144 -0.00109 1.98836 A26 1.87573 0.00017 0.00118 -0.00006 0.00110 1.87683 A27 1.85660 0.00000 -0.00012 0.00099 0.00088 1.85748 A28 1.91514 -0.00010 0.00102 -0.00198 -0.00098 1.91416 A29 1.90519 -0.00025 0.00284 -0.00251 0.00032 1.90550 A30 1.84349 0.00021 0.00090 0.00212 0.00299 1.84648 A31 2.16325 -0.00035 -0.00014 0.00449 0.00431 2.16756 A32 1.98886 0.00087 0.00448 -0.00742 -0.00298 1.98587 A33 2.13066 -0.00053 -0.00440 0.00279 -0.00166 2.12900 A34 1.84688 -0.00020 0.00054 -0.00356 -0.00302 1.84386 D1 -2.86226 -0.00059 -0.00994 0.00497 -0.00498 -2.86724 D2 -0.67538 0.00023 -0.00376 0.00480 0.00106 -0.67431 D3 1.31245 -0.00007 -0.00310 0.00416 0.00105 1.31351 D4 1.36671 -0.00051 -0.01103 0.00371 -0.00733 1.35938 D5 -2.72960 0.00030 -0.00485 0.00354 -0.00128 -2.73088 D6 -0.74177 0.00001 -0.00419 0.00290 -0.00130 -0.74306 D7 -2.79606 0.00044 0.00814 0.03095 0.03910 -2.75696 D8 -0.68802 0.00016 0.00502 0.03180 0.03683 -0.65119 D9 1.29380 0.00021 0.00648 0.03189 0.03838 1.33218 D10 1.38763 0.00043 0.00157 0.02961 0.03116 1.41879 D11 -2.78751 0.00015 -0.00154 0.03046 0.02890 -2.75862 D12 -0.80570 0.00019 -0.00009 0.03055 0.03044 -0.77526 D13 -0.63165 0.00005 0.00231 0.03202 0.03433 -0.59731 D14 1.47640 -0.00023 -0.00081 0.03287 0.03207 1.50846 D15 -2.82497 -0.00018 0.00064 0.03296 0.03361 -2.79136 D16 0.50983 -0.00015 -0.00255 -0.06641 -0.06896 0.44087 D17 -2.66231 -0.00056 -0.00778 -0.07160 -0.07941 -2.74172 D18 2.63982 0.00010 0.00415 -0.06645 -0.06227 2.57755 D19 -0.53231 -0.00030 -0.00108 -0.07164 -0.07272 -0.60503 D20 -1.58572 0.00021 -0.00006 -0.06744 -0.06749 -1.65321 D21 1.52533 -0.00020 -0.00529 -0.07263 -0.07794 1.44739 D22 3.08589 -0.00008 -0.00037 0.00647 0.00611 3.09200 D23 0.97639 0.00002 0.00025 0.00753 0.00779 0.98418 D24 -1.06885 -0.00009 -0.00075 0.00672 0.00597 -1.06287 D25 1.00285 -0.00002 0.00119 0.00655 0.00774 1.01059 D26 -1.10665 0.00009 0.00181 0.00761 0.00941 -1.09724 D27 3.13130 -0.00002 0.00080 0.00680 0.00760 3.13890 D28 -1.02196 0.00002 0.00006 0.00803 0.00810 -1.01386 D29 -3.13146 0.00013 0.00069 0.00908 0.00977 -3.12169 D30 1.10649 0.00001 -0.00032 0.00828 0.00796 1.11445 D31 -3.05545 -0.00015 -0.00469 -0.03743 -0.04212 -3.09758 D32 1.02788 0.00004 -0.00166 -0.03741 -0.03907 0.98882 D33 -0.99531 -0.00005 -0.00150 -0.03922 -0.04071 -1.03602 D34 -0.92673 -0.00027 -0.00455 -0.04014 -0.04470 -0.97142 D35 -3.12658 -0.00007 -0.00152 -0.04012 -0.04164 3.11497 D36 1.13341 -0.00016 -0.00136 -0.04192 -0.04328 1.09013 D37 1.09205 -0.00014 -0.00443 -0.03764 -0.04207 1.04998 D38 -1.10780 0.00005 -0.00140 -0.03761 -0.03901 -1.14681 D39 -3.13100 -0.00003 -0.00124 -0.03942 -0.04066 3.11153 D40 -3.07465 -0.00020 -0.01712 -0.05785 -0.07498 3.13356 D41 -1.06212 -0.00015 -0.01396 -0.05782 -0.07176 -1.13389 D42 -0.92361 -0.00038 -0.01950 -0.05851 -0.07801 -1.00162 D43 1.08891 -0.00032 -0.01633 -0.05847 -0.07479 1.01412 D44 1.12919 -0.00027 -0.02034 -0.05647 -0.07682 1.05236 D45 -3.14147 -0.00022 -0.01718 -0.05643 -0.07361 3.06811 D46 -3.10214 0.00017 0.00334 0.00741 0.01070 -3.09144 D47 0.00956 -0.00023 -0.00179 0.00237 0.00063 0.01018 Item Value Threshold Converged? Maximum Force 0.003143 0.002500 NO RMS Force 0.000485 0.001667 YES Maximum Displacement 0.132723 0.010000 NO RMS Displacement 0.034112 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463604 0.000000 3 C 2.462970 1.543630 0.000000 4 C 3.826529 2.601920 1.533238 0.000000 5 C 4.974153 3.952090 2.547047 1.530038 0.000000 6 N 6.221144 5.061886 3.834431 2.461890 1.468271 7 C 2.400877 1.525722 2.591266 3.373342 4.736490 8 O 2.711198 2.424346 3.677976 4.576742 5.932767 9 O 3.594906 2.413866 2.843199 3.085688 4.326169 10 H 1.018191 2.037652 3.333871 4.609893 5.863003 11 H 1.017222 2.043195 2.806066 4.047095 5.110092 12 H 2.157286 1.109981 2.157664 2.658337 4.123012 13 H 2.493549 2.129836 1.098342 2.154274 2.762101 14 H 2.839030 2.166309 1.096906 2.180825 2.796557 15 H 4.020835 2.835610 2.170925 1.098484 2.144473 16 H 4.259195 2.866819 2.167890 1.096386 2.155607 17 H 5.166135 4.228871 2.758953 2.161013 1.106292 18 H 4.991366 4.217301 2.782144 2.159169 1.098164 19 H 6.996688 5.922952 4.585453 3.350331 2.049795 20 H 6.506054 5.225143 4.123403 2.696787 2.044521 21 H 4.248141 3.230393 3.788259 4.032917 5.217796 6 7 8 9 10 6 N 0.000000 7 C 5.725747 0.000000 8 O 6.937945 1.212564 0.000000 9 O 5.109168 1.353864 2.245508 0.000000 10 H 7.053978 2.423343 2.263383 3.762225 0.000000 11 H 6.316334 3.265641 3.615818 4.402524 1.645022 12 H 4.996721 2.092893 2.911018 2.800751 2.540619 13 H 4.102908 3.459437 4.416713 3.909455 3.494179 14 H 4.165252 2.728657 3.722785 2.822924 3.645652 15 H 2.655071 3.780461 4.925627 3.651497 4.754838 16 H 2.704981 3.124114 4.318830 2.432913 4.882885 17 H 2.167292 4.809049 5.958654 4.307273 6.043353 18 H 2.081671 5.263875 6.418161 5.094042 5.956076 19 H 1.019027 6.613319 7.823423 5.987545 7.875442 20 H 1.019975 5.622899 6.814698 4.793925 7.256568 21 H 5.924736 1.870163 2.261025 0.975736 4.224031 11 12 13 14 15 11 H 0.000000 12 H 2.354625 0.000000 13 H 2.475931 2.622361 0.000000 14 H 3.393056 3.044153 1.751091 0.000000 15 H 4.027660 2.460133 2.508103 3.086626 0.000000 16 H 4.664447 2.902149 3.065571 2.543138 1.761240 17 H 5.450663 4.646128 3.066466 2.553073 3.058951 18 H 4.936743 4.381334 2.543636 3.125281 2.484052 19 H 7.063171 5.929580 4.729306 4.791343 3.593675 20 H 6.732796 5.166662 4.622264 4.349206 3.007651 21 H 5.121455 3.592693 4.841605 3.655004 4.581537 16 17 18 19 20 16 H 0.000000 17 H 2.518980 0.000000 18 H 3.061810 1.765482 0.000000 19 H 3.638996 2.450498 2.368635 0.000000 20 H 2.509873 2.447973 2.931115 1.626228 0.000000 21 H 3.285797 5.117861 6.029206 6.785217 5.501717 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.968594 1.747312 0.066482 2 6 0 -1.095343 0.641343 -0.328997 3 6 0 0.275555 0.778004 0.367246 4 6 0 1.437297 0.045108 -0.313957 5 6 0 2.773802 0.282426 0.392052 6 7 0 3.860413 -0.389758 -0.331317 7 6 0 -1.851333 -0.648901 -0.026382 8 8 0 -3.059740 -0.734296 0.026271 9 8 0 -1.048575 -1.727214 0.134139 10 1 0 -2.929506 1.516065 -0.178229 11 1 0 -1.709585 2.586457 -0.446832 12 1 0 -0.914698 0.596738 -1.423271 13 1 0 0.501409 1.852595 0.391732 14 1 0 0.177834 0.469077 1.415205 15 1 0 1.534919 0.379807 -1.355646 16 1 0 1.232710 -1.031535 -0.346314 17 1 0 2.682434 -0.024771 1.450902 18 1 0 2.996439 1.357764 0.398797 19 1 0 4.745791 -0.218593 0.143260 20 1 0 3.715016 -1.398566 -0.292381 21 1 0 -1.648848 -2.483713 0.273575 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1510489 0.7301746 0.6169726 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.5487827999 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.701198119 A.U. after 11 cycles Convg = 0.8239D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000585597 RMS 0.000132760 Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.03D-01 DXMaxT set to 9.08D-01 Eigenvalues --- 0.00107 0.00231 0.00239 0.00308 0.00561 Eigenvalues --- 0.00817 0.03182 0.03423 0.03546 0.03791 Eigenvalues --- 0.04388 0.04459 0.04510 0.04714 0.04780 Eigenvalues --- 0.04816 0.05478 0.05566 0.07253 0.08266 Eigenvalues --- 0.08832 0.09068 0.12297 0.12748 0.12896 Eigenvalues --- 0.15926 0.16072 0.16170 0.16327 0.17083 Eigenvalues --- 0.18509 0.20659 0.21890 0.22536 0.23277 Eigenvalues --- 0.26713 0.27514 0.27902 0.28658 0.30638 Eigenvalues --- 0.34084 0.34260 0.34329 0.34414 0.34505 Eigenvalues --- 0.34606 0.34741 0.35639 