Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8027.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8028. 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 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------- D_Aspartate_3692 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.3775 0.4897 -1.1526 O -2.7866 1.2914 0.2932 O 0.5041 0.7975 -1.969 O -0.9136 2.1638 0.4104 N 1.0186 -1.6634 0.1853 C 0.5752 -0.2607 0.1392 C -0.9784 -0.187 0.2494 C 1.1646 0.3614 -1.0379 C -1.5717 1.1387 0.3218 H 2.9226 0.207 -0.5227 H -3.3287 0.6029 0.2176 H 0.691 -2.0655 1.0663 H 2.0405 -1.6571 0.233 H 0.9912 0.2231 1.0278 H -1.2957 -0.7289 1.1451 H -1.4107 -0.7127 -0.6071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.225 estimate D2E/DX2 ! ! R2 R(1,10) 0.8797 estimate D2E/DX2 ! ! R3 R(2,9) 1.2248 estimate D2E/DX2 ! ! R4 R(2,11) 0.8796 estimate D2E/DX2 ! ! R5 R(3,8) 1.222 estimate D2E/DX2 ! ! R6 R(4,9) 1.2214 estimate D2E/DX2 ! ! R7 R(5,6) 1.4718 estimate D2E/DX2 ! ! R8 R(5,12) 1.0223 estimate D2E/DX2 ! ! R9 R(5,13) 1.023 estimate D2E/DX2 ! ! R10 R(6,7) 1.5592 estimate D2E/DX2 ! ! R11 R(6,8) 1.456 estimate D2E/DX2 ! ! R12 R(6,14) 1.094 estimate D2E/DX2 ! ! R13 R(7,9) 1.4542 estimate D2E/DX2 ! ! R14 R(7,15) 1.0939 estimate D2E/DX2 ! ! R15 R(7,16) 1.094 estimate D2E/DX2 ! ! A1 A(8,1,10) 120.8515 estimate D2E/DX2 ! ! A2 A(9,2,11) 121.0489 estimate D2E/DX2 ! ! A3 A(6,5,12) 107.776 estimate D2E/DX2 ! ! A4 A(6,5,13) 107.2484 estimate D2E/DX2 ! ! A5 A(12,5,13) 106.3993 estimate D2E/DX2 ! ! A6 A(5,6,7) 110.0597 estimate D2E/DX2 ! ! A7 A(5,6,8) 108.0933 estimate D2E/DX2 ! ! A8 A(5,6,14) 106.3483 estimate D2E/DX2 ! ! A9 A(7,6,8) 116.1218 estimate D2E/DX2 ! ! A10 A(7,6,14) 107.4927 estimate D2E/DX2 ! ! A11 A(8,6,14) 108.2879 estimate D2E/DX2 ! ! A12 A(6,7,9) 116.9439 estimate D2E/DX2 ! ! A13 A(6,7,15) 108.8728 estimate D2E/DX2 ! ! A14 A(6,7,16) 108.4018 estimate D2E/DX2 ! ! A15 A(9,7,15) 107.0076 estimate D2E/DX2 ! ! A16 A(9,7,16) 108.4106 estimate D2E/DX2 ! ! A17 A(15,7,16) 106.7615 estimate D2E/DX2 ! ! A18 A(1,8,3) 115.2403 estimate D2E/DX2 ! ! A19 A(1,8,6) 121.4149 estimate D2E/DX2 ! ! A20 A(3,8,6) 123.343 estimate D2E/DX2 ! ! A21 A(2,9,4) 115.564 estimate D2E/DX2 ! ! A22 A(2,9,7) 121.1437 estimate D2E/DX2 ! ! A23 A(4,9,7) 123.292 estimate D2E/DX2 ! ! D1 D(10,1,8,3) 179.55 estimate D2E/DX2 ! ! D2 D(10,1,8,6) 0.0136 estimate D2E/DX2 ! ! D3 D(11,2,9,4) 179.0213 estimate D2E/DX2 ! ! D4 D(11,2,9,7) -0.8042 estimate D2E/DX2 ! ! D5 D(12,5,6,7) -58.5793 estimate D2E/DX2 ! ! D6 D(12,5,6,8) 173.6574 estimate D2E/DX2 ! ! D7 D(12,5,6,14) 57.5623 estimate D2E/DX2 ! ! D8 D(13,5,6,7) -172.7833 estimate D2E/DX2 ! ! D9 D(13,5,6,8) 59.4534 estimate D2E/DX2 ! ! D10 D(13,5,6,14) -56.6418 estimate D2E/DX2 ! ! D11 D(5,6,7,9) 175.4558 estimate D2E/DX2 ! ! D12 D(5,6,7,15) 54.089 estimate D2E/DX2 ! ! D13 D(5,6,7,16) -61.6916 estimate D2E/DX2 ! ! D14 D(8,6,7,9) -61.3628 estimate D2E/DX2 ! ! D15 D(8,6,7,15) 177.2704 estimate D2E/DX2 ! ! D16 D(8,6,7,16) 61.4898 estimate D2E/DX2 ! ! D17 D(14,6,7,9) 60.035 estimate D2E/DX2 ! ! D18 D(14,6,7,15) -61.3318 estimate D2E/DX2 ! ! D19 D(14,6,7,16) -177.1124 estimate D2E/DX2 ! ! D20 D(5,6,8,1) -63.8593 estimate D2E/DX2 ! ! D21 D(5,6,8,3) 116.6426 estimate D2E/DX2 ! ! D22 D(7,6,8,1) 171.9392 estimate D2E/DX2 ! ! D23 D(7,6,8,3) -7.5589 estimate D2E/DX2 ! ! D24 D(14,6,8,1) 50.9655 estimate D2E/DX2 ! ! D25 D(14,6,8,3) -128.5326 estimate D2E/DX2 ! ! D26 D(6,7,9,2) 173.6093 estimate D2E/DX2 ! ! D27 D(6,7,9,4) -6.2024 estimate D2E/DX2 ! ! D28 D(15,7,9,2) -64.0519 estimate D2E/DX2 ! ! D29 D(15,7,9,4) 116.1365 estimate D2E/DX2 ! ! D30 D(16,7,9,2) 50.7612 estimate D2E/DX2 ! ! D31 D(16,7,9,4) -129.0504 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.422268 0.000000 3 O 2.066610 4.023704 0.000000 4 O 4.009603 2.069528 3.088397 0.000000 5 N 2.876182 4.818924 3.310853 4.293195 0.000000 6 C 2.340968 3.705999 2.359947 2.858019 1.471834 7 C 3.699404 2.336059 2.844002 2.357198 2.484326 8 C 1.225048 4.271851 1.222044 3.108880 2.370095 9 C 4.265119 1.224793 3.110165 1.221383 3.818383 10 H 0.879675 5.868269 2.879169 4.406379 2.761318 11 H 5.869496 0.879557 4.416950 2.882063 4.902670 12 H 3.781117 4.894912 4.176691 4.570768 1.022334 13 H 2.577248 5.656693 3.637910 4.832955 1.023032 14 H 2.597508 3.994080 3.089986 2.788505 2.066262 15 H 4.500757 2.651439 3.907275 3.008903 2.674040 16 H 4.011707 2.592307 2.793194 3.091386 2.726394 6 7 8 9 10 6 C 0.000000 7 C 1.559246 0.000000 8 C 1.456010 2.559362 0.000000 9 C 2.569211 1.454210 3.152827 0.000000 10 H 2.483373 3.996145 1.838433 4.666902 0.000000 11 H 3.999048 2.479690 4.671654 1.839834 6.307419 12 H 2.032296 2.642534 3.246814 3.992617 3.559384 13 H 2.026286 3.357859 2.541010 4.568629 2.196372 14 H 1.093951 2.157177 2.077573 2.811622 2.476816 15 H 2.175158 1.093898 3.465158 2.059594 4.631579 16 H 2.169117 1.094000 2.823376 2.077609 4.430628 11 12 13 14 15 11 H 0.000000 12 H 4.898841 0.000000 13 H 5.825474 1.637782 0.000000 14 H 4.411599 2.308526 2.295188 0.000000 15 H 2.601353 2.395764 3.581021 2.479914 0.000000 16 H 2.467723 3.007903 3.675383 3.052498 1.756044 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.391989 -0.959063 -0.293172 2 8 0 -2.910508 0.015824 0.284853 3 8 0 0.813989 -1.335103 0.987214 4 8 0 -1.563879 -0.959396 -0.947414 5 7 0 1.575589 1.767825 0.119140 6 6 0 0.696663 0.655153 -0.275508 7 6 0 -0.754625 0.913932 0.232472 8 6 0 1.316689 -0.587709 0.161329 9 6 0 -1.772332 -0.046490 -0.163242 10 1 0 2.816073 -0.480170 -0.897027 11 1 0 -3.136268 0.637200 0.864978 12 1 0 1.191291 2.626329 -0.281426 13 1 0 2.479451 1.616353 -0.335486 14 1 0 0.667780 0.658525 -1.369072 15 1 0 -1.084440 1.894419 -0.123171 16 1 0 -0.734100 0.965158 1.325079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8704370 1.1211638 0.9250746 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7561067437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.205744698 A.U. after 15 cycles Convg = 0.5376D-08 -V/T = 2.0061 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20761 -19.20257 -19.10490 -19.10229 -14.34693 Alpha occ. eigenvalues -- -10.30734 -10.30651 -10.24546 -10.21639 -1.17127 Alpha occ. eigenvalues -- -1.16645 -1.00549 -0.99944 -0.92219 -0.78910 Alpha occ. eigenvalues -- -0.71797 -0.69588 -0.67715 -0.56881 -0.53107 Alpha occ. eigenvalues -- -0.50030 -0.48668 -0.47645 -0.46348 -0.44902 Alpha occ. eigenvalues -- -0.43542 -0.41128 -0.38703 -0.36800 -0.36676 Alpha occ. eigenvalues -- -0.30574 -0.29261 -0.27173 -0.25227 -0.24481 Alpha virt. eigenvalues -- 0.00855 0.02741 0.03771 0.06237 0.09388 Alpha virt. eigenvalues -- 0.12491 0.13831 0.15806 0.16781 0.19521 Alpha virt. eigenvalues -- 0.22878 0.25622 0.29047 0.34455 0.37129 Alpha virt. eigenvalues -- 0.38858 0.40435 0.52543 0.56477 0.57158 Alpha virt. eigenvalues -- 0.58263 0.59657 0.61238 0.63159 0.63771 Alpha virt. eigenvalues -- 0.64686 0.67513 0.69766 0.72302 0.73470 Alpha virt. eigenvalues -- 0.79029 0.81577 0.82809 0.83802 0.85071 Alpha virt. eigenvalues -- 0.86067 0.88571 0.89027 0.90552 0.92256 Alpha virt. eigenvalues -- 0.92503 0.94874 0.96614 0.97958 1.01237 Alpha virt. eigenvalues -- 1.02302 1.03721 1.10231 1.12813 1.13470 Alpha virt. eigenvalues -- 1.16620 1.17700 1.29407 1.31040 1.33751 Alpha virt. eigenvalues -- 1.37338 1.42419 1.43677 1.47833 1.53752 Alpha virt. eigenvalues -- 1.60827 1.62117 1.64900 1.69166 1.71667 Alpha virt. eigenvalues -- 1.74936 1.75234 1.78090 1.80135 1.81275 Alpha virt. eigenvalues -- 1.85102 1.85666 1.86529 1.88716 1.89781 Alpha virt. eigenvalues -- 1.91516 1.97375 1.98550 2.01083 2.06361 Alpha virt. eigenvalues -- 2.10418 2.10877 2.16656 2.19954 2.22621 Alpha virt. eigenvalues -- 2.30223 2.39443 2.43969 2.45195 2.51010 Alpha virt. eigenvalues -- 2.56172 2.60167 2.64832 2.66168 2.67851 Alpha virt. eigenvalues -- 2.69557 2.73984 2.82432 2.88800 2.92406 Alpha virt. eigenvalues -- 2.94294 3.00273 3.09523 3.21093 3.23529 Alpha virt. eigenvalues -- 3.76203 3.93565 3.96716 4.16126 4.25249 Alpha virt. eigenvalues -- 4.31021 4.36051 4.50559 4.64338 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.460217 2 O -0.460244 3 O -0.478993 4 O -0.482072 5 N -0.710728 6 C -0.096771 7 C -0.397494 8 C 0.604928 9 C 0.578636 10 H 0.404735 11 H 0.408104 12 H 0.306594 13 H 0.284837 14 H 0.149568 15 H 0.155090 16 H 0.194027 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.055482 2 O -0.052140 3 O -0.478993 4 O -0.482072 5 N -0.119298 6 C 0.052797 7 C -0.048377 8 C 0.604928 9 C 0.578636 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1242.8821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0758 Y= 6.5006 Z= -1.4947 Tot= 6.7564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.156970635 RMS 0.035677147 Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00742 0.01348 0.01372 0.01937 Eigenvalues --- 0.01959 0.03844 0.04006 0.04009 0.04218 Eigenvalues --- 0.04843 0.05102 0.05412 0.07079 0.10242 Eigenvalues --- 0.13347 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17878 0.18844 0.22041 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26880 0.34354 0.34360 Eigenvalues --- 0.34366 0.35522 0.37468 0.37699 0.43858 Eigenvalues --- 0.43968 0.77071 0.77111 0.93181 0.93291 Eigenvalues --- 0.94483 0.947731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=2.139D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.953D-01. Angle between NR and scaled steps= 71.99 degrees. Angle between quadratic step and forces= 18.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04296286 RMS(Int)= 0.00078055 Iteration 2 RMS(Cart)= 0.00160958 RMS(Int)= 0.00008488 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00008487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31501 0.15697 0.00000 0.12792 0.12792 2.44292 R2 1.66234 0.12034 0.00000 0.11289 0.11289 1.77523 R3 2.31452 0.15533 0.00000 0.12647 0.12647 2.44099 R4 1.66212 0.12070 0.00000 0.11318 0.11318 1.77530 R5 2.30933 0.00509 0.00000 0.00410 0.00410 2.31343 R6 2.30808 0.00854 0.00000 0.00687 0.00687 2.31495 R7 2.78136 0.01655 0.00000 0.02543 0.02543 2.80680 R8 1.93193 -0.00243 0.00000 -0.00330 -0.00330 1.92863 R9 1.93325 -0.00328 0.00000 -0.00447 -0.00447 1.92878 R10 2.94655 -0.02224 0.00000 -0.03942 -0.03942 2.90713 R11 2.75146 0.04363 0.00000 0.06512 0.06512 2.81658 R12 2.06727 0.00807 0.00000 0.01263 0.01263 2.07990 R13 2.74806 0.04100 0.00000 0.06098 0.06098 2.80904 R14 2.06717 0.00495 0.00000 0.00774 0.00774 2.07491 R15 2.06736 0.00327 0.00000 0.00512 0.00512 2.07248 A1 2.10926 -0.01101 0.00000 -0.02419 -0.02419 2.08507 A2 2.11270 -0.01421 0.00000 -0.03120 -0.03120 2.08150 A3 1.88105 0.00420 0.00000 0.00943 0.00936 1.89041 A4 1.87184 0.01005 0.00000 0.02230 0.02223 1.89407 A5 1.85702 -0.00507 0.00000 -0.01062 -0.01077 1.84624 A6 1.92090 -0.00267 0.00000 -0.00663 -0.00659 1.91431 A7 1.88658 0.00729 0.00000 0.01435 0.01409 1.90068 A8 1.85613 0.00561 0.00000 0.01822 0.01812 1.87425 A9 2.02671 -0.01175 0.00000 -0.02746 -0.02747 1.99924 A10 1.87610 0.00102 0.00000 0.00058 0.00058 1.87668 A11 1.88998 0.00194 0.00000 0.00492 0.00465 1.89463 A12 2.04106 -0.01594 0.00000 -0.03104 -0.03100 2.01006 A13 1.90019 0.00248 0.00000 0.00325 0.00331 1.90350 A14 1.89197 0.00136 0.00000 0.00095 0.00107 1.89304 A15 1.86763 0.00646 0.00000 0.01320 0.01309 1.88072 A16 1.89212 0.00892 0.00000 0.01941 0.01932 1.91144 A17 1.86334 -0.00235 0.00000 -0.00384 -0.00398 1.85936 A18 2.01132 0.03581 0.00000 0.06567 0.06567 2.07699 A19 2.11909 -0.02425 0.00000 -0.04447 -0.04447 2.07462 A20 2.15274 -0.01154 0.00000 -0.02116 -0.02117 2.13158 A21 2.01697 0.03458 0.00000 0.06342 0.06341 2.08038 A22 2.11436 -0.02514 0.00000 -0.04609 -0.04610 2.06826 A23 2.15185 -0.00944 0.00000 -0.01730 -0.01731 2.13454 D1 3.13374 -0.00069 0.00000 -0.00180 -0.00170 3.13204 D2 0.00024 -0.00229 0.00000 -0.00710 -0.00719 -0.00695 D3 3.12451 0.00064 0.00000 0.00218 0.00230 3.12681 D4 -0.01404 -0.00172 0.00000 -0.00538 -0.00551 -0.01954 D5 -1.02240 -0.00435 0.00000 -0.01080 -0.01079 -1.03320 D6 3.03089 0.00724 0.00000 0.01849 0.01866 3.04955 D7 1.00465 -0.00141 0.00000 -0.00345 -0.00349 1.00116 D8 -3.01564 -0.00547 0.00000 -0.01404 -0.01412 -3.02975 D9 1.03766 0.00613 0.00000 0.01526 0.01534 1.05300 D10 -0.98859 -0.00252 0.00000 -0.00668 -0.00681 -0.99540 D11 3.06228 0.00009 0.00000 0.00126 0.00116 3.06345 D12 0.94403 0.00084 0.00000 0.00317 0.00306 0.94709 D13 -1.07672 0.00157 0.00000 0.00546 0.00542 -1.07130 D14 -1.07098 -0.00119 0.00000 -0.00568 -0.00563 -1.07662 D15 3.09395 -0.00044 0.00000 -0.00377 -0.00374 3.09021 D16 1.07320 0.00029 0.00000 -0.00147 -0.00138 1.07182 D17 1.04781 -0.00574 0.00000 -0.01720 -0.01718 1.03062 D18 -1.07044 -0.00499 0.00000 -0.01529 -0.01529 -1.08573 D19 -3.09119 -0.00426 0.00000 -0.01299 -0.01293 -3.10412 D20 -1.11456 -0.00630 0.00000 -0.01773 -0.01783 -1.13238 D21 2.03580 -0.00825 0.00000 -0.02386 -0.02390 2.01190 D22 3.00091 -0.00013 0.00000 -0.00059 -0.00057 3.00033 D23 -0.13193 -0.00208 0.00000 -0.00673 -0.00665 -0.13857 D24 0.88952 0.00503 0.00000 0.01353 0.01352 0.90304 D25 -2.24332 0.00308 0.00000 0.00740 0.00745 -2.23587 D26 3.03005 -0.00006 0.00000 -0.00000 -0.00008 3.02998 D27 -0.10825 -0.00268 0.00000 -0.00829 -0.00828 -0.11654 D28 -1.11792 -0.00257 0.00000 -0.00646 -0.00661 -1.12453 D29 2.02696 -0.00519 0.00000 -0.01475 -0.01482 2.01214 D30 0.88595 0.00236 0.00000 0.00531 0.00541 0.89136 D31 -2.25235 -0.00026 0.00000 -0.00298 -0.00280 -2.25516 Item Value Threshold Converged? Maximum Force 0.156971 0.002500 NO RMS Force 0.035677 0.001667 NO Maximum Displacement 0.155916 0.010000 NO RMS Displacement 0.042903 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.491840 0.000000 3 O 2.168991 3.991526 0.000000 4 O 3.976972 2.170947 3.042325 0.000000 5 N 2.939950 4.860942 3.342429 4.275807 0.000000 6 C 2.398559 3.737680 2.379301 2.821466 1.485293 7 C 3.736248 2.389705 2.809194 2.378315 2.472221 8 C 1.292739 4.282101 1.224215 3.048768 