Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24061.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24062. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ Orotate_3589 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.7301 0.7034 0.4295 O 1.8311 2.2884 -0.5297 O -0.4705 -2.789 -0.0549 O -2.94 0.8168 -0.0651 N -1.7098 -0.9774 -0.0612 N 0.5473 -0.8334 -0.0495 C 1.7025 1.1677 -0.0569 C -0.5408 -1.5705 -0.0541 C -1.819 0.3312 -0.0695 C 0.5196 0.4944 -0.0612 C -0.6903 1.1125 -0.0765 H 2.7274 -0.0766 0.8383 H -2.4851 -1.5004 -0.0599 H 1.3744 -1.2712 -0.0483 H -0.7768 2.1042 -0.081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2281 estimate D2E/DX2 ! ! R2 R(1,12) 0.8806 estimate D2E/DX2 ! ! R3 R(2,7) 1.2231 estimate D2E/DX2 ! ! R4 R(3,8) 1.2205 estimate D2E/DX2 ! ! R5 R(4,9) 1.2217 estimate D2E/DX2 ! ! R6 R(5,8) 1.3109 estimate D2E/DX2 ! ! R7 R(5,9) 1.3132 estimate D2E/DX2 ! ! R8 R(5,13) 0.9352 estimate D2E/DX2 ! ! R9 R(6,8) 1.3143 estimate D2E/DX2 ! ! R10 R(6,10) 1.3281 estimate D2E/DX2 ! ! R11 R(6,14) 0.9358 estimate D2E/DX2 ! ! R12 R(7,10) 1.3611 estimate D2E/DX2 ! ! R13 R(9,11) 1.3727 estimate D2E/DX2 ! ! R14 R(10,11) 1.3587 estimate D2E/DX2 ! ! R15 R(11,15) 0.9955 estimate D2E/DX2 ! ! A1 A(7,1,12) 121.0754 estimate D2E/DX2 ! ! A2 A(8,5,9) 121.6725 estimate D2E/DX2 ! ! A3 A(8,5,13) 119.095 estimate D2E/DX2 ! ! A4 A(9,5,13) 119.2325 estimate D2E/DX2 ! ! A5 A(8,6,10) 122.9156 estimate D2E/DX2 ! ! A6 A(8,6,14) 117.9925 estimate D2E/DX2 ! ! A7 A(10,6,14) 119.0877 estimate D2E/DX2 ! ! A8 A(1,7,2) 114.3016 estimate D2E/DX2 ! ! A9 A(1,7,10) 122.7818 estimate D2E/DX2 ! ! A10 A(2,7,10) 122.9154 estimate D2E/DX2 ! ! A11 A(3,8,5) 120.2025 estimate D2E/DX2 ! ! A12 A(3,8,6) 120.8125 estimate D2E/DX2 ! ! A13 A(5,8,6) 118.9848 estimate D2E/DX2 ! ! A14 A(4,9,5) 118.1894 estimate D2E/DX2 ! ! A15 A(4,9,11) 121.8876 estimate D2E/DX2 ! ! A16 A(5,9,11) 119.9223 estimate D2E/DX2 ! ! A17 A(6,10,7) 118.45 estimate D2E/DX2 ! ! A18 A(6,10,11) 118.2595 estimate D2E/DX2 ! ! A19 A(7,10,11) 123.2905 estimate D2E/DX2 ! ! A20 A(9,11,10) 118.2414 estimate D2E/DX2 ! ! A21 A(9,11,15) 119.7073 estimate D2E/DX2 ! ! A22 A(10,11,15) 122.0468 estimate D2E/DX2 ! ! D1 D(12,1,7,2) 176.2061 estimate D2E/DX2 ! ! D2 D(12,1,7,10) -3.4029 estimate D2E/DX2 ! ! D3 D(9,5,8,3) -179.5418 estimate D2E/DX2 ! ! D4 D(9,5,8,6) 0.2914 estimate D2E/DX2 ! ! D5 D(13,5,8,3) 0.4879 estimate D2E/DX2 ! ! D6 D(13,5,8,6) -179.6788 estimate D2E/DX2 ! ! D7 D(8,5,9,4) -179.4306 estimate D2E/DX2 ! ! D8 D(8,5,9,11) 0.2699 estimate D2E/DX2 ! ! D9 D(13,5,9,4) 0.5396 estimate D2E/DX2 ! ! D10 D(13,5,9,11) -179.7599 estimate D2E/DX2 ! ! D11 D(10,6,8,3) 179.3448 estimate D2E/DX2 ! ! D12 D(10,6,8,5) -0.4874 estimate D2E/DX2 ! ! D13 D(14,6,8,3) 0.0993 estimate D2E/DX2 ! ! D14 D(14,6,8,5) -179.7329 estimate D2E/DX2 ! ! D15 D(8,6,10,7) -179.9137 estimate D2E/DX2 ! ! D16 D(8,6,10,11) 0.1044 estimate D2E/DX2 ! ! D17 D(14,6,10,7) -0.6761 estimate D2E/DX2 ! ! D18 D(14,6,10,11) 179.3421 estimate D2E/DX2 ! ! D19 D(1,7,10,6) -27.3018 estimate D2E/DX2 ! ! D20 D(1,7,10,11) 152.6791 estimate D2E/DX2 ! ! D21 D(2,7,10,6) 153.1228 estimate D2E/DX2 ! ! D22 D(2,7,10,11) -26.8964 estimate D2E/DX2 ! ! D23 D(4,9,11,10) 179.0494 estimate D2E/DX2 ! ! D24 D(4,9,11,15) -0.1928 estimate D2E/DX2 ! ! D25 D(5,9,11,10) -0.6396 estimate D2E/DX2 ! ! D26 D(5,9,11,15) -179.8818 estimate D2E/DX2 ! ! D27 D(6,10,11,9) 0.452 estimate D2E/DX2 ! ! D28 D(6,10,11,15) 179.6754 estimate D2E/DX2 ! ! D29 D(7,10,11,9) -179.5289 estimate D2E/DX2 ! ! D30 D(7,10,11,15) -0.3054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.059245 0.000000 3 O 4.761863 5.594889 0.000000 4 O 5.692761 5.014465 4.370392 0.000000 5 N 4.772692 4.839723 2.194948 2.175445 0.000000 6 N 2.712160 3.409453 2.204613 3.858065 2.261719 7 C 1.228056 1.223130 4.514134 4.655750 4.030541 8 C 4.012889 4.554472 1.220527 3.384595 1.310870 9 C 4.591497 4.167211 3.399164 1.221666 1.313175 10 C 2.273934 2.271114 3.429439 3.474592 2.671408 11 C 3.481743 2.818792 3.907746 2.269079 2.325359 12 H 0.880639 2.875413 4.287363 5.808074 4.616198 13 H 5.682830 5.762404 2.391470 2.361435 0.935212 14 H 2.442388 3.620922 2.389020 4.793128 3.098189 15 H 3.810669 2.652622 4.902847 2.517357 3.219804 6 7 8 9 10 6 N 0.000000 7 C 2.310615 0.000000 8 C 1.314268 3.539794 0.000000 9 C 2.637436 3.619510 2.291396 0.000000 10 C 1.328140 1.361104 2.321273 2.344302 0.000000 11 C 2.306276 2.393517 2.687255 1.372750 1.358727 12 H 2.472604 1.843932 3.702600 4.654047 2.451433 13 H 3.104907 4.965356 1.945572 1.948984 3.606584 14 H 0.935823 2.460885 1.938454 3.572945 1.961681 15 H 3.222379 2.650385 3.682369 2.056658 2.067003 11 12 13 14 15 11 C 0.000000 12 H 3.732491 0.000000 13 H 3.169989 5.477602 0.000000 14 H 3.153697 2.010905 3.866317 0.000000 15 H 0.995475 4.228524 3.988969 4.002756 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.742792 0.799910 0.395290 2 8 0 -2.715782 -1.083478 -0.436944 3 8 0 1.754887 2.267728 -0.144838 4 8 0 2.165218 -2.073597 0.146454 5 7 0 1.959823 0.087191 0.000279 6 7 0 -0.083773 1.053325 -0.075042 7 6 0 -2.064518 -0.135248 -0.021298 8 6 0 1.225273 1.170360 -0.074293 9 6 0 1.420610 -1.108236 0.068320 10 6 0 -0.703529 -0.119697 -0.012766 11 6 0 0.054741 -1.245014 0.056714 12 1 0 -2.366231 1.507278 0.760471 13 1 0 2.891438 0.168971 0.005501 14 1 0 -0.594637 1.835289 -0.132614 15 1 0 -0.350637 -2.152636 0.110221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9196681 0.9403143 0.6425178 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 621.8831257408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.269383595 A.U. after 16 cycles Convg = 0.4741D-08 -V/T = 2.0047 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24227 -19.14428 -19.13211 -19.12388 -14.43213 Alpha occ. eigenvalues -- -14.40383 -10.34859 -10.34407 -10.30342 -10.28881 Alpha occ. eigenvalues -- -10.21829 -1.21020 -1.13037 -1.06391 -1.04429 Alpha occ. eigenvalues -- -1.02712 -0.97870 -0.85045 -0.78651 -0.73180 Alpha occ. eigenvalues -- -0.71160 -0.65714 -0.64294 -0.61792 -0.54308 Alpha occ. eigenvalues -- -0.53250 -0.50951 -0.48556 -0.47525 -0.44731 Alpha occ. eigenvalues -- -0.43514 -0.42183 -0.41491 -0.39918 -0.33864 Alpha occ. eigenvalues -- -0.30302 -0.29657 -0.29161 -0.26695 -0.26605 Alpha virt. eigenvalues -- -0.10223 0.00132 0.01394 0.03891 0.10147 Alpha virt. eigenvalues -- 0.12772 0.13233 0.15901 0.21436 0.24100 Alpha virt. eigenvalues -- 0.24310 0.24578 0.27574 0.31596 0.32856 Alpha virt. eigenvalues -- 0.33276 0.43472 0.44551 0.46013 0.47524 Alpha virt. eigenvalues -- 0.50736 0.52764 0.54827 0.55579 0.56309 Alpha virt. eigenvalues -- 0.56910 0.59832 0.63001 0.63603 0.65362 Alpha virt. eigenvalues -- 0.66324 0.67372 0.68595 0.72194 0.77120 Alpha virt. eigenvalues -- 0.78499 0.80045 0.81618 0.83722 0.84495 Alpha virt. eigenvalues -- 0.85824 0.87725 0.89216 0.90656 0.94470 Alpha virt. eigenvalues -- 0.95773 0.98500 0.99573 1.01936 1.02412 Alpha virt. eigenvalues -- 1.03976 1.05297 1.08852 1.10198 1.12646 Alpha virt. eigenvalues -- 1.16117 1.19549 1.22575 1.25849 1.30539 Alpha virt. eigenvalues -- 1.33069 1.35424 1.37132 1.39071 1.40870 Alpha virt. eigenvalues -- 1.43704 1.44050 1.45671 1.50325 1.52785 Alpha virt. eigenvalues -- 1.56593 1.62634 1.67392 1.72041 1.75707 Alpha virt. eigenvalues -- 1.77109 1.78452 1.80033 1.80933 1.83358 Alpha virt. eigenvalues -- 1.84250 1.85622 1.87445 1.89172 1.91250 Alpha virt. eigenvalues -- 1.93925 1.97300 1.99007 2.00788 2.02846 Alpha virt. eigenvalues -- 2.08695 2.11370 2.17566 2.18875 2.24082 Alpha virt. eigenvalues -- 2.26007 2.29790 2.33161 2.34162 2.36171 Alpha virt. eigenvalues -- 2.43433 2.47671 2.57116 2.58448 2.59374 Alpha virt. eigenvalues -- 2.62186 2.64270 2.69641 2.70618 2.73324 Alpha virt. eigenvalues -- 2.75603 2.78640 2.85124 2.88010 2.93629 Alpha virt. eigenvalues -- 2.96319 2.99158 3.11830 3.19792 3.23681 Alpha virt. eigenvalues -- 3.35797 3.65160 3.90396 3.96410 4.06311 Alpha virt. eigenvalues -- 4.07675 4.15630 4.29618 4.33263 4.37341 Alpha virt. eigenvalues -- 4.49563 4.64851 4.74323 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.461991 2 O -0.448659 3 O -0.525980 4 O -0.522717 5 N -0.599909 6 N -0.692185 7 C 0.471498 8 C 0.733719 9 C 0.623063 10 C 0.374834 11 C -0.228633 12 H 0.409597 13 H 0.354748 14 H 0.329650 15 H 0.182965 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.052394 2 O -0.448659 3 O -0.525980 4 O -0.522717 5 N -0.245161 6 N -0.362534 7 C 0.471498 8 C 0.733719 9 C 0.623063 10 C 0.374834 11 C -0.045668 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1611.1291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1494 Y= 3.5252 Z= 1.3887 Tot= 3.9594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.161500935 RMS 0.041228491 Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02532 0.02585 0.02603 0.02631 0.02647 Eigenvalues --- 0.02712 0.02733 0.02838 0.02845 0.02857 Eigenvalues --- 0.03009 0.03966 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.23431 0.23491 0.23519 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.47671 Eigenvalues --- 0.48493 0.50513 0.52725 0.56466 0.60849 Eigenvalues --- 0.61016 0.61166 0.61994 0.63817 0.76751 Eigenvalues --- 0.91901 0.94010 0.94649 0.951501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=6.181D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.973D-01. Angle between NR and scaled steps= 18.44 degrees. Angle between quadratic step and forces= 9.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05504227 RMS(Int)= 0.00040598 Iteration 2 RMS(Cart)= 0.00069282 RMS(Int)= 0.00006979 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32069 0.16150 0.00000 0.11403 0.11403 2.43472 R2 1.66417 0.11938 0.00000 0.09438 0.09438 1.75855 R3 2.31138 0.01236 0.00000 0.00860 0.00860 2.31998 R4 2.30646 0.02210 0.00000 0.01525 0.01525 2.32171 R5 2.30861 0.02985 0.00000 0.02067 0.02067 2.32929 R6 2.47718 0.07652 0.00000 0.06896 0.06910 2.54629 R7 2.48154 0.09332 0.00000 0.08322 0.08332 2.56486 R8 1.76729 0.08788 0.00000 0.07925 0.07925 1.84654 R9 2.48361 0.07685 0.00000 0.06889 0.06893 2.55254 R10 2.50982 0.07592 0.00000 0.06837 0.06828 2.57810 R11 1.76845 0.08415 0.00000 0.07598 0.07598 1.84443 R12 2.57211 0.11587 0.00000 0.11309 0.11309 2.68520 R13 2.59412 0.07573 0.00000 0.07454 0.07450 2.66862 R14 2.56762 0.01093 0.00000 0.00859 0.00845 2.57607 R15 1.88118 0.07719 0.00000 0.07858 0.07858 1.95976 A1 2.11316 -0.00580 0.00000 -0.00882 -0.00882 2.10435 A2 2.12359 0.01808 0.00000 0.02900 0.02922 2.15281 A3 2.07860 -0.01036 0.00000 -0.01651 -0.01662 2.06198 A4 2.08100 -0.00772 0.00000 -0.01249 -0.01260 2.06840 A5 2.14528 0.00845 0.00000 0.01155 0.01151 2.15679 A6 2.05936 -0.01507 0.00000 -0.02227 -0.02225 2.03710 A7 2.07847 0.00661 0.00000 0.01070 0.01072 2.08919 A8 1.99494 0.03739 0.00000 0.05003 0.05003 2.04497 A9 2.14295 -0.01959 0.00000 -0.02621 -0.02621 2.11673 A10 2.14528 -0.01780 0.00000 -0.02382 -0.02382 2.12146 A11 2.09793 0.02269 0.00000 0.02848 0.02839 2.12632 A12 2.10858 0.00689 0.00000 0.00733 0.00723 2.11581 A13 2.07668 -0.02958 0.00000 -0.03581 -0.03562 2.04106 A14 2.06279 0.01533 0.00000 0.02071 0.02068 2.08348 A15 2.12734 0.00587 0.00000 0.00805 0.00803 2.13537 A16 2.09304 -0.02120 0.00000 -0.02876 -0.02871 2.06433 A17 2.06734 0.00308 0.00000 0.00634 0.00645 2.07379 A18 2.06402 0.01092 0.00000 0.01019 0.00997 2.07398 A19 2.15183 -0.01401 0.00000 -0.01653 -0.01642 2.13541 A20 2.06370 0.01333 0.00000 0.01381 0.01363 2.07733 A21 2.08929 -0.00575 0.00000 -0.00551 -0.00542 2.08387 A22 2.13012 -0.00758 0.00000 -0.00830 -0.00821 2.12191 D1 3.07538 -0.00270 0.00000 -0.00500 -0.00501 3.07037 D2 -0.05939 -0.00229 0.00000 -0.00430 -0.00429 -0.06368 