0.36943 0.43792 Eigenvalues --- 0.43894 0.43947 0.44074 0.47506 0.59159 Eigenvalues --- 0.64550 1.046761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.89286 0.00868 -0.00547 0.12647 -0.02254 Cosine: 0.995 > 0.500 Length: 0.912 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01078073 RMS(Int)= 0.00010599 Iteration 2 RMS(Cart)= 0.00013580 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76581 0.00031 -0.00005 -0.00059 -0.00064 2.76517 R2 1.92410 -0.00003 -0.00003 -0.00005 -0.00008 1.92402 R3 1.92227 0.00006 0.00001 -0.00006 -0.00005 1.92222 R4 2.91704 0.00019 0.00011 0.00157 0.00169 2.91872 R5 2.88320 0.00036 -0.00038 0.00092 0.00054 2.88374 R6 2.09756 -0.00014 0.00052 -0.00070 -0.00018 2.09738 R7 2.89740 0.00012 0.00019 -0.00006 0.00013 2.89753 R8 2.07557 0.00002 -0.00005 0.00003 -0.00002 2.07554 R9 2.07285 -0.00002 0.00010 -0.00014 -0.00004 2.07281 R10 2.89135 0.00019 0.00009 0.00038 0.00047 2.89182 R11 2.07583 -0.00006 0.00002 -0.00019 -0.00018 2.07566 R12 2.07187 0.00005 -0.00013 0.00015 0.00002 2.07188 R13 2.77463 0.00021 0.00023 -0.00003 0.00021 2.77484 R14 2.09059 0.00005 -0.00002 0.00024 0.00022 2.09081 R15 2.07523 -0.00001 -0.00003 -0.00002 -0.00005 2.07518 R16 1.92568 0.00004 0.00001 0.00005 0.00006 1.92574 R17 1.92747 -0.00000 -0.00002 -0.00002 -0.00004 1.92743 R18 2.29141 -0.00020 0.00010 -0.00054 -0.00043 2.29098 R19 2.55843 -0.00032 0.00003 0.00043 0.00045 2.55888 R20 1.84387 0.00059 0.00002 0.00060 0.00061 1.84449 A1 1.90341 0.00024 -0.00031 0.00315 0.00283 1.90625 A2 1.91250 0.00026 0.00014 0.00187 0.00201 1.91451 A3 1.88218 -0.00014 0.00032 0.00068 0.00099 1.88318 A4 1.91889 -0.00003 0.00023 -0.00080 -0.00056 1.91832 A5 1.86481 0.00029 0.00120 0.00099 0.00219 1.86700 A6 1.97562 -0.00003 -0.00005 0.00109 0.00103 1.97664 A7 2.01026 -0.00036 0.00036 -0.00274 -0.00237 2.00789 A8 1.87935 0.00005 -0.00069 -0.00009 -0.00078 1.87857 A9 1.81542 0.00007 -0.00111 0.00167 0.00056 1.81598 A10 2.01552 0.00003 0.00051 0.00008 0.00059 2.01611 A11 1.85386 -0.00007 -0.00025 -0.00071 -0.00096 1.85290 A12 1.90378 -0.00003 0.00009 -0.00008 0.00000 1.90378 A13 1.89839 0.00006 -0.00015 0.00088 0.00073 1.89912 A14 1.93622 -0.00000 0.00005 -0.00016 -0.00010 1.93612 A15 1.84686 0.00000 -0.00033 -0.00004 -0.00037 1.84648 A16 1.96353 0.00009 0.00003 0.00020 0.00023 1.96376 A17 1.92092 -0.00001 -0.00009 0.00009 -0.00000 1.92092 A18 1.91891 -0.00001 0.00013 0.00016 0.00029 1.91920 A19 1.88882 -0.00001 -0.00010 0.00044 0.00035 1.88916 A20 1.90597 -0.00004 0.00011 -0.00028 -0.00017 1.90580 A21 1.86273 -0.00003 -0.00010 -0.00066 -0.00076 1.86197 A22 1.92635 0.00013 0.00019 0.00025 0.00044 1.92679 A23 1.90332 -0.00004 0.00001 0.00001 0.00001 1.90334 A24 1.90902 -0.00004 0.00022 -0.00045 -0.00023 1.90879 A25 1.98836 -0.00002 -0.00021 0.00062 0.00041 1.98877 A26 1.87683 -0.00004 -0.00009 -0.00007 -0.00016 1.87667 A27 1.85748 -0.00001 -0.00011 -0.00043 -0.00054 1.85695 A28 1.91416 0.00016 -0.00007 0.00110 0.00103 1.91519 A29 1.90550 0.00010 0.00026 0.00057 0.00083 1.90633 A30 1.84648 -0.00008 -0.00006 0.00030 0.00024 1.84672 A31 2.16756 0.00023 0.00035 0.00143 0.00178 2.16934 A32 1.98587 -0.00005 0.00002 -0.00137 -0.00135 1.98452 A33 2.12900 -0.00018 -0.00048 -0.00011 -0.00059 2.12842 A34 1.84386 0.00028 -0.00007 0.00154 0.00147 1.84533 D1 -2.86724 0.00013 0.00357 0.00327 0.00684 -2.86040 D2 -0.67431 -0.00014 0.00497 0.00003 0.00500 -0.66931 D3 1.31351 0.00011 0.00433 0.00321 0.00755 1.32105 D4 1.35938 0.00001 0.00329 -0.00048 0.00280 1.36217 D5 -2.73088 -0.00026 0.00468 -0.00372 0.00096 -2.72992 D6 -0.74306 -0.00002 0.00404 -0.00054 0.00350 -0.73956 D7 -2.75696 0.00001 0.00708 0.00047 0.00755 -2.74941 D8 -0.65119 0.00007 0.00702 0.00113 0.00815 -0.64304 D9 1.33218 0.00002 0.00655 0.00069 0.00724 1.33942 D10 1.41879 -0.00010 0.00508 0.00170 0.00678 1.42557 D11 -2.75862 -0.00004 0.00501 0.00236 0.00737 -2.75124 D12 -0.77526 -0.00009 0.00455 0.00192 0.00646 -0.76879 D13 -0.59731 -0.00001 0.00671 0.00126 0.00797 -0.58935 D14 1.50846 0.00004 0.00665 0.00192 0.00856 1.51703 D15 -2.79136 -0.00000 0.00618 0.00147 0.00765 -2.78371 D16 0.44087 0.00008 -0.01490 -0.01009 -0.02499 0.41588 D17 -2.74172 -0.00005 -0.01771 -0.01154 -0.02925 -2.77097 D18 2.57755 0.00002 -0.01346 -0.01217 -0.02563 2.55192 D19 -0.60503 -0.00010 -0.01627 -0.01362 -0.02990 -0.63493 D20 -1.65321 -0.00006 -0.01485 -0.01261 -0.02746 -1.68067 D21 1.44739 -0.00018 -0.01766 -0.01407 -0.03173 1.41567 D22 3.09200 0.00000 -0.00044 -0.00303 -0.00347 3.08853 D23 0.98418 -0.00004 -0.00028 -0.00379 -0.00407 0.98011 D24 -1.06287 0.00001 -0.00018 -0.00314 -0.00332 -1.06619 D25 1.01059 0.00002 -0.00033 -0.00283 -0.00316 1.00742 D26 -1.09724 -0.00002 -0.00017 -0.00359 -0.00376 -1.10100 D27 3.13890 0.00002 -0.00007 -0.00293 -0.00301 3.13589 D28 -1.01386 -0.00002 0.00013 -0.00321 -0.00309 -1.01695 D29 -3.12169 -0.00006 0.00029 -0.00398 -0.00369 -3.12537 D30 1.11445 -0.00001 0.00039 -0.00332 -0.00293 1.11152 D31 -3.09758 0.00001 0.00023 0.00227 0.00250 -3.09507 D32 0.98882 -0.00003 0.00037 0.00130 0.00167 0.99048 D33 -1.03602 0.00002 0.00036 0.00206 0.00243 -1.03360 D34 -0.97142 0.00005 0.00007 0.00282 0.00289 -0.96853 D35 3.11497 0.00001 0.00021 0.00185 0.00206 3.11703 D36 1.09013 0.00006 0.00021 0.00261 0.00282 1.09295 D37 1.04998 -0.00000 -0.00004 0.00213 0.00209 1.05207 D38 -1.14681 -0.00004 0.00010 0.00116 0.00126 -1.14556 D39 3.11153 0.00001 0.00009 0.00192 0.00201 3.11355 D40 3.13356 -0.00010 -0.00472 -0.01182 -0.01654 3.11701 D41 -1.13389 -0.00005 -0.00469 -0.01053 -0.01522 -1.14910 D42 -1.00162 -0.00006 -0.00472 -0.01117 -0.01589 -1.01751 D43 1.01412 -0.00001 -0.00469 -0.00988 -0.01456 0.99956 D44 1.05236 -0.00011 -0.00504 -0.01138 -0.01642 1.03595 D45 3.06811 -0.00006 -0.00501 -0.01009 -0.01509 3.05302 D46 -3.09144 -0.00009 0.00450 -0.00450 0.00000 -3.09143 D47 0.01018 -0.00019 0.00179 -0.00588 -0.00409 0.00610 Item Value Threshold Converged? Maximum Force 0.000586 0.002500 YES RMS Force 0.000133 0.001667 YES Maximum Displacement 0.048877 0.010000 NO RMS Displacement 0.010801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463265 0.000000 3 C 2.462949 1.544522 0.000000 4 C 3.825448 2.603217 1.533306 0.000000 5 C 4.972829 3.953556 2.547508 1.530286 0.000000 6 N 6.219252 5.063627 3.835084 2.462558 1.468380 7 C 2.402790 1.526007 2.590307 3.376452 4.739530 8 O 2.710510 2.425532 3.672477 4.579786 5.932339 9 O 3.601153 2.413244 2.850074 3.089157 4.336405 10 H 1.018149 2.039278 3.334493 4.611758 5.863750 11 H 1.017195 2.044255 2.808645 4.046011 5.108790 12 H 2.157625 1.109888 2.157784 2.656662 4.121809 13 H 2.489720 2.129871 1.098330 2.154864 2.761793 14 H 2.842541 2.167079 1.096886 2.180795 2.798286 15 H 4.016570 2.835131 2.170913 1.098390 2.144880 16 H 4.261328 2.869804 2.168170 1.096394 2.155707 17 H 5.168300 4.231855 2.760280 2.161328 1.106409 18 H 4.986355 4.216704 2.781348 2.159200 1.098138 19 H 6.993429 5.924562 4.586352 3.351260 2.050619 20 H 6.514151 5.236647 4.130470 2.705219 2.045174 21 H 4.254986 3.231081 3.792609 4.036747 5.226529 6 7 8 9 10 6 N 0.000000 7 C 5.731492 0.000000 8 O 6.943573 1.212335 0.000000 9 O 5.117504 1.354103 2.245160 0.000000 10 H 7.055475 2.426637 2.266511 3.766990 0.000000 11 H 6.312743 3.267822 3.618593 4.405257 1.645562 12 H 4.994735 2.093512 2.922644 2.785434 2.545974 13 H 4.102573 3.457312 4.409216 3.915516 3.491251 14 H 4.167352 2.724587 3.707959 2.837033 3.646735 15 H 