2.421120 9 C 4.275027 1.291715 3.049420 1.225020 3.827600 10 H 0.939413 5.938092 3.013585 4.366202 2.799374 11 H 5.935952 0.939449 4.374055 3.013862 4.906219 12 H 3.842301 4.950494 4.204677 4.570583 1.020587 13 H 2.647225 5.709028 3.697445 4.818160 1.020664 14 H 2.642474 4.020190 3.115708 2.719850 2.096300 15 H 4.546264 2.701863 3.882731 3.036608 2.661629 16 H 4.048364 2.641938 2.739808 3.127531 2.708708 6 7 8 9 10 6 C 0.000000 7 C 1.538388 0.000000 8 C 1.490470 2.548205 0.000000 9 C 2.553678 1.486481 3.114582 0.000000 10 H 2.521948 4.018630 1.936082 4.672030 0.000000 11 H 4.010994 2.508018 4.673135 1.933233 6.370868 12 H 2.049452 2.645933 3.299479 4.021055 3.581963 13 H 2.052075 3.352460 2.613208 4.581262 2.239200 14 H 1.100633 2.144246 2.115866 2.778330 2.490353 15 H 2.162309 1.097995 3.472268 2.100189 4.650705 16 H 2.153612 1.096711 2.800916 2.121721 4.463858 11 12 13 14 15 11 H 0.000000 12 H 4.912887 0.000000 13 H 5.840781 1.627876 0.000000 14 H 4.432868 2.345598 2.346561 0.000000 15 H 2.618591 2.396886 3.574882 2.475629 0.000000 16 H 2.476740 3.004865 3.658543 3.046555 1.758899 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.420219 -0.996225 -0.293547 2 8 0 -2.946023 0.016840 0.287360 3 8 0 0.741495 -1.310908 1.043383 4 8 0 -1.495089 -0.970285 -0.990679 5 7 0 1.576747 1.790052 0.116973 6 6 0 0.690913 0.665822 -0.279891 7 6 0 -0.738959 0.930779 0.222005 8 6 0 1.288685 -0.612439 0.199923 9 6 0 -1.752581 -0.071768 -0.198822 10 1 0 2.842034 -0.469134 -0.946804 11 1 0 -3.141289 0.698290 0.903852 12 1 0 1.206482 2.649336 -0.290620 13 1 0 2.491275 1.649967 -0.314036 14 1 0 0.657699 0.645772 -1.379840 15 1 0 -1.069617 1.913389 -0.139571 16 1 0 -0.716973 0.992280 1.316770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7675838 1.1158644 0.9226771 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.6522126051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.260354706 A.U. after 13 cycles Convg = 0.8518D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053596356 RMS 0.012538578 Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00742 0.01348 0.01372 0.01981 Eigenvalues --- 0.02000 0.03999 0.04006 0.04009 0.04404 Eigenvalues --- 0.04687 0.05172 0.05456 0.06894 0.09981 Eigenvalues --- 0.13184 0.15576 0.16000 0.16000 0.16035 Eigenvalues --- 0.17743 0.18662 0.21979 0.24812 0.25000 Eigenvalues --- 0.25000 0.26466 0.27419 0.34355 0.34364 Eigenvalues --- 0.34388 0.35623 0.37401 0.37667 0.43858 Eigenvalues --- 0.43968 0.74227 0.77091 0.84028 0.93237 Eigenvalues --- 0.94629 1.008851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.49988 -0.49988 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.08147367 RMS(Int)= 0.00299027 Iteration 2 RMS(Cart)= 0.00371179 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00004347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004347 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.44292 0.05360 0.01382 0.00297 0.01678 2.45971 R2 1.77523 0.03211 0.01219 -0.00114 0.01106 1.78629 R3 2.44099 0.05323 0.01366 0.00300 0.01666 2.45765 R4 1.77530 0.03241 0.01222 -0.00105 0.01117 1.78647 R5 2.31343 -0.01863 0.00044 -0.00689 -0.00645 2.30698 R6 2.31495 -0.01699 0.00074 -0.00665 -0.00591 2.30905 R7 2.80680 0.00407 0.00275 -0.00081 0.00193 2.80873 R8 1.92863 -0.00102 -0.00036 -0.00022 -0.00057 1.92806 R9 1.92878 -0.00140 -0.00048 -0.00032 -0.00080 1.92798 R10 2.90713 -0.01069 -0.00426 -0.00473 -0.00899 2.89814 R11 2.81658 0.02125 0.00703 0.00709 0.01412 2.83070 R12 2.07990 0.00292 0.00136 0.00046 0.00183 2.08172 R13 2.80904 0.01975 0.00659 0.00644 0.01302 2.82207 R14 2.07491 0.00178 0.00084 0.00028 0.00111 2.07602 R15 2.07248 0.00082 0.00055 -0.00015 0.00040 2.07288 A1 2.08507 -0.01695 -0.00261 -0.02738 -0.02999 2.05508 A2 2.08150 -0.01884 -0.00337 -0.02918 -0.03255 2.04895 A3 1.89041 0.00107 0.00101 0.00012 0.00112 1.89153 A4 1.89407 0.00519 0.00240 0.00478 0.00717 1.90123 A5 1.84624 -0.00204 -0.00116 0.00045 -0.00074 1.84551 A6 1.91431 -0.00110 -0.00071 -0.00396 -0.00482 1.90949 A7 1.90068 0.00234 0.00152 -0.00529 -0.00397 1.89671 A8 1.87425 0.00513 0.00196 0.02308 0.02503 1.89928 A9 1.99924 -0.00710 -0.00297 -0.01428 -0.01734 1.98190 A10 1.87668 0.00070 0.00006 0.00301 0.00304 1.87972 A11 1.89463 0.00081 0.00050 0.00020 0.00065 1.89528 A12 2.01006 -0.00904 -0.00335 -0.00665 -0.01000 2.00006 A13 1.90350 0.00190 0.00036 0.00017 0.00051 1.90401 A14 1.89304 0.00121 0.00012 0.00169 0.00184 1.89488 A15 1.88072 0.00276 0.00141 -0.00115 0.00023 1.88095 A16 1.91144 0.00485 0.00209 0.00509 0.00717 1.91861 A17 1.85936 -0.00117 -0.00043 0.00139 0.00093 1.86029 A18 2.07699 0.00622 0.00709 -0.00609 0.00096 2.07795 A19 2.07462 -0.01013 -0.00480 -0.00352 -0.00837 2.06625 A20 2.13158 0.00391 -0.00229 0.00965 0.00733 2.13890 A21 2.08038 0.00567 0.00685 -0.00636 0.00041 2.08079 A22 2.06826 -0.00997 -0.00498 -0.00300 -0.00805 2.06020 A23 2.13454 0.00429 -0.00187 0.00927 0.00732 2.14186 D1 3.13204 -0.00074 -0.00018 -0.00060 -0.00080 3.13124 D2 -0.00695 -0.00228 -0.00078 -0.01594 -0.01671 -0.02366 D3 3.12681 0.00048 0.00025 0.00731 0.00754 3.13435 D4 -0.01954 -0.00165 -0.00059 -0.01390 -0.01447 -0.03402 D5 -1.03320 -0.00352 -0.00117 -0.01906 -0.02025 -1.05344 D6 3.04955 0.00459 0.00202 0.00534 0.00740 3.05695 D7 1.00116 -0.00042 -0.00038 -0.00474 -0.00512 0.99604 D8 -3.02975 -0.00434 -0.00152 -0.02212 -0.02368 -3.05344 D9 1.05300 0.00376 0.00166 0.00228 0.00396 1.05696 D10 -0.99540 -0.00125 -0.00074 -0.00780 -0.00855 -1.00395 D11 3.06345 0.00075 0.00013 -0.12209 -0.12201 2.94144 D12 0.94709 0.00195 0.00033 -0.11613 -0.11585 0.83123 D13 -1.07130 0.00167 0.00059 -0.11879 -0.11824 -1.18954 D14 -1.07662 -0.00214 -0.00061 -0.14237 -0.14294 -1.21955 D15 3.09021 -0.00094 -0.00040 -0.13641 -0.13678 2.95343 D16 1.07182 -0.00122 -0.00015 -0.13907 -0.13917 0.93265 D17 1.03062 -0.00514 -0.00186 -0.14907 -0.15092 0.87970 D18 -1.08573 -0.00394 -0.00165 -0.14312 -0.14477 -1.23051 D19 -3.10412 -0.00422 -0.00140 -0.14577 -0.14716 3.03190 D20 -1.13238 -0.00476 -0.00193 -0.02864 -0.03053 -1.16291 D21 2.01190 -0.00634 -0.00258 -0.04446 -0.04701 1.96488 D22 3.00033 -0.00009 -0.00006 -0.00929 -0.00937 2.99096 D23 -0.13857 -0.00168 -0.00072 -0.02511 -0.02585 -0.16442 D24 0.90304 0.00307 0.00146 -0.00395 -0.00250 0.90054 D25 -2.23587 0.00148 0.00080 -0.01977 -0.01898 -2.25485 D26 3.02998 -0.00003 -0.00001 -0.00595 -0.00596 3.02401 D27 -0.11654 -0.00223 -0.00089 -0.02790 -0.02882 -0.14536 D28 -1.12453 -0.00157 -0.00071 -0.01106 -0.01178 -1.13631 D29 2.01214 -0.00377 -0.00160 -0.03302 -0.03464 1.97751 D30 0.89136 0.00109 0.00058 -0.00738 -0.00676 0.88460 D31 -2.25516 -0.00111 -0.00030 -0.02933 -0.02962 -2.28477 Item Value Threshold Converged? Maximum Force 0.053596 0.002500 NO RMS Force 0.012539 0.001667 NO Maximum Displacement 0.381095 0.010000 NO RMS Displacement 0.081531 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.517454 0.000000 3 O 2.174426 4.082683 0.000000 4 O 4.076070 2.176218 3.314746 0.000000 5 N 2.955773 4.858875 3.327863 4.256515 0.000000 6 C 2.406656 3.737081 2.387889 2.821449 1.486316 7 C 3.731202 2.397413 2.800164 2.386597 2.464928 8 C 1.301621 4.316033 1.220804 3.184314 2.424590 9 C 4.309469 1.300531 3.177405 1.221894 3.815430 10 H 0.945264 5.912940 3.012402 4.361564 2.805654 11 H 5.906975 0.945360 4.359782 3.011667 4.879961 12 H 3.856280 4.929434 4.196048 4.490677 1.020283 13 H 2.667967 5.709108 3.685733 4.802604 1.020241 14 H 2.647066 3.972385 3.128427 2.599064 2.116387 15 H 4.548228 2.711997 3.858873 3.032817 2.603474 16 H 3.994512 2.650408 2.614582 3.146121 2.758757 6 7 8 9 10 6 C 0.000000 7 C 1.533630 0.000000 8 C 1.497943 2.536129 0.000000 9 C 2.547274 1.493373 3.166953 0.000000 10 H 2.500745 3.988915 1.932199 4.644322 0.000000 11 H 3.981531 2.484394 4.641143 1.927836 6.312320 12 H 2.050919 2.648660 3.304927 3.980573 3.580259 13 H 2.057678 3.349503 2.621982 4.571611 2.262251 14 H 1.101601 2.143088 2.123567 2.707240 2.459357 15 H 2.158950 1.098585 3.460047 2.106775 4.633873 16 H 2.150969 1.096923 2.724641 2.133093 4.416300 11 12 13 14 15 11 H 0.000000 12 H 4.892185 0.000000 13 H 5.816082 1.626841 0.000000 14 H 4.388602 2.367943 2.378786 0.000000 15 H 2.605552 2.351972 3.540018 2.532844 0.000000 16 H 2.446627 3.094503 3.692405 3.044802 1.760155 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.441848 -0.973275 0.350860 2 8 0 2.953720 -0.045992 -0.334923 3 8 0 -0.857000 -1.293699 -1.103002 4 8 0 1.558397 -0.857339 1.124775 5 7 0 -1.532584 1.804075 -0.092037 6 6 0 -0.667655 0.650821 0.269953 7 6 0 0.736925 0.866488 -0.306816 8 6 0 -1.323540 -0.608769 -0.206580 9 6 0 1.771607 -0.080304 0.206197 10 1 0 -2.781916 -0.434076 1.048814 11 1 0 3.088491 0.560410 -1.047537 12 1 0 -1.123129 2.650223 0.304648 13 1 0 -2.438392 1.694654 0.364504 14 1 0 -0.576025 0.605807 1.366813 15 1 0 1.069496 1.886608 -0.070932 16 1 0 0.679393 0.800859 -1.400261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7287366 1.0787844 0.9216815 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3079714529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.267135501 A.U. after 16 cycles Convg = 0.6231D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.044788451 RMS 0.010288049 Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00432 0.00738 0.01357 0.01430 0.01985 Eigenvalues --- 0.02285 0.03905 0.04009 0.04088 0.04586 Eigenvalues --- 0.04655 0.04836 0.05474 0.06788 0.09907 Eigenvalues --- 0.12969 0.13436 0.16000 0.16004 0.16037 Eigenvalues --- 0.17567 0.18496 0.21528 0.24717 0.24998 Eigenvalues --- 0.25012 0.26742 0.27320 0.34342 0.34364 Eigenvalues --- 0.34417 0.35359 0.36402 0.37661 0.43859 Eigenvalues --- 0.43966 0.61023 0.77091 0.83258 0.93237 Eigenvalues --- 0.94628 1.001891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.95651 -0.49278 -0.46372 Cosine: 0.958 > 0.840 Length: 0.692 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.11827805 RMS(Int)= 0.00561307 Iteration 2 RMS(Cart)= 0.00921926 RMS(Int)= 0.00090915 Iteration 3 RMS(Cart)= 0.00004373 RMS(Int)= 0.00090847 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.45971 0.04479 0.07537 0.01304 0.08841 2.54812 R2 1.78629 0.02593 0.06292 -0.00558 0.05734 1.84363 R3 2.45765 0.04448 0.07458 0.01315 0.08773 2.54538 R4 1.78647 0.02613 0.06317 -0.00537 0.05780 1.84428 R5 2.30698 -0.01456 -0.00426 -0.02548 -0.02975 2.27724 R6 2.30905 -0.01322 -0.00246 -0.02455 -0.02701 2.28204 R7 2.80873 0.00201 0.01364 -0.01014 0.00351 2.81224 R8 1.92806 -0.00079 -0.00208 -0.00067 -0.00275 1.92530 R9 1.92798 -0.00096 -0.00284 -0.00044 -0.00328 1.92470 R10 2.89814 -0.00797 -0.02688 -0.01281 -0.03969 2.85845 R11 2.83070 0.01684 0.04371 0.02456 0.06826 2.89897 R12 2.08172 0.00163 0.00760 -0.00231 0.00530 2.08702 R13 2.82207 0.01497 0.04074 0.01891 0.05964 2.88171 R14 2.07602 0.00119 0.00466 -0.00039 0.00427 2.08029 R15 2.07288 0.00010 0.00276 -0.00370 -0.00095 2.07194 A1 2.05508 -0.01372 -0.03990 -0.10459 -0.14449 1.91058 A2 2.04895 -0.01503 -0.04560 -0.10884 -0.15444 1.89451 A3 1.89153 0.00067 0.00541 -0.00123 0.00395 1.89548 A4 1.90123 0.00433 0.01716 0.02000 0.03695 1.93818 A5 1.84551 -0.00156 -0.00570 0.00467 -0.00150 1.84400 A6 1.90949 0.00012 -0.00767 0.00219 -0.00902 1.90047 A7 1.89671 0.00251 0.00274 -0.00942 -0.01007 1.88664 A8 1.89928 0.00373 0.03235 0.08859 0.12049 2.01977 A9 1.98190 -0.00731 -0.02932 -0.06979 -0.10092 1.88098 A10 1.87972 0.00094 0.00317 0.01370 0.01353 1.89324 A11 1.89528 0.00041 0.00278 -0.01803 -0.01695 1.87832 A12 2.00006 -0.00902 -0.02394 -0.04171 -0.06574 1.93431 A13 1.90401 0.00192 0.00203 0.01342 0.01559 1.91960 A14 1.89488 0.00194 0.00226 0.00833 0.01031 1.90519 A15 1.88095 0.00332 0.00629 0.01654 0.02271 1.90367 A16 1.91861 0.00338 0.01582 -0.00552 0.00978 1.92839 A17 1.86029 -0.00107 -0.00095 0.01285 0.01138 1.87168 A18 2.07795 0.00624 0.03137 -0.01544 0.01574 2.09369 A19 2.06625 -0.00849 -0.02863 -0.01472 -0.04353 2.02271 A20 2.13890 0.00225 -0.00280 0.03074 0.02774 2.16665 A21 2.08079 0.00578 0.02980 -0.01609 0.01351 2.09430 A22 2.06020 -0.00807 -0.02908 -0.01025 -0.03953 2.02067 A23 2.14186 0.00228 -0.00102 0.02756 0.02634 2.16821 D1 3.13124 -0.00155 -0.00156 -0.07365 -0.07495 3.05629 D2 -0.02366 -0.00168 -0.01931 -0.02536 -0.04494 -0.06860 D3 3.13435 -0.00053 0.00828 -0.04854 -0.03997 3.09439 D4 -0.03402 -0.00088 -0.01640 0.00155 -0.01514 -0.04916 D5 -1.05344 -0.00344 -0.02437 -0.10079 -0.12619 -1.17963 D6 3.05695 0.00392 0.01573 -0.00914 0.00769 3.06465 D7 0.99604 -0.00011 -0.00651 -0.03224 -0.03845 0.95759 D8 -3.05344 -0.00421 -0.02920 -0.11609 -0.14657 3.08318 D9 1.05696 0.00315 0.01090 -0.02444 -0.01269 1.04427 D10 -1.00395 -0.00088 -0.01134 -0.04754 -0.05883 -1.06279 D11 2.94144 0.00191 -0.11616 0.23589 0.11881 3.06025 D12 0.83123 0.00230 -0.10940 0.23284 0.12262 0.95385 D13 -1.18954 0.00148 -0.11059 0.20578 0.09438 -1.09516 D14 -1.21955 0.00024 -0.13933 0.17780 0.03913 -1.18042 D15 2.95343 0.00064 -0.13257 0.17475 0.04294 2.99637 D16 0.93265 -0.00019 -0.13376 0.14768 0.01471 0.94736 D17 0.87970 -0.00315 -0.15233 0.12105 -0.03124 0.84846 D18 -1.23051 -0.00275 -0.14557 0.11800 -0.02743 -1.25793 D19 3.03190 -0.00358 -0.14675 0.09093 -0.05566 2.97624 D20 -1.16291 -0.00373 -0.03747 -0.10590 -0.14229 -1.30520 D21 1.96488 -0.00383 -0.05605 -0.05621 -0.11101 1.85388 D22 2.99096 -0.00079 -0.00923 -0.05505 -0.06446 2.92651 D23 -0.16442 -0.00090 -0.02781 -0.00536 -0.03318 -0.19761 D24 0.90054 0.00238 0.00388 -0.01538 -0.01266 0.88788 D25 -2.25485 0.00228 -0.01470 0.03431 0.01862 -2.23623 D26 3.02401 -0.00061 -0.00574 -0.05643 -0.06216 2.96185 D27 -0.14536 -0.00092 -0.03141 -0.00522 -0.03643 -0.18178 D28 -1.13631 -0.00164 -0.01434 -0.05453 -0.06921 -1.20552 D29 1.97751 -0.00195 -0.04000 -0.00332 -0.04347 1.93403 D30 0.88460 0.00074 -0.00396 -0.03297 -0.03689 0.84771 D31 -2.28477 0.00043 -0.02963 0.01824 -0.01115 -2.29593 Item Value Threshold Converged? Maximum Force 0.044788 0.002500 NO RMS Force 