D3 -3.13360 0.00025 0.00000 0.00050 0.00049 -3.13310 D4 0.00509 0.00018 0.00000 0.00042 0.00042 0.00550 D5 0.00852 -0.00007 0.00000 -0.00012 -0.00012 0.00839 D6 -3.13599 -0.00015 0.00000 -0.00020 -0.00020 -3.13619 D7 -3.13165 -0.00053 0.00000 -0.00099 -0.00099 -3.13264 D8 0.00471 -0.00020 0.00000 -0.00031 -0.00031 0.00440 D9 0.00942 -0.00021 0.00000 -0.00036 -0.00037 0.00905 D10 -3.13740 0.00013 0.00000 0.00031 0.00031 -3.13709 D11 3.13016 -0.00003 0.00000 -0.00002 -0.00002 3.13014 D12 -0.00851 0.00002 0.00000 0.00002 0.00002 -0.00849 D13 0.00173 0.00126 0.00000 0.00242 0.00241 0.00414 D14 -3.13693 0.00131 0.00000 0.00247 0.00245 -3.13448 D15 -3.14009 -0.00030 0.00000 -0.00066 -0.00065 -3.14074 D16 0.00182 -0.00033 0.00000 -0.00070 -0.00070 0.00113 D17 -0.01180 -0.00176 0.00000 -0.00337 -0.00338 -0.01518 D18 3.13011 -0.00178 0.00000 -0.00341 -0.00343 3.12668 D19 -0.47651 -0.00067 0.00000 -0.00130 -0.00129 -0.47780 D20 2.66475 -0.00064 0.00000 -0.00125 -0.00124 2.66351 D21 2.67250 -0.00044 0.00000 -0.00082 -0.00083 2.67167 D22 -0.46943 -0.00041 0.00000 -0.00077 -0.00078 -0.47021 D23 3.12500 0.00004 0.00000 0.00012 0.00012 3.12512 D24 -0.00336 0.00020 0.00000 0.00039 0.00038 -0.00298 D25 -0.01116 -0.00033 0.00000 -0.00062 -0.00062 -0.01178 D26 -3.13953 -0.00017 0.00000 -0.00035 -0.00035 -3.13988 D27 0.00789 0.00068 0.00000 0.00124 0.00124 0.00912 D28 3.13593 0.00054 0.00000 0.00099 0.00099 3.13692 D29 -3.13337 0.00065 0.00000 0.00119 0.00118 -3.13219 D30 -0.00533 0.00051 0.00000 0.00094 0.00094 -0.00439 Item Value Threshold Converged? Maximum Force 0.161501 0.002500 NO RMS Force 0.041228 0.001667 NO Maximum Displacement 0.152954 0.010000 NO RMS Displacement 0.054726 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.147467 0.000000 3 O 4.884052 5.715092 0.000000 4 O 5.831128 5.076157 4.488584 0.000000 5 N 4.896083 4.922410 2.251926 2.236678 0.000000 6 N 2.802279 3.486687 2.248254 3.938269 2.299889 7 C 1.288397 1.227680 4.644710 4.753723 4.135864 8 C 4.138105 4.667181 1.228598 3.484622 1.347437 9 C 4.724592 4.232694 3.501112 1.232606 1.357265 10 C 2.362240 2.313415 3.507623 3.529448 2.716557 11 C 3.569197 2.841156 3.997937 2.318670 2.377486 12 H 0.930584 2.995601 4.368342 5.935879 4.712351 13 H 5.847134 5.885191 2.463034 2.437849 0.977148 14 H 2.525925 3.723833 2.433078 4.913550 3.171402 15 H 3.899678 2.648272 5.034861 2.584404 3.313644 6 7 8 9 10 6 N 0.000000 7 C 2.397775 0.000000 8 C 1.350744 3.665721 0.000000 9 C 2.706502 3.717371 2.380838 0.000000 10 C 1.364274 1.420949 2.392481 2.391741 0.000000 11 C 2.348017 2.439338 2.769486 1.412173 1.363197 12 H 2.536721 1.935335 3.790902 4.773694 2.534166 13 H 3.182057 5.112797 2.003109 2.015708 3.693701 14 H 0.976032 2.563853 1.990628 3.682186 2.033084 15 H 3.300851 2.685340 3.806340 2.123074 2.101034 11 12 13 14 15 11 C 0.000000 12 H 3.816375 0.000000 13 H 3.260844 5.610798 0.000000 14 H 3.232010 2.060759 3.973271 0.000000 15 H 1.037059 4.329072 4.118606 4.112733 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.817815 0.847075 0.413365 2 8 0 -2.751570 -1.116836 -0.452823 3 8 0 1.804569 2.320079 -0.150359 4 8 0 2.182400 -2.141972 0.157428 5 7 0 2.000741 0.082011 0.003707 6 7 0 -0.069540 1.080039 -0.082096 7 6 0 -2.128621 -0.147446 -0.029250 8 6 0 1.274537 1.214026 -0.078487 9 6 0 1.447939 -1.155539 0.074749 10 6 0 -0.707915 -0.123933 -0.017502 11 6 0 0.039855 -1.261341 0.056324 12 1 0 -2.395436 1.582116 0.797156 13 1 0 2.974819 0.158926 0.012335 14 1 0 -0.592261 1.901665 -0.147923 15 1 0 -0.400975 -2.198433 0.111269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8093522 0.9016000 0.6130208 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.5595342080 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.339412226 A.U. after 14 cycles Convg = 0.6914D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064037674 RMS 0.017758404 Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.65D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02532 0.02584 0.02603 0.02631 0.02648 Eigenvalues --- 0.02711 0.02732 0.02838 0.02845 0.02857 Eigenvalues --- 0.03032 0.03966 0.15888 0.15999 0.16000 Eigenvalues --- 0.16030 0.23353 0.23491 0.23527 0.24945 Eigenvalues --- 0.25000 0.25000 0.25000 0.25598 0.47934 Eigenvalues --- 0.48835 0.49938 0.52967 0.56581 0.60593 Eigenvalues --- 0.61082 0.61560 0.62782 0.63760 0.76472 Eigenvalues --- 0.87865 0.94366 0.94971 1.007171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.74020 -0.74020 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05726494 RMS(Int)= 0.00338344 Iteration 2 RMS(Cart)= 0.00375300 RMS(Int)= 0.00032004 Iteration 3 RMS(Cart)= 0.00002642 RMS(Int)= 0.00031952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.43472 0.06404 0.08440 -0.00314 0.08127 2.51599 R2 1.75855 0.04394 0.06986 -0.01081 0.05905 1.81760 R3 2.31998 -0.01613 0.00636 -0.03916 -0.03280 2.28718 R4 2.32171 -0.00420 0.01129 -0.02411 -0.01282 2.30890 R5 2.32929 -0.00200 0.01530 -0.02599 -0.01069 2.31860 R6 2.54629 0.03354 0.05115 0.00652 0.05802 2.60431 R7 2.56486 0.04100 0.06167 0.00808 0.07002 2.63488 R8 1.84654 0.03528 0.05866 -0.00202 0.05663 1.90318 R9 2.55254 0.03545 0.05102 0.01102 0.06211 2.61465 R10 2.57810 0.02959 0.05054 -0.00482 0.04548 2.62358 R11 1.84443 0.03371 0.05624 -0.00215 0.05410 1.89853 R12 2.68520 0.05432 0.08371 0.02224 0.10595 2.79116 R13 2.66862 0.03612 0.05514 0.01716 0.07220 2.74082 R14 2.57607 -0.00250 0.00625 -0.02342 -0.01751 2.55856 R15 1.95976 0.03467 0.05817 0.01053 0.06870 2.02846 A1 2.10435 -0.01312 -0.00653 -0.11627 -0.12280 1.98155 A2 2.15281 0.01347 0.02163 0.04788 0.07011 2.22292 A3 2.06198 -0.00753 -0.01230 -0.02654 -0.03918 2.02280 A4 2.06840 -0.00594 -0.00933 -0.02134 -0.03099 2.03741 A5 2.15679 0.00444 0.00852 0.00483 0.01289 2.16968 A6 2.03710 -0.00977 -0.01647 -0.03544 -0.05214 1.98496 A7 2.08919 0.00531 0.00793 0.02997 0.03754 2.12673 A8 2.04497 0.01580 0.03703 0.00172 0.03866 2.08363 A9 2.11673 -0.01242 -0.01940 -0.02980 -0.04930 2.06744 A10 2.12146 -0.00338 -0.01763 0.02792 0.01020 2.13165 A11 2.12632 0.01267 0.02101 0.02254 0.04330 2.16962 A12 2.11581 0.00478 0.00535 0.01334 0.01844 2.13425 A13 2.04106 -0.01745 -0.02637 -0.03588 -0.06176 1.97930 A14 2.08348 0.00773 0.01531 0.00961 0.02481 2.10829 A15 2.13537 0.00703 0.00594 0.03212 0.03795 2.17332 A16 2.06433 -0.01476 -0.02125 -0.04170 -0.06275 2.00158 A17 2.07379 0.00077 0.00478 -0.00189 0.00317 2.07696 A18 2.07398 0.00693 0.00738 0.01323 0.02004 2.09402 A19 2.13541 -0.00769 -0.01215 -0.01134 -0.02321 2.11220 A20 2.07733 0.00737 0.01009 0.01153 0.02120 2.09853 A21 2.08387 -0.00353 -0.00401 -0.00827 -0.01207 2.07179 A22 2.12191 -0.00384 -0.00608 -0.00328 -0.00915 2.11276 D1 3.07037 -0.00275 -0.00371 -0.07335 -0.07719 2.99318 D2 -0.06368 -0.00216 -0.00318 -0.04955 -0.05259 -0.11628 D3 -3.13310 0.00028 0.00037 0.01237 0.01238 -3.12072 D4 0.00550 0.00020 0.00031 0.00964 0.00970 0.01521 D5 0.00839 -0.00003 -0.00009 0.00094 0.00066 0.00905 D6 -3.13619 -0.00011 -0.00015 -0.00179 -0.00201 -3.13820 D7 -3.13264 -0.00044 -0.00073 -0.01350 -0.01419 3.13635 D8 0.00440 -0.00020 -0.00023 -0.00624 -0.00651 -0.00211 D9 0.00905 -0.00013 -0.00027 -0.00202 -0.00239 0.00666 D10 -3.13709 0.00011 0.00023 0.00523 0.00529 -3.13180 D11 3.13014 -0.00004 -0.00001 -0.00174 -0.00142 3.12872 D12 -0.00849 0.00003 0.00002 0.00095 0.00114 -0.00734 D13 0.00414 0.00124 0.00178 0.04594 0.04683 0.05097 D14 -3.13448 0.00130 0.00181 0.04863 0.04939 -3.08509 D15 -3.14074 -0.00032 -0.00048 -0.01491 -0.01508 3.12737 D16 0.00113 -0.00034 -0.00052 -0.01463 -0.01492 -0.01380 D17 -0.01518 -0.00176 -0.00250 -0.06450 -0.06785 -0.08304 D18 3.12668 -0.00178 -0.00254 -0.06421 -0.06770 3.05898 D19 -0.47780 -0.00080 -0.00096 -0.03220 -0.03315 -0.51095 D20 2.66351 -0.00078 -0.00092 -0.03250 -0.03330 2.63021 D21 2.67167 -0.00027 -0.00061 -0.00722 -0.00795 2.66371 D22 -0.47021 -0.00025 -0.00058 -0.00752 -0.00811 -0.47831 D23 3.12512 0.00001 0.00009 -0.00058 -0.00046 3.12466 D24 -0.00298 0.00010 0.00028 0.00103 0.00123 -0.00175 D25 -0.01178 -0.00024 -0.00046 -0.00800 -0.00841 -0.02020 D26 -3.13988 -0.00015 -0.00026 -0.00638 -0.00673 3.13657 D27 0.00912 0.00057 0.00091 0.01800 0.01874 0.02787 D28 3.13692 0.00048 0.00073 0.01631 0.01700 -3.12927 D29 -3.13219 0.00055 0.00088 0.01830 0.01890 -3.11329 D30 -0.00439 0.00047 0.00069 0.01661 0.01716 0.01276 Item Value Threshold Converged? Maximum Force 0.064038 0.002500 NO RMS Force 0.017758 0.001667 NO Maximum Displacement 0.234458 0.010000 NO RMS Displacement 0.058058 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.195176 0.000000 3 O 4.955575 5.807022 0.000000 4 O 5.911789 5.154290 4.580489 0.000000 5 N 4.933510 4.971508 2.300077 2.280633 0.000000 6 N 2.849283 3.541316 2.283214 4.004287 2.308368 7 C 1.331402 1.210325 4.751145 4.834108 4.192014 8 C 4.211341 4.765789 1.221815 3.576653 1.378139 9 C 4.806208 4.304583 3.601201 1.226950 1.394318 10 C 2.414164 2.355470 3.563222 3.570672 2.716276 11 C 3.602306 2.868701 4.066477 2.371923 2.395133 12 H 0.961833 3.010363 4.330317 5.862163 4.600703 13 H 5.912108 5.964269 2.508861 2.480383 1.007118 14 H 2.614695 3.806003 2.443630 5.005728 3.197196 15 H 3.931299 2.648014 5.139846 2.662184 3.371994 6 7 8 9 10 6 N 0.000000 7 C 2.469300 0.000000 8 C 1.383613 3.774512 0.000000 9 C 2.778697 3.800003 2.485094 0.000000 10 C 1.388341 1.477018 2.451042 2.431973 0.000000 11 C 2.374685 2.464926 2.845044 1.450380 1.353933 12 H 2.462488 1.928840 3.727263 4.706068 2.458002 13 H 3.215517 5.198997 2.031253 2.054711 3.723393 14 H 1.004660 2.672286 2.010602 3.781130 2.099764 15 H 3.357155 2.691187 3.918420 2.179756 2.117703 11 12 13 14 15 11 C 0.000000 12 H 3.712502 0.000000 13 H 3.306629 5.524887 0.000000 14 H 3.291330 2.086210 4.015894 0.000000 15 H 1.073412 4.244525 4.203940 4.199388 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.841447 0.884234 0.460728 2 8 0 -2.803057 -1.104515 -0.467819 3 8 0 1.850407 2.355197 -0.156116 4 8 0 2.192961 -2.200947 0.168069 5 7 0 2.003835 0.066959 0.019336 6 7 0 -0.056556 1.100782 -0.101327 7 6 0 -2.181771 -0.155339 -0.045975 8 6 0 1.317968 1.257970 -0.082390 9 6 0 1.464538 -1.217220 0.083869 10 6 0 -0.705106 -0.124972 -0.034997 11 6 0 0.015770 -1.268659 0.038854 12 1 0 -2.270701 1.530523 0.886971 13 1 0 3.008237 0.138087 0.039436 14 1 0 -0.560168 1.960961 -0.227063 15 1 0 -0.467631 -2.226199 0.079525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7309110 0.8769510 0.5943114 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 597.0114782604 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.364222067 A.U. after 14 cycles Convg = 0.6927D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021733663 RMS 0.004794266 Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.54D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02533 0.02579 0.02590 0.02624 0.02648 Eigenvalues --- 0.02693 0.02720 0.02839 0.02845 0.02857 Eigenvalues --- 0.03053 0.03911 0.15674 0.15998 0.16001 Eigenvalues --- 0.16040 0.22660 0.23467 0.23706 0.24677 Eigenvalues --- 0.25000 0.25000 0.25105 0.25486 0.44515 Eigenvalues --- 0.48213 0.49294 0.51761 0.56717 0.58592 Eigenvalues --- 0.61074 0.61393 0.62177 0.63938 0.75027 Eigenvalues --- 0.86394 0.94642 0.94969 1.015351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.19554 -0.11013 -0.08541 Cosine: 0.974 > 0.840 Length: 0.938 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03478731 RMS(Int)= 0.00128810 Iteration 2 RMS(Cart)= 0.00115890 RMS(Int)= 0.00017977 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00017976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51599 0.02173 0.02563 0.00952 0.03515 2.55114 R2 1.81760 0.01014 0.01961 -0.00055 0.01906 1.83666 