2.654822 3.782959 4.932912 3.646000 4.754946 16 H 2.706542 3.130135 4.326094 2.436357 4.888276 17 H 2.167760 4.812160 5.954383 4.324167 6.046116 18 H 2.081626 5.264262 6.414293 5.102420 5.952904 19 H 1.019056 6.621687 7.830088 6.003928 7.875579 20 H 1.019951 5.638917 6.831397 4.811069 7.269022 21 H 5.933957 1.871602 2.262004 0.976061 4.230237 11 12 13 14 15 11 H 0.000000 12 H 2.355978 0.000000 13 H 2.476867 2.625358 0.000000 14 H 3.399677 3.043327 1.750821 0.000000 15 H 4.022683 2.457372 2.510165 3.086546 0.000000 16 H 4.665675 2.900374 3.066147 2.542262 1.760673 17 H 5.453491 4.645915 3.066401 2.555908 3.059364 18 H 4.932479 4.380133 2.541997 3.125986 2.485408 19 H 7.056164 5.926035 4.725982 4.796942 3.590076 20 H 6.739095 5.175341 4.627346 4.354553 3.017420 21 H 5.125473 3.583254 4.845408 3.662437 4.579540 16 17 18 19 20 16 H 0.000000 17 H 2.518646 0.000000 18 H 3.061792 1.765202 0.000000 19 H 3.644306 2.457185 2.363395 0.000000 20 H 2.520485 2.444259 2.931035 1.626379 0.000000 21 H 3.290467 5.130827 6.036034 6.802900 5.519813 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.963779 1.751673 0.054896 2 6 0 -1.094986 0.639657 -0.332096 3 6 0 0.275280 0.774494 0.367717 4 6 0 1.438484 0.041475 -0.311007 5 6 0 2.774408 0.281171 0.395838 6 7 0 3.863184 -0.388371 -0.326949 7 6 0 -1.854375 -0.647364 -0.022899 8 8 0 -3.061698 -0.726519 0.053666 9 8 0 -1.055335 -1.732592 0.109051 10 1 0 -2.926825 1.523455 -0.184030 11 1 0 -1.702676 2.587080 -0.463375 12 1 0 -0.910536 0.587624 -1.425312 13 1 0 0.500841 1.849097 0.393809 14 1 0 0.174892 0.464956 1.415222 15 1 0 1.536467 0.373938 -1.353279 16 1 0 1.235177 -1.035460 -0.341948 17 1 0 2.682911 -0.025899 1.454836 18 1 0 2.994727 1.356956 0.402970 19 1 0 4.750405 -0.203000 0.138832 20 1 0 3.728575 -1.398147 -0.276616 21 1 0 -1.656397 -2.487419 0.256208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1485711 0.7294290 0.6162350 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4005053282 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -457.701211677 A.U. after 10 cycles Convg = 0.6366D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000395698 RMS 0.000083701 Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 8.44D-02 DXMaxT set to 9.08D-01 Eigenvalues --- 0.00095 0.00230 0.00240 0.00300 0.00543 Eigenvalues --- 0.00804 0.03298 0.03346 0.03490 0.03613 Eigenvalues --- 0.04325 0.04487 0.04510 0.04691 0.04749 Eigenvalues --- 0.04786 0.05479 0.05616 0.07191 0.08269 Eigenvalues --- 0.08819 0.09089 0.12320 0.12751 0.12922 Eigenvalues --- 0.15948 0.16116 0.16143 0.16323 0.17195 Eigenvalues --- 0.18533 0.20367 0.21885 0.22448 0.23276 Eigenvalues --- 0.25952 0.27465 0.27920 0.28647 0.30494 Eigenvalues --- 0.33893 0.34167 0.34295 0.34415 0.34510 Eigenvalues --- 0.34601 0.34728 0.35556 0.37142 0.43791 Eigenvalues --- 0.43889 0.43952 0.44076 0.48182 0.58076 Eigenvalues --- 0.65031 1.049751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20983 -0.19999 -0.02823 0.02018 0.01709 DIIS coeff's: -0.21525 1.15245 -0.95609 Cosine: 0.726 > 0.500 Length: 1.000 GDIIS step was calculated using 8 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00452828 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76517 0.00005 -0.00032 0.00001 -0.00032 2.76485 R2 1.92402 -0.00009 0.00000 -0.00028 -0.00028 1.92374 R3 1.92222 -0.00001 -0.00001 -0.00010 -0.00011 1.92211 R4 2.91872 0.00006 0.00046 0.00039 0.00085 2.91958 R5 2.88374 -0.00004 -0.00002 0.00040 0.00038 2.88412 R6 2.09738 -0.00014 -0.00018 -0.00019 -0.00037 2.09701 R7 2.89753 -0.00000 -0.00004 0.00013 0.00009 2.89762 R8 2.07554 -0.00000 -0.00003 0.00001 -0.00002 2.07553 R9 2.07281 0.00003 0.00005 0.00003 0.00007 2.07289 R10 2.89182 0.00006 0.00006 0.00022 0.00028 2.89210 R11 2.07566 -0.00002 -0.00006 0.00002 -0.00003 2.07562 R12 2.07188 0.00006 0.00005 -0.00004 0.00001 2.07189 R13 2.77484 0.00003 -0.00001 0.00014 0.00013 2.77497 R14 2.09081 -0.00001 0.00006 -0.00007 -0.00002 2.09079 R15 2.07518 -0.00001 -0.00001 -0.00001 -0.00002 2.07516 R16 1.92574 -0.00003 0.00002 -0.00010 -0.00007 1.92567 R17 1.92743 -0.00003 0.00001 -0.00009 -0.00009 1.92734 R18 2.29098 0.00009 -0.00004 0.00005 0.00001 2.29099 R19 2.55888 -0.00040 -0.00012 -0.00033 -0.00045 2.55843 R20 1.84449 0.00020 0.00024 0.00032 0.00057 1.84505 A1 1.90625 0.00001 0.00095 -0.00044 0.00050 1.90675 A2 1.91451 0.00004 0.00058 -0.00002 0.00056 1.91506 A3 1.88318 0.00000 0.00033 0.00031 0.00062 1.88380 A4 1.91832 0.00006 -0.00024 0.00004 -0.00017 1.91815 A5 1.86700 0.00012 0.00094 -0.00090 0.00005 1.86705 A6 1.97664 -0.00001 0.00075 0.00009 0.00084 1.97748 A7 2.00789 -0.00030 -0.00148 -0.00004 -0.00152 2.00637 A8 1.87857 0.00005 0.00006 -0.00017 -0.00013 1.87844 A9 1.81598 0.00007 0.00001 0.00104 0.00101 1.81699 A10 2.01611 -0.00009 0.00008 0.00030 0.00038 2.01648 A11 1.85290 0.00002 -0.00024 -0.00008 -0.00032 1.85258 A12 1.90378 0.00000 -0.00009 -0.00040 -0.00049 1.90329 A13 1.89912 0.00007 0.00063 -0.00053 0.00010 1.89922 A14 1.93612 0.00002 -0.00030 0.00068 0.00038 1.93649 A15 1.84648 -0.00001 -0.00006 -0.00004 -0.00011 1.84638 A16 1.96376 0.00004 0.00008 0.00007 0.00016 1.96391 A17 1.92092 0.00004 -0.00000 0.00056 0.00056 1.92147 A18 1.91920 -0.00005 -0.00002 -0.00020 -0.00022 1.91898 A19 1.88916 -0.00004 0.00017 -0.00040 -0.00023 1.88894 A20 1.90580 0.00002 -0.00004 0.00015 0.00011 1.90591 A21 1.86197 -0.00001 -0.00021 -0.00020 -0.00041 1.86156 A22 1.92679 0.00006 0.00004 0.00036 0.00040 1.92719 A23 1.90334 -0.00002 0.00003 -0.00027 -0.00024 1.90309 A24 1.90879 0.00001 -0.00011 0.00056 0.00045 1.90924 A25 1.98877 -0.00004 0.00017 -0.00061 -0.00044 1.98833 A26 1.87667 -0.00002 -0.00004 0.00013 0.00009 1.87676 A27 1.85695 0.00000 -0.00010 -0.00014 -0.00024 1.85671 A28 1.91519 -0.00003 0.00022 -0.00031 -0.00009 1.91510 A29 1.90633 0.00009 0.00007 0.00074 0.00082 1.90715 A30 1.84672 -0.00003 0.00011 -0.00022 -0.00011 1.84661 A31 2.16934 0.00017 0.00090 -0.00018 0.00071 2.17004 A32 1.98452 -0.00032 -0.00125 0.00048 -0.00078 1.98374 A33 2.12842 0.00015 0.00040 -0.00025 0.00014 2.12855 A34 1.84533 -0.00004 0.00049 -0.00061 -0.00012 1.84521 D1 -2.86040 0.00013 0.00233 0.00035 0.00268 -2.85772 D2 -0.66931 -0.00013 0.00099 -0.00027 0.00071 -0.66860 D3 1.32105 0.00002 0.00191 0.00048 0.00241 1.32346 D4 1.36217 0.00009 0.00105 0.00025 0.00130 1.36347 D5 -2.72992 -0.00017 -0.00029 -0.00038 -0.00067 -2.73059 D6 -0.73956 -0.00001 0.00064 0.00038 0.00102 -0.73854 D7 -2.74941 -0.00008 -0.00023 -0.00223 -0.00246 -2.75187 D8 -0.64304 -0.00004 0.00044 -0.00277 -0.00234 -0.64537 D9 1.33942 -0.00005 0.00020 -0.00305 -0.00285 1.33656 D10 1.42557 -0.00007 -0.00029 -0.00105 -0.00133 1.42424 D11 -2.75124 -0.00003 0.00039 -0.00160 -0.00120 -2.75245 D12 -0.76879 -0.00004 0.00014 -0.00187 -0.00172 -0.77051 D13 -0.58935 -0.00002 0.00058 -0.00220 -0.00162 -0.59097 D14 1.51703 0.00002 0.00126 -0.00275 -0.00150 1.51553 D15 -2.78371 0.00001 0.00101 -0.00302 -0.00201 -2.78572 D16 0.41588 -0.00002 -0.00791 -0.00270 -0.01061 0.40527 D17 -2.77097 0.00005 -0.00760 -0.00149 -0.00909 -2.78007 D18 2.55192 -0.00005 -0.00843 -0.00335 -0.01179 2.54013 D19 -0.63493 0.00002 -0.00813 -0.00214 -0.01028 -0.64521 D20 -1.68067 -0.00010 -0.00920 -0.00290 -0.01209 -1.69276 D21 1.41567 -0.00003 -0.00889 -0.00169 -0.01058 1.40509 D22 3.08853 0.00001 -0.00065 -0.00020 -0.00085 3.08768 D23 0.98011 0.00001 -0.00093 -0.00013 -0.00106 0.97905 D24 -1.06619 0.00003 -0.00066 -0.00010 -0.00076 -1.06695 D25 1.00742 0.00000 -0.00086 0.00010 -0.00076 1.00667 D26 -1.10100 -0.00000 -0.00113 0.00017 -0.00097 -1.10196 D27 3.13589 0.00002 -0.00086 0.00019 -0.00067 3.13522 D28 -1.01695 -0.00003 -0.00097 0.00008 -0.00090 -1.01785 D29 -3.12537 -0.00004 -0.00125 0.00014 -0.00110 -3.12648 D30 1.11152 -0.00002 -0.00098 0.00017 -0.00081 1.11071 D31 -3.09507 -0.00004 -0.00039 -0.00106 -0.00145 -3.09652 D32 0.99048 -0.00002 -0.00065 -0.00034 -0.00099 0.98949 D33 -1.03360 -0.00002 -0.00048 -0.00034 -0.00082 -1.03441 D34 -0.96853 0.00001 -0.00022 -0.00058 -0.00080 -0.96933 D35 3.11703 0.00003 -0.00048 0.00014 -0.00035 3.11668 D36 1.09295 0.00003 -0.00031 0.00014 -0.00017 1.09278 D37 1.05207 -0.00001 -0.00039 -0.00096 -0.00135 1.05072 D38 -1.14556 0.00001 -0.00065 -0.00024 -0.00089 -1.14645 D39 3.11355 0.00001 -0.00048 -0.00024 -0.00072 3.11283 D40 3.11701 -0.00001 -0.00428 -0.00184 -0.00611 3.11090 D41 -1.14910 -0.00000 -0.00396 -0.00186 -0.00583 -1.15493 D42 -1.01751 -0.00001 -0.00409 -0.00236 -0.00645 -1.02396 D43 0.99956 -0.00001 -0.00378 -0.00238 -0.00616 0.99340 D44 1.03595 -0.00004 -0.00415 -0.00280 -0.00694 1.02900 D45 3.05302 -0.00004 -0.00383 -0.00282 -0.00666 3.04636 D46 -3.09143 -0.00013 -0.00087 -0.00256 -0.00344 -3.09487 D47 0.00610 -0.00007 -0.00059 -0.00138 -0.00195 0.00414 Item Value Threshold Converged? Maximum Force 0.000396 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.015856 0.010000 NO RMS Displacement 0.004528 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463097 0.000000 3 C 2.463038 1.544973 0.000000 4 C 3.826217 2.603950 1.533354 0.000000 5 C 4.973453 3.954412 2.547803 1.530433 0.000000 6 N 6.220714 5.064906 3.835644 2.463083 1.468450 7 C 2.402865 1.526209 2.589602 3.375174 4.738698 8 O 2.709244 2.426164 3.669717 4.578670 5.929911 9 O 3.602154 2.412610 2.851343 3.085785 4.336149 10 H 1.018000 2.039367 3.334445 4.612655 5.864343 11 H 1.017139 2.044447 2.809651 4.048449 5.110861 12 H 2.157903 1.109692 2.157935 2.657887 4.122740 13 H 2.490345 2.130011 1.098322 2.154973 2.761842 14 H 2.840887 2.167143 1.096925 2.181138 2.799333 15 H 4.018654 2.835927 2.171349 1.098373 2.144827 16 H 4.261695 2.870681 2.168053 1.096399 2.155921 17 H 5.167576 4.232362 2.759943 2.161270 1.106401 18 H 4.987963 4.217961 2.782441 2.159651 1.098127 19 H 6.993812 5.925389 4.586573 3.351554 2.050593 20 H 6.518248 5.241464 4.133247 2.709135 2.045769 21 H 4.255692 3.230978 3.792490 4.033392 5.224886 6 7 8 9 10 6 N 0.000000 7 C 5.730308 0.000000 8 O 6.942220 1.212339 0.000000 9 O 5.114021 1.353864 2.245035 0.000000 10 H 7.057043 2.426821 2.266545 3.767211 0.000000 11 H 6.316341 3.268217 3.619110 4.405329 1.645770 12 H 4.996715 2.094340 2.928351 2.780508 2.547532 13 H 4.103396 3.456981 4.407008 3.916751 3.491789 14 H 4.168081 2.723562 3.701165 2.843400 3.644443 15 H 2.655581 3.781612 4.934411 3.638559 4.757473 16 H 2.706626 3.128498 4.324783 2.431435 4.888739 17 H 2.167512 4.811392 5.949717 4.327807 6.045147 18 H 2.081749 5.264221 6.412765 5.102885 5.954491 19 H 1.019018 6.621482 7.828915 6.003761 7.876202 20 H 1.019905 5.640933 6.833091 4.810493 7.273506 21 H 5.929672 1.871532 2.261857 0.976361 4.230612 11 12 13 14 15 11 H 0.000000 12 H 2.356668 0.000000 13 H 2.478155 2.624628 0.000000 14 H 3.398742 3.043449 1.750773 0.000000 15 H 4.026940 2.458461 2.511120 3.087086 0.000000 16 H 4.667807 2.902636 3.066116 2.542155 1.760396 17 H 5.453791 4.646689 3.065364 2.556389 3.059200 18 H 4.935281 4.380685 2.542968 3.128043 2.485649 19 H 7.057686 5.926788 4.725207 4.798554 3.589129 20 H 6.745575 5.182395 4.629904 4.356009 3.022816 21 H 5.125845 3.581458 4.845606 3.664848 4.573845 16 17 18 19 20 16 H 0.000000 17 H 2.519012 0.000000 18 H 3.062178 1.765027 0.000000 19 H 3.645804 2.458952 2.360913 0.000000 20 H 2.524557 2.442544 2.931263 1.626246 0.000000 21 H 3.285766 5.131650 6.035318 6.801876 5.518007 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.965711 1.750964 0.051871 2 6 0 -1.096128 0.639630 -0.334669 3 6 0 0.274283 0.775987 0.365563 4 6 0 1.438001 0.041165 -0.310434 5 6 0 2.773856 0.283534 0.395946 6 7 0 3.863107 -0.389509 -0.323005 7 6 0 -1.853471 -0.648124 -0.022522 8 8 0 -3.059941 -0.727433 0.066391 9 8 0 -1.053141 -1.733364 0.098621 10 1 0 -2.928892 1.521364 -0.184541 11 1 0 -1.706417 2.586354 -0.467226 12 1 0 -0.911250 0.586518 -1.427562 13 1 0 0.499697 1.850673 0.388976 14 1 0 0.172788 0.469394 1.413868 15 1 0 1.536525 0.369729 -1.353872 16 1 0 1.234841 -1.035896 -0.337901 17 1 0 2.681686 -0.019246 1.456112 18 1 0 2.994703 1.359219 0.399147 19 1 0 4.750669 -0.197369 0.139288 20 1 0 3.732020 -1.399226 -0.263910 21 1 0 -1.652737 -2.488475 0.252156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1476921 0.7296863 0.6162943 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4085410508 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -457.701215642 A.U. after 9 cycles Convg = 0.4646D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000181340 RMS 0.000042899 Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.22D-02 DXMaxT set to 9.08D-01 Eigenvalues --- 0.00097 0.00230 0.00246 0.00299 0.00467 Eigenvalues --- 0.00802 0.03251 0.03320 0.03489 0.03632 Eigenvalues --- 0.04326 0.04505 0.04531 0.04660 0.04737 Eigenvalues --- 0.04789 0.05493 0.05573 0.07152 0.08270 Eigenvalues --- 0.08809 0.09084 0.12368 0.12747 0.12958 Eigenvalues --- 0.15959 0.16099 0.16299 0.16497 0.17506 Eigenvalues --- 0.18634 0.19956 0.21861 0.22452 0.23268 Eigenvalues --- 0.26727 0.27732 0.28005 0.28818 0.29867 Eigenvalues --- 0.33823 0.34130 0.34314 0.34413 0.34552 Eigenvalues --- 0.34599 0.34733 0.35525 0.36642 0.43797 Eigenvalues --- 0.43884 0.43980 0.44076 0.48648 0.52126 Eigenvalues --- 0.64933 1.046481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.214 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14833 -0.04382 -0.06531 -0.00590 0.00338 DIIS coeff's: -0.01594 -0.07318 0.23636 -0.25523 0.07131 Cosine: 0.776 > 0.500 Length: 0.841 GDIIS step was calculated using 10 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00289558 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76485 0.00004 -0.00022 0.00018 -0.00004 2.76481 R2 1.92374 -0.00000 -0.00004 -0.00003 -0.00007 1.92367 R3 1.92211 0.00001 -0.00002 0.00000 -0.00002 1.92209 R4 2.91958 -0.00004 0.00034 -0.00011 0.00024 2.91981 R5 2.88412 -0.00009 0.00016 -0.00017 -0.00001 2.88411 R6 2.09701 -0.00006 -0.00031 -0.00005 -0.00036 2.09666 R7 2.89762 -0.00006 -0.00005 -0.00010 -0.00015 2.89747 R8 2.07553 0.00001 -0.00001 0.00004 0.00003 2.07556 R9 2.07289 0.00001 0.00001 0.00003 0.00004 2.07293 R10 2.89210 -0.00002 0.00007 -0.00008 -0.00001 2.89209 R11 2.07562 -0.00000 -0.00004 0.00002 -0.00001 2.07561 R12 2.07189 0.00002 0.00006 -0.00010 -0.00004 2.07185 R13 2.77497 -0.00005 -0.00007 -0.00008 -0.00015 2.77482 R14 2.09079 0.00000 0.00003 -0.00001 0.00002 2.09081 R15 2.07516 -0.00002 -0.00000 -0.00004 -0.00004 2.07511 R16 1.92567 -0.00000 -0.00001 -0.00002 -0.00003 1.92564 R17 1.92734 -0.00001 -0.00001 -0.00004 -0.00005 1.92729 R18 2.29099 0.00006 -0.00005 0.00009 0.00004 2.29102 R19 2.55843 -0.00018 -0.00005 -0.00021 -0.00026 2.55817 R20 1.84505 -0.00006 0.00015 -0.00022 -0.00007 1.84498 A1 1.90675 0.00004 0.00065 -0.00004 0.00061 1.90736 A2 1.91506 -0.00000 0.00035 -0.00004 0.00031 1.91537 A3 1.88380 0.00000 0.00016 0.00021 0.00037 1.88417 A4 1.91815 -0.00002 -0.00021 -0.00041 -0.00061 1.91754 