0.010288 0.001667 NO Maximum Displacement 0.320657 0.010000 NO RMS Displacement 0.123056 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.340469 0.000000 3 O 2.212084 3.838962 0.000000 4 O 3.864621 2.213353 3.194618 0.000000 5 N 3.042147 4.870783 3.305571 4.242863 0.000000 6 C 2.445035 3.722760 2.424976 2.781700 1.488171 7 C 3.693323 2.434363 2.718849 2.419801 2.441344 8 C 1.348406 4.131445 1.205063 3.031698 2.446684 9 C 4.129150 1.346957 2.998120 1.207602 3.801154 10 H 0.975608 5.647682 3.004506 4.018949 2.830463 11 H 5.629515 0.975948 3.983536 2.999294 4.734498 12 H 3.923518 5.057712 4.191849 4.550058 1.018826 13 H 2.774115 5.729662 3.660403 4.812222 1.018506 14 H 2.646843 3.954695 3.142362 2.510316 2.204787 15 H 4.561064 2.784755 3.796181 3.064508 2.643338 16 H 3.954488 2.664515 2.502476 3.179567 2.694832 6 7 8 9 10 6 C 0.000000 7 C 1.512626 0.000000 8 C 1.534067 2.461293 0.000000 9 C 2.500758 1.524934 2.991129 0.000000 10 H 2.389494 3.827965 1.909685 4.346867 0.000000 11 H 3.826765 2.364010 4.328730 1.898173 5.953027 12 H 2.054265 2.688874 3.333024 4.057160 3.557757 13 H 2.083466 3.340769 2.658567 4.568901 2.381408 14 H 1.104403 2.136937 2.144471 2.633946 2.292659 15 H 2.153626 1.100842 3.428006 2.152752 4.522159 16 H 2.139811 1.096423 2.630406 2.167491 4.282533 11 12 13 14 15 11 H 0.000000 12 H 4.875756 0.000000 13 H 5.672749 1.623371 0.000000 14 H 4.263224 2.464195 2.533356 0.000000 15 H 2.549034 2.461076 3.605492 2.552026 0.000000 16 H 2.287076 3.097761 3.613165 3.041262 1.769012 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.285198 -1.170229 -0.331132 2 8 0 -2.886494 -0.033014 0.362379 3 8 0 0.677156 -1.197887 1.187666 4 8 0 -1.478939 -0.841170 -1.142481 5 7 0 1.629769 1.770627 0.088917 6 6 0 0.698336 0.689893 -0.334287 7 6 0 -0.670418 0.967837 0.246485 8 6 0 1.200068 -0.631859 0.261193 9 6 0 -1.688693 -0.051288 -0.253440 10 1 0 2.534335 -0.630980 -1.105053 11 1 0 -2.858925 0.632973 1.075245 12 1 0 1.346169 2.639137 -0.361935 13 1 0 2.576346 1.587032 -0.239167 14 1 0 0.593545 0.547005 -1.424383 15 1 0 -1.002320 1.977832 -0.039181 16 1 0 -0.608656 0.943512 1.340897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6024125 1.1447003 0.9697675 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.0832565051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.278347950 A.U. after 16 cycles Convg = 0.5790D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009154892 RMS 0.002847608 Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.88D-01 RLast= 5.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00445 0.00738 0.01352 0.01398 0.01977 Eigenvalues --- 0.02345 0.03961 0.04010 0.04382 0.04530 Eigenvalues --- 0.05093 0.05526 0.05680 0.06634 0.09355 Eigenvalues --- 0.12791 0.15483 0.16003 0.16036 0.16046 Eigenvalues --- 0.16837 0.18038 0.22127 0.24351 0.25000 Eigenvalues --- 0.25048 0.27096 0.27790 0.34218 0.34364 Eigenvalues --- 0.34402 0.34566 0.36715 0.37803 0.43866 Eigenvalues --- 0.43975 0.62249 0.77091 0.83233 0.93237 Eigenvalues --- 0.94628 1.001791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.90831 0.09169 Cosine: 0.965 > 0.500 Length: 1.037 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06891895 RMS(Int)= 0.00214509 Iteration 2 RMS(Cart)= 0.00227789 RMS(Int)= 0.00028713 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00028713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028713 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54812 0.00915 -0.00811 0.02223 0.01412 2.56224 R2 1.84363 -0.00326 -0.00526 0.00352 -0.00174 1.84189 R3 2.54538 0.00881 -0.00804 0.02179 0.01375 2.55913 R4 1.84428 -0.00344 -0.00530 0.00336 -0.00194 1.84233 R5 2.27724 -0.00042 0.00273 -0.00563 -0.00290 2.27434 R6 2.28204 -0.00057 0.00248 -0.00534 -0.00286 2.27918 R7 2.81224 -0.00754 -0.00032 -0.02095 -0.02127 2.79097 R8 1.92530 0.00079 0.00025 0.00127 0.00152 1.92682 R9 1.92470 0.00065 0.00030 0.00106 0.00136 1.92605 R10 2.85845 0.00902 0.00364 0.02574 0.02938 2.88783 R11 2.89897 0.00477 -0.00626 0.02143 0.01518 2.91414 R12 2.08702 -0.00123 -0.00049 -0.00357 -0.00406 2.08296 R13 2.88171 0.00069 -0.00547 0.00941 0.00394 2.88565 R14 2.08029 -0.00058 -0.00039 -0.00131 -0.00170 2.07859 R15 2.07194 -0.00122 0.00009 -0.00425 -0.00416 2.06778 A1 1.91058 0.00431 0.01325 -0.00051 0.01274 1.92333 A2 1.89451 0.00616 0.01416 0.00907 0.02323 1.91774 A3 1.89548 0.00112 -0.00036 0.00825 0.00790 1.90338 A4 1.93818 -0.00143 -0.00339 -0.00012 -0.00350 1.93468 A5 1.84400 0.00050 0.00014 0.00748 0.00764 1.85164 A6 1.90047 0.00049 0.00083 0.00987 0.01093 1.91140 A7 1.88664 -0.00259 0.00092 -0.00687 -0.00607 1.88057 A8 2.01977 -0.00106 -0.01105 -0.01287 -0.02393 1.99584 A9 1.88098 0.00484 0.00925 0.01911 0.02845 1.90943 A10 1.89324 -0.00121 -0.00124 -0.00307 -0.00400 1.88924 A11 1.87832 0.00003 0.00155 -0.00389 -0.00238 1.87594 A12 1.93431 0.00401 0.00603 0.00225 0.00830 1.94261 A13 1.91960 -0.00006 -0.00143 0.00698 0.00557 1.92517 A14 1.90519 -0.00180 -0.00095 -0.00316 -0.00406 1.90113 A15 1.90367 -0.00270 -0.00208 -0.01112 -0.01322 1.89044 A16 1.92839 -0.00045 -0.00090 -0.00155 -0.00241 1.92598 A17 1.87168 0.00089 -0.00104 0.00681 0.00579 1.87746 A18 2.09369 0.00172 -0.00144 0.00924 0.00651 2.10020 A19 2.02271 -0.00250 0.00399 -0.01541 -0.01271 2.01000 A20 2.16665 0.00082 -0.00254 0.00755 0.00372 2.17037 A21 2.09430 0.00232 -0.00124 0.01058 0.00900 2.10330 A22 2.02067 -0.00024 0.00362 -0.00641 -0.00312 2.01755 A23 2.16821 -0.00208 -0.00242 -0.00425 -0.00699 2.16122 D1 3.05629 0.00036 0.00687 0.00876 0.01564 3.07193 D2 -0.06860 -0.00221 0.00412 -0.07948 -0.07536 -0.14397 D3 3.09439 0.00057 0.00366 0.00806 0.01189 3.10628 D4 -0.04916 -0.00117 0.00139 -0.03628 -0.03506 -0.08422 D5 -1.17963 0.00226 0.01157 -0.01933 -0.00770 -1.18732 D6 3.06465 -0.00233 -0.00071 -0.04356 -0.04423 3.02041 D7 0.95759 0.00029 0.00353 -0.02476 -0.02136 0.93623 D8 3.08318 0.00180 0.01344 -0.03317 -0.01965 3.06352 D9 1.04427 -0.00279 0.00116 -0.05740 -0.05619 0.98807 D10 -1.06279 -0.00017 0.00539 -0.03860 -0.03332 -1.09611 D11 3.06025 -0.00170 -0.01089 -0.07531 -0.08622 2.97403 D12 0.95385 -0.00088 -0.01124 -0.06744 -0.07873 0.87512 D13 -1.09516 -0.00086 -0.00865 -0.07789 -0.08658 -1.18173 D14 -1.18042 -0.00185 -0.00359 -0.06770 -0.07123 -1.25165 D15 2.99637 -0.00104 -0.00394 -0.05983 -0.06374 2.93263 D16 0.94736 -0.00102 -0.00135 -0.07028 -0.07158 0.87577 D17 0.84846 0.00012 0.00286 -0.06374 -0.06088 0.78758 D18 -1.25793 0.00094 0.00251 -0.05588 -0.05339 -1.31132 D19 2.97624 0.00096 0.00510 -0.06632 -0.06124 2.91500 D20 -1.30520 0.00227 0.01305 0.01854 0.03145 -1.27375 D21 1.85388 -0.00043 0.01018 -0.07383 -0.06372 1.79015 D22 2.92651 0.00048 0.00591 0.00031 0.00623 2.93273 D23 -0.19761 -0.00222 0.00304 -0.09206 -0.08895 -0.28655 D24 0.88788 -0.00063 0.00116 -0.00396 -0.00277 0.88511 D25 -2.23623 -0.00332 -0.00171 -0.09633 -0.09794 -2.33417 D26 2.96185 0.00021 0.00570 -0.00756 -0.00192 2.95993 D27 -0.18178 -0.00161 0.00334 -0.05399 -0.05060 -0.23238 D28 -1.20552 0.00091 0.00635 -0.00473 0.00154 -1.20397 D29 1.93403 -0.00091 0.00399 -0.05116 -0.04713 1.88690 D30 0.84771 0.00010 0.00338 -0.00405 -0.00072 0.84700 D31 -2.29593 -0.00172 0.00102 -0.05048 -0.04939 -2.34531 Item Value Threshold Converged? Maximum Force 0.009155 0.002500 NO RMS Force 0.002848 0.001667 NO Maximum Displacement 0.274877 0.010000 NO RMS Displacement 0.068713 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.447573 0.000000 3 O 2.221508 4.040370 0.000000 4 O 4.016588 2.224196 3.470484 0.000000 5 N 3.012172 4.889853 3.272732 4.231578 0.000000 6 C 2.448400 3.748824 2.433338 2.799512 1.476917 7 C 3.733888 2.439796 2.786428 2.415998 2.454489 8 C 1.355878 4.233571 1.203527 3.180132 2.438838 9 C 4.229801 1.354233 3.196645 1.206089 3.808516 10 H 0.974687 5.702101 3.017054 4.079162 2.833087 11 H 5.718056 0.974921 4.125898 3.017530 4.783681 12 H 3.885266 5.064344 4.179627 4.492364 1.019631 13 H 2.703208 5.748307 3.585482 4.807084 1.019224 14 H 2.641764 3.961150 3.170432 2.477914 2.176887 15 H 4.588812 2.776278 3.842528 3.035972 2.633781 16 H 3.976364 2.664177 2.507628 3.185165 2.750221 6 7 8 9 10 6 C 0.000000 7 C 1.528174 0.000000 8 C 1.542098 2.505815 0.000000 9 C 2.522439 1.527020 3.094573 0.000000 10 H 2.402406 3.859835 1.923802 4.393647 0.000000 11 H 3.869148 2.392079 4.412383 1.918922 6.013852 12 H 2.050423 2.710828 3.330773 4.045890 3.537291 13 H 2.071617 3.352720 2.619095 4.577454 2.366258 14 H 1.102255 2.145938 2.148107 2.629401 2.275143 15 H 2.170651 1.099941 3.461539 2.144119 4.550046 16 H 2.148814 1.094221 2.645103 2.165934 4.313232 11 12 13 14 15 11 H 0.000000 12 H 4.933869 0.000000 13 H 5.717219 1.629278 0.000000 14 H 4.296555 2.432477 2.510892 0.000000 15 H 2.576311 2.469139 3.607457 2.586648 0.000000 16 H 2.299585 3.177486 3.652342 3.040361 1.770272 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.366529 -1.076912 0.412456 2 8 0 2.932851 -0.108446 -0.396678 3 8 0 -0.867224 -1.205373 -1.221766 4 8 0 1.554315 -0.757563 1.223611 5 7 0 -1.565419 1.783617 -0.086317 6 6 0 -0.664677 0.679916 0.303290 7 6 0 0.714016 0.903003 -0.316994 8 6 0 -1.265392 -0.631714 -0.241533 9 6 0 1.740316 -0.078525 0.244345 10 1 0 -2.519305 -0.545179 1.214911 11 1 0 2.902621 0.470805 -1.180275 12 1 0 -1.250133 2.644145 0.360599 13 1 0 -2.511183 1.617858 0.255546 14 1 0 -0.538043 0.559207 1.391573 15 1 0 1.064448 1.925045 -0.110844 16 1 0 0.636642 0.793068 -1.402925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6046169 1.0805687 0.9457204 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.9067380650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.279719438 A.U. after 16 cycles Convg = 0.4748D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003037092 RMS 0.000932426 Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.99D-01 RLast= 3.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00430 0.00710 0.01218 0.01372 0.02029 Eigenvalues --- 0.03094 0.03853 0.04010 0.04318 0.04515 Eigenvalues --- 0.05158 0.05407 0.05541 0.06796 0.09480 Eigenvalues --- 0.12816 0.15694 0.15996 0.16028 0.16049 Eigenvalues --- 0.16990 0.18213 0.22070 0.23783 0.25010 Eigenvalues --- 0.25077 0.27181 0.28596 0.33704 0.34361 Eigenvalues --- 0.34417 0.34597 0.37037 0.37762 0.43887 Eigenvalues --- 0.44008 0.61360 0.77091 0.80905 0.93279 Eigenvalues --- 0.94650 1.001271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.72578 0.16366 0.32807 -0.16656 -0.05094 Cosine: 0.892 > 0.670 Length: 0.873 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02298048 RMS(Int)= 0.00039506 Iteration 2 RMS(Cart)= 0.00063781 RMS(Int)= 0.00007484 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56224 0.00304 -0.00348 0.00688 0.00340 2.56563 R2 1.84189 -0.00269 0.00229 -0.00502 -0.00273 1.83916 R3 2.55913 0.00155 -0.00340 0.00561 0.00221 2.56134 R4 1.84233 -0.00289 0.00234 -0.00527 -0.00294 1.83940 R5 2.27434 0.00009 0.00289 -0.00288 0.00002 2.27435 R6 2.27918 0.00088 0.00284 -0.00223 0.00061 2.27979 R7 2.79097 -0.00171 0.00716 -0.01245 -0.00529 2.78568 R8 1.92682 -0.00033 -0.00041 0.00002 -0.00038 1.92644 R9 1.92605 -0.00047 -0.00041 -0.00023 -0.00065 1.92541 R10 2.88783 -0.00156 -0.00763 0.00635 -0.00128 2.88655 R11 2.91414 -0.00117 -0.00532 0.00440 -0.00092 2.91322 R12 2.08296 0.00034 0.00157 -0.00112 0.00045 2.08341 R13 2.88565 -0.00074 -0.00174 0.00068 -0.00106 2.88459 R14 2.07859 -0.00064 0.00063 -0.00209 -0.00146 2.07713 R15 2.06778 0.00048 0.00159 -0.00086 0.00073 2.06851 A1 1.92333 0.00107 0.00473 0.00242 0.00715 1.93047 A2 1.91774 0.00094 0.00204 0.00557 0.00760 1.92534 A3 1.90338 0.00052 -0.00188 0.00645 0.00456 1.90793 A4 1.93468 -0.00019 -0.00043 0.00026 -0.00018 1.93450 A5 1.85164 0.00015 -0.00264 0.00654 0.00388 1.85552 A6 1.91140 0.00038 -0.00339 0.00480 0.00136 1.91276 A7 1.88057 -0.00015 0.00263 -0.00390 -0.00144 1.87913 A8 1.99584 -0.00009 -0.00039 -0.00330 -0.00366 1.99218 A9 1.90943 -0.00037 -0.00181 0.00387 0.00200 1.91143 A10 1.88924 -0.00026 0.00029 -0.00295 -0.00259 1.88666 A11 1.87594 0.00048 0.00291 0.00177 0.00462 1.88056 A12 1.94261 0.00108 0.00124 0.00415 0.00541 1.94802 A13 1.92517 -0.00061 -0.00297 -0.00102 -0.00401 1.92116 A14 1.90113 -0.00065 0.00043 -0.00371 -0.00322 1.89792 A15 1.89044 -0.00024 0.00183 -0.00465 -0.00286 1.88758 A16 1.92598 0.00006 0.00212 0.00132 0.00346 1.92944 A17 1.87746 0.00033 -0.00284 0.00394 0.00108 1.87854 A18 2.10020 0.00037 0.00003 0.00284 0.00256 2.10276 A19 2.01000 -0.00051 0.00421 -0.00569 -0.00178 2.00822 A20 2.17037 0.00027 -0.00357 0.00557 0.00169 2.17206 A21 2.10330 -0.00120 -0.00064 -0.00159 -0.00230 2.10100 A22 2.01755 0.00016 0.00113 -0.00059 0.00047 2.01802 A23 2.16122 0.00108 -0.00028 0.00294 0.00260 2.16381 D1 3.07193 -0.00227 0.00374 -0.05768 -0.05390 3.01804 D2 -0.14397 -0.00035 0.02164 -0.01871 0.00287 -0.14109 D3 3.10628 -0.00086 0.00292 -0.02149 -0.01855 3.08772 D4 -0.08422 0.00006 0.00786 -0.00471 0.00312 -0.08110 D5 -1.18732 -0.00008 0.01111 -0.02611 -0.01498 -1.20230 D6 3.02041 0.00025 0.01384 -0.03119 -0.01731 3.00311 D7 0.93623 -0.00020 0.00882 -0.02863 -0.01986 0.91637 D8 3.06352 -0.00045 0.01573 -0.03807 -0.02233 3.04119 D9 0.98807 -0.00013 0.01846 -0.04314 -0.02466 0.96341 D10 -1.09611 -0.00058 0.01343 -0.04059 -0.02721 -1.12332 D11 2.97403 -0.00000 -0.01597 -0.00015 -0.01615 2.95788 D12 0.87512 -0.00000 -0.01701 0.00365 -0.01341 0.86171 D13 -1.18173 0.00034 -0.01214 0.00168 -0.01049 -1.19222 D14 -1.25165 -0.00018 -0.01617 0.00021 -0.01592 -1.26757 D15 2.93263 -0.00018 -0.01721 0.00401 -0.01318 2.91946 D16 0.87577 0.00016 -0.01234 0.00204 -0.01025 0.86552 D17 0.78758 0.00004 -0.01355 0.00278 -0.01076 0.77682 D18 -1.31132 0.00004 -0.01459 0.00658 -0.00802 -1.31934 D19 2.91500 0.00038 -0.00972 0.00462 -0.00510 2.90991 D20 -1.27375 -0.00137 -0.00044 -0.05382 -0.05425 -1.32800 D21 1.79015 0.00063 0.01831 -0.01323 0.00512 1.79527 D22 2.93273 -0.00153 0.00335 -0.05949 -0.05617 2.87656 D23 -0.28655 0.00048 