R3 2.28718 -0.00443 -0.00568 -0.00545 -0.01113 2.27605 R4 2.30890 -0.00786 -0.00120 -0.01138 -0.01259 2.29631 R5 2.31860 -0.00953 -0.00032 -0.01437 -0.01469 2.30391 R6 2.60431 0.00535 0.01725 -0.00305 0.01428 2.61859 R7 2.63488 0.00949 0.02081 0.00183 0.02265 2.65753 R8 1.90318 0.00632 0.01784 -0.00319 0.01466 1.91783 R9 2.61465 0.00980 0.01803 0.00478 0.02289 2.63754 R10 2.62358 0.00144 0.01473 -0.01095 0.00377 2.62735 R11 1.89853 0.00615 0.01707 -0.00285 0.01421 1.91275 R12 2.79116 0.01539 0.03038 0.01001 0.04039 2.83155 R13 2.74082 0.00826 0.02048 0.00256 0.02296 2.76378 R14 2.55856 -0.00070 -0.00270 -0.00306 -0.00584 2.55272 R15 2.02846 0.00539 0.02015 -0.00455 0.01560 2.04405 A1 1.98155 -0.00163 -0.02477 -0.00333 -0.02810 1.95345 A2 2.22292 0.00089 0.01621 -0.00489 0.01148 2.23440 A3 2.02280 -0.00033 -0.00908 0.00434 -0.00485 2.01795 A4 2.03741 -0.00056 -0.00714 0.00048 -0.00677 2.03064 A5 2.16968 -0.00063 0.00350 -0.00899 -0.00591 2.16377 A6 1.98496 -0.00001 -0.01210 0.00984 -0.00288 1.98208 A7 2.12673 0.00057 0.00826 -0.00364 0.00391 2.13064 A8 2.08363 0.00763 0.01183 0.02019 0.03170 2.11532 A9 2.06744 -0.00687 -0.01188 -0.02246 -0.03467 2.03277 A10 2.13165 -0.00073 -0.00004 0.00372 0.00336 2.13501 A11 2.16962 0.00096 0.01089 -0.00670 0.00406 2.17368 A12 2.13425 0.00046 0.00422 -0.00166 0.00243 2.13669 A13 1.97930 -0.00142 -0.01512 0.00836 -0.00650 1.97280 A14 2.10829 0.00024 0.00662 -0.00666 -0.00009 2.10820 A15 2.17332 0.00267 0.00811 0.00829 0.01635 2.18966 A16 2.00158 -0.00291 -0.01472 -0.00158 -0.01632 1.98525 A17 2.07696 -0.00147 0.00117 -0.00803 -0.00689 2.07007 A18 2.09402 0.00283 0.00477 0.00746 0.01220 2.10622 A19 2.11220 -0.00135 -0.00594 0.00056 -0.00541 2.10679 A20 2.09853 0.00125 0.00531 -0.00032 0.00492 2.10345 A21 2.07179 -0.00030 -0.00282 0.00205 -0.00075 2.07105 A22 2.11276 -0.00095 -0.00249 -0.00179 -0.00425 2.10851 D1 2.99318 -0.00139 -0.01552 -0.02421 -0.03955 2.95363 D2 -0.11628 -0.00251 -0.01065 -0.07405 -0.08488 -0.20116 D3 -3.12072 0.00029 0.00246 0.01197 0.01436 -3.10637 D4 0.01521 0.00029 0.00193 0.01190 0.01378 0.02899 D5 0.00905 0.00008 0.00012 0.00410 0.00416 0.01321 D6 -3.13820 0.00007 -0.00041 0.00403 0.00358 -3.13462 D7 3.13635 0.00002 -0.00286 0.00368 0.00072 3.13707 D8 -0.00211 -0.00032 -0.00130 -0.01297 -0.01426 -0.01637 D9 0.00666 0.00024 -0.00050 0.01158 0.01097 0.01763 D10 -3.13180 -0.00011 0.00106 -0.00507 -0.00401 -3.13581 D11 3.12872 -0.00020 -0.00028 -0.00786 -0.00798 3.12074 D12 -0.00734 -0.00020 0.00023 -0.00777 -0.00742 -0.01477 D13 0.05097 0.00109 0.00936 0.04125 0.05032 0.10128 D14 -3.08509 0.00110 0.00987 0.04134 0.05087 -3.03422 D15 3.12737 -0.00020 -0.00300 -0.00850 -0.01146 3.11590 D16 -0.01380 0.00010 -0.00298 0.00593 0.00303 -0.01076 D17 -0.08304 -0.00162 -0.01356 -0.06099 -0.07483 -0.15786 D18 3.05898 -0.00132 -0.01353 -0.04657 -0.06033 2.99865 D19 -0.51095 0.00013 -0.00659 0.00509 -0.00165 -0.51260 D20 2.63021 -0.00018 -0.00662 -0.00949 -0.01615 2.61407 D21 2.66371 -0.00118 -0.00163 -0.04649 -0.04808 2.61563 D22 -0.47831 -0.00148 -0.00165 -0.06107 -0.06258 -0.54089 D23 3.12466 -0.00016 -0.00008 -0.00757 -0.00773 3.11693 D24 -0.00175 -0.00005 0.00027 -0.00301 -0.00284 -0.00459 D25 -0.02020 0.00020 -0.00170 0.00976 0.00803 -0.01216 D26 3.13657 0.00030 -0.00135 0.01432 0.01292 -3.13369 D27 0.02787 -0.00006 0.00377 -0.00674 -0.00311 0.02476 D28 -3.12927 -0.00017 0.00341 -0.01138 -0.00807 -3.13734 D29 -3.11329 0.00024 0.00380 0.00798 0.01169 -3.10160 D30 0.01276 0.00014 0.00344 0.00335 0.00673 0.01950 Item Value Threshold Converged? Maximum Force 0.021734 0.002500 NO RMS Force 0.004794 0.001667 NO Maximum Displacement 0.136391 0.010000 NO RMS Displacement 0.034789 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226599 0.000000 3 O 4.941087 5.815073 0.000000 4 O 5.923220 5.198770 4.587786 0.000000 5 N 4.927461 4.995233 2.303539 2.284612 0.000000 6 N 2.833533 3.544037 2.289835 4.021240 2.319839 7 C 1.350003 1.204436 4.773224 4.860652 4.214506 8 C 4.203610 4.784414 1.215154 3.590570 1.385697 9 C 4.820080 4.341586 3.618663 1.219176 1.406304 10 C 2.422995 2.371921 3.566851 3.578602 2.717675 11 C 3.608154 2.894869 4.074226 2.386245 2.402743 12 H 0.971918 3.026565 4.306606 5.806888 4.547779 13 H 5.911235 5.996449 2.515042 2.484709 1.014874 14 H 2.611015 3.795087 2.455847 5.026819 3.213588 15 H 3.940437 2.675742 5.155858 2.688971 3.389954 6 7 8 9 10 6 N 0.000000 7 C 2.484573 0.000000 8 C 1.395724 3.801754 0.000000 9 C 2.803807 3.829254 2.509683 0.000000 10 C 1.390335 1.498393 2.459662 2.443426 0.000000 11 C 2.382075 2.477370 2.859555 1.462532 1.350844 12 H 2.432577 1.935707 3.693229 4.662645 2.431074 13 H 3.233855 5.229214 2.041151 2.067482 3.732548 14 H 1.012182 2.689815 2.025372 3.810510 2.110025 15 H 3.368791 2.694213 3.941221 2.196947 2.119321 11 12 13 14 15 11 C 0.000000 12 H 3.663558 0.000000 13 H 3.321963 5.476048 0.000000 14 H 3.302562 2.123941 4.038514 0.000000 15 H 1.081667 4.195906 4.230073 4.212772 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.830049 0.891109 0.497480 2 8 0 -2.820592 -1.098924 -0.501231 3 8 0 1.839131 2.363950 -0.168726 4 8 0 2.215566 -2.195127 0.178962 5 7 0 2.006252 0.074644 0.024770 6 7 0 -0.069951 1.100989 -0.108091 7 6 0 -2.200330 -0.175662 -0.039140 8 6 0 1.315292 1.270496 -0.087790 9 6 0 1.479453 -1.227922 0.083875 10 6 0 -0.702482 -0.135350 -0.041728 11 6 0 0.018451 -1.275054 0.036436 12 1 0 -2.215546 1.472207 0.976368 13 1 0 3.017794 0.152953 0.049638 14 1 0 -0.579713 1.956565 -0.288769 15 1 0 -0.471389 -2.238265 0.084214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7157275 0.8704922 0.5915421 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.8109577540 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.366915139 A.U. after 13 cycles Convg = 0.5485D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006006918 RMS 0.001256450 Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 Eigenvalues --- 0.02205 0.02536 0.02585 0.02618 0.02653 Eigenvalues --- 0.02662 0.02725 0.02839 0.02846 0.02857 Eigenvalues --- 0.03207 0.03717 0.15350 0.15997 0.16001 Eigenvalues --- 0.16083 0.22162 0.23470 0.23760 0.24541 Eigenvalues --- 0.24999 0.25055 0.25130 0.25995 0.44000 Eigenvalues --- 0.48254 0.49284 0.51485 0.56881 0.59338 Eigenvalues --- 0.61077 0.61570 0.62549 0.65220 0.75419 Eigenvalues --- 0.85302 0.94688 0.95136 1.016141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.33396 -0.33396 Cosine: 0.964 > 0.500 Length: 1.038 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03458396 RMS(Int)= 0.00105517 Iteration 2 RMS(Cart)= 0.00114029 RMS(Int)= 0.00022669 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00022669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55114 0.00601 0.01174 0.00585 0.01759 2.56873 R2 1.83666 0.00055 0.00636 -0.00013 0.00623 1.84289 R3 2.27605 -0.00161 -0.00372 -0.00176 -0.00547 2.27058 R4 2.29631 -0.00047 -0.00420 0.00097 -0.00323 2.29308 R5 2.30391 -0.00190 -0.00491 -0.00057 -0.00548 2.29843 R6 2.61859 -0.00062 0.00477 -0.00149 0.00326 2.62184 R7 2.65753 0.00271 0.00756 0.00441 0.01188 2.66940 R8 1.91783 -0.00049 0.00489 -0.00166 0.00323 1.92106 R9 2.63754 0.00223 0.00764 0.00290 0.01064 2.64817 R10 2.62735 -0.00245 0.00126 -0.00472 -0.00335 2.62400 R11 1.91275 -0.00027 0.00475 -0.00120 0.00355 1.91629 R12 2.83155 0.00417 0.01349 0.00702 0.02051 2.85206 R13 2.76378 0.00061 0.00767 0.00007 0.00765 2.77143 R14 2.55272 0.00034 -0.00195 0.00086 -0.00107 2.55165 R15 2.04405 -0.00033 0.00521 -0.00144 0.00376 2.04782 A1 1.95345 -0.00109 -0.00938 -0.00899 -0.01837 1.93508 A2 2.23440 0.00015 0.00384 0.00214 0.00596 2.24036 A3 2.01795 -0.00007 -0.00162 -0.00135 -0.00300 2.01495 A4 2.03064 -0.00008 -0.00226 -0.00090 -0.00319 2.02745 A5 2.16377 -0.00017 -0.00197 -0.00142 -0.00395 2.15983 A6 1.98208 0.00091 -0.00096 0.00481 0.00275 1.98483 A7 2.13064 -0.00087 0.00130 -0.00880 -0.00850 2.12213 A8 2.11532 0.00018 0.01059 -0.00401 0.00621 2.12153 A9 2.03277 -0.00161 -0.01158 -0.00363 -0.01558 2.01719 A10 2.13501 0.00144 0.00112 0.00832 0.00908 2.14409 A11 2.17368 0.00039 0.00136 0.00223 0.00348 2.17716 A12 2.13669 -0.00010 0.00081 -0.00060 0.00010 2.13679 A13 1.97280 -0.00028 -0.00217 -0.00161 -0.00357 1.96924 A14 2.10820 0.00026 -0.00003 0.00153 0.00152 2.10972 A15 2.18966 0.00037 0.00546 0.00015 0.00562 2.19529 A16 1.98525 -0.00063 -0.00545 -0.00152 -0.00708 1.97817 A17 2.07007 -0.00189 -0.00230 -0.00860 -0.01106 2.05901 A18 2.10622 0.00131 0.00407 0.00481 0.00909 2.11531 A19 2.10679 0.00058 -0.00181 0.00365 0.00167 2.10846 A20 2.10345 -0.00037 0.00164 -0.00256 -0.00087 2.10258 A21 2.07105 0.00018 -0.00025 0.00081 0.00053 2.07157 A22 2.10851 0.00018 -0.00142 0.00168 0.00023 2.10874 D1 2.95363 -0.00204 -0.01321 -0.06891 -0.08200 2.87163 D2 -0.20116 -0.00092 -0.02835 -0.01171 -0.04018 -0.24134 D3 -3.10637 0.00019 0.00479 0.00624 0.01114 -3.09523 D4 0.02899 0.00028 0.00460 0.01097 0.01563 0.04462 D5 0.01321 0.00000 0.00139 -0.00087 0.00056 0.01377 D6 -3.13462 0.00010 0.00120 0.00387 0.00505 -3.12957 D7 3.13707 -0.00027 0.00024 -0.01379 -0.01361 3.12346 D8 -0.01637 -0.00006 -0.00476 -0.00031 -0.00510 -0.02147 D9 0.01763 -0.00009 0.00366 -0.00663 -0.00297 0.01466 D10 -3.13581 0.00012 -0.00134 0.00685 0.00553 -3.13028 D11 3.12074 -0.00034 -0.00266 -0.01420 -0.01683 3.10391 D12 -0.01477 -0.00044 -0.00248 -0.01883 -0.02121 -0.03598 D13 0.10128 0.00094 0.01680 0.03547 0.05239 0.15368 D14 -3.03422 0.00084 0.01699 0.03083 0.04801 -2.98621 D15 3.11590 0.00010 -0.00383 0.00580 0.00192 3.11783 D16 -0.01076 0.00035 0.00101 0.01620 0.01720 0.00644 D17 -0.15786 -0.00115 -0.02499 -0.04698 -0.07176 -0.22963 D18 2.99865 -0.00090 -0.02015 -0.03659 -0.05648 2.94217 D19 -0.51260 -0.00089 -0.00055 -0.04150 -0.04214 -0.55474 D20 2.61407 -0.00114 -0.00539 -0.05189 -0.05729 2.55677 D21 2.61563 0.00023 -0.01606 0.01630 0.00025 2.61588 D22 -0.54089 -0.00001 -0.02090 0.00591 -0.01490 -0.55579 D23 3.11693 0.00018 -0.00258 0.01046 0.00782 3.12475 D24 -0.00459 0.00027 -0.00095 0.01415 0.01320 0.00861 D25 -0.01216 -0.00004 0.00268 -0.00377 -0.00114 -0.01331 D26 -3.13369 0.00005 0.00432 -0.00008 0.00424 -3.12945 D27 0.02476 -0.00009 -0.00104 -0.00361 -0.00467 0.02009 D28 -3.13734 -0.00018 -0.00269 -0.00739 -0.01016 3.13569 D29 -3.10160 0.00019 0.00391 0.00711 0.01115 -3.09044 D30 0.01950 0.00010 0.00225 0.00332 0.00566 0.02515 Item Value Threshold Converged? Maximum Force 0.006007 0.002500 NO RMS Force 0.001256 0.001667 YES Maximum Displacement 0.145237 0.010000 NO RMS Displacement 0.034667 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.236255 0.000000 3 O 4.937624 5.819808 0.000000 4 O 5.916510 5.230067 4.593743 0.000000 5 N 4.916491 5.012641 2.305695 2.288718 0.000000 6 N 2.828269 3.545872 2.293467 4.028804 2.323230 7 C 1.359311 1.201540 4.776460 4.875135 4.221330 8 C 4.199825 4.795645 1.213443 3.597465 1.387420 9 C 4.815430 4.368665 3.628134 1.216277 1.412588 10 C 2.428358 2.385105 3.566155 3.580197 2.714261 11 C 3.604233 2.917480 4.079349 2.390830 2.405798 12 H 0.975216 3.021885 4.317310 5.751931 4.510587 13 H 5.900458 6.016279 2.517038 2.488573 1.016583 14 H 2.624225 3.775169 2.466445 5.031123 3.217766 15 H 3.935422 2.702050 5.162941 2.698246 3.396502 6 7 8 9 10 6 N 0.000000 7 C 2.484324 0.000000 8 C 1.401352 3.808587 0.000000 9 C 2.814364 3.843187 2.520534 0.000000 10 C 1.388561 1.509246 2.460478 2.445896 0.000000 11 C 2.386168 2.487655 2.866564 1.466580 1.350276 12 H 2.434284 1.934775 3.686901 4.617140 2.415830 13 H 3.238669 5.237717 2.042175 2.072501 3.730836 14 H 1.014059 2.680504 2.033594 3.818150 2.105135 15 H 3.372967 2.703441 3.950217 2.202548 2.120615 11 12 13 14 15 11 C 0.000000 12 H 3.619322 0.000000 13 