A5 1.86705 0.00010 0.00022 -0.00019 0.00003 1.86707 A6 1.97748 -0.00000 0.00048 0.00001 0.00049 1.97797 A7 2.00637 -0.00016 -0.00116 -0.00004 -0.00119 2.00518 A8 1.87844 0.00005 0.00019 -0.00001 0.00019 1.87863 A9 1.81699 0.00003 0.00052 0.00068 0.00119 1.81819 A10 2.01648 -0.00004 -0.00005 0.00027 0.00022 2.01671 A11 1.85258 -0.00000 -0.00007 -0.00021 -0.00028 1.85229 A12 1.90329 0.00001 -0.00019 -0.00008 -0.00028 1.90302 A13 1.89922 0.00004 0.00039 -0.00029 0.00010 1.89932 A14 1.93649 -0.00000 -0.00013 0.00027 0.00015 1.93664 A15 1.84638 -0.00000 0.00007 -0.00000 0.00006 1.84644 A16 1.96391 -0.00002 0.00008 -0.00019 -0.00011 1.96381 A17 1.92147 -0.00000 0.00011 -0.00006 0.00005 1.92152 A18 1.91898 0.00001 -0.00011 0.00019 0.00009 1.91906 A19 1.88894 0.00001 0.00010 -0.00006 0.00004 1.88898 A20 1.90591 0.00000 -0.00007 0.00005 -0.00002 1.90589 A21 1.86156 -0.00000 -0.00012 0.00008 -0.00005 1.86151 A22 1.92719 -0.00002 0.00004 -0.00010 -0.00006 1.92713 A23 1.90309 0.00001 -0.00003 0.00012 0.00009 1.90318 A24 1.90924 0.00001 -0.00007 0.00012 0.00005 1.90929 A25 1.98833 0.00001 0.00007 0.00000 0.00008 1.98840 A26 1.87676 -0.00001 0.00003 -0.00024 -0.00021 1.87655 A27 1.85671 0.00000 -0.00005 0.00011 0.00006 1.85677 A28 1.91510 -0.00003 0.00015 -0.00032 -0.00017 1.91493 A29 1.90715 -0.00001 0.00007 -0.00009 -0.00002 1.90714 A30 1.84661 0.00002 0.00007 0.00004 0.00011 1.84672 A31 2.17004 0.00008 0.00046 -0.00010 0.00036 2.17040 A32 1.98374 -0.00016 -0.00079 0.00030 -0.00049 1.98325 A33 2.12855 0.00008 0.00037 -0.00021 0.00016 2.12871 A34 1.84521 -0.00001 0.00036 -0.00020 0.00016 1.84537 D1 -2.85772 0.00007 0.00085 0.00021 0.00106 -2.85667 D2 -0.66860 -0.00007 -0.00057 -0.00022 -0.00079 -0.66939 D3 1.32346 0.00003 0.00043 0.00050 0.00093 1.32439 D4 1.36347 0.00005 0.00007 -0.00000 0.00006 1.36353 D5 -2.73059 -0.00009 -0.00135 -0.00043 -0.00178 -2.73237 D6 -0.73854 0.00000 -0.00035 0.00029 -0.00006 -0.73860 D7 -2.75187 -0.00004 -0.00324 -0.00100 -0.00424 -2.75611 D8 -0.64537 -0.00002 -0.00283 -0.00136 -0.00418 -0.64956 D9 1.33656 -0.00002 -0.00288 -0.00151 -0.00438 1.33218 D10 1.42424 -0.00005 -0.00256 -0.00042 -0.00298 1.42126 D11 -2.75245 -0.00002 -0.00215 -0.00078 -0.00292 -2.75537 D12 -0.77051 -0.00002 -0.00220 -0.00093 -0.00312 -0.77364 D13 -0.59097 -0.00003 -0.00266 -0.00124 -0.00390 -0.59487 D14 1.51553 0.00000 -0.00224 -0.00160 -0.00385 1.51168 D15 -2.78572 -0.00000 -0.00229 -0.00175 -0.00405 -2.78977 D16 0.40527 0.00003 -0.00111 -0.00035 -0.00146 0.40381 D17 -2.78007 0.00003 -0.00022 -0.00063 -0.00084 -2.78091 D18 2.54013 -0.00003 -0.00197 -0.00104 -0.00301 2.53712 D19 -0.64521 -0.00003 -0.00108 -0.00132 -0.00239 -0.64761 D20 -1.69276 -0.00003 -0.00201 -0.00062 -0.00263 -1.69539 D21 1.40509 -0.00003 -0.00112 -0.00090 -0.00201 1.40307 D22 3.08768 0.00001 -0.00007 -0.00178 -0.00185 3.08583 D23 0.97905 0.00000 -0.00033 -0.00154 -0.00187 0.97719 D24 -1.06695 0.00000 -0.00018 -0.00171 -0.00189 -1.06884 D25 1.00667 0.00001 -0.00024 -0.00147 -0.00171 1.00496 D26 -1.10196 -0.00000 -0.00050 -0.00122 -0.00172 -1.10368 D27 3.13522 0.00000 -0.00035 -0.00139 -0.00174 3.13348 D28 -1.01785 -0.00001 -0.00048 -0.00145 -0.00192 -1.01977 D29 -3.12648 -0.00002 -0.00073 -0.00120 -0.00194 -3.12841 D30 1.11071 -0.00001 -0.00059 -0.00137 -0.00196 1.10875 D31 -3.09652 0.00001 -0.00016 0.00060 0.00044 -3.09609 D32 0.98949 0.00000 -0.00025 0.00057 0.00032 0.98981 D33 -1.03441 -0.00001 -0.00014 0.00031 0.00017 -1.03424 D34 -0.96933 0.00001 0.00010 0.00035 0.00046 -0.96888 D35 3.11668 -0.00000 0.00001 0.00033 0.00034 3.11702 D36 1.09278 -0.00001 0.00012 0.00007 0.00019 1.09297 D37 1.05072 0.00001 -0.00003 0.00044 0.00041 1.05113 D38 -1.14645 0.00000 -0.00012 0.00042 0.00030 -1.14615 D39 3.11283 -0.00001 -0.00001 0.00016 0.00015 3.11298 D40 3.11090 -0.00000 -0.00079 0.00008 -0.00071 3.11019 D41 -1.15493 -0.00001 -0.00058 -0.00011 -0.00069 -1.15561 D42 -1.02396 0.00000 -0.00075 0.00016 -0.00059 -1.02455 D43 0.99340 -0.00000 -0.00054 -0.00002 -0.00056 0.99284 D44 1.02900 0.00000 -0.00075 0.00014 -0.00061 1.02839 D45 3.04636 -0.00000 -0.00054 -0.00005 -0.00058 3.04577 D46 -3.09487 -0.00005 -0.00220 -0.00061 -0.00280 -3.09768 D47 0.00414 -0.00005 -0.00132 -0.00088 -0.00220 0.00194 Item Value Threshold Converged? Maximum Force 0.000181 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.009217 0.010000 YES RMS Displacement 0.002896 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4631 -DE/DX = 0.0 ! ! R2 R(1,10) 1.018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0171 -DE/DX = 0.0 ! ! R4 R(2,3) 1.545 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5262 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.1097 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5334 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0983 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0969 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5304 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4685 -DE/DX = 0.0 ! ! R14 R(5,17) 1.1064 -DE/DX = 0.0 ! ! R15 R(5,18) 1.0981 -DE/DX = 0.0 ! ! R16 R(6,19) 1.019 -DE/DX = 0.0 ! ! R17 R(6,20) 1.0199 -DE/DX = 0.0 ! ! R18 R(7,8) 1.2123 -DE/DX = 0.0001 ! ! R19 R(7,9) 1.3539 -DE/DX = -0.0002 ! ! R20 R(9,21) 0.9764 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 109.2487 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.725 -DE/DX = 0.0 ! ! A3 A(10,1,11) 107.9338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.9019 -DE/DX = 0.0 ! ! A5 A(1,2,7) 106.974 -DE/DX = 0.0001 ! ! A6 A(1,2,12) 113.3014 -DE/DX = 0.0 ! ! A7 A(3,2,7) 114.9565 -DE/DX = -0.0002 ! ! A8 A(3,2,12) 107.6268 -DE/DX = 0.0 ! ! A9 A(7,2,12) 104.106 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.536 -DE/DX = 0.0 ! ! A11 A(2,3,13) 106.1449 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.0506 -DE/DX = 0.0 ! ! A13 A(4,3,13) 108.8172 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9528 -DE/DX = 0.0 ! ! A15 A(13,3,14) 105.7895 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.524 -DE/DX = 0.0 ! ! A17 A(3,4,15) 110.0924 -DE/DX = 0.0 ! ! A18 A(3,4,16) 109.9493 -DE/DX = 0.0 ! ! A19 A(5,4,15) 108.2282 -DE/DX = 0.0 ! ! A20 A(5,4,16) 109.2005 -DE/DX = 0.0 ! ! A21 A(15,4,16) 106.6595 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.42 -DE/DX = 0.0 ! ! A23 A(4,5,17) 109.0392 -DE/DX = 0.0 ! ! A24 A(4,5,18) 109.3913 -DE/DX = 0.0 ! ! A25 A(6,5,17) 113.9227 -DE/DX = 0.0 ! ! A26 A(6,5,18) 107.5307 -DE/DX = 0.0 ! ! A27 A(17,5,18) 106.3814 -DE/DX = 0.0 ! ! A28 A(5,6,19) 109.7273 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.2718 -DE/DX = 0.0 ! ! A30 A(19,6,20) 105.8031 -DE/DX = 0.0 ! ! A31 A(2,7,8) 124.3342 -DE/DX = 0.0001 ! ! A32 A(2,7,9) 113.6599 -DE/DX = -0.0002 ! ! A33 A(8,7,9) 121.957 -DE/DX = 0.0001 ! ! A34 A(7,9,21) 105.7227 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -163.7354 -DE/DX = 0.0001 ! ! D2 D(10,1,2,7) -38.3079 -DE/DX = -0.0001 ! ! D3 D(10,1,2,12) 75.8286 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 78.1211 -DE/DX = 0.0001 ! ! D5 D(11,1,2,7) -156.4514 -DE/DX = -0.0001 ! ! D6 D(11,1,2,12) -42.315 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -157.6707 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -36.9771 -DE/DX = 0.0 ! ! D9 D(1,2,3,14) 76.5794 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 81.6029 -DE/DX = 0.0 ! ! D11 D(7,2,3,13) -157.7036 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -44.1471 