0.02210 -0.01890 0.00320 -0.28336 D24 0.88511 -0.00129 0.00230 -0.05905 -0.05677 0.82835 D25 -2.33417 0.00072 0.02105 -0.01846 0.00260 -2.33157 D26 2.95993 -0.00053 0.00610 -0.02745 -0.02139 2.93855 D27 -0.23238 0.00035 0.01121 -0.01019 0.00100 -0.23138 D28 -1.20397 -0.00077 0.00433 -0.02918 -0.02488 -1.22885 D29 1.88690 0.00011 0.00944 -0.01193 -0.00249 1.88441 D30 0.84700 -0.00048 0.00308 -0.02642 -0.02331 0.82368 D31 -2.34531 0.00040 0.00819 -0.00916 -0.00092 -2.34624 Item Value Threshold Converged? Maximum Force 0.003037 0.002500 NO RMS Force 0.000932 0.001667 YES Maximum Displacement 0.119247 0.010000 NO RMS Displacement 0.023090 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.426615 0.000000 3 O 2.224725 4.045071 0.000000 4 O 3.999330 2.224049 3.502688 0.000000 5 N 3.037981 4.889195 3.272037 4.234081 0.000000 6 C 2.448073 3.750592 2.433963 2.808517 1.474117 7 C 3.728852 2.440637 2.789605 2.417405 2.452844 8 C 1.357675 4.237860 1.203536 3.207773 2.434928 9 C 4.216382 1.355401 3.218869 1.206412 3.807288 10 H 0.973242 5.668653 3.019987 4.034029 2.883690 11 H 5.702586 0.973367 4.119603 3.019857 4.789941 12 H 3.899155 5.074718 4.183439 4.491240 1.019428 13 H 2.727795 5.746707 3.569139 4.814296 1.018882 14 H 2.623960 3.963496 3.173409 2.480604 2.172096 15 H 4.583556 2.784885 3.841749 3.033775 2.623558 16 H 3.977635 2.660062 2.502828 3.188841 2.751860 6 7 8 9 10 6 C 0.000000 7 C 1.527497 0.000000 8 C 1.541608 2.506633 0.000000 9 C 2.526067 1.526460 3.111054 0.000000 10 H 2.408077 3.853798 1.928893 4.363002 0.000000 11 H 3.874693 2.400391 4.410998 1.923691 5.994539 12 H 2.050959 2.719917 3.328219 4.047521 3.569712 13 H 2.068753 3.349821 2.603489 4.577823 2.435800 14 H 1.102494 2.143593 2.151338 2.628061 2.249018 15 H 2.166564 1.099168 3.458186 2.140931 4.546937 16 H 2.146138 1.094608 2.639212 2.168230 4.318483 11 12 13 14 15 11 H 0.000000 12 H 4.958230 0.000000 13 H 5.719455 1.631217 0.000000 14 H 4.304633 2.424305 2.514472 0.000000 15 H 2.599142 2.472610 3.601495 2.583753 0.000000 16 H 2.297672 3.193819 3.645394 3.036947 1.770659 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.344015 -1.099026 -0.431986 2 8 0 -2.927136 -0.118213 0.405346 3 8 0 0.882631 -1.188996 1.243025 4 8 0 -1.559679 -0.753253 -1.229641 5 7 0 1.561491 1.791956 0.077133 6 6 0 0.668754 0.681179 -0.299985 7 6 0 -0.712197 0.902783 0.314110 8 6 0 1.278428 -0.619589 0.259349 9 6 0 -1.741579 -0.073019 -0.250037 10 1 0 2.471257 -0.597573 -1.256337 11 1 0 -2.897578 0.447771 1.196694 12 1 0 1.254639 2.644621 -0.389812 13 1 0 2.512877 1.616956 -0.242803 14 1 0 0.543255 0.552910 -1.387777 15 1 0 -1.058558 1.924755 0.104877 16 1 0 -0.635416 0.794646 1.400654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5778727 1.0801453 0.9476988 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.5856428530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.279962231 A.U. after 16 cycles Convg = 0.4852D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001541734 RMS 0.000489651 Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.86D-01 RLast= 1.37D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00489 0.00610 0.01108 0.01375 0.02094 Eigenvalues --- 0.03346 0.04008 0.04277 0.04455 0.04822 Eigenvalues --- 0.05166 0.05526 0.05550 0.06795 0.09464 Eigenvalues --- 0.12924 0.15358 0.15931 0.16020 0.16057 Eigenvalues --- 0.17368 0.18282 0.21941 0.24170 0.24976 Eigenvalues --- 0.25079 0.27240 0.28801 0.34313 0.34359 Eigenvalues --- 0.34424 0.35805 0.36572 0.37732 0.43880 Eigenvalues --- 0.44028 0.62071 0.77086 0.77737 0.93203 Eigenvalues --- 0.94642 1.003221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.05300 0.13744 -0.12425 -0.14524 0.05716 DIIS coeff's: 0.02190 Cosine: 0.968 > 0.500 Length: 1.131 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02831118 RMS(Int)= 0.00048514 Iteration 2 RMS(Cart)= 0.00051245 RMS(Int)= 0.00002610 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002610 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56563 0.00116 0.00459 0.00299 0.00758 2.57321 R2 1.83916 -0.00153 -0.00003 -0.00208 -0.00211 1.83705 R3 2.56134 0.00036 0.00446 0.00143 0.00588 2.56722 R4 1.83940 -0.00154 -0.00006 -0.00220 -0.00226 1.83713 R5 2.27435 -0.00045 -0.00210 0.00065 -0.00145 2.27290 R6 2.27979 0.00024 -0.00198 0.00173 -0.00025 2.27953 R7 2.78568 -0.00016 -0.00481 -0.00111 -0.00592 2.77976 R8 1.92644 -0.00033 0.00020 -0.00113 -0.00092 1.92552 R9 1.92541 -0.00025 0.00017 -0.00112 -0.00095 1.92446 R10 2.88655 -0.00097 0.00447 -0.00683 -0.00236 2.88419 R11 2.91322 -0.00106 0.00482 -0.00466 0.00016 2.91337 R12 2.08341 0.00027 -0.00082 0.00166 0.00084 2.08426 R13 2.88459 -0.00092 0.00228 -0.00328 -0.00100 2.88359 R14 2.07713 -0.00008 -0.00038 -0.00081 -0.00118 2.07594 R15 2.06851 0.00018 -0.00096 0.00153 0.00057 2.06908 A1 1.93047 -0.00067 -0.00386 0.00209 -0.00176 1.92871 A2 1.92534 -0.00045 -0.00214 0.00295 0.00081 1.92615 A3 1.90793 0.00050 0.00171 0.00625 0.00794 1.91587 A4 1.93450 -0.00027 0.00072 -0.00117 -0.00048 1.93402 A5 1.85552 0.00003 0.00186 0.00325 0.00506 1.86059 A6 1.91276 0.00004 0.00208 -0.00011 0.00193 1.91470 A7 1.87913 0.00036 -0.00189 0.00218 0.00030 1.87943 A8 1.99218 0.00009 0.00085 0.00108 0.00192 1.99410 A9 1.91143 -0.00050 0.00082 -0.00277 -0.00197 1.90946 A10 1.88666 0.00005 -0.00026 -0.00233 -0.00268 1.88398 A11 1.88056 -0.00008 -0.00148 0.00181 0.00032 1.88088 A12 1.94802 -0.00007 -0.00102 0.00356 0.00254 1.95056 A13 1.92116 -0.00031 0.00177 -0.00609 -0.00432 1.91684 A14 1.89792 0.00008 -0.00043 -0.00201 -0.00248 1.89544 A15 1.88758 0.00035 -0.00147 0.00224 0.00079 1.88837 A16 1.92944 -0.00005 -0.00062 0.00269 0.00207 1.93151 A17 1.87854 0.00000 0.00193 -0.00059 0.00133 1.87987 A18 2.10276 -0.00026 0.00090 0.00048 0.00129 2.10405 A19 2.00822 -0.00004 -0.00376 -0.00086 -0.00471 2.00351 A20 2.17206 0.00028 0.00252 0.00006 0.00248 2.17455 A21 2.10100 -0.00066 0.00107 -0.00369 -0.00262 2.09838 A22 2.01802 0.00006 -0.00154 0.00037 -0.00117 2.01686 A23 2.16381 0.00059 0.00035 0.00329 0.00364 2.16745 D1 3.01804 -0.00008 -0.00474 -0.01646 -0.02121 2.99682 D2 -0.14109 -0.00113 -0.01570 -0.03555 -0.05123 -0.19232 D3 3.08772 -0.00005 -0.00201 -0.00641 -0.00843 3.07930 D4 -0.08110 -0.00029 -0.00625 -0.00749 -0.01373 -0.09483 D5 -1.20230 -0.00022 -0.00877 -0.02311 -0.03190 -1.23421 D6 3.00311 0.00014 -0.00983 -0.02099 -0.03080 2.97230 D7 0.91637 -0.00006 -0.00718 -0.02547 -0.03261 0.88376 D8 3.04119 -0.00040 -0.01245 -0.03017 -0.04266 2.99853 D9 0.96341 -0.00004 -0.01350 -0.02805 -0.04156 0.92186 D10 -1.12332 -0.00024 -0.01086 -0.03253 -0.04337 -1.16669 D11 2.95788 0.00017 0.00021 0.01834 0.01854 2.97642 D12 0.86171 -0.00002 0.00150 0.01727 0.01879 0.88050 D13 -1.19222 0.00012 -0.00157 0.02267 0.02110 -1.17112 D14 -1.26757 0.00034 -0.00039 0.01928 0.01888 -1.24869 D15 2.91946 0.00015 0.00090 0.01822 0.01913 2.93858 D16 0.86552 0.00028 -0.00217 0.02362 0.02144 0.88696 D17 0.77682 -0.00000 -0.00192 0.01861 0.01668 0.79350 D18 -1.31934 -0.00019 -0.00063 0.01754 0.01693 -1.30241 D19 2.90991 -0.00006 -0.00370 0.02294 0.01924 2.92915 D20 -1.32800 0.00025 -0.00350 -0.01948 -0.02297 -1.35097 D21 1.79527 -0.00085 -0.01497 -0.03943 -0.05439 1.74088 D22 2.87656 0.00026 -0.00530 -0.01907 -0.02436 2.85220 D23 -0.28336 -0.00084 -0.01678 -0.03901 -0.05578 -0.33914 D24 0.82835 0.00052 -0.00447 -0.01580 -0.02028 0.80806 D25 -2.33157 -0.00059 -0.01594 -0.03574 -0.05170 -2.38328 D26 2.93855 0.00009 -0.00514 -0.01129 -0.01642 2.92213 D27 -0.23138 -0.00017 -0.00953 -0.01255 -0.02207 -0.25345 D28 -1.22885 -0.00011 -0.00453 -0.01516 -0.01968 -1.24853 D29 1.88441 -0.00037 -0.00892 -0.01641 -0.02533 1.85908 D30 0.82368 0.00007 -0.00340 -0.01301 -0.01642 0.80726 D31 -2.34624 -0.00019 -0.00779 -0.01426 -0.02207 -2.36831 Item Value Threshold Converged? Maximum Force 0.001542 0.002500 YES RMS Force 0.000490 0.001667 YES Maximum Displacement 0.119985 0.010000 NO RMS Displacement 0.028311 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.404358 0.000000 3 O 2.228442 4.048742 0.000000 4 O 3.981074 2.225019 3.533708 0.000000 5 N 3.047601 4.888608 3.248149 4.241542 0.000000 6 C 2.447780 3.751426 2.434943 2.817193 1.470987 7 C 3.724878 2.441856 2.797504 2.419103 2.450949 8 C 1.361686 4.221356 1.202768 3.204825 2.432766 9 C 4.195817 1.358514 3.231953 1.206278 3.807260 10 H 0.972127 5.625551 3.020155 3.979094 2.925669 11 H 5.679621 0.972170 4.107214 3.020242 4.787041 12 H 3.895568 5.104925 4.171822 4.512736 1.018939 13 H 2.725399 5.741884 3.515221 4.826154 1.018380 14 H 2.614582 3.972243 3.186348 2.494393 2.170981 15 H 4.578084 2.794327 3.847459 3.027028 2.626461 16 H 3.985127 2.656584 2.510810 3.196432 2.738624 6 7 8 9 10 6 C 0.000000 7 C 1.526249 0.000000 8 C 1.541690 2.503941 0.000000 9 C 2.526774 1.525929 3.098316 0.000000 10 H 2.408881 3.840842 1.930459 4.318636 0.000000 11 H 3.872673 2.402915 4.389513 1.926055 5.959707 12 H 2.053304 2.739352 3.327165 4.070657 3.588431 13 H 2.065277 3.344965 2.582395 4.576666 2.497371 14 H 1.102941 2.140829 2.151978 2.633782 2.222647 15 H 2.161850 1.098542 3.455328 2.140596 4.534683 16 H 2.143438 1.094910 2.643053 2.169480 4.321533 11 12 13 14 15 11 H 0.000000 12 H 4.991829 0.000000 13 H 5.708133 1.633513 0.000000 14 H 4.310912 2.419627 2.527802 0.000000 15 H 2.620783 2.499934 3.608040 2.570106 0.000000 16 H 2.287855 3.201869 3.620563 3.035484 1.771260 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.320216 -1.122535 -0.440165 2 8 0 -2.920110 -0.118329 0.418691 3 8 0 0.899479 -1.151466 1.276408 4 8 0 -1.566153 -0.763176 -1.224988 5 7 0 1.567891 1.787237 0.064913 6 6 0 0.671858 0.682296 -0.309295 7 6 0 -0.710860 0.914277 0.293789 8 6 0 1.268574 -0.618896 0.263101 9 6 0 -1.738154 -0.074583 -0.249611 10 1 0 2.411125 -0.663577 -1.292294 11 1 0 -2.883208 0.447246 1.208550 12 1 0 1.294008 2.635419 -0.428862 13 1 0 2.526656 1.585514 -0.212892 14 1 0 0.549738 0.546560 -1.397018 15 1 0 -1.054647 1.930557 0.057612 16 1 0 -0.634887 0.833104 1.383040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5622897 1.0813047 0.9517309 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.5475829086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.280118176 A.U. after 12 cycles Convg = 0.7627D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001799294 RMS 0.000432038 Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.68D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00389 0.00541 0.01032 0.01376 0.02094 Eigenvalues --- 0.03151 0.04010 0.04255 0.04448 0.04847 Eigenvalues --- 0.05179 0.05548 0.05609 0.06796 0.09522 Eigenvalues --- 0.12926 0.15656 0.15991 0.16022 0.16183 Eigenvalues --- 0.17370 0.18280 0.22160 0.24925 0.25051 Eigenvalues --- 0.26088 0.27224 0.29036 0.34322 0.34363 Eigenvalues --- 0.34415 0.35806 0.37412 0.37920 0.43883 Eigenvalues --- 0.43984 0.63690 0.77092 0.81208 0.93153 Eigenvalues --- 0.94614 1.005801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.25055 -0.19406 -0.04068 0.00991 -0.07364 DIIS coeff's: 0.03031 0.01760 Cosine: 0.931 > 0.500 Length: 1.075 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01943956 RMS(Int)= 0.00017464 Iteration 2 RMS(Cart)= 0.00021330 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57321 -0.00142 0.00153 0.00003 0.00156 2.57478 R2 1.83705 -0.00047 -0.00175 0.00065 -0.00110 1.83595 R3 2.56722 -0.00180 0.00105 -0.00053 0.00052 2.56774 R4 1.83713 -0.00045 -0.00180 0.00066 -0.00115 1.83599 R5 2.27290 -0.00005 -0.00094 0.00054 -0.00040 2.27250 R6 2.27953 0.00021 -0.00061 0.00088 0.00028 2.27981 R7 2.77976 0.00057 -0.00257 0.00150 -0.00107 2.77869 R8 1.92552 -0.00021 -0.00021 -0.00052 -0.00073 1.92479 R9 1.92446 -0.00002 -0.00022 -0.00010 -0.00032 1.92414 R10 2.88419 0.00018 -0.00010 0.00160 0.00151 2.88570 R11 2.91337 -0.00102 0.00016 -0.00208 -0.00192 2.91145 R12 2.08426 0.00023 -0.00000 0.00099 0.00099 2.08525 R13 2.88359 -0.00117 -0.00041 -0.00287 -0.00328 2.88031 R14 2.07594 0.00028 -0.00049 0.00096 0.00047 2.07641 R15 2.06908 -0.00001 -0.00002 0.00009 0.00007 2.06915 A1 1.92871 -0.00104 -0.00169 -0.00427 -0.00596 1.92275 A2 1.92615 -0.00080 -0.00087 -0.00222 -0.00308 1.92307 A3 1.91587 -0.00029 0.00225 -0.00198 0.00027 1.91614 A4 1.93402 0.00000 0.00003 -0.00055 -0.00052 1.93351 A5 1.86059 0.00007 0.00180 -0.00036 0.00143 1.86201 A6 1.91470 0.00003 0.00085 -0.00023 0.00064 1.91533 A7 1.87943 -0.00003 -0.00042 -0.00135 -0.00170 1.87773 A8 1.99410 0.00002 0.00148 -0.00154 -0.00006 1.99403 A9 1.90946 -0.00008 -0.00121 0.00168 0.00049 1.90995 A10 1.88398 0.00008 -0.00069 0.00069 -0.00002 1.88396 A11 1.88088 -0.00002 -0.00025 0.00092 0.00070 1.88158 A12 1.95056 -0.00072 0.00041 -0.00218 -0.00177 1.94879 A13 1.91684 0.00020 -0.00090 0.00070 -0.00020 1.91664 A14 1.89544 0.00036 -0.00071 0.00168 0.00096 1.89639 A15 1.88837 0.00028 0.00017 0.00006 0.00025 1.88862 A16 1.93151 0.00012 0.00024 0.00157 0.00181 1.93332 A17 1.87987 -0.00022 0.00080 -0.00185 -0.00104 1.87883 A18 2.10405 -0.00052 -0.00022 -0.00052 -0.00076 2.10329 A19 2.00351 0.00073 -0.00142 0.00242 0.00098 2.00449 A20 2.17455 -0.00021 0.00151 -0.00189 -0.00040 2.17414 A21 2.09838 -0.00002 -0.00143 0.00162 0.00018 2.09856 A22 2.01686 0.00037 -0.00014 0.00100 0.00087 2.01773 A23 2.16745 -0.00035 0.00158 -0.00280 -0.00122 2.16623 D1 2.99682 -0.00034 -0.00997 -0.01146 -0.02145 2.97537 D2 -0.19232 -0.00036 -0.01410 -0.01134 -0.02542 -0.21775 D3 3.07930 -0.00004 -0.00440 0.00138 -0.00303 3.07627 D4 -0.09483 -0.00007 -0.00342 -0.00463 -0.00804 -0.10288 D5 -1.23421 -0.00018 -0.01105 -0.00865 -0.01970 -1.25390 D6 2.97230 -0.00008 -0.00988 -0.00974 -0.01964 2.95267 D7 0.88376 -0.00004 -0.01031 -0.00899 -0.01929 0.86448 D8 2.99853 -0.00009 -0.01465 -0.00665 -0.02130 2.97723 D9 0.92186 0.00001 -0.01348 -0.00775 -0.02125 0.90061 D10 -1.16669 0.00005 -0.01391 -0.00700 -0.02089 -1.18758 D11 2.97642 0.00016 0.01125 0.00527 0.01653 2.99295 D12 0.88050 0.00015 0.01136 0.00613 0.01750 0.89800 