H 3.326522 5.439044 0.000000 14 H 3.300939 2.201610 4.045068 0.000000 15 H 1.083659 4.143244 4.238638 4.209556 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.817050 0.885005 0.542253 2 8 0 -2.839029 -1.080790 -0.523581 3 8 0 1.837392 2.366417 -0.180045 4 8 0 2.221046 -2.196576 0.186535 5 7 0 2.005984 0.076971 0.034997 6 7 0 -0.074167 1.100949 -0.112779 7 6 0 -2.207013 -0.171727 -0.056828 8 6 0 1.316297 1.274082 -0.092246 9 6 0 1.483420 -1.234195 0.091351 10 6 0 -0.698137 -0.138297 -0.057733 11 6 0 0.018886 -1.279223 0.028362 12 1 0 -2.179868 1.399745 1.071486 13 1 0 3.018922 0.157499 0.065204 14 1 0 -0.586813 1.943840 -0.347395 15 1 0 -0.474556 -2.242820 0.076445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7087440 0.8665840 0.5910197 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.8770297354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.367368579 A.U. after 13 cycles Convg = 0.5761D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002160866 RMS 0.000835713 Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 1.78D-01 DXMaxT set to 6.11D-01 Eigenvalues --- 0.01508 0.02537 0.02589 0.02627 0.02654 Eigenvalues --- 0.02662 0.02735 0.02839 0.02848 0.02858 Eigenvalues --- 0.03544 0.04613 0.15167 0.15991 0.15999 Eigenvalues --- 0.16093 0.21674 0.23509 0.23839 0.24273 Eigenvalues --- 0.25000 0.25045 0.25126 0.25992 0.47744 Eigenvalues --- 0.48303 0.49450 0.51801 0.56730 0.60035 Eigenvalues --- 0.61077 0.61621 0.62678 0.67367 0.77257 Eigenvalues --- 0.84162 0.94725 0.95246 1.016001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.84872 0.49489 -0.40697 0.05336 0.00999 Cosine: 0.533 > 0.500 Length: 1.588 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01176614 RMS(Int)= 0.00026532 Iteration 2 RMS(Cart)= 0.00017721 RMS(Int)= 0.00017438 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017438 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56873 -0.00016 0.00313 0.00205 0.00518 2.57390 R2 1.84289 -0.00195 0.00092 -0.00089 0.00004 1.84293 R3 2.27058 0.00043 -0.00100 0.00002 -0.00099 2.26959 R4 2.29308 0.00094 -0.00318 0.00330 0.00013 2.29320 R5 2.29843 0.00069 -0.00375 0.00302 -0.00073 2.29770 R6 2.62184 -0.00216 0.00005 -0.00164 -0.00164 2.62020 R7 2.66940 -0.00054 0.00072 0.00242 0.00303 2.67244 R8 1.92106 -0.00187 0.00017 -0.00137 -0.00121 1.91986 R9 2.64817 -0.00072 0.00163 0.00073 0.00244 2.65061 R10 2.62400 -0.00202 -0.00176 -0.00165 -0.00330 2.62070 R11 1.91629 -0.00148 0.00016 -0.00077 -0.00061 1.91568 R12 2.85206 -0.00171 0.00293 0.00101 0.00395 2.85601 R13 2.77143 -0.00177 0.00141 -0.00165 -0.00030 2.77113 R14 2.55165 -0.00003 -0.00082 0.00073 -0.00004 2.55161 R15 2.04782 -0.00164 -0.00035 -0.00083 -0.00118 2.04664 A1 1.93508 0.00008 0.00099 -0.00572 -0.00473 1.93035 A2 2.24036 -0.00037 -0.00169 0.00250 0.00073 2.24110 A3 2.01495 0.00023 0.00143 -0.00174 -0.00028 2.01467 A4 2.02745 0.00013 0.00025 -0.00093 -0.00067 2.02678 A5 2.15983 -0.00026 -0.00236 0.00006 -0.00267 2.15716 A6 1.98483 0.00098 0.00212 0.00209 0.00337 1.98820 A7 2.12213 -0.00085 0.00014 -0.00822 -0.00875 2.11338 A8 2.12153 0.00000 0.00700 -0.00440 0.00245 2.12397 A9 2.01719 -0.00101 -0.00617 -0.00158 -0.00791 2.00928 A10 2.14409 0.00107 -0.00063 0.00651 0.00573 2.14982 A11 2.17716 -0.00030 -0.00216 0.00267 0.00045 2.17761 A12 2.13679 -0.00005 -0.00042 0.00035 -0.00013 2.13666 A13 1.96924 0.00035 0.00258 -0.00302 -0.00033 1.96891 A14 2.10972 -0.00043 -0.00204 0.00139 -0.00060 2.10912 A15 2.19529 -0.00016 0.00228 -0.00137 0.00097 2.19625 A16 1.97817 0.00059 -0.00028 -0.00000 -0.00037 1.97780 A17 2.05901 -0.00122 -0.00096 -0.00643 -0.00755 2.05145 A18 2.11531 0.00049 0.00145 0.00314 0.00476 2.12007 A19 2.10846 0.00072 -0.00048 0.00297 0.00231 2.11078 A20 2.10258 -0.00081 0.00034 -0.00305 -0.00265 2.09994 A21 2.07157 0.00034 0.00048 0.00063 0.00108 2.07266 A22 2.10874 0.00047 -0.00083 0.00244 0.00157 2.11031 D1 2.87163 0.00105 0.00376 -0.00147 0.00226 2.87389 D2 -0.24134 -0.00116 -0.01971 -0.02203 -0.04172 -0.28306 D3 -3.09523 0.00023 0.00246 0.00668 0.00929 -3.08594 D4 0.04462 0.00027 0.00175 0.01036 0.01219 0.05680 D5 0.01377 0.00006 0.00130 0.00020 0.00157 0.01534 D6 -3.12957 0.00011 0.00060 0.00388 0.00447 -3.12510 D7 3.12346 0.00000 0.00322 -0.00732 -0.00417 3.11930 D8 -0.02147 -0.00017 -0.00371 -0.00258 -0.00630 -0.02778 D9 0.01466 0.00017 0.00437 -0.00079 0.00359 0.01825 D10 -3.13028 -0.00000 -0.00255 0.00395 0.00145 -3.12882 D11 3.10391 -0.00036 -0.00011 -0.01463 -0.01477 3.08915 D12 -0.03598 -0.00040 0.00059 -0.01821 -0.01759 -0.05357 D13 0.15368 0.00047 0.00637 0.02137 0.02799 0.18167 D14 -2.98621 0.00043 0.00706 0.01778 0.02517 -2.96104 D15 3.11783 0.00011 -0.00327 0.00719 0.00382 3.12164 D16 0.00644 0.00043 -0.00061 0.01904 0.01837 0.02480 D17 -0.22963 -0.00058 -0.01052 -0.03036 -0.04056 -0.27019 D18 2.94217 -0.00026 -0.00786 -0.01851 -0.02601 2.91616 D19 -0.55474 0.00139 0.00792 0.01670 0.02460 -0.53014 D20 2.55677 0.00107 0.00524 0.00489 0.01018 2.56695 D21 2.61588 -0.00083 -0.01605 -0.00395 -0.02004 2.59584 D22 -0.55579 -0.00115 -0.01873 -0.01576 -0.03447 -0.59025 D23 3.12475 -0.00000 -0.00381 0.00667 0.00280 3.12754 D24 0.00861 -0.00005 -0.00305 0.00567 0.00263 0.01123 D25 -0.01331 0.00018 0.00347 0.00164 0.00506 -0.00824 D26 -3.12945 0.00013 0.00423 0.00064 0.00489 -3.12455 D27 0.02009 -0.00032 -0.00156 -0.00958 -0.01114 0.00895 D28 3.13569 -0.00027 -0.00232 -0.00859 -0.01098 3.12471 D29 -3.09044 0.00005 0.00112 0.00278 0.00407 -3.08638 D30 0.02515 0.00009 0.00036 0.00377 0.00423 0.02938 Item Value Threshold Converged? Maximum Force 0.002161 0.002500 YES RMS Force 0.000836 0.001667 YES Maximum Displacement 0.036290 0.010000 NO RMS Displacement 0.011746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.239766 0.000000 3 O 4.914529 5.812765 0.000000 4 O 5.916425 5.250749 4.593786 0.000000 5 N 4.903064 5.019374 2.305244 2.289432 0.000000 6 N 2.806022 3.539836 2.294599 4.029719 2.323335 7 C 1.362051 1.201017 4.772107 4.878319 4.219766 8 C 4.180678 4.793523 1.213510 3.597525 1.386552 9 C 4.812012 4.383773 3.629363 1.215892 1.414192 10 C 2.426374 2.390206 3.564125 3.578665 2.711124 11 C 3.606842 2.934718 4.080784 2.390935 2.406698 12 H 0.975234 3.022369 4.302315 5.739089 4.492367 13 H 5.885644 6.022717 2.516141 2.488498 1.015944 14 H 2.596660 3.750026 2.472483 5.028271 3.217230 15 H 3.945118 2.729150 5.163745 2.699552 3.397393 6 7 8 9 10 6 N 0.000000 7 C 2.479021 0.000000 8 C 1.402642 3.805401 0.000000 9 C 2.815748 3.844772 2.521649 0.000000 10 C 1.386812 1.511335 2.458321 2.443887 0.000000 11 C 2.387808 2.491110 2.868060 1.466420 1.350253 12 H 2.416289 1.934174 3.670545 4.604035 2.411361 13 H 3.238302 5.235497 2.040719 2.073019 3.727046 14 H 1.013735 2.667255 2.036646 3.815815 2.098273 15 H 3.373509 2.708820 3.951081 2.202582 2.121000 11 12 13 14 15 11 C 0.000000 12 H 3.611609 0.000000 13 H 3.326484 5.419624 0.000000 14 H 3.296676 2.198585 4.045144 0.000000 15 H 1.083035 4.137850 4.238836 4.203448 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.807318 0.883490 0.543415 2 8 0 -2.844396 -1.079809 -0.533913 3 8 0 1.818114 2.374172 -0.188589 4 8 0 2.238270 -2.185182 0.183737 5 7 0 2.004000 0.087431 0.035935 6 7 0 -0.084902 1.094978 -0.102713 7 6 0 -2.206034 -0.186889 -0.046441 8 6 0 1.305678 1.278295 -0.093345 9 6 0 1.492074 -1.229718 0.090608 10 6 0 -0.695192 -0.149453 -0.055954 11 6 0 0.027947 -1.286391 0.031366 12 1 0 -2.168026 1.379025 1.088238 13 1 0 3.015765 0.175620 0.062348 14 1 0 -0.607071 1.924700 -0.360705 15 1 0 -0.458557 -2.252630 0.082953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7085877 0.8670655 0.5915481 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.9323100931 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.367519957 A.U. after 12 cycles Convg = 0.4572D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002536472 RMS 0.000681246 Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.27D-01 RLast= 9.86D-02 DXMaxT set to 6.11D-01 Eigenvalues --- 0.01175 0.02538 0.02589 0.02628 0.02658 Eigenvalues --- 0.02696 0.02729 0.02839 0.02858 0.02864 Eigenvalues --- 0.03821 0.06006 0.15370 0.15966 0.15998 Eigenvalues --- 0.16049 0.22973 0.23414 0.23875 0.24375 Eigenvalues --- 0.24978 0.25087 0.25193 0.25975 0.48248 Eigenvalues --- 0.48993 0.49802 0.52703 0.56618 0.60259 Eigenvalues --- 0.61079 0.61569 0.62677 0.63904 0.76651 Eigenvalues --- 0.84089 0.94901 0.95097 1.015931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.19734 -0.03722 -0.24852 0.04725 0.04728 DIIS coeff's: -0.00613 Cosine: 0.673 > 0.620 Length: 1.999 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00436526 RMS(Int)= 0.00009696 Iteration 2 RMS(Cart)= 0.00004191 RMS(Int)= 0.00008857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008857 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57390 -0.00165 -0.00191 0.00053 -0.00138 2.57252 R2 1.84293 -0.00185 -0.00253 -0.00043 -0.00296 1.83997 R3 2.26959 0.00041 0.00131 -0.00037 0.00094 2.27054 R4 2.29320 0.00061 0.00124 0.00003 0.00127 2.29447 R5 2.29770 0.00103 0.00084 0.00075 0.00160 2.29930 R6 2.62020 -0.00172 -0.00303 -0.00084 -0.00389 2.61632 R7 2.67244 -0.00126 -0.00187 -0.00004 -0.00194 2.67050 R8 1.91986 -0.00131 -0.00286 0.00004 -0.00282 1.91703 R9 2.65061 -0.00104 -0.00197 0.00044 -0.00152 2.64909 R10 2.62070 -0.00064 -0.00298 0.00117 -0.00178 2.61891 R11 1.91568 -0.00106 -0.00257 0.00039 -0.00218 1.91350 R12 2.85601 -0.00254 -0.00318 -0.00171 -0.00488 2.85113 R13 2.77113 -0.00168 -0.00338 -0.00081 -0.00420 2.76694 R14 2.55161 -0.00005 0.00111 -0.00064 0.00048 2.55209 R15 2.04664 -0.00118 -0.00335 0.00030 -0.00305 2.04359 A1 1.93035 0.00043 0.00361 -0.00007 0.00354 1.93389 A2 2.24110 -0.00034 -0.00262 0.00042 -0.00225 2.23885 A3 2.01467 0.00025 0.00140 0.00014 0.00156 2.01622 A4 2.02678 0.00009 0.00115 -0.00079 0.00037 2.02715 A5 2.15716 -0.00021 -0.00110 -0.00075 -0.00197 2.15518 A6 1.98820 0.00043 0.00337 -0.00168 0.00145 1.98966 A7 2.11338 -0.00033 -0.00491 -0.00197 -0.00695 2.10643 A8 2.12397 -0.00053 -0.00261 0.00145 -0.00115 2.12282 A9 2.00928 0.00047 0.00088 -0.00057 0.00031 2.00960 A10 2.14982 0.00007 0.00172 -0.00084 0.00088 2.15070 A11 2.17761 -0.00036 -0.00132 0.00002 -0.00130 2.17632 A12 2.13666 -0.00010 -0.00094 0.00033 -0.00061 2.13605 A13 1.96891 0.00046 0.00226 -0.00036 0.00190 1.97081 A14 2.10912 -0.00050 -0.00076 -0.00125 -0.00200 2.10711 A15 2.19625 -0.00013 -0.00187 0.00118 -0.00067 2.19558 A16 1.97780 0.00063 0.00264 0.00004 0.00264 1.98044 A17 2.05145 -0.00015 -0.00274 -0.00016 -0.00293 2.04853 A18 2.12007 -0.00023 0.00055 0.00030 0.00086 2.12093 A19 2.11078 0.00038 0.00206 -0.00018 0.00184 2.11262 A20 2.09994 -0.00033 -0.00188 -0.00009 -0.00197 2.09796 A21 2.07266 0.00010 0.00083 -0.00024 0.00058 2.07324 A22 2.11031 0.00022 0.00105 0.00042 0.00146 2.11178 D1 2.87389 -0.00024 -0.00604 -0.00140 -0.00746 2.86643 D2 -0.28306 0.00016 -0.00502 0.00085 -0.00415 -0.28721 D3 -3.08594 0.00024 0.00184 0.00968 0.01162 -3.07432 D4 0.05680 0.00024 0.00329 0.00921 0.01255 0.06935 D5 0.01534 0.00006 0.00000 0.00247 0.00253 0.01787 D6 -3.12510 0.00006 0.00146 0.00200 0.00346 -3.12163 D7 3.11930 -0.00005 -0.00249 -0.00069 -0.00318 3.11612 D8 -0.02778 -0.00014 -0.00053 -0.00675 -0.00729 -0.03507 D9 0.01825 0.00013 -0.00064 0.00654 0.00594 0.02419 D10 -3.12882 0.00004 0.00131 0.00048 0.00182 -3.12700 D11 3.08915 -0.00030 -0.00485 -0.01078 -0.01573 3.07342 D12 -0.05357 -0.00030 -0.00626 -0.01032 -0.01663 -0.07020 D13 0.18167 0.00029 0.00755 0.01022 0.01805 0.19972 D14 -2.96104 0.00029 0.00614 0.01068 0.01714 -2.94390 D15 3.12164 0.00024 0.00269 0.00881 0.01143 3.13307 D16 0.02480 0.00027 0.00672 0.01007 0.01670 0.04151 D17 -0.27019 -0.00029 -0.01011 -0.01358 -0.02338 -0.29357 D18 2.91616 -0.00026 -0.00608 -0.01231 -0.01811 2.89805 D19 -0.53014 -0.00002 -0.00039 0.00734 0.00697 -0.52317 D20 2.56695 -0.00006 -0.00438 0.00609 0.00170 2.56865 D21 2.59584 0.00038 0.00066 0.00965 0.01032 2.60616 D22 -0.59025 0.00033 -0.00333 0.00841 0.00505 -0.58520 D23 3.12754 0.00000 0.00251 -0.00143 0.00107 3.12862 D24 0.01123 -0.00008 0.00284 -0.00545 -0.00257 0.00867 D25 -0.00824 0.00009 0.00045 0.00499 0.00544 -0.00280 D26 -3.12455 0.00001 0.00078 0.00098 0.00180 -3.12275 D27 0.00895 -0.00017 -0.00344 -0.00695 -0.01032 -0.00137 D28 3.12471 -0.00009 -0.00377 -0.00286 -0.00661 3.11809 D29 -3.08638 -0.00012 0.00078 -0.00564 -0.00473 -3.09111 D30 0.02938 -0.00005 0.00045 -0.00155 -0.00103 0.02836 Item Value Threshold Converged? Maximum Force 0.002536 0.002500 NO RMS Force 0.000681 0.001667 YES Maximum Displacement 0.021675 0.010000 NO RMS Displacement 0.004378 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.238826 0.000000 3 O 4.908637 5.807805 0.000000 4 O 5.913881 5.249015 4.589971 0.000000 5 N 4.898027 5.016914 2.303196 2.287944 0.000000 6 N 2.797759 3.537878 2.294073 4.027653 2.322418 7 C 1.361320 1.201516 4.766074 4.875748 4.215528 8 C 4.174140 4.789025 1.214182 3.593700 1.384495 9 C 4.807609 4.380486 3.625697 1.216738 1.413167 10 C 2.423783 2.388847 3.561779 3.576666 2.709542 11 C 3.605854 2.934309 4.078966 2.389242 2.406065 12 H 0.973669 3.021586 4.303361 5.740412 4.492140 13 H 5.879643 6.018419 2.514088 2.485733 1.014450 14 H 2.588356 3.740804 2.473703 5.022112 3.214184 15 H 3.946361 2.730970 5.160302 2.696976 3.395075 6 7 8 9 10 6 N 0.000000 7 C 2.473788 0.000000 8 C 1.401837 3.799245 0.000000 9 C 2.812919 3.840421 2.517504 0.000000 10 C 1.385869 1.508751 2.455478 2.440771 0.000000 11 C 2.387778 2.490331 2.865756 1.464200 1.350506 12 H 2.411433 1.934623 3.669890 4.604045 2.413128 13 H 3.236319 5.229785 2.038671 2.071149 3.723940 14 H 1.012581 2.657231 2.035957 3.808887 2.092467 15 H 3.372216 2.710429 3.947168 2.199636 2.120740 11 12 13 14 15 11 C 0.000000 12 H 3.614012 0.000000 13 H 3.324001 5.418975 0.000000 14 H 3.291628 2.199459 4.041782 0.000000 15 H 1.081419 4.140793 4.234625 4.197059 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.804924 0.882770 0.539445 2 8 0 -2.841941 -1.081833 -0.533545 3 8 0 1.813869 2.373498 -0.194851 4 8 0 2.240691 -2.181100 0.181036 5 7 0 2.002515 0.089962 0.038790 6 7 0 -0.087525 1.094099 -0.091853 7 6 0 -2.202970 -0.187545 -0.048152 8 6 0 1.302306 1.277171 -0.091862 9 6 0 1.491649 -1.226672 0.089092 10 6 0 -0.694671 -0.151132 -0.054361 11 6 0 0.029787 -1.287522 0.033060 12 1 0 -2.171134 1.377646 1.088479 13 1 0 3.012821 0.178654 0.061682 14 1 0 -0.611235 1.916389 -0.365512 15 1 0 -0.453543 -2.253606 0.083462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7114720 0.8684997 0.5924499 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.3452622253 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.367601676 A.U. after 11 cycles Convg = 0.6965D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001245612 RMS 0.000281026 Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.08D+00 RLast= 5.94D-02 DXMaxT set to 6.11D-01 Eigenvalues --- 0.00837 0.02474 0.02538 0.02603 0.02645 Eigenvalues --- 0.02714 0.02796 0.02839 0.02855 0.02925 Eigenvalues --- 0.03753 0.06204 0.15410 0.15946 0.15993 Eigenvalues --- 0.16038 0.21979 0.23607 0.23729 0.24795 Eigenvalues --- 0.24987 0.25169 0.25651 0.25971 0.40959 Eigenvalues --- 0.48285 0.49302 0.51463 0.57210 0.60013 Eigenvalues --- 0.61046 0.61632 0.62691 0.66261 0.75069 Eigenvalues --- 0.85615 0.94637 0.95133 1.016451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.43568 -0.33239 -0.10287 -0.05703 0.07487 DIIS coeff's: -0.02447 0.00621 Cosine: 0.958 > 0.500 Length: 0.998 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00497674 RMS(Int)= 0.00005839 Iteration 2 RMS(Cart)= 0.00004305 RMS(Int)= 0.00004419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57252 -0.00111 -0.00127 -0.00013 -0.00140 2.57112 R2 1.83997 -0.00040 -0.00187 0.00017 -0.00170 1.83827 R3 2.27054 -0.00003 0.00028 0.00001 0.00029 2.27083 R4 2.29447 -0.00004 0.00095 -0.00052 0.00042 2.29490 R5 2.29930 0.00026 0.00113 -0.00030 0.00083 2.30013 R6 2.61632 -0.00027 -0.00204 -0.00020 -0.00224 2.61407 R7 2.67050 -0.00052 -0.00105 -0.00047 -0.00153 2.66897 R8 1.91703 -0.00005 -0.00164 0.00042 -0.00122 1.91581 R9 2.64909 -0.00020 -0.00100 0.00051 -0.00047 2.64861 R10 2.61891 0.00069 -0.00093 0.00159 0.00067 2.61959 R11 1.91350 0.00007 -0.00130 0.00066 -0.00064 1.91286 R12 2.85113 -0.00125 -0.00277 -0.00149 -0.00425 2.84687 R13 2.76694 -0.00038 -0.00230 -0.00030 -0.00261 2.76433 R14 2.55209 -0.00012 0.00016 -0.00013 0.00004 2.55212 R15 2.04359 -0.00007 -0.00157 0.00021 -0.00135 2.04223 A1 1.93389 -0.00009 0.00045 -0.00026 0.00019 1.93409 A2 2.23885 -0.00001 -0.00045 -0.00090 -0.00139 2.23746 A3 2.01622 0.00006 0.00031 0.00084 0.00113 2.01736 A4 2.02715 -0.00005 -0.00001 -0.00024 -0.00028 2.02688 A5 2.15518 -0.00007 -0.00064 -0.00103 -0.00185 2.15334 A6 1.98966 -0.00010 0.00033 -0.00213 -0.00201 1.98765 A7 2.10643 0.00009 -0.00354 -0.00103 -0.00478 2.10165 A8 2.12282 -0.00035 -0.00165 0.00016 -0.00149 2.12133 A9 2.00960 0.00048 0.00054 0.00089 0.00143 2.01102 A10 2.15070 -0.00014 0.00112 -0.00107 0.00005 2.15075 A11 2.17632 -0.00001 -0.00013 -0.00036 -0.00050 2.17582 A12 2.13605 -0.00006 -0.00012 -0.00057 -0.00071 2.13535 A13 1.97081 0.00008 0.00025 0.00093 0.00119 1.97201 A14 2.10711 -0.00010 -0.00060 -0.00035 -0.00095 2.10616 A15 2.19558 -0.00011 -0.00047 0.00004 -0.00043 2.19515 A16 1.98044 0.00022 0.00107 0.00038 0.00142 1.98186 A17 2.04853 0.00035 -0.00165 0.00124 -0.00041 2.04811 A18 2.12093 -0.00032 0.00048 -0.00067 -0.00017 2.12077 A19 2.11262 -0.00003 0.00103 -0.00053 0.00049 2.11311 A20 2.09796 0.00010 -0.00111 0.00067 -0.00045 2.09752 A21 2.07324 -0.00004 0.00022 -0.00009 0.00014 2.07338 A22 2.11178 -0.00005 0.00092 -0.00059 0.00034 2.11212 D1 2.86643 0.00002 -0.00219 0.00012 -0.00209 2.86434 D2 -0.28721 0.00012 -0.00226 -0.00113 -0.00338 -0.29059 D3 -3.07432 0.00013 0.00544 0.00646 0.01190 -3.06242 D4 0.06935 0.00019 0.00613 0.00902 0.01515 0.08450 D5 0.01787 -0.00003 0.00104 -0.00139 -0.00035 0.01753 D6 -3.12163 0.00002 0.00173 0.00117 0.00290 -3.11873 D7 3.11612 -0.00019 -0.00211 -0.00900 -0.01110 3.10502 D8 -0.03507 -0.00004 -0.00314 -0.00220 -0.00534 -0.04041 D9 0.02419 -0.00002 0.00229 -0.00113 0.00116 0.02535 D10 -3.12700 0.00012 0.00127 0.00566 0.00693 -3.12008 D11 3.07342 -0.00017 -0.00796 -0.00794 -0.01589 3.05753 D12 -0.07020 -0.00022 -0.00863 -0.01044 -0.01905 -0.08926 D13 0.19972 0.00015 0.00877 0.00941 0.01816 0.21788 D14 -2.94390 0.00010 0.00810 0.00692 0.01500 -2.92890 D15 3.13307 0.00016 0.00575 0.00639 0.01214 -3.13797 D16 0.04151 0.00012 0.00874 0.00534 0.01407 0.05558 D17 -0.29357 -0.00021 -0.01139 -0.01223 -0.02360 -0.31717 D18 2.89805 -0.00025 -0.00840 -0.01328 -0.02167 2.87638 D19 -0.52317 0.00009 0.00506 0.00603 0.01111 -0.51206 D20 2.56865 0.00012 0.00208 0.00708 0.00916 2.57781 D21 2.60616 0.00019 0.00501 0.00477 0.00978 2.61594 D22 -0.58520 0.00022 0.00203 0.00581 0.00783 -0.57737 D23 3.12862 0.00007 0.00119 0.00328 0.00447 3.13308 D24 0.00867 0.00006 -0.00066 0.00330 0.00265 0.01132 D25 -0.00280 -0.00008 0.00229 -0.00392 -0.00164 -0.00444 D26 -3.12275 -0.00010 0.00044 -0.00390 -0.00346 -3.12621 D27 -0.00137 0.00004 -0.00514 0.00245 -0.00269 -0.00405 D28 3.11809 0.00006 -0.00326 0.00243 -0.00083 3.11727 D29 -3.09111 -0.00001 -0.00196 0.00131 -0.00065 -3.09176 D30 0.02836 0.00001 -0.00008 0.00129 0.00120 0.02956 Item Value Threshold Converged? Maximum Force 0.001246 0.002500 YES RMS Force 0.000281 0.001667 YES Maximum Displacement 0.024302 0.010000 NO RMS Displacement 0.004986 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.237368 0.000000 3 O 4.907938 5.804563 0.000000 4 O 5.914464 5.244214 4.587307 0.000000 5 N 4.896880 5.014197 2.302023 2.286979 0.000000 6 N 2.793599 3.538057 2.293599 4.026801 2.322139 7 C 1.360577 1.201669 4.763229 4.873012 4.212862 8 C 4.172708 4.786131 1.214406 3.591238 1.383308 9 C 4.806429 4.376169 3.623147 1.217175 1.412359 10 C 2.422323 2.386966 3.560609 3.575628 2.709086 11 C 3.606508 2.931069 4.077118 2.388105 2.405353 12 H 0.972771 3.019711 4.306308 5.744813 4.493611 13 H 5.878780 6.014419 2.513340 2.483705 1.013806 14 H 2.586881 3.737956 2.472322 5.017333 3.211362 15 H 3.948681 2.726867 5.157667 2.695244 3.393560 6 7 8 9 10 6 N 0.000000 7 C 2.471825 0.000000 8 C 1.401586 3.796279 0.000000 9 C 2.811634 3.837004 2.514861 0.000000 10 C 1.386225 1.506500 2.454350 2.439263 0.000000 11 C 2.387995 2.488700 2.863960 1.462821 1.350525 12 H 2.406318 1.933416 3.671262 4.605885 2.413271 13 H 3.235701 5.226491 2.037803 2.069741 3.722778 14 H 1.012244 2.654251 2.034190 3.804010 2.089751 15 H 3.371937 2.709687 3.944659 2.197897 2.120358 11 12 13 14 15 11 C 0.000000 12 H 3.617346 0.000000 13 H 3.322237 5.421583 0.000000 14 H 3.288054 2.200682 4.038779 0.000000 15 H 1.080703 4.145892 4.231919 4.192960 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.805985 0.883379 0.532183 2 8 0 -2.838591 -1.084687 -0.531523 3 8 0 1.812733 2.372120 -0.201948 4 8 0 2.241060 -2.179498 0.175805 5 7 0 2.001678 0.091108 0.044212 6 7 0 -0.088535 1.095046 -0.080075 7 6 0 -2.200900 -0.188236 -0.048061 8 6 0 1.301237 1.276334 -0.090556 9 6 0 1.490826 -1.224799 0.090870 10 6 0 -0.694858 -0.151214 -0.051266 11 6 0 0.030496 -1.287309 0.032792 12 1 0 -2.176038 1.380009 1.082463 13 1 0 3.011505 0.178966 0.062437 14 1 0 -0.610662 1.912396 -0.369832 15 1 0 -0.451359 -2.253624 0.077172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7134492 0.8694417 0.5928751 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.6042402990 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.367633471 A.U. after 11 cycles Convg = 0.6715D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000988090 RMS 0.000237451 Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 6.03D-02 DXMaxT set to 6.11D-01 Eigenvalues --- 0.00604 0.02238 0.02539 0.02603 0.02655 Eigenvalues --- 0.02734 0.02821 0.02833 0.02864 0.03182 Eigenvalues --- 0.03671 0.06266 0.15200 0.15977 0.15994 Eigenvalues --- 0.16286 0.21782 0.23578 0.23880 0.24630 Eigenvalues --- 0.25032 0.25106 0.25513 0.26157 0.43355 Eigenvalues --- 0.48298 0.49412 0.51337 0.56957 0.60486 Eigenvalues --- 0.61047 0.61653 0.62743 0.71387 0.77949 Eigenvalues --- 0.88018 0.94865 0.96080 1.018691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.363 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46360 -0.21306 -0.45868 0.12190 0.17645 DIIS coeff's: -0.09023 Cosine: 0.613 > 0.500 Length: 1.987 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00497500 RMS(Int)= 0.00004682 Iteration 2 RMS(Cart)= 0.00002338 RMS(Int)= 0.00004251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57112 -0.00050 -0.00042 -0.00075 -0.00117 2.56994 R2 1.83827 0.00051 -0.00035 0.00031 -0.00005 1.83822 R3 2.27083 0.00020 0.00004 0.00025 0.00029 2.27112 R4 2.29490 -0.00021 -0.00037 0.00023 -0.00014 2.29475 R5 2.30013 -0.00011 0.00008 0.00001 0.00009 2.30022 R6 2.61407 0.00058 -0.00066 0.00064 -0.00003 2.61405 R7 2.66897 -0.00001 -0.00080 0.00008 -0.00074 2.66823 R8 1.91581 0.00050 0.00002 0.00024 0.00027 1.91608 R9 2.64861 0.00033 0.00004 0.00053 0.00058 2.64919 R10 2.61959 0.00099 0.00118 0.00094 0.00214 2.62173 R11 1.91286 0.00053 0.00026 0.00036 0.00062 1.91348 R12 2.84687 -0.00019 -0.00214 -0.00020 -0.00234 2.84453 R13 2.76433 0.00045 -0.00078 0.00055 -0.00025 2.76408 R14 2.55212 -0.00005 -0.00029 0.00014 -0.00015 2.55198 R15 2.04223 0.00044 -0.00006 0.00035 0.00028 