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) -33.8602 -DE/DX = 0.0 ! ! D14 D(12,2,3,13) 86.8334 -DE/DX = 0.0 ! ! D15 D(12,2,3,14) -159.6101 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 23.2204 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -159.2861 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) 145.5387 -DE/DX = 0.0 ! ! D19 D(3,2,7,9) -36.9678 -DE/DX = 0.0 ! ! D20 D(12,2,7,8) -96.988 -DE/DX = 0.0 ! ! D21 D(12,2,7,9) 80.5055 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 176.9112 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 56.0956 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -61.1316 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 57.6777 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -63.1379 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.6349 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -58.3183 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.1339 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 63.6389 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -177.4177 -DE/DX = 0.0 ! ! D32 D(3,4,5,17) 56.6937 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) -59.2675 -DE/DX = 0.0 ! ! D34 D(15,4,5,6) -55.5388 -DE/DX = 0.0 ! ! D35 D(15,4,5,17) 178.5727 -DE/DX = 0.0 ! ! D36 D(15,4,5,18) 62.6115 -DE/DX = 0.0 ! ! D37 D(16,4,5,6) 60.2017 -DE/DX = 0.0 ! ! D38 D(16,4,5,17) -65.6868 -DE/DX = 0.0 ! ! D39 D(16,4,5,18) 178.352 -DE/DX = 0.0 ! ! D40 D(4,5,6,19) 178.2415 -DE/DX = 0.0 ! ! D41 D(4,5,6,20) -66.1725 -DE/DX = 0.0 ! ! D42 D(17,5,6,19) -58.6684 -DE/DX = 0.0 ! ! D43 D(17,5,6,20) 56.9176 -DE/DX = 0.0 ! ! D44 D(18,5,6,19) 58.9574 -DE/DX = 0.0 ! ! D45 D(18,5,6,20) 174.5434 -DE/DX = 0.0 ! ! D46 D(2,7,9,21) -177.3232 -DE/DX = 0.0 ! ! D47 D(8,7,9,21) 0.2374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463097 0.000000 3 C 2.463038 1.544973 0.000000 4 C 3.826217 2.603950 1.533354 0.000000 5 C 4.973453 3.954412 2.547803 1.530433 0.000000 6 N 6.220714 5.064906 3.835644 2.463083 1.468450 7 C 2.402865 1.526209 2.589602 3.375174 4.738698 8 O 2.709244 2.426164 3.669717 4.578670 5.929911 9 O 3.602154 2.412610 2.851343 3.085785 4.336149 10 H 1.018000 2.039367 3.334445 4.612655 5.864343 11 H 1.017139 2.044447 2.809651 4.048449 5.110861 12 H 2.157903 1.109692 2.157935 2.657887 4.122740 13 H 2.490345 2.130011 1.098322 2.154973 2.761842 14 H 2.840887 2.167143 1.096925 2.181138 2.799333 15 H 4.018654 2.835927 2.171349 1.098373 2.144827 16 H 4.261695 2.870681 2.168053 1.096399 2.155921 17 H 5.167576 4.232362 2.759943 2.161270 1.106401 18 H 4.987963 4.217961 2.782441 2.159651 1.098127 19 H 6.993812 5.925389 4.586573 3.351554 2.050593 20 H 6.518248 5.241464 4.133247 2.709135 2.045769 21 H 4.255692 3.230978 3.792490 4.033392 5.224886 6 7 8 9 10 6 N 0.000000 7 C 5.730308 0.000000 8 O 6.942220 1.212339 0.000000 9 O 5.114021 1.353864 2.245035 0.000000 10 H 7.057043 2.426821 2.266545 3.767211 0.000000 11 H 6.316341 3.268217 3.619110 4.405329 1.645770 12 H 4.996715 2.094340 2.928351 2.780508 2.547532 13 H 4.103396 3.456981 4.407008 3.916751 3.491789 14 H 4.168081 2.723562 3.701165 2.843400 3.644443 15 H 2.655581 3.781612 4.934411 3.638559 4.757473 16 H 2.706626 3.128498 4.324783 2.431435 4.888739 17 H 2.167512 4.811392 5.949717 4.327807 6.045147 18 H 2.081749 5.264221 6.412765 5.102885 5.954491 19 H 1.019018 6.621482 7.828915 6.003761 7.876202 20 H 1.019905 5.640933 6.833091 4.810493 7.273506 21 H 5.929672 1.871532 2.261857 0.976361 4.230612 11 12 13 14 15 11 H 0.000000 12 H 2.356668 0.000000 13 H 2.478155 2.624628 0.000000 14 H 3.398742 3.043449 1.750773 0.000000 15 H 4.026940 2.458461 2.511120 3.087086 0.000000 16 H 4.667807 2.902636 3.066116 2.542155 1.760396 17 H 5.453791 4.646689 3.065364 2.556389 3.059200 18 H 4.935281 4.380685 2.542968 3.128043 2.485649 19 H 7.057686 5.926788 4.725207 4.798554 3.589129 20 H 6.745575 5.182395 4.629904 4.356009 3.022816 21 H 5.125845 3.581458 4.845606 3.664848 4.573845 16 17 18 19 20 16 H 0.000000 17 H 2.519012 0.000000 18 H 3.062178 1.765027 0.000000 19 H 3.645804 2.458952 2.360913 0.000000 20 H 2.524557 2.442544 2.931263 1.626246 0.000000 21 H 3.285766 5.131650 6.035318 6.801876 5.518007 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.965711 1.750964 0.051871 2 6 0 -1.096128 0.639630 -0.334669 3 6 0 0.274283 0.775987 0.365563 4 6 0 1.438001 0.041165 -0.310434 5 6 0 2.773856 0.283534 0.395946 6 7 0 3.863107 -0.389509 -0.323005 7 6 0 -1.853471 -0.648124 -0.022522 8 8 0 -3.059941 -0.727433 0.066391 9 8 0 -1.053141 -1.733364 0.098621 10 1 0 -2.928892 1.521364 -0.184541 11 1 0 -1.706417 2.586354 -0.467226 12 1 0 -0.911250 0.586518 -1.427562 13 1 0 0.499697 1.850673 0.388976 14 1 0 0.172788 0.469394 1.413868 15 1 0 1.536525 0.369729 -1.353872 16 1 0 1.234841 -1.035896 -0.337901 17 1 0 2.681686 -0.019246 1.456112 18 1 0 2.994703 1.359219 0.399147 19 1 0 4.750669 -0.197369 0.139288 20 1 0 3.732020 -1.399226 -0.263910 21 1 0 -1.652737 -2.488475 0.252156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1476921 0.7296863 0.6162943 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20422 -19.14531 -14.31238 -14.30859 -10.32431 Alpha occ. eigenvalues -- -10.23230 -10.20337 -10.18478 -10.17489 -1.11254 Alpha occ. eigenvalues -- -1.02083 -0.88929 -0.87456 -0.77722 -0.71381 Alpha occ. eigenvalues -- -0.65107 -0.59473 -0.58021 -0.51930 -0.49146 Alpha occ. eigenvalues -- -0.48658 -0.47232 -0.45335 -0.43859 -0.43199 Alpha occ. eigenvalues -- -0.42580 -0.39933 -0.38524 -0.37059 -0.34351 Alpha occ. eigenvalues -- -0.33567 -0.32623 -0.32252 -0.28150 -0.23666 Alpha occ. eigenvalues -- -0.23066 Alpha virt. eigenvalues -- 0.00423 0.06825 0.08374 0.09309 0.11683 Alpha virt. eigenvalues -- 0.12787 0.13488 0.15923 0.16197 0.17804 Alpha virt. eigenvalues -- 0.17974 0.18732 0.20467 0.21836 0.23986 Alpha virt. eigenvalues -- 0.24476 0.26649 0.27515 0.30939 0.33475 Alpha virt. eigenvalues -- 0.37537 0.51567 0.53103 0.53477 0.53731 Alpha virt. eigenvalues -- 0.57450 0.59057 0.61840 0.64389 0.66002 Alpha virt. eigenvalues -- 0.67606 0.68904 0.69874 0.72095 0.73792 Alpha virt. eigenvalues -- 0.74818 0.75908 0.79037 0.79792 0.81837 Alpha virt. eigenvalues -- 0.82561 0.84308 0.86243 0.87703 0.89114 Alpha virt. eigenvalues -- 0.90569 0.90740 0.92793 0.93362 0.93584 Alpha virt. eigenvalues -- 0.94488 0.95288 0.96137 0.97705 0.99554 Alpha virt. eigenvalues -- 1.03362 1.04901 1.07610 1.12231 1.14619 Alpha virt. eigenvalues -- 1.19194 1.27202 1.29174 1.34642 1.38541 Alpha virt. eigenvalues -- 1.41394 1.44369 1.47539 1.49613 1.53292 Alpha virt. eigenvalues -- 1.59601 1.64542 1.66452 1.69284 1.73389 Alpha virt. eigenvalues -- 1.76838 1.79201 1.82234 1.84089 1.85577 Alpha virt. eigenvalues -- 1.87529 1.88572 1.91675 1.92484 1.96160 Alpha virt. eigenvalues -- 1.98443 1.98767 2.00494 2.04297 2.06116 Alpha virt. eigenvalues -- 2.10266 2.14624 2.16863 2.21698 2.25151 Alpha virt. eigenvalues -- 2.30208 2.34854 2.36622 2.39039 2.40100 Alpha virt. eigenvalues -- 2.44483 2.48154 2.50077 2.52140 2.60783 Alpha virt. eigenvalues -- 2.61569 2.65646 2.68958 2.70984 2.79330 Alpha virt. eigenvalues -- 2.83438 2.89493 2.98367 3.10855 3.77410 Alpha virt. eigenvalues -- 3.79640 3.87477 4.11554 4.21033 4.27752 Alpha virt. eigenvalues -- 4.37577 4.52688 4.61105 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.728783 2 C -0.056018 3 C -0.246916 4 C -0.266832 5 C -0.134188 6 N -0.716703 7 C 