D13 -1.17112 0.00009 0.01132 0.00698 0.01831 -1.15281 D14 -1.24869 0.00009 0.01066 0.00448 0.01513 -1.23356 D15 2.93858 0.00007 0.01076 0.00535 0.01610 2.95468 D16 0.88696 0.00002 0.01073 0.00620 0.01691 0.90387 D17 0.79350 0.00007 0.00934 0.00687 0.01621 0.80971 D18 -1.30241 0.00005 0.00944 0.00773 0.01718 -1.28523 D19 2.92915 -0.00001 0.00941 0.00858 0.01799 2.94714 D20 -1.35097 -0.00009 -0.01021 -0.01172 -0.02193 -1.37290 D21 1.74088 -0.00011 -0.01453 -0.01155 -0.02609 1.71479 D22 2.85220 -0.00006 -0.01038 -0.01160 -0.02198 2.83023 D23 -0.33914 -0.00008 -0.01470 -0.01143 -0.02614 -0.36528 D24 0.80806 -0.00010 -0.00878 -0.01384 -0.02261 0.78546 D25 -2.38328 -0.00012 -0.01310 -0.01367 -0.02677 -2.41005 D26 2.92213 0.00001 -0.00666 -0.00137 -0.00803 2.91410 D27 -0.25345 -0.00002 -0.00568 -0.00755 -0.01323 -0.26668 D28 -1.24853 -0.00001 -0.00741 -0.00181 -0.00922 -1.25775 D29 1.85908 -0.00003 -0.00643 -0.00800 -0.01443 1.84465 D30 0.80726 -0.00004 -0.00616 -0.00312 -0.00930 0.79797 D31 -2.36831 -0.00006 -0.00518 -0.00931 -0.01450 -2.38281 Item Value Threshold Converged? Maximum Force 0.001799 0.002500 YES RMS Force 0.000432 0.001667 YES Maximum Displacement 0.085707 0.010000 NO RMS Displacement 0.019430 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.382642 0.000000 3 O 2.228512 4.043789 0.000000 4 O 3.951832 2.225502 3.535127 0.000000 5 N 3.058227 4.888176 3.233887 4.240302 0.000000 6 C 2.448343 3.749653 2.433582 2.814057 1.470422 7 C 3.723318 2.441246 2.801617 2.416878 2.451699 8 C 1.362513 4.208818 1.202557 3.191530 2.429972 9 C 4.174921 1.358787 3.230008 1.206424 3.806391 10 H 0.971544 5.587747 3.015871 3.925497 2.954334 11 H 5.660166 0.971563 4.096279 3.018603 4.783725 12 H 3.896061 5.120896 4.162658 4.519022 1.018553 13 H 2.732741 5.737723 3.485307 4.825218 1.018213 14 H 2.607940 3.976962 3.191953 2.498203 2.170849 15 H 4.577892 2.798093 3.852668 3.020586 2.634882 16 H 3.995490 2.654570 2.522415 3.198986 2.731608 6 7 8 9 10 6 C 0.000000 7 C 1.527045 0.000000 8 C 1.540674 2.504188 0.000000 9 C 2.524478 1.524192 3.086535 0.000000 10 H 2.407249 3.830254 1.926916 4.280692 0.000000 11 H 3.868388 2.400571 4.375251 1.923859 5.928731 12 H 2.052704 2.749442 3.322999 4.081893 3.601392 13 H 2.064301 3.344002 2.569719 4.573971 2.542149 14 H 1.103465 2.141897 2.151997 2.638164 2.202563 15 H 2.162589 1.098791 3.456768 2.139446 4.526436 16 H 2.144869 1.094948 2.652145 2.169282 4.324884 11 12 13 14 15 11 H 0.000000 12 H 5.007625 0.000000 13 H 5.699382 1.633938 0.000000 14 H 4.312640 2.413479 2.534365 0.000000 15 H 2.628642 2.519509 3.617453 2.564076 0.000000 16 H 2.279738 3.203675 3.608778 3.038347 1.770819 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.298873 -1.143719 -0.440498 2 8 0 -2.914231 -0.117731 0.421902 3 8 0 0.903280 -1.124404 1.296802 4 8 0 -1.558517 -0.774944 -1.216075 5 7 0 1.573246 1.785524 0.055233 6 6 0 0.673725 0.683257 -0.316265 7 6 0 -0.711864 0.925622 0.278098 8 6 0 1.262281 -0.615031 0.268308 9 6 0 -1.732743 -0.076501 -0.247942 10 1 0 2.365394 -0.712587 -1.308598 11 1 0 -2.875259 0.454797 1.205885 12 1 0 1.318315 2.626884 -0.459134 13 1 0 2.535085 1.568005 -0.198361 14 1 0 0.556764 0.540807 -1.404228 15 1 0 -1.057082 1.935913 0.018330 16 1 0 -0.639576 0.869820 1.369231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5521970 1.0862945 0.9560880 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.8218492221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.280157309 A.U. after 11 cycles Convg = 0.8747D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001891138 RMS 0.000359635 Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00318 0.00557 0.00988 0.01376 0.02273 Eigenvalues --- 0.03128 0.04011 0.04263 0.04456 0.04850 Eigenvalues --- 0.05195 0.05551 0.05589 0.06843 0.09543 Eigenvalues --- 0.12943 0.15777 0.15989 0.16033 0.16116 Eigenvalues --- 0.17332 0.18436 0.22061 0.24461 0.25053 Eigenvalues --- 0.25334 0.27334 0.29937 0.34033 0.34378 Eigenvalues --- 0.34484 0.34684 0.36514 0.38166 0.43901 Eigenvalues --- 0.44084 0.62442 0.77092 0.84699 0.93029 Eigenvalues --- 0.94675 1.004761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.21947 -0.15172 -0.15506 0.00735 0.05758 DIIS coeff's: 0.02768 -0.00336 -0.00193 Cosine: 0.875 > 0.500 Length: 1.244 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00785146 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00003004 RMS(Int)= 0.00001286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57478 -0.00168 -0.00221 -0.00057 -0.00278 2.57200 R2 1.83595 0.00020 -0.00101 0.00056 -0.00045 1.83550 R3 2.56774 -0.00189 -0.00241 -0.00083 -0.00324 2.56450 R4 1.83599 0.00015 -0.00101 0.00047 -0.00054 1.83545 R5 2.27250 0.00040 0.00068 0.00012 0.00081 2.27331 R6 2.27981 0.00027 0.00081 -0.00007 0.00074 2.28055 R7 2.77869 0.00079 0.00151 0.00097 0.00248 2.78117 R8 1.92479 0.00008 -0.00026 0.00036 0.00010 1.92488 R9 1.92414 0.00010 -0.00012 0.00035 0.00023 1.92437 R10 2.88570 -0.00019 -0.00130 0.00100 -0.00031 2.88539 R11 2.91145 -0.00060 -0.00287 0.00009 -0.00278 2.90867 R12 2.08525 -0.00008 0.00048 -0.00052 -0.00005 2.08520 R13 2.88031 -0.00030 -0.00216 0.00021 -0.00195 2.87835 R14 2.07641 0.00012 0.00021 0.00025 0.00047 2.07688 R15 2.06915 -0.00004 0.00036 -0.00037 -0.00002 2.06913 A1 1.92275 -0.00018 -0.00004 -0.00058 -0.00062 1.92213 A2 1.92307 -0.00027 0.00008 -0.00082 -0.00074 1.92233 A3 1.91614 -0.00015 -0.00050 -0.00119 -0.00168 1.91446 A4 1.93351 -0.00007 -0.00060 -0.00093 -0.00152 1.93199 A5 1.86201 -0.00001 -0.00028 -0.00106 -0.00132 1.86069 A6 1.91533 0.00004 -0.00056 0.00023 -0.00028 1.91505 A7 1.87773 0.00014 0.00049 -0.00019 0.00034 1.87807 A8 1.99403 -0.00008 -0.00018 -0.00124 -0.00141 1.99262 A9 1.90995 -0.00026 -0.00036 -0.00045 -0.00079 1.90916 A10 1.88396 0.00007 0.00007 0.00002 0.00014 1.88410 A11 1.88158 0.00008 0.00035 0.00166 0.00203 1.88361 A12 1.94879 -0.00032 0.00001 -0.00099 -0.00098 1.94781 A13 1.91664 0.00009 -0.00077 0.00076 -0.00002 1.91662 A14 1.89639 0.00006 0.00043 -0.00054 -0.00010 1.89629 A15 1.88862 0.00013 0.00093 -0.00047 0.00046 1.88908 A16 1.93332 0.00014 0.00028 0.00162 0.00191 1.93523 A17 1.87883 -0.00010 -0.00095 -0.00035 -0.00130 1.87753 A18 2.10329 -0.00005 -0.00104 0.00074 -0.00030 2.10300 A19 2.00449 0.00037 0.00191 0.00017 0.00209 2.00658 A20 2.17414 -0.00033 -0.00099 -0.00111 -0.00208 2.17206 A21 2.09856 -0.00015 -0.00083 0.00039 -0.00045 2.09811 A22 2.01773 0.00038 0.00107 0.00117 0.00224 2.01997 A23 2.16623 -0.00023 -0.00027 -0.00127 -0.00154 2.16469 D1 2.97537 -0.00002 -0.00102 -0.00223 -0.00325 2.97213 D2 -0.21775 -0.00013 -0.00237 -0.00647 -0.00885 -0.22659 D3 3.07627 -0.00010 0.00037 -0.00537 -0.00501 3.07126 D4 -0.10288 0.00008 0.00009 0.00275 0.00284 -0.10003 D5 -1.25390 -0.00015 -0.00186 -0.00121 -0.00306 -1.25696 D6 2.95267 0.00006 -0.00145 -0.00068 -0.00214 2.95052 D7 0.86448 -0.00009 -0.00217 -0.00188 -0.00406 0.86041 D8 2.97723 -0.00001 -0.00092 0.00140 0.00051 2.97773 D9 0.90061 0.00019 -0.00050 0.00192 0.00142 0.90203 D10 -1.18758 0.00005 -0.00122 0.00073 -0.00050 -1.18808 D11 2.99295 0.00002 0.00989 -0.00039 0.00950 3.00245 D12 0.89800 0.00001 0.00923 0.00032 0.00956 0.90757 D13 -1.15281 0.00004 0.01056 0.00063 0.01120 -1.14161 D14 -1.23356 0.00006 0.01004 -0.00076 0.00928 -1.22428 D15 2.95468 0.00004 0.00938 -0.00004 0.00934 2.96402 D16 0.90387 0.00007 0.01071 0.00027 0.01097 0.91484 D17 0.80971 0.00005 0.01036 0.00099 0.01135 0.82106 D18 -1.28523 0.00004 0.00971 0.00171 0.01141 -1.27382 D19 2.94714 0.00007 0.01104 0.00201 0.01305 2.96019 D20 -1.37290 0.00001 -0.00116 -0.00339 -0.00456 -1.37746 D21 1.71479 -0.00009 -0.00257 -0.00776 -0.01035 1.70444 D22 2.83023 0.00003 -0.00067 -0.00330 -0.00397 2.82625 D23 -0.36528 -0.00007 -0.00209 -0.00767 -0.00976 -0.37503 D24 0.78546 0.00004 -0.00086 -0.00400 -0.00485 0.78060 D25 -2.41005 -0.00006 -0.00228 -0.00838 -0.01064 -2.42069 D26 2.91410 -0.00010 0.00051 -0.00672 -0.00621 2.90788 D27 -0.26668 0.00009 0.00021 0.00180 0.00200 -0.26468 D28 -1.25775 -0.00010 0.00017 -0.00670 -0.00654 -1.26429 D29 1.84465 0.00009 -0.00014 0.00182 0.00168 1.84634 D30 0.79797 -0.00006 -0.00026 -0.00648 -0.00674 0.79123 D31 -2.38281 0.00013 -0.00056 0.00204 0.00148 -2.38134 Item Value Threshold Converged? Maximum Force 0.001891 0.002500 YES RMS Force 0.000360 0.001667 YES Maximum Displacement 0.026545 0.010000 NO RMS Displacement 0.007849 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.368350 0.000000 3 O 2.227385 4.030412 0.000000 4 O 3.932951 2.224034 3.520765 0.000000 5 N 3.061517 4.887755 3.228651 4.239638 0.000000 6 C 2.447489 3.746941 2.431293 2.809941 1.471733 7 C 3.720639 2.440647 2.798862 2.415298 2.452383 8 C 1.361042 4.197026 1.202983 3.175417 2.430113 9 C 4.164192 1.357075 3.221028 1.206814 3.806523 10 H 0.971307 5.573412 3.014355 3.905218 2.964390 11 H 5.649344 0.971277 4.085018 3.016775 4.783037 12 H 3.897749 5.124874 4.157697 4.522543 1.018604 13 H 2.737144 5.735382 3.480219 4.821912 1.018334 14 H 2.608176 3.978464 3.193906 2.501416 2.171027 15 H 4.576196 2.801365 3.851259 3.020247 2.639320 16 H 3.997015 2.654457 2.524471 3.198667 2.726528 6 7 8 9 10 6 C 0.000000 7 C 1.526884 0.000000 8 C 1.539200 2.502149 0.000000 9 C 2.522653 1.523159 3.077254 0.000000 10 H 2.407898 3.827728 1.925045 4.269149 0.000000 11 H 3.866285 2.400097 4.366440 1.921661 5.918384 12 H 2.052747 2.750382 3.321988 4.084793 3.609110 13 H 2.064526 3.344111 2.569767 4.572576 2.555457 14 H 1.103440 2.141845 2.152221 2.641066 2.201043 15 H 2.162621 1.099038 3.455759 2.139071 4.524767 16 H 2.144645 1.094939 2.655039 2.169739 4.326363 11 12 13 14 15 11 H 0.000000 12 H 5.010742 0.000000 13 H 5.697398 1.633272 0.000000 14 H 4.313410 2.410809 2.533476 0.000000 15 H 2.632935 2.523899 3.620827 2.559536 0.000000 16 H 2.278762 3.197836 3.604947 3.039096 1.770167 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.287339 -1.155126 -0.435249 2 8 0 -2.909283 -0.115108 0.420709 3 8 0 0.894507 -1.114082 1.302444 4 8 0 -1.550714 -0.782305 -1.208851 5 7 0 1.579775 1.783175 0.053245 6 6 0 0.675860 0.683370 -0.320068 7 6 0 -0.710368 0.933042 0.269347 8 6 0 1.255036 -0.615484 0.268719 9 6 0 -1.729562 -0.073358 -0.248743 10 1 0 2.352944 -0.734082 -1.308091 11 1 0 -2.872249 0.463396 1.200030 12 1 0 1.330865 2.623319 -0.466136 13 1 0 2.541086 1.559866 -0.197791 14 1 0 0.562163 0.541701 -1.408454 15 1 0 -1.054245 1.941183 -0.001365 16 1 0 -0.639570 0.889943 1.361144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5502897 1.0914426 0.9591517 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.1931189692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -512.280174033 A.U. after 11 cycles Convg = 0.8988D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000710071 RMS 0.000162056 Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 4.21D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00257 0.00570 0.00997 0.01373 0.02956 Eigenvalues --- 0.03292 0.04018 0.04128 0.04492 0.04837 Eigenvalues --- 0.05272 0.05518 0.05608 0.06865 0.09530 Eigenvalues --- 0.12979 0.15760 0.15981 0.15989 0.16253 Eigenvalues --- 0.17405 0.18391 0.21559 0.22688 0.25070 Eigenvalues --- 0.25447 0.27335 0.30078 0.33378 0.34376 Eigenvalues --- 0.34480 0.35189 0.36670 0.38436 0.43898 Eigenvalues --- 0.44295 0.57750 0.77095 0.79496 0.92989 Eigenvalues --- 0.94673 1.008361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.75314 0.53836 -0.33221 -0.03495 0.02045 DIIS coeff's: 0.03588 0.03062 -0.00630 -0.00500 Cosine: 0.742 > 0.500 Length: 0.928 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00384439 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57200 -0.00070 -0.00108 -0.00064 -0.00172 2.57028 R2 1.83550 0.00046 -0.00024 0.00042 0.00018 1.83568 R3 2.56450 -0.00071 -0.00109 -0.00074 -0.00183 2.56267 R4 1.83545 0.00045 -0.00020 0.00034 0.00014 1.83559 R5 2.27331 0.00011 0.00043 -0.00003 0.00040 2.27370 R6 2.28055 0.00013 0.00051 -0.00014 0.00037 2.28092 R7 2.78117 0.00019 0.00097 0.00030 0.00127 2.78244 R8 1.92488 0.00010 -0.00022 0.00043 0.00021 1.92509 R9 1.92437 0.00009 -0.00010 0.00033 0.00022 1.92460 R10 2.88539 -0.00007 -0.00045 0.00014 -0.00031 2.88508 R11 2.90867 0.00006 -0.00148 0.00059 -0.00089 2.90778 R12 2.08520 -0.00011 0.00044 -0.00069 -0.00026 2.08494 R13 2.87835 0.00021 -0.00127 0.00099 -0.00028 2.87808 R14 2.07688 0.00003 0.00024 -0.00003 0.00021 2.07709 R15 2.06913 -0.00004 0.00022 -0.00031 -0.00008 2.06905 A1 1.92213 0.00000 -0.00043 0.00054 0.00012 1.92225 A2 1.92233 0.00001 -0.00015 0.00020 0.00005 1.92238 A3 1.91446 -0.00009 -0.00063 -0.00063 -0.00125 1.91321 A4 1.93199 -0.00008 -0.00007 -0.00102 -0.00108 1.93091 A5 1.86069 0.00002 -0.00021 -0.00068 -0.00087 1.85982 A6 1.91505 -0.00001 -0.00044 0.00004 -0.00038 1.91467 A7 1.87807 -0.00000 0.00007 -0.00015 -0.00007 1.87800 A8 1.99262 -0.00001 -0.00010 -0.00046 -0.00056 1.99206 A9 1.90916 -0.00005 0.00031 -0.00078 -0.00046 1.90870 A10 1.88410 0.00003 0.00026 0.00003 0.00033 1.88443 A11 1.88361 0.00004 -0.00017 0.00131 0.00114 1.88476 A12 1.94781 -0.00015 -0.00024 -0.00045 -0.00069 1.94712 A13 1.91662 0.00001 -0.00016 0.00029 0.00013 1.91675 A14 1.89629 0.00004 0.00070 -0.00093 -0.00022 1.89607 A15 1.88908 0.00012 0.00050 0.00044 0.00094 1.89002 A16 1.93523 0.00001 -0.00017 0.00042 0.00025 1.93549 A17 1.87753 -0.00002 -0.00067 0.00027 -0.00039 1.87714 A18 2.10300 0.00009 -0.00072 0.00083 0.00013 2.10313 A19 2.00658 0.00002 0.00132 -0.00047 0.00087 2.00745 A20 2.17206 -0.00010 -0.00060 -0.00036 -0.00094 2.17112 A21 2.09811 0.00005 0.00001 -0.00014 -0.00013 2.09799 A22 2.01997 0.00007 0.00033 0.00055 0.00088 2.02085 A23 2.16469 -0.00013 -0.00045 -0.00047 -0.00091 2.16378 D1 2.97213 -0.00006 0.00006 -0.00206 -0.00200 2.97013 D2 -0.22659 0.00002 0.00144 -0.00226 -0.00082 -0.22741 D3 3.07126 0.00014 0.00231 0.00089 0.00320 3.07447 D4 -0.10003 -0.00006 -0.00069 -0.00119 -0.00188 -0.10191 D5 -1.25696 -0.00005 0.00003 