2.04252 A1 1.93409 -0.00004 0.00101 -0.00167 -0.00066 1.93343 A2 2.23746 0.00011 -0.00084 0.00047 -0.00040 2.23705 A3 2.01736 -0.00006 0.00079 -0.00055 0.00022 2.01757 A4 2.02688 -0.00006 -0.00023 -0.00019 -0.00045 2.02642 A5 2.15334 -0.00000 -0.00099 -0.00002 -0.00108 2.15225 A6 1.98765 -0.00025 -0.00177 -0.00157 -0.00345 1.98420 A7 2.10165 0.00023 -0.00105 -0.00043 -0.00166 2.09999 A8 2.12133 0.00005 0.00084 -0.00139 -0.00056 2.12077 A9 2.01102 0.00016 0.00060 0.00044 0.00104 2.01206 A10 2.15075 -0.00021 -0.00143 0.00096 -0.00046 2.15029 A11 2.17582 0.00010 -0.00058 0.00070 0.00011 2.17593 A12 2.13535 -0.00000 -0.00024 -0.00020 -0.00045 2.13490 A13 1.97201 -0.00010 0.00082 -0.00051 0.00033 1.97234 A14 2.10616 0.00014 -0.00096 0.00134 0.00038 2.10654 A15 2.19515 -0.00010 0.00042 -0.00094 -0.00051 2.19464 A16 1.98186 -0.00004 0.00054 -0.00042 0.00010 1.98197 A17 2.04811 0.00034 0.00098 -0.00002 0.00094 2.04905 A18 2.12077 -0.00021 -0.00053 -0.00022 -0.00071 2.12006 A19 2.11311 -0.00013 -0.00042 0.00015 -0.00028 2.11283 A20 2.09752 0.00023 0.00037 0.00034 0.00071 2.09823 A21 2.07338 -0.00007 -0.00013 0.00005 -0.00008 2.07330 A22 2.11212 -0.00016 -0.00021 -0.00041 -0.00062 2.11150 D1 2.86434 0.00005 0.00019 0.00063 0.00084 2.86518 D2 -0.29059 0.00020 0.00188 0.00112 0.00298 -0.28761 D3 -3.06242 0.00014 0.00683 0.00611 0.01290 -3.04952 D4 0.08450 0.00012 0.00753 0.00551 0.01303 0.09753 D5 0.01753 0.00001 0.00047 0.00047 0.00092 0.01845 D6 -3.11873 -0.00001 0.00117 -0.00013 0.00105 -3.11768 D7 3.10502 0.00000 -0.00384 -0.00077 -0.00460 3.10042 D8 -0.04041 -0.00012 -0.00384 -0.00478 -0.00860 -0.04901 D9 0.02535 0.00013 0.00253 0.00491 0.00741 0.03277 D10 -3.12008 0.00001 0.00253 0.00089 0.00341 -3.11666 D11 3.05753 -0.00008 -0.00750 -0.00446 -0.01191 3.04561 D12 -0.08926 -0.00006 -0.00818 -0.00387 -0.01203 -0.10129 D13 0.21788 -0.00001 0.00714 0.00296 0.00999 0.22787 D14 -2.92890 0.00001 0.00646 0.00355 0.00987 -2.91904 D15 -3.13797 0.00004 0.00650 0.00023 0.00672 -3.13126 D16 0.05558 0.00002 0.00567 0.00213 0.00781 0.06338 D17 -0.31717 -0.00011 -0.00892 -0.00783 -0.01685 -0.33402 D18 2.87638 -0.00013 -0.00974 -0.00593 -0.01576 2.86062 D19 -0.51206 0.00006 0.00526 0.00537 0.01061 -0.50145 D20 2.57781 0.00007 0.00604 0.00347 0.00951 2.58732 D21 2.61594 0.00021 0.00693 0.00585 0.01278 2.62872 D22 -0.57737 0.00023 0.00771 0.00395 0.01168 -0.56569 D23 3.13308 -0.00007 0.00039 -0.00201 -0.00161 3.13147 D24 0.01132 -0.00008 -0.00136 -0.00113 -0.00250 0.00882 D25 -0.00444 0.00006 0.00037 0.00224 0.00263 -0.00182 D26 -3.12621 0.00005 -0.00137 0.00312 0.00174 -3.12448 D27 -0.00405 -0.00001 -0.00139 -0.00120 -0.00262 -0.00668 D28 3.11727 -0.00001 0.00039 -0.00210 -0.00171 3.11556 D29 -3.09176 -0.00005 -0.00224 0.00077 -0.00153 -3.09329 D30 0.02956 -0.00004 -0.00046 -0.00012 -0.00061 0.02895 Item Value Threshold Converged? Maximum Force 0.000988 0.002500 YES RMS Force 0.000237 0.001667 YES Maximum Displacement 0.018178 0.010000 NO RMS Displacement 0.004976 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.236603 0.000000 3 O 4.909433 5.805447 0.000000 4 O 5.915942 5.238655 4.586773 0.000000 5 N 4.897708 5.012955 2.302013 2.286917 0.000000 6 N 2.792184 3.540820 2.293528 4.027306 2.322638 7 C 1.359956 1.201825 4.763402 4.871354 4.212324 8 C 4.173537 4.786807 1.214331 3.590928 1.383293 9 C 4.807889 4.372233 3.622238 1.217221 1.411966 10 C 2.421539 2.385682 3.560826 3.575679 2.709724 11 C 3.607409 2.926644 4.076151 2.387717 2.404997 12 H 0.972746 3.018885 4.305554 5.749217 4.494108 13 H 5.880427 6.012824 2.513655 2.483440 1.013947 14 H 2.589086 3.742403 2.469894 5.015480 3.209891 15 H 3.949910 2.719405 5.156794 2.694630 3.393270 6 7 8 9 10 6 N 0.000000 7 C 2.472410 0.000000 8 C 1.401892 3.796365 0.000000 9 C 2.812086 3.835869 2.514249 0.000000 10 C 1.387359 1.505261 2.454902 2.439579 0.000000 11 C 2.388445 2.487341 2.863361 1.462688 1.350447 12 H 2.399748 1.932425 3.669958 4.609350 2.412105 13 H 3.236362 5.226091 2.038036 2.069218 3.723496 14 H 1.012572 2.656640 2.032516 3.802165 2.090087 15 H 3.372504 2.707944 3.944207 2.197851 2.120049 11 12 13 14 15 11 C 0.000000 12 H 3.620333 0.000000 13 H 3.321824 5.423444 0.000000 14 H 3.286900 2.197353 4.037168 0.000000 15 H 1.080854 4.150619 4.231479 4.192132 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.807597 0.886251 0.524272 2 8 0 -2.836738 -1.088484 -0.525472 3 8 0 1.814741 2.370552 -0.206053 4 8 0 2.238969 -2.180826 0.172737 5 7 0 2.001615 0.090386 0.049268 6 7 0 -0.088018 1.097030 -0.072181 7 6 0 -2.200400 -0.187524 -0.048264 8 6 0 1.302316 1.275956 -0.088232 9 6 0 1.489949 -1.225011 0.088987 10 6 0 -0.695607 -0.150005 -0.049768 11 6 0 0.029694 -1.286279 0.031024 12 1 0 -2.178149 1.388038 1.070385 13 1 0 3.011753 0.176838 0.064578 14 1 0 -0.606664 1.913030 -0.372937 15 1 0 -0.452822 -2.252583 0.072007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7137528 0.8699490 0.5927683 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.6546757572 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -603.367650096 A.U. after 10 cycles Convg = 0.5164D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000587920 RMS 0.000191453 Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 4.69D-02 DXMaxT set to 6.11D-01 Eigenvalues --- 0.00459 0.01925 0.02551 0.02595 0.02684 Eigenvalues --- 0.02740 0.02806 0.02829 0.02864 0.03572 Eigenvalues --- 0.03617 0.06254 0.14898 0.15981 0.15999 Eigenvalues --- 0.16067 0.22226 0.23440 0.23833 0.24374 Eigenvalues --- 0.24969 0.25073 0.25302 0.26461 0.47828 Eigenvalues --- 0.48379 0.49404 0.51209 0.56226 0.60516 Eigenvalues --- 0.61071 0.61565 0.62690 0.65411 0.76745 Eigenvalues --- 0.83623 0.94965 0.95712 1.023991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.467 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.42000 -0.10364 -0.49861 0.08549 0.06394 DIIS coeff's: 0.07544 -0.04263 Cosine: 0.608 > 0.500 Length: 1.823 GDIIS step was calculated using 7 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00476619 RMS(Int)= 0.00003266 Iteration 2 RMS(Cart)= 0.00001932 RMS(Int)= 0.00002911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002911 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56994 -0.00007 -0.00027 -0.00031 -0.00058 2.56937 R2 1.83822 0.00057 0.00059 0.00023 0.00081 1.83904 R3 2.27112 0.00027 -0.00016 0.00051 0.00035 2.27148 R4 2.29475 -0.00016 -0.00060 0.00019 -0.00041 2.29434 R5 2.30022 -0.00016 -0.00037 0.00005 -0.00032 2.29990 R6 2.61405 0.00059 0.00065 0.00041 0.00106 2.61510 R7 2.66823 0.00014 -0.00016 0.00005 -0.00011 2.66812 R8 1.91608 0.00040 0.00088 -0.00009 0.00079 1.91687 R9 2.64919 0.00035 0.00076 0.00024 0.00100 2.65019 R10 2.62173 0.00053 0.00203 -0.00008 0.00195 2.62368 R11 1.91348 0.00036 0.00101 -0.00011 0.00090 1.91438 R12 2.84453 0.00039 -0.00077 0.00054 -0.00023 2.84430 R13 2.76408 0.00057 0.00059 0.00061 0.00120 2.76528 R14 2.55198 -0.00004 -0.00035 0.00003 -0.00031 2.55166 R15 2.04252 0.00034 0.00090 -0.00007 0.00083 2.04335 A1 1.93343 0.00010 -0.00100 0.00120 0.00020 1.93363 A2 2.23705 0.00003 0.00002 -0.00019 -0.00019 2.23687 A3 2.01757 -0.00006 0.00008 -0.00044 -0.00038 2.01719 A4 2.02642 0.00002 -0.00047 0.00045 -0.00004 2.02638 A5 2.15225 0.00002 -0.00054 -0.00008 -0.00059 2.15167 A6 1.98420 -0.00016 -0.00289 -0.00007 -0.00289 1.98131 A7 2.09999 0.00014 0.00035 -0.00041 -0.00007 2.09992 A8 2.12077 0.00021 0.00042 0.00022 0.00064 2.12141 A9 2.01206 0.00002 0.00063 -0.00020 0.00044 2.01250 A10 2.15029 -0.00023 -0.00105 -0.00001 -0.00106 2.14923 A11 2.17593 0.00003 0.00014 -0.00014 0.00000 2.17594 A12 2.13490 0.00004 -0.00019 0.00012 -0.00006 2.13484 A13 1.97234 -0.00007 0.00004 0.00001 0.00005 1.97239 A14 2.10654 0.00010 0.00023 0.00037 0.00059 2.10714 A15 2.19464 -0.00003 0.00019 -0.00039 -0.00020 2.19444 A16 1.98197 -0.00008 -0.00042 0.00003 -0.00038 1.98159 A17 2.04905 0.00014 0.00160 -0.00064 0.00096 2.05001 A18 2.12006 -0.00005 -0.00075 0.00017 -0.00057 2.11949 A19 2.11283 -0.00009 -0.00081 0.00038 -0.00043 2.11241 A20 2.09823 0.00014 0.00101 -0.00013 0.00089 2.09911 A21 2.07330 -0.00005 -0.00025 0.00009 -0.00016 2.07314 A22 2.11150 -0.00010 -0.00076 0.00001 -0.00075 2.11075 D1 2.86518 0.00009 0.00184 0.00128 0.00313 2.86832 D2 -0.28761 0.00013 0.00268 0.00228 0.00495 -0.28267 D3 -3.04952 0.00003 0.00641 0.00169 0.00807 -3.04145 D4 0.09753 0.00006 0.00687 0.00260 0.00946 0.10699 D5 0.01845 -0.00005 -0.00018 -0.00151 -0.00171 0.01674 D6 -3.11768 -0.00002 0.00028 -0.00060 -0.00032 -3.11800 D7 3.10042 -0.00009 -0.00399 -0.00257 -0.00656 3.09386 D8 -0.04901 -0.00003 -0.00380 -0.00182 -0.00561 -0.05462 D9 0.03277 -0.00000 0.00262 0.00068 0.00328 0.03605 D10 -3.11666 0.00005 0.00280 0.00143 0.00422 -3.11244 D11 3.04561 -0.00000 -0.00552 -0.00096 -0.00645 3.03917 D12 -0.10129 -0.00003 -0.00597 -0.00184 -0.00780 -0.10909 D13 0.22787 -0.00002 0.00437 0.00099 0.00527 0.23314 D14 -2.91904 -0.00005 0.00392 0.00011 0.00392 -2.91512 D15 -3.13126 -0.00002 0.00366 -0.00142 0.00225 -3.12901 D16 0.06338 -0.00002 0.00247 0.00050 0.00299 0.06638 D17 -0.33402 -0.00005 -0.00719 -0.00343 -0.01073 -0.34475 D18 2.86062 -0.00005 -0.00838 -0.00151 -0.00999 2.85064 D19 -0.50145 0.00007 0.00563 0.00359 0.00921 -0.49224 D20 2.58732 0.00007 0.00679 0.00167 0.00846 2.59579 D21 2.62872 0.00011 0.00646 0.00461 0.01107 2.63979 D22 -0.56569 0.00011 0.00762 0.00269 0.01032 -0.55537 D23 3.13147 0.00003 -0.00031 0.00097 0.00066 3.13213 D24 0.00882 0.00006 -0.00055 0.00258 0.00201 0.01083 D25 -0.00182 -0.00003 -0.00052 0.00016 -0.00035 -0.00217 D26 -3.12448 -0.00000 -0.00076 0.00178 0.00101 -3.12347 D27 -0.00668 0.00006 0.00103 0.00040 0.00141 -0.00527 D28 3.11556 0.00003 0.00128 -0.00125 0.00003 3.11559 D29 -3.09329 0.00005 -0.00025 0.00243 0.00213 -3.09116 D30 0.02895 0.00002 0.00000 0.00077 0.00075 0.02970 Item Value Threshold Converged? Maximum Force 0.000588 0.002500 YES RMS Force 0.000191 0.001667 YES Maximum Displacement 0.017236 0.010000 NO RMS Displacement 0.004768 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.236891 0.000000 3 O 4.910750 5.808024 0.000000 4 O 5.918068 5.234584 4.586841 0.000000 5 N 4.898950 5.013186 2.302332 2.287104 0.000000 6 N 2.791687 3.543837 2.293778 4.028279 2.323583 7 C 1.359651 1.202013 4.764978 4.871175 4.213303 8 C 4.174606 4.788812 1.214114 3.591385 1.383854 9 C 4.809923 4.370092 3.622123 1.217053 1.411906 10 C 2.421515 2.385059 3.561514 3.576265 2.710835 11 C 3.608696 2.922859 4.075729 2.388027 2.405184 12 H 0.973176 3.019809 4.302423 5.754086 4.494116 13 H 5.882451 6.013163 2.513891 2.484058 1.014365 14 H 2.591178 3.748406 2.468174 5.015252 3.209756 15 H 3.951496 2.712211 5.156770 2.695028 3.393816 6 7 8 9 10 6 N 0.000000 7 C 2.473891 0.000000 8 C 1.402421 3.797831 0.000000 9 C 2.813184 3.836401 2.514583 0.000000 10 C 1.388390 1.505139 2.455886 2.440617 0.000000 11 C 2.388826 2.486793 2.863354 1.463326 1.350282 12 H 2.393914 1.932608 3.667561 4.612845 2.411811 13 H 3.237532 5.227471 2.038629 2.069471 3.724962 14 H 1.013047 2.660370 2.031503 3.802244 2.091371 15 H 3.373212 2.706643 3.944638 2.198685 2.119828 11 12 13 14 15 11 C 0.000000 12 H 3.623973 0.000000 13 H 3.322471 5.424491 0.000000 14 H 3.286834 2.191629 4.036795 0.000000 15 H 1.081296 4.156414 4.232489 4.192546 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.808868 0.889777 0.517743 2 8 0 -2.836112 -1.092482 -0.518399 3 8 0 1.817102 2.369365 -0.207988 4 8 0 2.237251 -2.182542 0.169803 5 7 0 2.001986 0.089487 0.054129 6 7 0 -0.087421 1.098641 -0.068449 7 6 0 -2.201005 -0.186847 -0.047974 8 6 0 1.303636 1.275855 -0.086903 9 6 0 1.489533 -1.225681 0.088854 10 6 0 -0.696345 -0.148952 -0.049727 11 6 0 0.028683 -1.285401 