0.591684 8 O -0.468837 9 O -0.562978 10 H 0.320227 11 H 0.297399 12 H 0.147701 13 H 0.138692 14 H 0.147932 15 H 0.141560 16 H 0.151144 17 H 0.112396 18 H 0.135919 19 H 0.294543 20 H 0.290957 21 H 0.411105 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.111158 2 C 0.091683 3 C 0.039707 4 C 0.025872 5 C 0.114127 6 N -0.131203 7 C 0.591684 8 O -0.468837 9 O -0.151874 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1802.9168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3233 Y= -0.8597 Z= -0.1194 Tot= 1.5826 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H12N2O2\MILO\27-Sep-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_ornithine_3377\\0,1\N,1.461958032 8,-2.037256088,-0.8030278836\C,1.0254767371,-0.6872579823,-0.445756962 5\C,-0.5170025444,-0.6345536417,-0.3755968277\C,-1.1391653694,0.756803 9001,-0.5435636784\C,-2.6691314451,0.7194067461,-0.5381758952\N,-3.215 2827908,2.0638525868,-0.7629644637\C,1.7420876868,-0.3154455198,0.8494 416014\O,2.7805626269,-0.8162101332,1.224367493\O,1.1373544543,0.68097 08643,1.5382092293\H,2.4516845523,-2.1381030102,-0.5871695198\H,1.3429 382893,-2.1832640448,-1.8025714518\H,1.3555884448,0.0866797066,-1.1692 648242\H,-0.8818032331,-1.2853977997,-1.181594766\H,-0.8490855407,-1.1 024790197,0.5592888064\H,-0.8097914199,1.2056216691,-1.4904001917\H,-0 .7918927108,1.4209533852,0.2566844721\H,-3.0152811865,0.245587852,0.39 97997313\H,-3.021052871,0.0782140024,-1.3572640793\H,-4.2331765474,2.0 22124761,-0.7864089744\H,-2.9799296176,2.6598008752,0.030546908\H,1.70 81481072,0.8522792681,2.3115971169\\Version=IA64L-G03RevC.02\State=1-A \HF=-457.7012156\RMSD=4.646e-09\RMSF=5.294e-05\Dipole=-0.3905564,0.474 3867,0.1004484\PG=C01 [X(C5H12N2O2)]\\@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 9 minutes 38.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 05:08:22 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14765.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 17146. 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 27-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 ------------------------------------------------- ---------------- L_ornithine_3377 ---------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.4619580328,-2.037256088,-0.8030278836 C,0,1.0254767371,-0.6872579823,-0.4457569625 C,0,-0.5170025444,-0.6345536417,-0.3755968277 C,0,-1.1391653694,0.7568039001,-0.5435636784 C,0,-2.6691314451,0.7194067461,-0.5381758952 N,0,-3.2152827908,2.0638525868,-0.7629644637 C,0,1.7420876868,-0.3154455198,0.8494416014 O,0,2.7805626269,-0.8162101332,1.224367493 O,0,1.1373544543,0.6809708643,1.5382092293 H,0,2.4516845523,-2.1381030102,-0.5871695198 H,0,1.3429382893,-2.1832640448,-1.8025714518 H,0,1.3555884448,0.0866797066,-1.1692648242 H,0,-0.8818032331,-1.2853977997,-1.181594766 H,0,-0.8490855407,-1.1024790197,0.5592888064 H,0,-0.8097914199,1.2056216691,-1.4904001917 H,0,-0.7918927108,1.4209533852,0.2566844721 H,0,-3.0152811865,0.245587852,0.3997997313 H,0,-3.021052871,0.0782140024,-1.3572640793 H,0,-4.2331765474,2.022124761,-0.7864089744 H,0,-2.9799296176,2.6598008752,0.030546908 H,0,1.7081481072,0.8522792681,2.3115971169 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463097 0.000000 3 C 2.463038 1.544973 0.000000 4 C 3.826217 2.603950 1.533354 0.000000 5 C 4.973453 3.954412 2.547803 1.530433 0.000000 6 N 6.220714 5.064906 3.835644 2.463083 1.468450 7 C 2.402865 1.526209 2.589602 3.375174 4.738698 8 O 2.709244 2.426164 3.669717 4.578670 5.929911 9 O 3.602154 2.412610 2.851343 3.085785 4.336149 10 H 1.018000 2.039367 3.334445 4.612655 5.864343 11 H 1.017139 2.044447 2.809651 4.048449 5.110861 12 H 2.157903 1.109692 2.157935 2.657887 4.122740 13 H 2.490345 2.130011 1.098322 2.154973 2.761842 14 H 2.840887 2.167143 1.096925 2.181138 2.799333 15 H 4.018654 2.835927 2.171349 1.098373 2.144827 16 H 4.261695 2.870681 2.168053 1.096399 2.155921 17 H 5.167576 4.232362 2.759943 2.161270 1.106401 18 H 4.987963 4.217961 2.782441 2.159651 1.098127 19 H 6.993812 5.925389 4.586573 3.351554 2.050593 20 H 6.518248 5.241464 4.133247 2.709135 2.045769 21 H 4.255692 3.230978 3.792490 4.033392 5.224886 6 7 8 9 10 6 N 0.000000 7 C 5.730308 0.000000 8 O 6.942220 1.212339 0.000000 9 O 5.114021 1.353864 2.245035 0.000000 10 H 7.057043 2.426821 2.266545 3.767211 0.000000 11 H 6.316341 3.268217 3.619110 4.405329 1.645770 12 H 4.996715 2.094340 2.928351 2.780508 2.547532 13 H 4.103396 3.456981 4.407008 3.916751 3.491789 14 H 4.168081 2.723562 3.701165 2.843400 3.644443 15 H 2.655581 3.781612 4.934411 3.638559 4.757473 16 H 2.706626 3.128498 4.324783 2.431435 4.888739 17 H 2.167512 4.811392 5.949717 4.327807 6.045147 18 H 2.081749 5.264221 6.412765 5.102885 5.954491 19 H 1.019018 6.621482 7.828915 6.003761 7.876202 20 H 1.019905 5.640933 6.833091 4.810493 7.273506 21 H 5.929672 1.871532 2.261857 0.976361 4.230612 11 12 13 14 15 11 H 0.000000 12 H 2.356668 0.000000 13 H 2.478155 2.624628 0.000000 14 H 3.398742 3.043449 1.750773 0.000000 15 H 4.026940 2.458461 2.511120 3.087086 0.000000 16 H 4.667807 2.902636 3.066116 2.542155 1.760396 17 H 5.453791 4.646689 3.065364 2.556389 3.059200 18 H 4.935281 4.380685 2.542968 3.128043 2.485649 19 H 7.057686 5.926788 4.725207 4.798554 3.589129 20 H 6.745575 5.182395 4.629904 4.356009 3.022816 21 H 5.125845 3.581458 4.845606 3.664848 4.573845 16 17 18 19 20 16 H 0.000000 17 H 2.519012 0.000000 18 H 3.062178 1.765027 0.000000 19 H 3.645804 2.458952 2.360913 0.000000 20 H 2.524557 2.442544 2.931263 1.626246 0.000000 21 H 3.285766 5.131650 6.035318 6.801876 5.518007 21 21 H 0.000000 Framework group C1[X(C5H12N2O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.965711 1.750964 0.051871 2 6 0 -1.096128 0.639630 -0.334669 3 6 0 0.274283 0.775987 0.365563 4 6 0 1.438001 0.041165 -0.310434 5 6 0 2.773856 0.283534 0.395946 6 7 0 3.863107 -0.389509 -0.323005 7 6 0 -1.853471 -0.648124 -0.022522 8 8 0 -3.059941 -0.727433 0.066391 9 8 0 -1.053141 -1.733364 0.098621 10 1 0 -2.928892 1.521364 -0.184541 11 1 0 -1.706417 2.586354 -0.467226 12 1 0 -0.911250 0.586518 -1.427562 13 1 0 0.499697 1.850673 0.388976 14 1 0 0.172788 0.469394 1.413868 15 1 0 1.536525 0.369729 -1.353872 16 1 0 1.234841 -1.035896 -0.337901 17 1 0 2.681686 -0.019246 1.456112 18 1 0 2.994703 1.359219 0.399147 19 1 0 4.750669 -0.197369 0.139288 20 1 0 3.732020 -1.399226 -0.263910 21 1 0 -1.652737 -2.488475 0.252156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1476921 0.7296863 0.6162943 141 basis functions, 207 primitive gaussians, 141 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4085410508 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -454.733535599 A.U. after 12 cycles Convg = 0.2588D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 141 NOA= 36 NOB= 36 NVA= 105 NVB= 105 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 = 242.7107 Anisotropy = 39.1500 XX= 262.9841 YX= 17.0027 ZX= -3.6385 XY= -5.4936 YY= 262.9477 ZY= -0.0149 XZ= -9.2698 YZ= 19.2973 ZZ= 202.2002 Eigenvalues: 199.8674 259.4540 268.8107 2 C Isotropic = 154.2693 Anisotropy = 19.7938 XX= 154.8583 YX= -9.7249 ZX= 5.2298 XY= -9.7053 YY= 159.9285 ZY= 6.5067 XZ= 5.9870 YZ= 3.9811 ZZ= 148.0213 Eigenvalues: 140.0266 155.3162 167.4652 3 C Isotropic = 173.9070 Anisotropy = 34.5508 XX= 193.7922 YX= -8.2007 ZX= 7.8253 XY= -9.2502 YY= 170.3265 ZY= 11.8029 XZ= 5.7664 YZ= 10.3601 ZZ= 157.6023 Eigenvalues: 148.8166 175.9635 196.9409 4 C