0.00034 0.00038 -1.25658 D6 2.95052 0.00001 -0.00016 0.00135 0.00118 2.95170 D7 0.86041 -0.00003 0.00006 0.00009 0.00013 0.86055 D8 2.97773 0.00002 0.00067 0.00216 0.00285 2.98058 D9 0.90203 0.00009 0.00048 0.00317 0.00365 0.90568 D10 -1.18808 0.00004 0.00070 0.00191 0.00261 -1.18547 D11 3.00245 0.00007 0.00403 0.00270 0.00674 3.00919 D12 0.90757 0.00001 0.00367 0.00224 0.00592 0.91349 D13 -1.14161 0.00001 0.00415 0.00229 0.00645 -1.13516 D14 -1.22428 0.00003 0.00409 0.00207 0.00616 -1.21812 D15 2.96402 -0.00003 0.00373 0.00162 0.00534 2.96936 D16 0.91484 -0.00003 0.00421 0.00167 0.00588 0.92072 D17 0.82106 0.00007 0.00423 0.00323 0.00746 0.82852 D18 -1.27382 0.00001 0.00387 0.00277 0.00664 -1.26718 D19 2.96019 0.00001 0.00435 0.00282 0.00717 2.96736 D20 -1.37746 -0.00009 0.00035 -0.00422 -0.00388 -1.38134 D21 1.70444 0.00000 0.00179 -0.00439 -0.00261 1.70183 D22 2.82625 -0.00005 0.00061 -0.00374 -0.00313 2.82312 D23 -0.37503 0.00004 0.00204 -0.00391 -0.00186 -0.37690 D24 0.78060 -0.00008 0.00016 -0.00409 -0.00392 0.77668 D25 -2.42069 0.00001 0.00160 -0.00425 -0.00264 -2.42333 D26 2.90788 0.00010 0.00272 -0.00038 0.00234 2.91022 D27 -0.26468 -0.00012 -0.00040 -0.00254 -0.00294 -0.26762 D28 -1.26429 0.00010 0.00269 -0.00001 0.00269 -1.26160 D29 1.84634 -0.00011 -0.00043 -0.00217 -0.00259 1.84374 D30 0.79123 0.00015 0.00209 0.00083 0.00292 0.79414 D31 -2.38134 -0.00006 -0.00103 -0.00133 -0.00236 -2.38370 Item Value Threshold Converged? Maximum Force 0.000710 0.002500 YES RMS Force 0.000162 0.001667 YES Maximum Displacement 0.012589 0.010000 NO RMS Displacement 0.003844 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.362268 0.000000 3 O 2.226840 4.024899 0.000000 4 O 3.922935 2.223262 3.511836 0.000000 5 N 3.063780 4.887438 3.227177 4.239746 0.000000 6 C 2.447011 3.746009 2.430453 2.808320 1.472404 7 C 3.718953 2.440391 2.797182 2.414759 2.452466 8 C 1.360132 4.193106 1.203192 3.167925 2.430202 9 C 4.157183 1.356105 3.213278 1.207009 3.806765 10 H 0.971401 5.567795 3.013941 3.896157 2.968902 11 H 5.646414 0.971351 4.082826 3.016326 4.782931 12 H 3.899880 5.124735 4.155848 4.524371 1.018715 13 H 2.740834 5.734557 3.480498 4.820357 1.018452 14 H 2.607825 3.979332 3.194535 2.503879 2.171134 15 H 4.575161 2.801033 3.850686 3.019675 2.641831 16 H 3.997630 2.655873 2.525906 3.198964 2.723115 6 7 8 9 10 6 C 0.000000 7 C 1.526720 0.000000 8 C 1.538730 2.501226 0.000000 9 C 2.521805 1.523012 3.071692 0.000000 10 H 2.408017 3.826373 1.924391 4.263333 0.000000 11 H 3.866279 2.400292 4.365265 1.920895 5.915553 12 H 2.052562 2.749396 3.321661 4.086111 3.613530 13 H 2.064475 3.344040 2.570692 4.571835 2.561068 14 H 1.103305 2.141848 2.152569 2.643387 2.200117 15 H 2.162654 1.099150 3.455487 2.139721 4.523652 16 H 2.144306 1.094896 2.656520 2.169758 4.326935 11 12 13 14 15 11 H 0.000000 12 H 5.009746 0.000000 13 H 5.697497 1.632923 0.000000 14 H 4.314217 2.409895 2.531864 0.000000 15 H 2.632684 2.524759 3.622394 2.557062 0.000000 16 H 2.280808 3.192567 3.603095 3.039336 1.769967 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.281665 -1.160719 -0.432233 2 8 0 -2.907745 -0.111793 0.418467 3 8 0 0.889475 -1.109285 1.305000 4 8 0 -1.546442 -0.787689 -1.204157 5 7 0 1.582625 1.782717 0.051787 6 6 0 0.677144 0.683534 -0.322212 7 6 0 -0.709386 0.936566 0.264632 8 6 0 1.252393 -0.615056 0.269772 9 6 0 -1.726849 -0.074552 -0.247203 10 1 0 2.348108 -0.743575 -1.306989 11 1 0 -2.873093 0.471933 1.194087 12 1 0 1.334848 2.622300 -0.469257 13 1 0 2.543423 1.557699 -0.200165 14 1 0 0.565380 0.541593 -1.410624 15 1 0 -1.053554 1.942904 -0.012788 16 1 0 -0.638928 0.901067 1.356681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5494262 1.0941686 0.9604629 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.3733829912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RB+HF-LYP) = -512.280177788 A.U. after 9 cycles Convg = 0.7374D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000394576 RMS 0.000091312 Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.12D-01 RLast= 2.33D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00270 0.00548 0.00980 0.01357 0.03154 Eigenvalues --- 0.03624 0.04061 0.04247 0.04677 0.04811 Eigenvalues --- 0.05247 0.05560 0.05616 0.06811 0.09581 Eigenvalues --- 0.13108 0.15730 0.15989 0.16000 0.16333 Eigenvalues --- 0.17413 0.18495 0.21683 0.23061 0.25060 Eigenvalues --- 0.25551 0.27210 0.29639 0.34015 0.34365 Eigenvalues --- 0.34456 0.35350 0.37565 0.39143 0.43855 Eigenvalues --- 0.44131 0.55768 0.74654 0.77104 0.93052 Eigenvalues --- 0.94694 1.008831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.31646 -0.08269 -0.32805 0.07341 0.05831 DIIS coeff's: -0.00430 -0.02182 -0.01993 0.00790 0.00070 Cosine: 0.874 > 0.500 Length: 1.451 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00293544 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57028 -0.00013 -0.00014 -0.00035 -0.00049 2.56979 R2 1.83568 0.00038 0.00041 0.00020 0.00062 1.83630 R3 2.56267 -0.00005 -0.00021 -0.00026 -0.00047 2.56220 R4 1.83559 0.00039 0.00038 0.00026 0.00063 1.83622 R5 2.27370 -0.00004 0.00000 -0.00005 -0.00004 2.27366 R6 2.28092 0.00002 -0.00006 0.00014 0.00007 2.28099 R7 2.78244 -0.00004 0.00031 -0.00017 0.00013 2.78257 R8 1.92509 0.00006 0.00019 0.00002 0.00021 1.92530 R9 1.92460 0.00005 0.00017 0.00002 0.00019 1.92478 R10 2.88508 0.00003 0.00032 -0.00027 0.00005 2.88513 R11 2.90778 0.00030 0.00032 0.00040 0.00072 2.90850 R12 2.08494 -0.00006 -0.00029 0.00003 -0.00025 2.08469 R13 2.87808 0.00028 0.00040 0.00036 0.00075 2.87883 R14 2.07709 -0.00004 0.00008 -0.00016 -0.00008 2.07701 R15 2.06905 -0.00001 -0.00018 0.00013 -0.00005 2.06901 A1 1.92225 0.00003 -0.00018 -0.00011 -0.00029 1.92196 A2 1.92238 0.00008 -0.00028 0.00048 0.00020 1.92259 A3 1.91321 -0.00001 -0.00052 -0.00001 -0.00053 1.91268 A4 1.93091 -0.00004 -0.00042 -0.00041 -0.00084 1.93007 A5 1.85982 0.00001 -0.00043 0.00004 -0.00040 1.85942 A6 1.91467 -0.00002 0.00007 -0.00035 -0.00029 1.91438 A7 1.87800 -0.00003 -0.00013 -0.00039 -0.00054 1.87746 A8 1.99206 0.00001 -0.00033 0.00030 -0.00004 1.99202 A9 1.90870 0.00004 -0.00029 0.00025 -0.00004 1.90865 A10 1.88443 0.00001 0.00009 0.00034 0.00041 1.88484 A11 1.88476 0.00001 0.00066 -0.00015 0.00051 1.88526 A12 1.94712 -0.00001 -0.00049 -0.00004 -0.00053 1.94659 A13 1.91675 0.00003 0.00035 0.00005 0.00040 1.91715 A14 1.89607 -0.00002 -0.00029 0.00002 -0.00027 1.89580 A15 1.89002 -0.00003 0.00007 -0.00011 -0.00004 1.88998 A16 1.93549 0.00001 0.00040 -0.00035 0.00004 1.93553 A17 1.87714 0.00002 -0.00000 0.00045 0.00044 1.87758 A18 2.10313 0.00009 0.00045 -0.00011 0.00033 2.10346 A19 2.00745 -0.00008 -0.00011 -0.00002 -0.00014 2.00732 A20 2.17112 -0.00001 -0.00034 0.00012 -0.00023 2.17089 A21 2.09799 0.00014 0.00021 0.00032 0.00053 2.09851 A22 2.02085 -0.00007 0.00031 -0.00034 -0.00003 2.02082 A23 2.16378 -0.00006 -0.00050 0.00003 -0.00046 2.16332 D1 2.97013 0.00001 -0.00127 0.00011 -0.00116 2.96897 D2 -0.22741 0.00000 -0.00161 -0.00024 -0.00185 -0.22926 D3 3.07447 -0.00002 -0.00052 -0.00010 -0.00061 3.07385 D4 -0.10191 0.00002 0.00003 0.00034 0.00036 -0.10155 D5 -1.25658 0.00001 -0.00014 0.00118 0.00104 -1.25555 D6 2.95170 -0.00000 0.00026 0.00130 0.00157 2.95327 D7 0.86055 0.00001 -0.00025 0.00157 0.00133 0.86187 D8 2.98058 0.00003 0.00099 0.00137 0.00235 2.98293 D9 0.90568 0.00002 0.00138 0.00149 0.00288 0.90856 D10 -1.18547 0.00003 0.00087 0.00176 0.00264 -1.18283 D11 3.00919 0.00000 0.00134 0.00145 0.00279 3.01198 D12 0.91349 0.00003 0.00134 0.00158 0.00292 0.91640 D13 -1.13516 -0.00001 0.00131 0.00100 0.00231 -1.13284 D14 -1.21812 -0.00003 0.00102 0.00092 0.00194 -1.21618 D15 2.96936 -0.00001 0.00102 0.00105 0.00207 2.97143 D16 0.92072 -0.00004 0.00099 0.00047 0.00146 0.92218 D17 0.82852 0.00000 0.00167 0.00108 0.00275 0.83127 D18 -1.26718 0.00002 0.00167 0.00121 0.00288 -1.26431 D19 2.96736 -0.00001 0.00165 0.00063 0.00228 2.96963 D20 -1.38134 -0.00004 -0.00207 -0.00271 -0.00478 -1.38612 D21 1.70183 -0.00003 -0.00241 -0.00309 -0.00549 1.69634 D22 2.82312 -0.00001 -0.00189 -0.00221 -0.00410 2.81902 D23 -0.37690 -0.00001 -0.00222 -0.00258 -0.00480 -0.38169 D24 0.77668 -0.00004 -0.00217 -0.00267 -0.00485 0.77184 D25 -2.42333 -0.00004 -0.00250 -0.00304 -0.00555 -2.42888 D26 2.91022 -0.00003 -0.00113 -0.00015 -0.00128 2.90895 D27 -0.26762 0.00001 -0.00055 0.00032 -0.00023 -0.26785 D28 -1.26160 -0.00002 -0.00096 -0.00018 -0.00114 -1.26274 D29 1.84374 0.00002 -0.00038 0.00028 -0.00010 1.84365 D30 0.79414 -0.00000 -0.00069 0.00009 -0.00060 0.79355 D31 -2.38370 0.00004 -0.00011 0.00056 0.00044 -2.38326 Item Value Threshold Converged? Maximum Force 0.000395 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.013576 0.010000 NO RMS Displacement 0.002935 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.357927 0.000000 3 O 2.226801 4.024767 0.000000 4 O 3.916511 2.223410 3.512082 0.000000 5 N 3.065976 4.887219 3.224531 4.239604 0.000000 6 C 2.447022 3.745600 2.430635 2.807580 1.472474 7 C 3.718294 2.440506 2.798162 2.414863 2.452289 8 C 1.359873 4.191162 1.203169 3.165219 2.430092 9 C 4.153367 1.355856 3.214100 1.207049 3.806942 10 H 0.971727 5.561700 3.013933 3.887102 2.973570 11 H 5.643612 0.971685 4.082721 3.016759 4.782631 12 H 3.902154 5.124686 4.153532 4.525100 1.018825 13 H 2.744015 5.733947 3.478468 4.819064 1.018552 14 H 2.606655 3.980179 3.196132 2.504933 2.171066 15 H 4.575002 2.801628 3.851676 3.019698 2.643166 16 H 3.998055 2.655901 2.526640 3.199027 2.721532 6 7 8 9 10 6 C 0.000000 7 C 1.526745 0.000000 8 C 1.539111 2.501519 0.000000 9 C 2.521698 1.523412 3.070350 0.000000 10 H 2.407827 3.824683 1.924220 4.257579 0.000000 11 H 3.866129 2.400475 4.364069 1.921056 5.911416 12 H 2.052338 2.748333 3.321698 4.086448 3.618191 13 H 2.064041 3.343820 2.570924 4.571420 2.567458 14 H 1.103170 2.142078 2.153183 2.644519 2.197164 15 H 2.162936 1.099108 3.456117 2.140011 4.522519 16 H 2.144113 1.094871 2.657128 2.170122 4.326720 11 12 13 14 15 11 H 0.000000 12 H 5.009153 0.000000 13 H 5.697212 1.632847 0.000000 14 H 4.315038 2.409852 2.530293 0.000000 15 H 2.633526 2.524814 3.623155 2.556478 0.000000 16 H 2.280750 3.189759 3.602448 3.039435 1.770199 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.277293 -1.164701 -0.432262 2 8 0 -2.906699 -0.111474 0.418805 3 8 0 0.890798 -1.103954 1.309170 4 8 0 -1.544613 -0.790878 -1.201901 5 7 0 1.583448 1.782560 0.049856 6 6 0 0.677389 0.683669 -0.323877 7 6 0 -0.709299 0.938692 0.261794 8 6 0 1.251527 -0.614588 0.270897 9 6 0 -1.726281 -0.074921 -0.247244 10 1 0 2.340801 -0.751394 -1.309415 11 1 0 -2.872579 0.474688 1.193029 12 1 0 1.335683 2.621935 -0.471744 13 1 0 2.543807 1.556738 -0.203451 14 1 0 0.566664 0.540665 -1.412121 15 1 0 -1.053889 1.943867 -0.019133 16 1 0 -0.638871 0.906523 1.353924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5469415 1.0951511 0.9612174 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.4036006713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RB+HF-LYP) = -512.280179452 A.U. after 9 cycles Convg = 0.7669D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000161394 RMS 0.000035101 Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.87D+00 RLast= 1.55D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00261 0.00490 0.00693 0.01335 0.03112 Eigenvalues --- 0.03807 0.04228 0.04288 0.04776 0.04915 Eigenvalues --- 0.05217 0.05533 0.05605 0.06793 0.09577 Eigenvalues --- 0.13123 0.15875 0.15982 0.16082 0.16507 Eigenvalues --- 0.17350 0.18503 0.22495 0.23268 0.25134 Eigenvalues --- 0.25994 0.27167 0.29858 0.32589 0.34368 Eigenvalues --- 0.34425 0.34571 0.35276 0.38052 0.43857 Eigenvalues --- 0.44035 0.58151 0.74266 0.77105 0.93035 Eigenvalues --- 0.94906 1.006551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.49605 -0.33915 -0.14597 -0.08660 0.08235 DIIS coeff's: 0.00828 -0.00737 -0.00575 0.00185 -0.00439 DIIS coeff's: 0.00070 Cosine: 0.935 > 0.500 Length: 1.071 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00257033 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56979 0.00003 -0.00032 -0.00003 -0.00035 2.56944 R2 1.83630 0.00006 0.00041 -0.00004 0.00037 1.83667 R3 2.56220 0.00006 -0.00028 -0.00002 -0.00030 2.56190 R4 1.83622 0.00007 0.00041 -0.00003 0.00038 1.83660 R5 2.27366 0.00001 -0.00003 0.00004 0.00001 2.27367 R6 2.28099 -0.00002 -0.00001 0.00002 0.00001 2.28100 R7 2.78257 -0.00002 0.00009 0.00001 0.00010 2.78267 R8 1.92530 0.00001 0.00019 -0.00007 0.00012 1.92542 R9 1.92478 0.00001 0.00014 -0.00002 0.00012 1.92490 R10 2.88513 -0.00000 -0.00003 0.00001 -0.00003 2.88510 R11 2.90850 0.00016 0.00057 0.00022 0.00079 2.90928 R12 2.08469 0.00001 -0.00025 0.00016 -0.00010 2.08459 R13 2.87883 0.00014 0.00068 0.00006 0.00074 2.87958 R14 2.07701 -0.00002 -0.00007 -0.00002 -0.00009 2.07692 R15 2.06901 0.00001 -0.00006 0.00006 -0.00000 2.06900 A1 1.92196 0.00007 0.00015 0.00009 0.00024 1.92220 A2 1.92259 0.00003 0.00025 -0.00012 0.00012 1.92271 A3 1.91268 0.00002 -0.00031 0.00017 -0.00014 1.91254 A4 1.93007 0.00002 -0.00052 0.00031 -0.00021 1.92986 A5 1.85942 -0.00002 -0.00031 -0.00005 -0.00036 1.85906 A6 1.91438 0.00001 -0.00017 0.00015 -0.00003 1.91435 A7 1.87746 -0.00002 -0.00025 -0.00014 -0.00040 1.87706 A8 1.99202 -0.00000 -0.00004 0.00004 -0.00000 1.99202 A9 1.90865 0.00000 -0.00014 -0.00005 -0.00019 1.90846 A10 1.88484 -0.00001 0.00021 0.00007 0.00027 1.88511 A11 1.88526 0.00001 0.00042 -0.00007 0.00035 1.88561 A12 1.94659 0.00006 -0.00023 0.00011 -0.00011 1.94648 A13 1.91715 -0.00001 0.00021 0.00001 0.00023 1.91738 A14 1.89580 -0.00002 -0.00031 0.00009 -0.00022 1.89558 A15 1.88998 -0.00003 0.00001 -0.00010 -0.00009 1.88989 A16 1.93553 -0.00002 0.00002 -0.00024 -0.00022 1.93531 A17 1.87758 0.00002 0.00032 0.00013 0.00045 1.87803 A18 2.10346 0.00006 0.00032 0.00006 0.00038 2.10383 A19 2.00732 -0.00002 -0.00022 0.00023 0.00000 2.00732 A20 2.17089 -0.00004 -0.00009 -0.00029 -0.00039 