0.028257 12 1 0 -2.178631 1.398145 1.057591 13 1 0 3.012635 0.175182 0.067528 14 1 0 -0.603054 1.914775 -0.375549 15 1 0 -0.454900 -2.251784 0.066354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133553 0.8700918 0.5924238 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.5872080645 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -603.367658138 A.U. after 10 cycles Convg = 0.4840D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000449519 RMS 0.000074988 Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 3.31D-02 DXMaxT set to 6.11D-01 Eigenvalues --- 0.00457 0.01772 0.02558 0.02586 0.02682 Eigenvalues --- 0.02739 0.02790 0.02829 0.02863 0.03556 Eigenvalues --- 0.03733 0.06310 0.14841 0.15840 0.15985 Eigenvalues --- 0.16020 0.22424 0.23154 0.23698 0.24306 Eigenvalues --- 0.24930 0.25135 0.25275 0.26517 0.42455 Eigenvalues --- 0.48251 0.49352 0.51808 0.54592 0.58631 Eigenvalues --- 0.61046 0.61408 0.61781 0.63073 0.75101 Eigenvalues --- 0.82491 0.94889 0.95120 1.019621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.46674 -0.47972 -0.19590 0.22457 0.03580 DIIS coeff's: -0.03285 -0.03433 0.01499 0.00041 0.00027 Cosine: 0.560 > 0.500 Length: 2.179 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00177264 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00001200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56937 -0.00003 -0.00003 -0.00006 -0.00009 2.56928 R2 1.83904 0.00016 0.00044 -0.00003 0.00041 1.83944 R3 2.27148 0.00008 0.00016 -0.00007 0.00009 2.27156 R4 2.29434 0.00002 -0.00011 0.00002 -0.00009 2.29425 R5 2.29990 -0.00002 -0.00020 0.00007 -0.00013 2.29976 R6 2.61510 0.00019 0.00060 -0.00001 0.00059 2.61569 R7 2.66812 0.00008 0.00020 -0.00001 0.00019 2.66830 R8 1.91687 0.00005 0.00028 -0.00007 0.00021 1.91708 R9 2.65019 0.00007 0.00044 -0.00009 0.00035 2.65054 R10 2.62368 -0.00001 0.00037 -0.00011 0.00026 2.62393 R11 1.91438 0.00001 0.00026 -0.00011 0.00015 1.91453 R12 2.84430 0.00045 0.00058 0.00058 0.00116 2.84546 R13 2.76528 0.00023 0.00074 0.00010 0.00084 2.76612 R14 2.55166 -0.00001 -0.00006 -0.00007 -0.00014 2.55152 R15 2.04335 0.00004 0.00032 -0.00009 0.00022 2.04358 A1 1.93363 0.00003 0.00006 0.00001 0.00007 1.93370 A2 2.23687 -0.00002 0.00009 -0.00016 -0.00007 2.23679 A3 2.01719 -0.00004 -0.00036 -0.00013 -0.00048 2.01671 A4 2.02638 0.00005 0.00009 0.00019 0.00028 2.02667 A5 2.15167 0.00003 -0.00003 0.00002 -0.00001 2.15166 A6 1.98131 -0.00003 -0.00055 0.00001 -0.00054 1.98076 A7 2.09992 0.00001 0.00018 -0.00009 0.00012 2.10004 A8 2.12141 0.00002 0.00030 -0.00019 0.00011 2.12152 A9 2.01250 0.00003 -0.00022 0.00046 0.00024 2.01274 A10 2.14923 -0.00005 -0.00007 -0.00027 -0.00034 2.14889 A11 2.17594 -0.00001 0.00007 -0.00018 -0.00011 2.17583 A12 2.13484 0.00003 0.00006 0.00009 0.00015 2.13499 A13 1.97239 -0.00001 -0.00013 0.00009 -0.00004 1.97235 A14 2.10714 0.00004 0.00042 -0.00015 0.00026 2.10740 A15 2.19444 -0.00001 -0.00014 0.00006 -0.00008 2.19436 A16 1.98159 -0.00004 -0.00028 0.00009 -0.00019 1.98140 A17 2.05001 0.00000 -0.00001 0.00019 0.00017 2.05018 A18 2.11949 0.00004 -0.00000 0.00007 0.00006 2.11955 A19 2.11241 -0.00004 -0.00001 -0.00025 -0.00027 2.11214 A20 2.09911 -0.00000 0.00022 -0.00010 0.00012 2.09923 A21 2.07314 -0.00000 -0.00001 -0.00005 -0.00006 2.07309 A22 2.11075 0.00000 -0.00023 0.00015 -0.00008 2.11067 D1 2.86832 0.00005 0.00103 0.00071 0.00174 2.87005 D2 -0.28267 0.00004 0.00138 0.00064 0.00203 -0.28064 D3 -3.04145 0.00002 0.00175 0.00120 0.00297 -3.03848 D4 0.10699 0.00001 0.00198 0.00052 0.00251 0.10950 D5 0.01674 -0.00001 -0.00067 -0.00029 -0.00095 0.01579 D6 -3.11800 -0.00003 -0.00044 -0.00097 -0.00141 -3.11941 D7 3.09386 -0.00002 -0.00120 -0.00112 -0.00233 3.09153 D8 -0.05462 -0.00004 -0.00170 -0.00123 -0.00293 -0.05755 D9 0.03605 0.00002 0.00124 0.00039 0.00164 0.03769 D10 -3.11244 0.00001 0.00075 0.00029 0.00104 -3.11140 D11 3.03917 0.00001 -0.00073 -0.00009 -0.00083 3.03834 D12 -0.10909 0.00002 -0.00095 0.00057 -0.00039 -0.10948 D13 0.23314 -0.00002 0.00042 0.00010 0.00056 0.23370 D14 -2.91512 -0.00001 0.00020 0.00076 0.00100 -2.91411 D15 -3.12901 -0.00004 -0.00097 -0.00079 -0.00176 -3.13077 D16 0.06638 -0.00003 -0.00015 -0.00085 -0.00100 0.06538 D17 -0.34475 -0.00002 -0.00243 -0.00097 -0.00336 -0.34811 D18 2.85064 -0.00001 -0.00161 -0.00103 -0.00260 2.84803 D19 -0.49224 0.00003 0.00248 0.00047 0.00295 -0.48929 D20 2.59579 0.00002 0.00167 0.00054 0.00221 2.59799 D21 2.63979 0.00002 0.00285 0.00040 0.00325 2.64305 D22 -0.55537 0.00001 0.00204 0.00047 0.00251 -0.55285 D23 3.13213 0.00001 -0.00018 0.00079 0.00061 3.13274 D24 0.01083 0.00002 0.00080 0.00083 0.00164 0.01247 D25 -0.00217 0.00003 0.00035 0.00090 0.00124 -0.00092 D26 -3.12347 0.00004 0.00133 0.00094 0.00228 -3.12119 D27 -0.00527 0.00001 0.00046 0.00003 0.00051 -0.00476 D28 3.11559 -0.00001 -0.00054 -0.00002 -0.00055 3.11503 D29 -3.09116 0.00002 0.00130 -0.00004 0.00128 -3.08988 D30 0.02970 0.00000 0.00030 -0.00009 0.00022 0.02992 Item Value Threshold Converged? Maximum Force 0.000450 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.006863 0.010000 YES RMS Displacement 0.001773 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.3597 -DE/DX = 0.0 ! ! R2 R(1,12) 0.9732 -DE/DX = 0.0002 ! ! R3 R(2,7) 1.202 -DE/DX = 0.0001 ! ! R4 R(3,8) 1.2141 -DE/DX = 0.0 ! ! R5 R(4,9) 1.2171 -DE/DX = 0.0 ! ! R6 R(5,8) 1.3839 -DE/DX = 0.0002 ! ! R7 R(5,9) 1.4119 -DE/DX = 0.0001 ! ! R8 R(5,13) 1.0144 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4024 -DE/DX = 0.0001 ! ! R10 R(6,10) 1.3884 -DE/DX = 0.0 ! ! R11 R(6,14) 1.013 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5051 -DE/DX = 0.0004 ! ! R13 R(9,11) 1.4633 -DE/DX = 0.0002 ! ! R14 R(10,11) 1.3503 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0813 -DE/DX = 0.0 ! ! A1 A(7,1,12) 110.7886 -DE/DX = 0.0 ! ! A2 A(8,5,9) 128.163 -DE/DX = 0.0 ! ! A3 A(8,5,13) 115.5764 -DE/DX = 0.0 ! ! A4 A(9,5,13) 116.1032 -DE/DX = 0.0 ! ! A5 A(8,6,10) 123.2816 -DE/DX = 0.0 ! ! A6 A(8,6,14) 113.5206 -DE/DX = 0.0 ! ! A7 A(10,6,14) 120.3166 -DE/DX = 0.0 ! ! A8 A(1,7,2) 121.5481 -DE/DX = 0.0 ! ! A9 A(1,7,10) 115.3077 -DE/DX = 0.0 ! ! A10 A(2,7,10) 123.1419 -DE/DX = -0.0001 ! ! A11 A(3,8,5) 124.672 -DE/DX = 0.0 ! ! A12 A(3,8,6) 122.3174 -DE/DX = 0.0 ! ! A13 A(5,8,6) 113.0094 -DE/DX = 0.0 ! ! A14 A(4,9,5) 120.73 -DE/DX = 0.0 ! ! A15 A(4,9,11) 125.7322 -DE/DX = 0.0 ! ! A16 A(5,9,11) 113.5365 -DE/DX = 0.0 ! ! A17 A(6,10,7) 117.457 -DE/DX = 0.0 ! ! A18 A(6,10,11) 121.4377 -DE/DX = 0.0 ! ! A19 A(7,10,11) 121.032 -DE/DX = 0.0 ! ! A20 A(9,11,10) 120.2703 -DE/DX = 0.0 ! ! A21 A(9,11,15) 118.7824 -DE/DX = 0.0 ! ! A22 A(10,11,15) 120.9369 -DE/DX = 0.0 ! ! D1 D(12,1,7,2) 164.3424 -DE/DX = 0.0 ! ! D2 D(12,1,7,10) -16.1956 -DE/DX = 0.0 ! ! D3 D(9,5,8,3) -174.2621 -DE/DX = 0.0 ! ! D4 D(9,5,8,6) 6.1303 -DE/DX = 0.0 ! ! D5 D(13,5,8,3) 0.9592 -DE/DX = 0.0 ! ! D6 D(13,5,8,6) -178.6483 -DE/DX = 0.0 ! ! D7 D(8,5,9,4) 177.2652 -DE/DX = 0.0 ! ! D8 D(8,5,9,11) -3.1296 -DE/DX = 0.0 ! ! D9 D(13,5,9,4) 2.0653 -DE/DX = 0.0 ! ! D10 D(13,5,9,11) -178.3295 -DE/DX = 0.0 ! ! D11 D(10,6,8,3) 174.1315 -DE/DX = 0.0 ! ! D12 D(10,6,8,5) -6.2505 -DE/DX = 0.0 ! ! D13 D(14,6,8,3) 13.3581 -DE/DX = 0.0 ! ! D14 D(14,6,8,5) -167.0239 -DE/DX = 0.0 ! ! D15 D(8,6,10,7) -179.279 -DE/DX = 0.0 ! ! D16 D(8,6,10,11) 3.8032 -DE/DX = 0.0 ! ! D17 D(14,6,10,7) -19.7527 -DE/DX = 0.0 ! ! D18 D(14,6,10,11) 163.3295 -DE/DX = 0.0 ! ! D19 D(1,7,10,6) -28.2035 -DE/DX = 0.0 ! ! D20 D(1,7,10,11) 148.7275 -DE/DX = 0.0 ! ! D21 D(2,7,10,6) 151.2489 -DE/DX = 0.0 ! ! D22 D(2,7,10,11) -31.8201 -DE/DX = 0.0 ! ! D23 D(4,9,11,10) 179.4579 -DE/DX = 0.0 ! ! D24 D(4,9,11,15) 0.6205 -DE/DX = 0.0 ! ! D25 D(5,9,11,10) -0.1241 -DE/DX = 0.0 ! ! D26 D(5,9,11,15) -178.9614 -DE/DX = 0.0 ! ! D27 D(6,10,11,9) -0.3021 -DE/DX = 0.0 ! ! D28 D(6,10,11,15) 178.5099 -DE/DX = 0.0 ! ! D29 D(7,10,11,9) -177.1101 -DE/DX = 0.0 ! ! D30 D(7,10,11,15) 1.7019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.236891 0.000000 3 O 4.910750 5.808024 0.000000 4 O 5.918068 5.234584 4.586841 0.000000 5 N 4.898950 5.013186 2.302332 2.287104 0.000000 6 N 2.791687 3.543837 2.293778 4.028279 2.323583 7 C 1.359651 1.202013 4.764978 4.871175 4.213303 8 C 4.174606 4.788812 1.214114 3.591385 1.383854 9 C 4.809923 4.370092 3.622123 1.217053 1.411906 10 C 2.421515 2.385059 3.561514 3.576265 2.710835 11 C 3.608696 2.922859 4.075729 2.388027 2.405184 12 H 0.973176 3.019809 4.302423 5.754086 4.494116 13 H 5.882451 6.013163 2.513891 2.484058 1.014365 14 H 2.591178 3.748406 2.468174 5.015252 3.209756 15 H 3.951496 2.712211 5.156770 2.695028 3.393816 6 7 8 9 10 6 N 0.000000 7 C 2.473891 0.000000 8 C 1.402421 3.797831 0.000000 9 C 2.813184 3.836401 2.514583 0.000000 10 C 1.388390 1.505139 2.455886 2.440617 0.000000 11 C 2.388826 2.486793 2.863354 1.463326 1.350282 12 H 2.393914 1.932608 3.667561 4.612845 2.411811 13 H 3.237532 5.227471 2.038629 2.069471 3.724962 14 H 1.013047 2.660370 2.031503 3.802244 2.091371 15 H 3.373212 2.706643 3.944638 2.198685 2.119828 11 12 13 14 15 11 C 0.000000 12 H 3.623973 0.000000 13 H 3.322471 5.424491 0.000000 14 H 3.286834 2.191629 4.036795 0.000000 15 H 1.081296 4.156414 4.232489 4.192546 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.808868 0.889777 0.517743 2 8 0 -2.836112 -1.092482 -0.518399 3 8 0 1.817102 2.369365 -0.207988 4 8 0 2.237251 -2.182542 0.169803 5 7 0 2.001986 0.089487 0.054129 6 7 0 -0.087421 1.098641 -0.068449 7 6 0 -2.201005 -0.186847 -0.047974 8 6 0 1.303636 1.275855 -0.086903 9 6 0 1.489533 -1.225681 0.088854 10 6 0 -0.696345 -0.148952 -0.049727 11 6 0 0.028683 -1.285401 0.028257 12 1 0 -2.178631 1.398145 1.057591 13 1 0 3.012635 0.175182 0.067528 14 1 0 -0.603054 1.914775 -0.375549 15 1 0 -0.454900 -2.251784 0.066354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133553 0.8700918 0.5924238 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23381 -19.17414 -19.15355 -19.14824 -14.43089 Alpha occ. eigenvalues -- -14.40965 -10.36326 -10.36294 -10.32864 -10.29936 Alpha occ. eigenvalues -- -10.23437 -1.13878 -1.09816 -1.06441 -1.05828 Alpha occ. eigenvalues -- -1.00231 -0.94918 -0.82980 -0.73296 -0.68747 Alpha occ. eigenvalues -- -0.65463 -0.62332 -0.59650 -0.57594 -0.51548 Alpha occ. eigenvalues -- -0.49850 -0.47898 -0.47663 -0.46999 -0.45310 Alpha occ. eigenvalues -- -0.44102 -0.42426 -0.41726 -0.38870 -0.35304 Alpha occ. eigenvalues -- -0.32524 -0.30652 -0.30402 -0.28366 -0.27546 Alpha virt. eigenvalues -- -0.09351 -0.01309 0.00534 0.02869 0.07128 Alpha virt. eigenvalues -- 0.08898 0.10726 0.12327 0.16881 0.17714 Alpha virt. eigenvalues -- 0.20154 0.23216 0.24235 0.27549 0.30488 Alpha virt. eigenvalues -- 0.33716 0.37159 0.39109 0.45276 0.46347 Alpha virt. eigenvalues -- 0.48504 0.50044 0.50773 0.55513 0.56488 Alpha virt. eigenvalues -- 0.56963 0.60035 0.62048 0.62430 0.64686 Alpha virt. eigenvalues -- 0.65039 0.65945 0.66633 0.71810 0.74358 Alpha virt. eigenvalues -- 0.75737 0.77463 0.79187 0.79778 0.82121 Alpha virt. eigenvalues -- 0.83212 0.85040 0.85960 0.89381 0.91630 Alpha virt. eigenvalues -- 0.94405 0.95521 0.98752 0.99662 1.01270 Alpha virt. eigenvalues -- 1.02144 1.03794 1.06293 1.07312 1.09448 Alpha virt. eigenvalues -- 1.14327 1.16111 1.20349 1.24164 1.26042 Alpha virt. eigenvalues -- 1.32426 1.33184 1.35567 1.37383 1.37776 Alpha virt. eigenvalues -- 1.40777 1.42404 1.42931 1.47156 1.52302 Alpha virt. eigenvalues -- 1.54777 1.60641 1.67625 1.68350 1.70818 Alpha virt. eigenvalues -- 1.72447 1.75184 1.77011 1.78070 1.79353 Alpha virt. eigenvalues -- 1.79685 1.80231 1.82838 1.83443 1.84775 Alpha virt. eigenvalues -- 1.89374 1.91948 1.93815 1.94711 1.95261 Alpha virt. eigenvalues -- 2.00397 2.02337 