Isotropic = 176.4711 Anisotropy = 32.8310 XX= 197.1454 YX= -8.3388 ZX= 1.5326 XY= -5.1042 YY= 160.2480 ZY= 6.5220 XZ= 2.4188 YZ= 6.4264 ZZ= 172.0197 Eigenvalues: 156.2043 174.8504 198.3584 5 C Isotropic = 164.0646 Anisotropy = 37.4416 XX= 180.5586 YX= -17.0626 ZX= -7.8098 XY= -13.3197 YY= 152.5156 ZY= 7.6988 XZ= -1.6558 YZ= 7.0857 ZZ= 159.1194 Eigenvalues: 144.1364 159.0317 189.0256 6 N Isotropic = 244.5468 Anisotropy = 33.2563 XX= 265.4368 YX= 7.9522 ZX= 2.0395 XY= 1.8329 YY= 245.3409 ZY= 14.4482 XZ= -4.0440 YZ= 14.7286 ZZ= 222.8627 Eigenvalues: 215.4971 251.4257 266.7176 7 C Isotropic = 47.9445 Anisotropy = 87.3040 XX= 74.5799 YX= 37.3011 ZX= -3.4885 XY= 14.0498 YY= -33.4029 ZY= 22.6091 XZ= 2.8709 YZ= 18.5806 ZZ= 102.6565 Eigenvalues: -42.0086 79.6950 106.1471 8 O Isotropic = -51.6415 Anisotropy = 544.4735 XX= -262.4472 YX= 40.4883 ZX= 31.8689 XY= 40.6198 YY= -186.7886 ZY= 83.9000 XZ= 56.7130 YZ= 74.0451 ZZ= 294.3114 Eigenvalues: -280.2431 -186.0221 311.3409 9 O Isotropic = 164.8986 Anisotropy = 165.3391 XX= 92.0358 YX= -168.3440 ZX= 34.3063 XY= -52.8637 YY= 206.2192 ZY= 1.5277 XZ= 17.0037 YZ= 4.4160 ZZ= 196.4406 Eigenvalues: 21.5046 198.0665 275.1246 10 H Isotropic = 30.7194 Anisotropy = 16.2566 XX= 41.2259 YX= 1.5822 ZX= 2.1821 XY= -0.0381 YY= 29.1114 ZY= -0.1725 XZ= 2.6418 YZ= -1.4480 ZZ= 21.8210 Eigenvalues: 21.4205 29.1806 41.5572 11 H Isotropic = 32.1617 Anisotropy = 14.6527 XX= 30.4370 YX= -0.2545 ZX= -1.8834 XY= 0.8590 YY= 40.1135 ZY= -5.9175 XZ= -0.9076 YZ= -4.7097 ZZ= 25.9347 Eigenvalues: 23.9314 30.6236 41.9302 12 H Isotropic = 28.6423 Anisotropy = 5.9958 XX= 27.8501 YX= -2.3655 ZX= -0.2437 XY= -2.1910 YY= 25.7374 ZY= 1.3016 XZ= -1.2861 YZ= 0.0060 ZZ= 32.3394 Eigenvalues: 24.2801 29.0073 32.6395 13 H Isotropic = 30.7434 Anisotropy = 7.3070 XX= 32.5021 YX= 0.0982 ZX= 0.9431 XY= 0.2542 YY= 35.2902 ZY= 0.9420 XZ= 0.7127 YZ= 2.6772 ZZ= 24.4379 Eigenvalues: 24.0702 32.5453 35.6147 14 H Isotropic = 30.0122 Anisotropy = 5.7126 XX= 30.3089 YX= 0.1992 ZX= 0.4802 XY= -0.1963 YY= 25.9746 ZY= -0.3498 XZ= 0.2604 YZ= -0.5927 ZZ= 33.7533 Eigenvalues: 25.9460 30.2701 33.8206 15 H Isotropic = 30.3514 Anisotropy = 6.7271 XX= 30.5478 YX= -0.6542 ZX= -0.4690 XY= -1.1589 YY= 26.1684 ZY= -1.3228 XZ= -1.2664 YZ= -2.3514 ZZ= 34.3379 Eigenvalues: 25.5440 30.6740 34.8361 16 H Isotropic = 29.9897 Anisotropy = 7.1939 XX= 32.4375 YX= 1.2111 ZX= 0.0800 XY= 1.2753 YY= 33.9780 ZY= 0.9177 XZ= -0.5910 YZ= 1.9399 ZZ= 23.5535 Eigenvalues: 23.3416 31.8419 34.7856 17 H Isotropic = 29.2999 Anisotropy = 7.0754 XX= 29.7266 YX= -1.6100 ZX= -0.4946 XY= -2.0701 YY= 24.2040 ZY= -0.2174 XZ= 0.0747 YZ= -1.1255 ZZ= 33.9691 Eigenvalues: 23.5994 30.2835 34.0168 18 H Isotropic = 29.4641 Anisotropy = 6.9933 XX= 30.4234 YX= 0.4561 ZX= 0.2507 XY= 1.6805 YY= 33.3771 ZY= 1.5130 XZ= -0.4533 YZ= 2.6461 ZZ= 24.5919 Eigenvalues: 24.1066 30.1594 34.1263 19 H Isotropic = 32.0469 Anisotropy = 16.9994 XX= 42.3092 YX= 2.2353 ZX= 4.3762 XY= 0.2899 YY= 27.6396 ZY= 2.2436 XZ= 3.3054 YZ= 2.6380 ZZ= 26.1918 Eigenvalues: 24.0379 28.7229 43.3798 20 H Isotropic = 32.5416 Anisotropy = 12.7647 XX= 31.7159 YX= -1.6127 ZX= -0.8210 XY= -0.4855 YY= 40.7676 ZY= 1.1564 XZ= -0.1032 YZ= 1.9864 ZZ= 25.1412 Eigenvalues: 24.9658 31.6075 41.0514 21 H Isotropic = 26.6453 Anisotropy = 13.4300 XX= 21.2887 YX= 2.1505 ZX= 0.0415 XY= 5.2899 YY= 34.3630 ZY= -1.7742 XZ= -0.6536 YZ= -1.5514 ZZ= 24.2842 Eigenvalues: 20.2998 24.0374 35.5986 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17109 -19.11625 -14.28812 -14.28267 -10.31342 Alpha occ. eigenvalues -- -10.22012 -10.18985 -10.17194 -10.16072 -1.15404 Alpha occ. eigenvalues -- -1.06104 -0.91686 -0.89932 -0.80099 -0.73585 Alpha occ. eigenvalues -- -0.66975 -0.60954 -0.59451 -0.53499 -0.50147 Alpha occ. eigenvalues -- -0.49281 -0.48467 -0.46250 -0.44744 -0.44186 Alpha occ. eigenvalues -- -0.43671 -0.40444 -0.39516 -0.37619 -0.35215 Alpha occ. eigenvalues -- -0.34416 -0.32800 -0.32398 -0.28666 -0.22929 Alpha occ. eigenvalues -- -0.22248 Alpha virt. eigenvalues -- 0.01900 0.10806 0.12574 0.13412 0.15263 Alpha virt. eigenvalues -- 0.16413 0.17496 0.19323 0.19712 0.21458 Alpha virt. eigenvalues -- 0.21805 0.22610 0.23959 0.25262 0.26823 Alpha virt. eigenvalues -- 0.27715 0.29371 0.31169 0.35080 0.37319 Alpha virt. eigenvalues -- 0.44565 0.68746 0.69772 0.71253 0.73227 Alpha virt. eigenvalues -- 0.75475 0.75994 0.78581 0.79861 0.81777 Alpha virt. eigenvalues -- 0.82793 0.87741 0.89082 0.92786 0.96719 Alpha virt. eigenvalues -- 0.97383 0.99513 1.00886 1.02062 1.02986 Alpha virt. eigenvalues -- 1.05590 1.09287 1.10294 1.11912 1.13330 Alpha virt. eigenvalues -- 1.14451 1.15160 1.21809 1.26587 1.28574 Alpha virt. eigenvalues -- 1.29245 1.34046 1.35989 1.38609 1.45579 Alpha virt. eigenvalues -- 1.48163 1.54896 1.59807 1.62993 1.68286 Alpha virt. eigenvalues -- 1.70910 1.78867 1.92738 1.96320 1.98398 Alpha virt. eigenvalues -- 2.00516 2.01902 2.02787 2.05077 2.06556 Alpha virt. eigenvalues -- 2.09206 2.12528 2.17502 2.20030 2.23270 Alpha virt. eigenvalues -- 2.25412 2.26379 2.30440 2.31397 2.32691 Alpha virt. eigenvalues -- 2.38770 2.40890 2.41678 2.46134 2.49284 Alpha virt. eigenvalues -- 2.50627 2.57529 2.59513 2.61053 2.61823 Alpha virt. eigenvalues -- 2.62807 2.65588 2.67298 2.70645 2.72247 Alpha virt. eigenvalues -- 2.77130 2.83053 2.88133 2.90162 2.94976 Alpha virt. eigenvalues -- 2.96169 3.03979 3.08461 3.17390 3.43421 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.495056 2 C -0.168239 3 C -0.250185 4 C -0.319763 5 C -0.142011 6 N -0.505681 7 C 0.692500 8 O -0.498819 9 O -0.466198 10 H 0.204691 11 H 0.190797 12 H 0.179191 13 H 0.161305 14 H 0.165051 15 H 0.160419 16 H 0.166002 17 H 0.118541 18 H 0.156098 19 H 0.184474 20 H 0.181800 21 H 0.285084 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.099568 2 C 0.010952 3 C 0.076171 4 C 0.006658 5 C 0.132628 6 N -0.139407 7 C 0.692500 8 O -0.498819 9 O -0.181114 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1801.5632 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0949 Y= -0.9588 Z= -0.1216 Tot= 1.4605 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H12N2O2\MILO\27-Sep-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_ornithine_3377\\0, 1\N,0,1.4619580328,-2.037256088,-0.8030278836\C,0,1.0254767371,-0.6872 579823,-0.4457569625\C,0,-0.5170025444,-0.6345536417,-0.3755968277\C,0 ,-1.1391653694,0.7568039001,-0.5435636784\C,0,-2.6691314451,0.71940674 61,-0.5381758952\N,0,-3.2152827908,2.0638525868,-0.7629644637\C,0,1.74 20876868,-0.3154455198,0.8494416014\O,0,2.7805626269,-0.8162101332,1.2 24367493\O,0,1.1373544543,0.6809708643,1.5382092293\H,0,2.4516845523,- 2.1381030102,-0.5871695198\H,0,1.3429382893,-2.1832640448,-1.802571451 8\H,0,1.3555884448,0.0866797066,-1.1692648242\H,0,-0.8818032331,-1.285 3977997,-1.181594766\H,0,-0.8490855407,-1.1024790197,0.5592888064\H,0, -0.8097914199,1.2056216691,-1.4904001917\H,0,-0.7918927108,1.420953385 2,0.2566844721\H,0,-3.0152811865,0.245587852,0.3997997313\H,0,-3.02105 2871,0.0782140024,-1.3572640793\H,0,-4.2331765474,2.022124761,-0.78640 89744\H,0,-2.9799296176,2.6598008752,0.030546908\H,0,1.7081481072,0.85 22792681,2.3115971169\\Version=IA64L-G03RevC.02\State=1-A\HF=-454.7335 356\RMSD=2.588e-09\Dipole=-0.3051104,0.4641028,0.1472142\PG=C01 [X(C5H 12N2O2)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 48.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 05:09:12 2006.