2.17050 A21 2.09851 0.00000 0.00022 -0.00003 0.00019 2.09871 A22 2.02082 -0.00002 -0.00001 0.00002 0.00000 2.02082 A23 2.16332 0.00001 -0.00020 0.00001 -0.00019 2.16313 D1 2.96897 0.00002 -0.00027 0.00036 0.00009 2.96906 D2 -0.22926 0.00002 -0.00023 0.00020 -0.00003 -0.22929 D3 3.07385 0.00001 0.00008 0.00018 0.00026 3.07411 D4 -0.10155 0.00001 0.00014 0.00020 0.00034 -0.10121 D5 -1.25555 0.00002 0.00124 0.00233 0.00356 -1.25199 D6 2.95327 0.00002 0.00165 0.00239 0.00404 2.95731 D7 0.86187 0.00002 0.00133 0.00255 0.00389 0.86576 D8 2.98293 0.00001 0.00211 0.00209 0.00420 2.98713 D9 0.90856 0.00001 0.00253 0.00215 0.00469 0.91325 D10 -1.18283 0.00001 0.00221 0.00232 0.00453 -1.17831 D11 3.01198 -0.00000 0.00029 0.00078 0.00107 3.01304 D12 0.91640 0.00000 0.00028 0.00083 0.00110 0.91750 D13 -1.13284 -0.00000 -0.00004 0.00061 0.00056 -1.13228 D14 -1.21618 -0.00002 -0.00022 0.00067 0.00045 -1.21573 D15 2.97143 -0.00001 -0.00023 0.00071 0.00048 2.97191 D16 0.92218 -0.00002 -0.00055 0.00049 -0.00006 0.92213 D17 0.83127 -0.00001 0.00032 0.00059 0.00091 0.83218 D18 -1.26431 0.00000 0.00031 0.00064 0.00095 -1.26336 D19 2.96963 -0.00001 -0.00001 0.00042 0.00041 2.97004 D20 -1.38612 -0.00002 -0.00246 -0.00211 -0.00457 -1.39069 D21 1.69634 -0.00002 -0.00240 -0.00226 -0.00466 1.69168 D22 2.81902 -0.00003 -0.00201 -0.00218 -0.00419 2.81484 D23 -0.38169 -0.00002 -0.00195 -0.00233 -0.00429 -0.38598 D24 0.77184 -0.00003 -0.00241 -0.00219 -0.00460 0.76724 D25 -2.42888 -0.00002 -0.00235 -0.00235 -0.00470 -2.43358 D26 2.90895 0.00001 -0.00031 0.00068 0.00037 2.90932 D27 -0.26785 0.00000 -0.00024 0.00071 0.00047 -0.26739 D28 -1.26274 0.00001 -0.00017 0.00070 0.00053 -1.26221 D29 1.84365 0.00000 -0.00011 0.00073 0.00062 1.84427 D30 0.79355 0.00001 0.00023 0.00066 0.00089 0.79443 D31 -2.38326 0.00000 0.00030 0.00069 0.00098 -2.38227 Item Value Threshold Converged? Maximum Force 0.000161 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.011522 0.010000 NO RMS Displacement 0.002571 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.355324 0.000000 3 O 2.226879 4.026888 0.000000 4 O 3.912017 2.223397 3.514205 0.000000 5 N 3.068373 4.887404 3.222310 4.239880 0.000000 6 C 2.447234 3.745691 2.430775 2.807546 1.472526 7 C 3.717641 2.440717 2.798723 2.415103 2.452293 8 C 1.359690 4.191057 1.203172 3.164457 2.430116 9 C 4.150651 1.355697 3.216111 1.207053 3.807339 10 H 0.971925 5.557827 3.014237 3.880875 2.977789 11 H 5.642319 0.971889 4.084673 3.016962 4.782810 12 H 3.905695 5.123276 4.151278 4.525663 1.018886 13 H 2.748576 5.734368 3.478545 4.818631 1.018615 14 H 2.605680 3.980630 3.197492 2.505727 2.171071 15 H 4.574871 2.801541 3.851950 3.020034 2.643813 16 H 3.997853 2.656270 2.525938 3.198910 2.721061 6 7 8 9 10 6 C 0.000000 7 C 1.526732 0.000000 8 C 1.539527 2.501676 0.000000 9 C 2.521916 1.523806 3.070203 0.000000 10 H 2.408165 3.823641 1.924359 4.253663 0.000000 11 H 3.866390 2.400692 4.364470 1.921148 5.909116 12 H 2.052332 2.746561 3.322155 4.085966 3.624100 13 H 2.063994 3.344065 2.572619 4.571683 2.573409 14 H 1.103119 2.142230 2.153770 2.645227 2.195258 15 H 2.163054 1.099060 3.456454 2.140252 4.522150 16 H 2.143935 1.094870 2.656910 2.170309 4.326485 11 12 13 14 15 11 H 0.000000 12 H 5.006931 0.000000 13 H 5.698084 1.632729 0.000000 14 H 4.315481 2.410963 2.528592 0.000000 15 H 2.633169 2.523098 3.623184 2.556433 0.000000 16 H 2.281403 3.186947 3.603393 3.039432 1.770450 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.273943 -1.168019 -0.432776 2 8 0 -2.906499 -0.111036 0.418870 3 8 0 0.893522 -1.098829 1.313260 4 8 0 -1.543833 -0.793861 -1.199891 5 7 0 1.583675 1.782904 0.047327 6 6 0 0.677484 0.683660 -0.325253 7 6 0 -0.709187 0.939534 0.260050 8 6 0 1.251685 -0.613921 0.272008 9 6 0 -1.726100 -0.075757 -0.246957 10 1 0 2.335261 -0.757812 -1.311757 11 1 0 -2.872875 0.477256 1.191755 12 1 0 1.333779 2.622621 -0.472823 13 1 0 2.543461 1.558170 -0.209346 14 1 0 0.567077 0.539251 -1.413291 15 1 0 -1.054297 1.943929 -0.022832 16 1 0 -0.638474 0.909114 1.352211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5446597 1.0954772 0.9615414 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.3904211333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RB+HF-LYP) = -512.280180510 A.U. after 9 cycles Convg = 0.5811D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000139247 RMS 0.000034970 Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.54D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00210 0.00368 0.00637 0.01321 0.03057 Eigenvalues --- 0.03820 0.04232 0.04312 0.04781 0.04983 Eigenvalues --- 0.05225 0.05549 0.05649 0.06839 0.09593 Eigenvalues --- 0.13149 0.15829 0.15974 0.16073 0.16399 Eigenvalues --- 0.17318 0.18665 0.21931 0.23162 0.25042 Eigenvalues --- 0.26019 0.27503 0.30042 0.32933 0.34373 Eigenvalues --- 0.34459 0.35258 0.36873 0.39470 0.43921 Eigenvalues --- 0.44568 0.57623 0.77106 0.89916 0.93774 Eigenvalues --- 0.95611 1.018121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.88653 -1.00176 -0.04369 0.09814 0.09713 DIIS coeff's: -0.03733 -0.00944 0.00063 0.00610 0.00891 DIIS coeff's: -0.00523 0.00001 Cosine: 0.952 > 0.500 Length: 1.276 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00268674 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56944 0.00008 -0.00017 0.00002 -0.00015 2.56929 R2 1.83667 -0.00014 0.00011 -0.00008 0.00003 1.83670 R3 2.56190 0.00014 -0.00011 0.00010 -0.00000 2.56189 R4 1.83660 -0.00013 0.00013 -0.00007 0.00006 1.83667 R5 2.27367 0.00001 -0.00001 0.00003 0.00002 2.27368 R6 2.28100 -0.00003 -0.00000 -0.00001 -0.00002 2.28098 R7 2.78267 -0.00008 -0.00005 -0.00023 -0.00028 2.78239 R8 1.92542 -0.00002 0.00001 0.00000 0.00001 1.92543 R9 1.92490 -0.00003 0.00003 -0.00003 -0.00000 1.92490 R10 2.88510 -0.00002 -0.00008 -0.00008 -0.00016 2.88495 R11 2.90928 0.00002 0.00054 0.00002 0.00056 2.90984 R12 2.08459 0.00004 0.00005 0.00000 0.00005 2.08464 R13 2.87958 -0.00004 0.00044 -0.00015 0.00028 2.87986 R14 2.07692 0.00001 -0.00009 0.00008 -0.00001 2.07691 R15 2.06900 0.00001 0.00006 -0.00003 0.00003 2.06903 A1 1.92220 0.00001 0.00023 -0.00013 0.00009 1.92229 A2 1.92271 0.00000 0.00010 0.00004 0.00015 1.92286 A3 1.91254 0.00001 0.00011 -0.00013 -0.00002 1.91251 A4 1.92986 0.00001 0.00010 -0.00021 -0.00011 1.92975 A5 1.85906 0.00000 -0.00012 0.00005 -0.00006 1.85900 A6 1.91435 0.00000 -0.00001 -0.00010 -0.00010 1.91424 A7 1.87706 -0.00001 -0.00027 -0.00003 -0.00031 1.87675 A8 1.99202 0.00000 0.00013 -0.00003 0.00010 1.99212 A9 1.90846 0.00001 -0.00004 -0.00007 -0.00012 1.90834 A10 1.88511 -0.00001 0.00016 -0.00006 0.00011 1.88522 A11 1.88561 0.00001 0.00001 0.00029 0.00031 1.88592 A12 1.94648 0.00003 0.00012 -0.00010 0.00001 1.94649 A13 1.91738 -0.00001 0.00007 0.00011 0.00017 1.91755 A14 1.89558 -0.00001 -0.00004 -0.00005 -0.00010 1.89548 A15 1.88989 -0.00002 -0.00017 0.00009 -0.00008 1.88981 A16 1.93531 -0.00001 -0.00031 0.00007 -0.00023 1.93508 A17 1.87803 0.00000 0.00034 -0.00012 0.00023 1.87826 A18 2.10383 -0.00002 0.00012 0.00001 0.00013 2.10396 A19 2.00732 0.00002 0.00006 0.00008 0.00014 2.00746 A20 2.17050 -0.00001 -0.00017 -0.00010 -0.00027 2.17024 A21 2.09871 -0.00002 0.00006 0.00005 0.00011 2.09881 A22 2.02082 -0.00002 -0.00011 -0.00006 -0.00017 2.02065 A23 2.16313 0.00004 0.00005 0.00001 0.00006 2.16319 D1 2.96906 0.00003 0.00065 0.00046 0.00111 2.97018 D2 -0.22929 0.00002 0.00077 0.00030 0.00107 -0.22822 D3 3.07411 0.00001 0.00026 0.00013 0.00038 3.07449 D4 -0.10121 0.00001 0.00040 0.00019 0.00058 -0.10063 D5 -1.25199 0.00002 0.00307 0.00183 0.00490 -1.24708 D6 2.95731 0.00002 0.00329 0.00199 0.00528 2.96259 D7 0.86576 0.00001 0.00338 0.00166 0.00504 0.87080 D8 2.98713 0.00001 0.00308 0.00197 0.00506 2.99219 D9 0.91325 0.00001 0.00330 0.00213 0.00543 0.91868 D10 -1.17831 0.00000 0.00339 0.00180 0.00519 -1.17311 D11 3.01304 -0.00001 -0.00050 0.00044 -0.00006 3.01298 D12 0.91750 -0.00000 -0.00041 0.00032 -0.00009 0.91742 D13 -1.13228 0.00000 -0.00084 0.00043 -0.00041 -1.13269 D14 -1.21573 -0.00001 -0.00086 0.00030 -0.00056 -1.21629 D15 2.97191 -0.00001 -0.00077 0.00018 -0.00059 2.97132 D16 0.92213 -0.00001 -0.00120 0.00029 -0.00091 0.92122 D17 0.83218 -0.00001 -0.00077 0.00058 -0.00020 0.83199 D18 -1.26336 -0.00000 -0.00068 0.00046 -0.00022 -1.26358 D19 2.97004 -0.00000 -0.00111 0.00057 -0.00054 2.96950 D20 -1.39069 -0.00002 -0.00275 -0.00166 -0.00441 -1.39510 D21 1.69168 -0.00002 -0.00262 -0.00182 -0.00444 1.68724 D22 2.81484 -0.00002 -0.00256 -0.00148 -0.00404 2.81079 D23 -0.38598 -0.00002 -0.00243 -0.00164 -0.00407 -0.39005 D24 0.76724 -0.00001 -0.00275 -0.00154 -0.00429 0.76295 D25 -2.43358 -0.00001 -0.00262 -0.00170 -0.00432 -2.43790 D26 2.90932 0.00001 0.00065 0.00079 0.00144 2.91076 D27 -0.26739 0.00001 0.00080 0.00085 0.00165 -0.26574 D28 -1.26221 0.00001 0.00069 0.00092 0.00161 -1.26060 D29 1.84427 0.00001 0.00084 0.00098 0.00182 1.84609 D30 0.79443 0.00000 0.00083 0.00088 0.00171 0.79614 D31 -2.38227 0.00000 0.00098 0.00094 0.00192 -2.38036 Item Value Threshold Converged? Maximum Force 0.000139 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.009661 0.010000 YES RMS Displacement 0.002687 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.3597 -DE/DX = 0.0001 ! ! R2 R(1,10) 0.9719 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.3557 -DE/DX = 0.0001 ! ! R4 R(2,11) 0.9719 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.2032 -DE/DX = 0.0 ! ! R6 R(4,9) 1.2071 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4725 -DE/DX = -0.0001 ! ! R8 R(5,12) 1.0189 -DE/DX = 0.0 ! ! R9 R(5,13) 1.0186 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5267 -DE/DX = 0.0 ! ! R11 R(6,8) 1.5395 -DE/DX = 0.0 ! ! R12 R(6,14) 1.1031 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5238 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0949 -DE/DX = 0.0 ! ! A1 A(8,1,10) 110.1337 -DE/DX = 0.0 ! ! A2 A(9,2,11) 110.1631 -DE/DX = 0.0 ! ! A3 A(6,5,12) 109.5802 -DE/DX = 0.0 ! ! A4 A(6,5,13) 110.5731 -DE/DX = 0.0 ! ! A5 A(12,5,13) 106.5164 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.684 -DE/DX = 0.0 ! ! A7 A(5,6,8) 107.5476 -DE/DX = 0.0 ! ! A8 A(5,6,14) 114.1345 -DE/DX = 0.0 ! ! A9 A(7,6,8) 109.3468 -DE/DX = 0.0 ! ! A10 A(7,6,14) 108.0089 -DE/DX = 0.0 ! ! A11 A(8,6,14) 108.0375 -DE/DX = 0.0 ! ! A12 A(6,7,9) 111.5249 -DE/DX = 0.0 ! ! A13 A(6,7,15) 109.8576 -DE/DX = 0.0 ! ! A14 A(6,7,16) 108.6087 -DE/DX = 0.0 ! ! A15 A(9,7,15) 108.2828 -DE/DX = 0.0 ! ! A16 A(9,7,16) 110.8849 -DE/DX = 0.0 ! ! A17 A(15,7,16) 107.603 -DE/DX = 0.0 ! ! A18 A(1,8,3) 120.5408 -DE/DX = 0.0 ! ! A19 A(1,8,6) 115.0112 -DE/DX = 0.0 ! ! A20 A(3,8,6) 124.3607 -DE/DX = 0.0 ! ! A21 A(2,9,4) 120.2471 -DE/DX = 0.0 ! ! A22 A(2,9,7) 115.7844 -DE/DX = 0.0 ! ! A23 A(4,9,7) 123.938 -DE/DX = 0.0 ! ! D1 D(10,1,8,3) 170.1148 -DE/DX = 0.0 ! ! D2 D(10,1,8,6) -13.1374 -DE/DX = 0.0 ! ! D3 D(11,2,9,4) 176.1333 -DE/DX = 0.0 ! ! D4 D(11,2,9,7) -5.7989 -DE/DX = 0.0 ! ! D5 D(12,5,6,7) -71.7335 -DE/DX = 0.0 ! ! D6 D(12,5,6,8) 169.4414 -DE/DX = 0.0 ! ! D7 D(12,5,6,14) 49.6044 -DE/DX = 0.0 ! ! D8 D(13,5,6,7) 171.1502 -DE/DX = 0.0 ! ! D9 D(13,5,6,8) 52.3251 -DE/DX = 0.0 ! ! D10 D(13,5,6,14) -67.5119 -DE/DX = 0.0 ! ! D11 D(5,6,7,9) 172.6347 -DE/DX = 0.0 ! ! D12 D(5,6,7,15) 52.5692 -DE/DX = 0.0 ! ! D13 D(5,6,7,16) -64.8748 -DE/DX = 0.0 ! ! D14 D(8,6,7,9) -69.6564 -DE/DX = 0.0 ! ! D15 D(8,6,7,15) 170.278 -DE/DX = 0.0 ! ! D16 D(8,6,7,16) 52.834 -DE/DX = 0.0 ! ! D17 D(14,6,7,9) 47.6804 -DE/DX = 0.0 ! ! D18 D(14,6,7,15) -72.3852 -DE/DX = 0.0 ! ! D19 D(14,6,7,16) 170.1708 -DE/DX = 0.0 ! ! D20 D(5,6,8,1) -79.6805 -DE/DX = 0.0 ! ! D21 D(5,6,8,3) 96.9262 -DE/DX = 0.0 ! ! D22 D(7,6,8,1) 161.2782 -DE/DX = 0.0 ! ! D23 D(7,6,8,3) -22.115 -DE/DX = 0.0 ! ! D24 D(14,6,8,1) 43.9595 -DE/DX = 0.0 ! ! D25 D(14,6,8,3) -139.4338 -DE/DX = 0.0 ! ! D26 D(6,7,9,2) 166.6918 -DE/DX = 0.0 ! ! D27 D(6,7,9,4) -15.3201 -DE/DX = 0.0 ! ! D28 D(15,7,9,2) -72.3193 -DE/DX = 0.0 ! ! D29 D(15,7,9,4) 105.6688 -DE/DX = 0.0 ! ! D30 D(16,7,9,2) 45.5177 -DE/DX = 0.0 ! ! D31 D(16,7,9,4) -136.4942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.355324 0.000000 3 O 2.226879 4.026888 0.000000 4 O 3.912017 2.223397 3.514205 0.000000 5 N 3.068373 4.887404 3.222310 4.239880 0.000000 6 C 2.447234 3.745691 2.430775 2.807546 1.472526 7 C 3.717641 2.440717 2.798723 2.415103 2.452293 8 C 1.359690 4.191057 1.203172 3.164457 2.430116 9 C 4.150651 1.355697 3.216111 1.207053 3.807339 10 H 0.971925 5.557827 3.014237 3.880875 2.977789 11 H 5.642319 0.971889 4.084673 3.016962 4.782810 12 H 3.905695 5.123276 4.151278 4.525663 1.018886 13 H 2.748576 5.734368 3.478545 4.818631 1.018615 14 H 2.605680 3.980630 3.197492 2.505727 2.171071 15 H 4.574871 2.801541 3.851950 3.020034 2.643813 16 H 3.997853 2.656270 2.525938 3.198910 2.721061 6 7 8 9 10 6 C 0.000000 7 C 1.526732 0.000000 8 C 1.539527 2.501676 0.000000 9 C 2.521916 1.523806 3.070203 0.000000 10 H 2.408165 3.823641 1.924359 4.253663 0.000000 11 H 3.866390 2.400692 4.364470 1.921148 5.909116 12 H 2.052332 2.746561 3.322155 4.085966 3.624100 13 H 2.063994 3.344065 2.572619 4.571683 2.573409 14 H 1.103119 2.142230 2.153770 2.645227 2.195258 15 H 2.163054 1.099060 3.456454 2.140252 4.522150 16 H 2.143935 1.094870 2.656910 2.170309 4.326485 11 12 13 14 15 11 H 0.000000 12 H 5.006931 0.000000 13 H 5.698084 1.632729 0.000000 14 H 4.315481 2.410963 2.528592 0.000000 15 H 2.633169 2.523098 3.623184 2.556433 0.000000 16 H 2.281403 3.186947 3.603393 3.039432 1.770450 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.273943 -1.168019 -0.432776 2 8 0 -2.906499 -0.111036 0.418870 3 8 0 0.893522 -1.098829 1.313260 4 8 0 -1.543833 -0.793861 -1.199891 5 7 0 1.583675 1.782904 0.047327 6 6 0 0.677484 0.683660 -0.325253 7 6 0 -0.709187 0.939534 0.260050 8 6 0 1.251685 -0.613921 0.272008 9 6 0 -1.726100 -0.075757 -0.246957 10 1 0 2.335261 -0.757812 -1.311757 11 1 0 -2.872875 0.477256 1.191755 12 1 0 1.333779 