2.09801 2.13074 2.15282 Alpha virt. eigenvalues -- 2.18598 2.22456 2.24666 2.27194 2.30869 Alpha virt. eigenvalues -- 2.35697 2.37667 2.40564 2.51489 2.55949 Alpha virt. eigenvalues -- 2.57462 2.58708 2.60431 2.63385 2.64112 Alpha virt. eigenvalues -- 2.66185 2.72063 2.75740 2.78065 2.90899 Alpha virt. eigenvalues -- 2.94250 2.96137 2.96578 2.99666 3.04085 Alpha virt. eigenvalues -- 3.22569 3.36939 3.80185 3.93381 3.94703 Alpha virt. eigenvalues -- 3.99297 4.07860 4.15904 4.19252 4.29637 Alpha virt. eigenvalues -- 4.48660 4.56168 4.65884 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.564932 2 O -0.406174 3 O -0.485686 4 O -0.483901 5 N -0.685654 6 N -0.738210 7 C 0.564789 8 C 0.770457 9 C 0.637708 10 C 0.306498 11 C -0.257567 12 H 0.420132 13 H 0.364045 14 H 0.358615 15 H 0.199879 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.144800 2 O -0.406174 3 O -0.485686 4 O -0.483901 5 N -0.321609 6 N -0.379595 7 C 0.564789 8 C 0.770457 9 C 0.637708 10 C 0.306498 11 C -0.057688 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1740.8605 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4108 Y= 2.4187 Z= 1.1337 Tot= 2.7026 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H4N2O4\MILO\23-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Orotate_3589\\0,1\O,2.8670692654,0.6 332987291,0.5730134402\O,1.9510178477,2.3150615783,-0.582929351\O,-0.4 152422906,-2.9635460415,-0.0630679212\O,-3.0238219601,0.8080548947,0.0 341399757\N,-1.7017564917,-1.0580642118,0.0583921518\N,0.6167226484,-0 .9159654185,-0.0007782164\C,1.8272178281,1.2407801998,-0.0581169568\C, -0.5076233965,-1.7541548991,-0.0090979142\C,-1.9010120853,0.3389595315 ,0.0125480634\C,0.5351148928,0.4688261081,-0.0583901767\C,-0.655858127 7,1.1050556227,-0.0507771671\H,2.550673543,-0.0894775586,1.1427155607\ H,-2.5405563243,-1.6281728059,0.076459118\H,1.475320072,-1.3887131913, -0.2568704854\H,-0.7094179558,2.1848183046,-0.071845982\\Version=IA64L -G03RevC.02\State=1-A\HF=-603.3676581\RMSD=4.840e-09\RMSF=1.329e-04\Di pole=0.5935046,-0.7242601,0.5037551\PG=C01 [X(C5H4N2O4)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 6 minutes 45.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 10:22:07 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24061.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25387. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------ Orotate_3589 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.8670692654,0.6332987291,0.5730134402 O,0,1.9510178477,2.3150615783,-0.582929351 O,0,-0.4152422906,-2.9635460415,-0.0630679212 O,0,-3.0238219601,0.8080548947,0.0341399757 N,0,-1.7017564917,-1.0580642118,0.0583921518 N,0,0.6167226484,-0.9159654185,-0.0007782164 C,0,1.8272178281,1.2407801998,-0.0581169568 C,0,-0.5076233965,-1.7541548991,-0.0090979142 C,0,-1.9010120853,0.3389595315,0.0125480634 C,0,0.5351148928,0.4688261081,-0.0583901767 C,0,-0.6558581277,1.1050556227,-0.0507771671 H,0,2.550673543,-0.0894775586,1.1427155607 H,0,-2.5405563243,-1.6281728059,0.076459118 H,0,1.475320072,-1.3887131913,-0.2568704854 H,0,-0.7094179558,2.1848183046,-0.071845982 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.236891 0.000000 3 O 4.910750 5.808024 0.000000 4 O 5.918068 5.234584 4.586841 0.000000 5 N 4.898950 5.013186 2.302332 2.287104 0.000000 6 N 2.791687 3.543837 2.293778 4.028279 2.323583 7 C 1.359651 1.202013 4.764978 4.871175 4.213303 8 C 4.174606 4.788812 1.214114 3.591385 1.383854 9 C 4.809923 4.370092 3.622123 1.217053 1.411906 10 C 2.421515 2.385059 3.561514 3.576265 2.710835 11 C 3.608696 2.922859 4.075729 2.388027 2.405184 12 H 0.973176 3.019809 4.302423 5.754086 4.494116 13 H 5.882451 6.013163 2.513891 2.484058 1.014365 14 H 2.591178 3.748406 2.468174 5.015252 3.209756 15 H 3.951496 2.712211 5.156770 2.695028 3.393816 6 7 8 9 10 6 N 0.000000 7 C 2.473891 0.000000 8 C 1.402421 3.797831 0.000000 9 C 2.813184 3.836401 2.514583 0.000000 10 C 1.388390 1.505139 2.455886 2.440617 0.000000 11 C 2.388826 2.486793 2.863354 1.463326 1.350282 12 H 2.393914 1.932608 3.667561 4.612845 2.411811 13 H 3.237532 5.227471 2.038629 2.069471 3.724962 14 H 1.013047 2.660370 2.031503 3.802244 2.091371 15 H 3.373212 2.706643 3.944638 2.198685 2.119828 11 12 13 14 15 11 C 0.000000 12 H 3.623973 0.000000 13 H 3.322471 5.424491 0.000000 14 H 3.286834 2.191629 4.036795 0.000000 15 H 1.081296 4.156414 4.232489 4.192546 0.000000 Framework group C1[X(C5H4N2O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.808868 0.889777 0.517743 2 8 0 -2.836112 -1.092482 -0.518399 3 8 0 1.817102 2.369365 -0.207988 4 8 0 2.237251 -2.182542 0.169803 5 7 0 2.001986 0.089487 0.054129 6 7 0 -0.087421 1.098641 -0.068449 7 6 0 -2.201005 -0.186847 -0.047974 8 6 0 1.303636 1.275855 -0.086903 9 6 0 1.489533 -1.225681 0.088854 10 6 0 -0.696345 -0.148952 -0.049727 11 6 0 0.028683 -1.285401 0.028257 12 1 0 -2.178631 1.398145 1.057591 13 1 0 3.012635 0.175182 0.067528 14 1 0 -0.603054 1.914775 -0.375549 15 1 0 -0.454900 -2.251784 0.066354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133553 0.8700918 0.5924238 119 basis functions, 189 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.5872080645 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -599.414714157 A.U. after 13 cycles Convg = 0.6356D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 119 NOA= 40 NOB= 40 NVA= 79 NVB= 79 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 164.9012 Anisotropy = 131.0190 XX= 133.0698 YX= -82.5742 ZX= -58.2282 XY= -132.2148 YY= 148.1974 ZY= -65.3828 XZ= -77.6040 YZ= -58.7853 ZZ= 213.4365 Eigenvalues: -5.6677 248.1241 252.2472 2 O Isotropic = -95.8634 Anisotropy = 645.1571 XX= -215.4368 YX= -50.0589 ZX= -8.5022 XY= -46.1856 YY= -226.1315 ZY= -310.6897 XZ= -14.8299 YZ= -324.1799 ZZ= 153.9780 Eigenvalues: -417.3033 -204.5282 334.2413 3 O Isotropic = 18.3553 Anisotropy = 445.0104 XX= -99.3815 YX= -30.1278 ZX= 6.2570 XY= -33.6105 YY= -153.4726 ZY= 51.7277 XZ= 13.2966 YZ= 63.0122 ZZ= 307.9200 Eigenvalues: -174.7964 -85.1666 315.0289 4 O Isotropic = -94.9354 Anisotropy = 653.4020 XX= -257.3651 YX= 105.2342 ZX= -31.8103 XY= 134.4427 YY= -365.3468 ZY= 39.7800 XZ= -28.7164 YZ= 30.2459 ZZ= 337.9057 Eigenvalues: -445.4772 -179.9950 340.6659 5 N Isotropic = 128.5411 Anisotropy = 59.1869 XX= 66.8926 YX= 4.0452 ZX= -3.3973 XY= 10.4436 YY= 150.9421 ZY= 1.4330 XZ= -1.4505 YZ= 2.0883 ZZ= 167.7887 Eigenvalues: 66.2079 151.4163 167.9991 6 N Isotropic = 162.5463 Anisotropy = 51.7413 XX= 180.8229 YX= 22.8732 ZX= -3.8711 XY= 23.3387 YY= 111.6621 ZY= 14.1700 XZ= -6.6526 YZ= 6.9591 ZZ= 195.1539 Eigenvalues: 103.1799 187.4185 197.0405 7 C Isotropic = 62.5151 Anisotropy = 78.7980 XX= 13.0008 YX= 50.3419 ZX= 29.8191 XY= 61.1661 YY= 81.7170 ZY= -19.2388 XZ= 29.7855 YZ= -25.7798 ZZ= 92.8276 Eigenvalues: -29.3501 101.8483 115.0472 8 C Isotropic = 77.0624 Anisotropy = 66.4675 XX= 12.3714 YX= 50.6113 ZX= -6.3953 XY= 41.3428 YY= 98.3806 ZY= 3.5362 XZ= -6.6891 YZ= 4.7875 ZZ= 120.4352 Eigenvalues: -8.0351 117.8483 121.3741 9 C Isotropic = 65.1052 Anisotropy = 87.3188 XX= 37.4237 YX= -53.9480 ZX= -1.3709 XY= -68.3405 YY= 34.6201 ZY= 0.8588 XZ= -0.4519 YZ= 0.4012 ZZ= 123.2719 Eigenvalues: -25.1387 97.1366 123.3177 10 C Isotropic = 80.2188 Anisotropy = 112.2394 XX= 14.8349 YX= -41.2775 ZX= -0.5146 XY= -32.4432 YY= 74.2061 ZY= 8.1071 XZ= -5.6266 YZ= 21.2130 ZZ= 151.6153 Eigenvalues: -2.8905 88.5018 155.0451 11 C Isotropic = 108.3384 Anisotropy = 103.7971 XX= 75.5392 YX= -37.9634 ZX= -2.0226 XY= -30.5905 YY= 72.7518 ZY= 5.6263 XZ= -0.3095 YZ= 10.8544 ZZ= 176.7242 Eigenvalues: 39.6469 107.8318 177.5365 12 H Isotropic = 25.9004 Anisotropy = 5.7390 XX= 26.9799 YX= 2.6226 ZX= -0.3072 XY= -2.1232 YY= 25.9353 ZY= 2.8430 XZ= -0.8821 YZ= 5.7815 ZZ= 24.7861 Eigenvalues: 20.9482 27.0267 29.7264 13 H Isotropic = 25.7842 Anisotropy = 9.0033 XX= 31.6571 YX= 0.7658 ZX= 0.5292 XY= 1.1702 YY= 23.6409 ZY= -0.0594 XZ= 0.2382 YZ= -0.1225 ZZ= 22.0547 Eigenvalues: 22.0283 23.5379 31.7865 14 H Isotropic = 26.9606 Anisotropy = 8.8229 XX= 28.8933 YX= -3.8861 ZX= 0.7184 XY= -2.2744 YY= 29.4556 ZY= -1.6092 XZ= 1.1325 YZ= -3.2515 ZZ= 22.5329 Eigenvalues: 21.7645 26.2747 32.8425 15 H Isotropic = 25.6026 Anisotropy = 3.6893 XX= 26.3391 YX= -0.4977 ZX= 0.2853 XY= -1.1986 YY= 27.6397 ZY= 0.1904 XZ= 1.0570 YZ= 0.1601 ZZ= 22.8289 Eigenvalues: 22.6827 26.0629 28.0621 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19742 -19.14578 -19.12427 -19.12001 -14.42093 Alpha occ. eigenvalues -- -14.39662 -10.35530 -10.35254 -10.32050 -10.29396 Alpha occ. eigenvalues -- -10.22679 -1.17782 -1.14248 -1.11314 -1.10000 Alpha occ. eigenvalues -- -1.04130 -0.97988 -0.86050 -0.76116 -0.71195 Alpha occ. eigenvalues -- -0.66942 -0.64501 -0.62163 -0.59859 -0.53399 Alpha occ. eigenvalues -- -0.51697 -0.49529 -0.48233 -0.47688 -0.45921 Alpha occ. eigenvalues -- -0.44508 -0.44300 -0.41843 -0.40063 -0.35342 Alpha occ. eigenvalues -- -0.33325 -0.31131 -0.30804 -0.29007 -0.28224 Alpha virt. eigenvalues -- -0.08304 0.00260 0.02216 0.06356 0.10793 Alpha virt. eigenvalues -- 0.11954 0.13156 0.15337 0.18502 0.19791 Alpha virt. eigenvalues -- 0.22257 0.27478 0.28157 0.32341 0.37146 Alpha virt. eigenvalues -- 0.42107 0.43385 0.46062 0.53677 0.64542 Alpha virt. eigenvalues -- 0.66377 0.68769 0.69786 0.70621 0.74853 Alpha virt. eigenvalues -- 0.76580 0.77720 0.81356 0.81686 0.82613 Alpha virt. eigenvalues -- 0.84490 0.89146 0.93779 0.96384 1.05574 Alpha virt. eigenvalues -- 1.06766 1.10696 1.12562 1.13463 1.20520 Alpha virt. eigenvalues -- 1.24464 1.32699 1.38249 1.41791 1.43706 Alpha virt. eigenvalues -- 1.47434 1.54465 1.55773 1.56292 1.57146 Alpha virt. eigenvalues -- 1.60058 1.60620 1.61710 1.63556 1.65653 Alpha virt. eigenvalues -- 1.66385 1.69745 1.76936 1.80276 1.84566 Alpha virt. eigenvalues -- 1.97953 2.05747 2.06231 2.08454 2.16319 Alpha virt. eigenvalues -- 2.18417 2.38788 2.42126 2.54177 2.63650 Alpha virt. eigenvalues -- 2.63924 2.69639 2.74657 2.77363 2.84867 Alpha virt. eigenvalues -- 3.11916 3.37836 3.45345 3.48962 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.461002 2 O -0.445527 3 O -0.492186 4 O -0.486472 5 N -0.755346 6 N -0.778464 7 C 0.707581 8 C 0.930028 9 C 0.694243 10 C 0.201217 11 C -0.184537 12 H 0.285745 13 H 0.296492 14 H 0.280216 15 H 0.208012 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.175258 2 O -0.445527 3 O -0.492186 4 O -0.486472 5 N -0.458854 6 N -0.498248 7 C 0.707581 8 C 0.930028 9 C 0.694243 10 C 0.201217 11 C 0.023475 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1741.5406 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1385 Y= 2.4526 Z= 1.1222 Tot= 2.7008 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H4N2O4\MILO\23-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Orotate_3589\\0,1\O,0 ,2.8670692654,0.6332987291,0.5730134402\O,0,1.9510178477,2.3150615783, -0.582929351\O,0,-0.4152422906,-2.9635460415,-0.0630679212\O,0,-3.0238 219601,0.8080548947,0.0341399757\N,0,-1.7017564917,-1.0580642118,0.058 3921518\N,0,0.6167226484,-0.9159654185,-0.0007782164\C,0,1.8272178281, 1.2407801998,-0.0581169568\C,0,-0.5076233965,-1.7541548991,-0.00909791 42\C,0,-1.9010120853,0.3389595315,0.0125480634\C,0,0.5351148928,0.4688 261081,-0.0583901767\C,0,-0.6558581277,1.1050556227,-0.0507771671\H,0, 2.550673543,-0.0894775586,1.1427155607\H,0,-2.5405563243,-1.6281728059 ,0.076459118\H,0,1.475320072,-1.3887131913,-0.2568704854\H,0,-0.709417 9558,2.1848183046,-0.071845982\\Version=IA64L-G03RevC.02\State=1-A\HF= -599.4147142\RMSD=6.356e-09\Dipole=0.5068702,-0.7887403,0.5000001\PG=C 01 [X(C5H4N2O4)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 27.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 10:22:35 2006.