2.622621 -0.472823 13 1 0 2.543461 1.558170 -0.209346 14 1 0 0.567077 0.539251 -1.413291 15 1 0 -1.054297 1.943929 -0.022832 16 1 0 -0.638474 0.909114 1.352211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5446597 1.0954772 0.9615414 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20663 -19.20281 -19.14543 -19.14251 -14.34614 Alpha occ. eigenvalues -- -10.32895 -10.32783 -10.25300 -10.21981 -1.10999 Alpha occ. eigenvalues -- -1.10657 -1.02932 -1.02562 -0.91659 -0.78840 Alpha occ. eigenvalues -- -0.68907 -0.62784 -0.61489 -0.55567 -0.53438 Alpha occ. eigenvalues -- -0.49493 -0.48076 -0.46450 -0.46174 -0.44685 Alpha occ. eigenvalues -- -0.42761 -0.42057 -0.39713 -0.38160 -0.36960 Alpha occ. eigenvalues -- -0.32738 -0.32081 -0.28700 -0.28310 -0.26018 Alpha virt. eigenvalues -- -0.00687 0.00365 0.03861 0.05012 0.08457 Alpha virt. eigenvalues -- 0.10827 0.13609 0.15432 0.15639 0.19133 Alpha virt. eigenvalues -- 0.20738 0.22199 0.24996 0.31856 0.33677 Alpha virt. eigenvalues -- 0.34068 0.37245 0.50341 0.52633 0.54001 Alpha virt. eigenvalues -- 0.56989 0.58364 0.59598 0.63054 0.64368 Alpha virt. eigenvalues -- 0.65694 0.66565 0.69228 0.70876 0.72723 Alpha virt. eigenvalues -- 0.76360 0.77206 0.79407 0.80645 0.84040 Alpha virt. eigenvalues -- 0.84928 0.85634 0.87808 0.89889 0.91026 Alpha virt. eigenvalues -- 0.93629 0.93883 0.94817 0.98780 0.99506 Alpha virt. eigenvalues -- 1.00484 1.02001 1.07718 1.10229 1.11950 Alpha virt. eigenvalues -- 1.14416 1.17456 1.24508 1.28968 1.31314 Alpha virt. eigenvalues -- 1.33794 1.39828 1.40457 1.42940 1.51564 Alpha virt. eigenvalues -- 1.59396 1.62056 1.63757 1.66203 1.69005 Alpha virt. eigenvalues -- 1.71067 1.74520 1.75385 1.77720 1.79185 Alpha virt. eigenvalues -- 1.81529 1.82960 1.84615 1.87057 1.88164 Alpha virt. eigenvalues -- 1.90883 1.92324 1.96570 1.97182 2.00762 Alpha virt. eigenvalues -- 2.03106 2.06697 2.10781 2.17607 2.20032 Alpha virt. eigenvalues -- 2.27237 2.36779 2.38158 2.40280 2.44826 Alpha virt. eigenvalues -- 2.45971 2.48652 2.54399 2.57318 2.63920 Alpha virt. eigenvalues -- 2.66425 2.68280 2.71898 2.77473 2.85731 Alpha virt. eigenvalues -- 2.87965 2.97834 3.00079 3.06810 3.10039 Alpha virt. eigenvalues -- 3.74772 3.85747 3.86965 4.12457 4.17066 Alpha virt. eigenvalues -- 4.20819 4.31828 4.50208 4.62675 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.567797 2 O -0.564596 3 O -0.436501 4 O -0.449233 5 N -0.717254 6 C -0.085361 7 C -0.397950 8 C 0.633249 9 C 0.627187 10 H 0.413200 11 H 0.414200 12 H 0.308896 13 H 0.304358 14 H 0.148226 15 H 0.170829 16 H 0.198547 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.154597 2 O -0.150396 3 O -0.436501 4 O -0.449233 5 N -0.104000 6 C 0.062865 7 C -0.028574 8 C 0.633249 9 C 0.627187 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1255.9340 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0465 Y= 5.0833 Z= -1.5414 Tot= 5.4139 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H7N1O4\MILO\05-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_Aspartate_3692\\0,1\O,2.3982937286 ,0.2436944758,-0.9545561814\O,-2.7021383125,1.0596828475,0.4593914196\ O,0.392277899,0.0036380411,-1.8911805312\O,-0.6534028647,1.7569987826, 0.9692243364\N,1.0227939709,-2.1044258046,0.4629214195\C,0.6087035408, -0.6917551856,0.4279255311\C,-0.9130504232,-0.5997508738,0.5098382376\ C,1.0839164181,-0.101828408,-0.912336323\C,-1.3787025711,0.8435119844, 0.6586455428\H,2.7718738623,0.2487227072,-0.0573104558\H,-3.133329632, 0.2426342925,0.1576062949\H,0.8817830018,-2.4784661014,1.4001184885\H, 2.0179302119,-2.1907790015,0.2633642515\H,1.0317517923,-0.0774608208,1 .2406636767\H,-1.2754273695,-1.1700639228,1.3766472571\H,-1.3395850528 ,-1.0567847987,-0.3890097268\\Version=IA64L-G03RevC.02\State=1-A\HF=-5 12.2801805\RMSD=5.811e-09\RMSF=6.459e-05\Dipole=0.2559234,-1.5497072,1 .4386972\PG=C01 [X(C4H7N1O4)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 5 minutes 26.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 12:43:41 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8027.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9580. 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 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------- D_Aspartate_3692 ---------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.3982937286,0.2436944758,-0.9545561814 O,0,-2.7021383125,1.0596828475,0.4593914196 O,0,0.392277899,0.0036380411,-1.8911805312 O,0,-0.6534028647,1.7569987826,0.9692243364 N,0,1.0227939709,-2.1044258046,0.4629214195 C,0,0.6087035408,-0.6917551856,0.4279255311 C,0,-0.9130504232,-0.5997508738,0.5098382376 C,0,1.0839164181,-0.101828408,-0.912336323 C,0,-1.3787025711,0.8435119844,0.6586455428 H,0,2.7718738623,0.2487227072,-0.0573104558 H,0,-3.133329632,0.2426342925,0.1576062949 H,0,0.8817830018,-2.4784661014,1.4001184885 H,0,2.0179302119,-2.1907790015,0.2633642515 H,0,1.0317517923,-0.0774608208,1.2406636767 H,0,-1.2754273695,-1.1700639228,1.3766472571 H,0,-1.3395850528,-1.0567847987,-0.3890097268 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.355324 0.000000 3 O 2.226879 4.026888 0.000000 4 O 3.912017 2.223397 3.514205 0.000000 5 N 3.068373 4.887404 3.222310 4.239880 0.000000 6 C 2.447234 3.745691 2.430775 2.807546 1.472526 7 C 3.717641 2.440717 2.798723 2.415103 2.452293 8 C 1.359690 4.191057 1.203172 3.164457 2.430116 9 C 4.150651 1.355697 3.216111 1.207053 3.807339 10 H 0.971925 5.557827 3.014237 3.880875 2.977789 11 H 5.642319 0.971889 4.084673 3.016962 4.782810 12 H 3.905695 5.123276 4.151278 4.525663 1.018886 13 H 2.748576 5.734368 3.478545 4.818631 1.018615 14 H 2.605680 3.980630 3.197492 2.505727 2.171071 15 H 4.574871 2.801541 3.851950 3.020034 2.643813 16 H 3.997853 2.656270 2.525938 3.198910 2.721061 6 7 8 9 10 6 C 0.000000 7 C 1.526732 0.000000 8 C 1.539527 2.501676 0.000000 9 C 2.521916 1.523806 3.070203 0.000000 10 H 2.408165 3.823641 1.924359 4.253663 0.000000 11 H 3.866390 2.400692 4.364470 1.921148 5.909116 12 H 2.052332 2.746561 3.322155 4.085966 3.624100 13 H 2.063994 3.344065 2.572619 4.571683 2.573409 14 H 1.103119 2.142230 2.153770 2.645227 2.195258 15 H 2.163054 1.099060 3.456454 2.140252 4.522150 16 H 2.143935 1.094870 2.656910 2.170309 4.326485 11 12 13 14 15 11 H 0.000000 12 H 5.006931 0.000000 13 H 5.698084 1.632729 0.000000 14 H 4.315481 2.410963 2.528592 0.000000 15 H 2.633169 2.523098 3.623184 2.556433 0.000000 16 H 2.281403 3.186947 3.603393 3.039432 1.770450 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.273943 -1.168019 -0.432776 2 8 0 -2.906499 -0.111036 0.418870 3 8 0 0.893522 -1.098829 1.313260 4 8 0 -1.543833 -0.793861 -1.199891 5 7 0 1.583675 1.782904 0.047327 6 6 0 0.677484 0.683660 -0.325253 7 6 0 -0.709187 0.939534 0.260050 8 6 0 1.251685 -0.613921 0.272008 9 6 0 -1.726100 -0.075757 -0.246957 10 1 0 2.335261 -0.757812 -1.311757 11 1 0 -2.872875 0.477256 1.191755 12 1 0 1.333779 2.622621 -0.472823 13 1 0 2.543461 1.558170 -0.209346 14 1 0 0.567077 0.539251 -1.413291 15 1 0 -1.054297 1.943929 -0.022832 16 1 0 -0.638474 0.909114 1.352211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5446597 1.0954772 0.9615414 116 basis functions, 177 primitive gaussians, 116 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.3904211334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RPBE+HF-PBE) = -508.940906517 A.U. after 12 cycles Convg = 0.6988D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 116 NOA= 35 NOB= 35 NVA= 81 NVB= 81 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 = 154.9956 Anisotropy = 148.0756 XX= 231.2232 YX= -53.6304 ZX= 44.5326 XY= -18.5144 YY= 166.5066 ZY= 98.3380 XZ= 0.2609 YZ= 112.3240 ZZ= 67.2570 Eigenvalues: -5.7598 217.0339 253.7127 2 O Isotropic = 148.0606 Anisotropy = 160.9849 XX= 251.7568 YX= 29.2514 ZX= 11.0373 XY= -14.5176 YY= 114.7886 ZY= -117.1743 XZ= -28.8560 YZ= -126.4997 ZZ= 77.6363 Eigenvalues: -27.0463 215.8442 255.3838 3 O Isotropic = -73.1056 Anisotropy = 628.4054 XX= -16.0080 YX= 171.9223 ZX= 287.5663 XY= 189.1552 YY= -35.2566 ZY= 181.3280 XZ= 254.1345 YZ= 150.2057 ZZ= -168.0521 Eigenvalues: -375.6087 -189.5394 345.8314 4 O Isotropic = -78.3758 Anisotropy = 621.3052 XX= -169.8496 YX= -68.5170 ZX= 237.9883 XY= -96.8378 YY= 37.1777 ZY= -287.5544 XZ= 196.1422 YZ= -268.8446 ZZ= -102.4556 Eigenvalues: -403.0550 -167.9002 335.8276 5 N Isotropic = 245.6004 Anisotropy = 39.5656 XX= 263.3372 YX= -9.0137 ZX= 6.7072 XY= -4.4349 YY= 264.9102 ZY= -4.0130 XZ= 15.7422 YZ= 2.5553 ZZ= 208.5538 Eigenvalues: 206.3372 258.4865 271.9774 6 C Isotropic = 153.7722 Anisotropy = 7.2491 XX= 156.3536 YX= 5.2107 ZX= -4.7703 XY= -3.2381 YY= 158.1424 ZY= 0.2391 XZ= -0.5270 YZ= 3.1094 ZZ= 146.8207 Eigenvalues: 145.8497 156.8620 158.6050 7 C Isotropic = 167.7151 Anisotropy = 46.1353 XX= 193.0600 YX= 12.1078 ZX= -5.3467 XY= 17.4111 YY= 158.2089 ZY= 8.0529 XZ= 0.1107 YZ= 7.6943 ZZ= 151.8766 Eigenvalues: 144.0304 160.6430 198.4720 8 C Isotropic = 54.2706 Anisotropy = 81.2165 XX= 36.3234 YX= 72.7230 ZX= 15.6027 XY= 65.0869 YY= 39.6536 ZY= -10.9019 XZ= 25.6767 YZ= -15.0654 ZZ= 86.8346 Eigenvalues: -35.5857 89.9825 108.4149 9 C Isotropic = 55.1283 Anisotropy = 82.9280 XX= -11.7974 YX= -47.4814 ZX= 22.7490 XY= -39.2178 YY= 86.5632 ZY= -2.4135 XZ= 30.8238 YZ= -0.3078 ZZ= 90.6191 Eigenvalues: -33.0916 88.0628 110.4136 10 H Isotropic = 26.5011 Anisotropy = 7.0169 XX= 25.9805 YX= -2.4849 ZX= -1.2019 XY= -0.5526 YY= 24.3345 ZY= 0.3653 XZ= -4.5494 YZ= 1.1552 ZZ= 29.1882 Eigenvalues: 23.2487 25.0754 31.1790 11 H Isotropic = 26.3414 Anisotropy = 7.2453 XX= 27.8068 YX= 0.8629 ZX= -1.8868 XY= -1.4934 YY= 23.6420 ZY= 2.0883 XZ= -4.4877 YZ= 1.4757 ZZ= 27.5755 Eigenvalues: 22.7374 25.1153 31.1717 12 H Isotropic = 32.2397 Anisotropy = 15.2477 XX= 29.8642 YX= 0.2456 ZX= 1.1272 XY= -1.1461 YY= 40.3775 ZY= -6.2648 XZ= 0.9430 YZ= -4.9501 ZZ= 26.4775 Eigenvalues: 24.3724 29.9419 42.4049 13 H Isotropic = 32.0150 Anisotropy = 14.1959 XX= 41.2622 YX= -1.0679 ZX= -2.3943 XY= 0.4798 YY= 30.4728 ZY= 0.1291 XZ= -1.3849 YZ= 0.1603 ZZ= 24.3101 Eigenvalues: 24.1000 30.4661 41.4789 14 H Isotropic = 28.4686 Anisotropy = 6.4479 XX= 27.7800 YX= 0.6891 ZX= 0.9949 XY= 2.1713 YY= 25.6921 ZY= 1.8921 XZ= 0.4080 YZ= 2.1320 ZZ= 31.9336 Eigenvalues: 24.6394 27.9991 32.7671 15 H Isotropic = 29.7902 Anisotropy = 6.3872 XX= 30.8120 YX= -1.5948 ZX= -0.4378 XY= -1.8685 YY= 33.0511 ZY= -1.0894 XZ= 0.0323 YZ= -0.6820 ZZ= 25.5077 Eigenvalues: 25.3734 29.9489 34.0484 16 H Isotropic = 28.9572 Anisotropy = 5.7620 XX= 28.4311 YX= 0.3501 ZX= -0.8766 XY= -0.5104 YY= 25.8437 ZY= 1.2818 XZ= -0.7660 YZ= -0.1662 ZZ= 32.5969 Eigenvalues: 25.7979 28.2753 32.7985 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17012 -19.16551 -19.11572 -19.11163 -14.32335 Alpha occ. eigenvalues -- -10.31702 -10.31687 -10.24307 -10.20990 -1.14888 Alpha occ. eigenvalues -- -1.14466 -1.06970 -1.06568 -0.94520 -0.81592 Alpha occ. eigenvalues -- -0.71183 -0.64152 -0.62941 -0.57449 -0.55216 Alpha occ. eigenvalues -- -0.50962 -0.49149 -0.47478 -0.46770 -0.44755 Alpha occ. eigenvalues -- -0.43886 -0.42857 -0.40254 -0.38236 -0.37192 Alpha occ. eigenvalues -- -0.32633 -0.32010 -0.29030 -0.28627 -0.25533 Alpha virt. eigenvalues -- 0.00843 0.01827 0.07660 0.09118 0.12786 Alpha virt. eigenvalues -- 0.14050 0.16236 0.18558 0.19163 0.21517 Alpha virt. eigenvalues -- 0.23683 0.25149 0.28149 0.37420 0.37718 Alpha virt. eigenvalues -- 0.40142 0.45763 0.66844 0.69868 0.72555 Alpha virt. eigenvalues -- 0.74407 0.76051 0.79790 0.80729 0.83143 Alpha virt. eigenvalues -- 0.83599 0.87506 0.92759 0.95256 0.97671 Alpha virt. eigenvalues -- 0.98999 1.01589 1.04321 1.06087 1.10176 Alpha virt. eigenvalues -- 1.11011 1.17439 1.25446 1.31515 1.37544 Alpha virt. eigenvalues -- 1.42951 1.45340 1.47778 1.52601 1.57374 Alpha virt. eigenvalues -- 1.59157 1.60653 1.61390 1.65803 1.70950 Alpha virt. eigenvalues -- 1.72067 1.74140 1.81158 1.92912 1.96555 Alpha virt. eigenvalues -- 1.98565 2.05138 2.05775 2.08105 2.15262 Alpha virt. eigenvalues -- 2.17846 2.20493 2.22579 2.23461 2.30096 Alpha virt. eigenvalues -- 2.38235 2.42565 2.56390 2.56952 2.60348 Alpha virt. eigenvalues -- 2.62483 2.67067 2.77019 2.78141 2.82679 Alpha virt. eigenvalues -- 2.88841 2.93532 3.16598 3.17773 3.33327 Alpha virt. eigenvalues -- 3.49563 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.462878 2 O -0.463631 3 O -0.470025 4 O -0.483885 5 N -0.471558 6 C -0.218122 7 C -0.393133 8 C 0.743410 9 C 0.690404 10 H 0.279575 11 H 0.281264 12 H 0.199629 13 H 0.191948 14 H 0.168757 15 H 0.195402 16 H 0.212842 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.183302 2 O -0.182367 3 O -0.470025 4 O -0.483885 5 N -0.079981 6 C -0.049365 7 C 0.015112 8 C 0.743410 9 C 0.690404 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1256.2814 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1250 Y= 5.2713 Z= -1.5834 Tot= 5.6177 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H7N1O4\MILO\05-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_Aspartate_3692\\0,1 \O,0,2.3982937286,0.2436944758,-0.9545561814\O,0,-2.7021383125,1.05968 28475,0.4593914196\O,0,0.392277899,0.0036380411,-1.8911805312\O,0,-0.6 534028647,1.7569987826,0.9692243364\N,0,1.0227939709,-2.1044258046,0.4 629214195\C,0,0.6087035408,-0.6917551856,0.4279255311\C,0,-0.913050423 2,-0.5997508738,0.5098382376\C,0,1.0839164181,-0.101828408,-0.91233632 3\C,0,-1.3787025711,0.8435119844,0.6586455428\H,0,2.7718738623,0.24872 27072,-0.0573104558\H,0,-3.133329632,0.2426342925,0.1576062949\H,0,0.8 817830018,-2.4784661014,1.4001184885\H,0,2.0179302119,-2.1907790015,0. 2633642515\H,0,1.0317517923,-0.0774608208,1.2406636767\H,0,-1.27542736 95,-1.1700639228,1.3766472571\H,0,-1.3395850528,-1.0567847987,-0.38900 97268\\Version=IA64L-G03RevC.02\State=1-A\HF=-508.9409065\RMSD=6.988e- 09\Dipole=0.2763462,-1.6156408,1.4826494\PG=C01 [X(C4H7N1O4)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 12:44:07 2006.