Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-23305.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23306. 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 17-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- -------------- DL_serine_3982 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0387 -0.2937 -0.1615 C 1.414 -0.3457 -0.1833 C -0.6441 1.134 -0.1884 N -0.5338 -1.0038 1.029 O 2.0027 -1.4203 -0.2033 O 2.1214 0.6531 -0.1875 O -2.067 1.1201 -0.2062 H -0.409 -0.8289 -1.0409 H -0.3104 1.6682 -1.0811 H -0.3217 1.6985 0.6898 H -1.5547 -1.0258 0.9735 H -0.2179 -1.9744 0.9673 H 2.8834 -1.4477 -0.2079 H -2.3244 2.0665 -0.1995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4538 estimate D2E/DX2 ! ! R2 R(1,3) 1.551 estimate D2E/DX2 ! ! R3 R(1,4) 1.472 estimate D2E/DX2 ! ! R4 R(1,8) 1.094 estimate D2E/DX2 ! ! R5 R(2,5) 1.2255 estimate D2E/DX2 ! ! R6 R(2,6) 1.2239 estimate D2E/DX2 ! ! R7 R(3,7) 1.4231 estimate D2E/DX2 ! ! R8 R(3,9) 1.0925 estimate D2E/DX2 ! ! R9 R(3,10) 1.0926 estimate D2E/DX2 ! ! R10 R(4,11) 1.0226 estimate D2E/DX2 ! ! R11 R(4,12) 1.0226 estimate D2E/DX2 ! ! R12 R(5,13) 0.8811 estimate D2E/DX2 ! ! R13 R(7,14) 0.9808 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0054 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3279 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.9789 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0752 estimate D2E/DX2 ! ! A5 A(3,1,8) 107.7134 estimate D2E/DX2 ! ! A6 A(4,1,8) 107.4738 estimate D2E/DX2 ! ! A7 A(1,2,5) 120.7733 estimate D2E/DX2 ! ! A8 A(1,2,6) 123.2571 estimate D2E/DX2 ! ! A9 A(5,2,6) 115.9692 estimate D2E/DX2 ! ! A10 A(1,3,7) 112.4272 estimate D2E/DX2 ! ! A11 A(1,3,9) 110.184 estimate D2E/DX2 ! ! A12 A(1,3,10) 110.271 estimate D2E/DX2 ! ! A13 A(7,3,9) 107.4548 estimate D2E/DX2 ! ! A14 A(7,3,10) 108.0671 estimate D2E/DX2 ! ! A15 A(9,3,10) 108.3002 estimate D2E/DX2 ! ! A16 A(1,4,11) 107.5937 estimate D2E/DX2 ! ! A17 A(1,4,12) 107.7695 estimate D2E/DX2 ! ! A18 A(11,4,12) 106.5412 estimate D2E/DX2 ! ! A19 A(2,5,13) 120.498 estimate D2E/DX2 ! ! A20 A(3,7,14) 104.6489 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -177.9256 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 1.8259 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 58.999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -121.2494 estimate D2E/DX2 ! ! D5 D(8,1,2,5) -57.6395 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 122.1121 estimate D2E/DX2 ! ! D7 D(2,1,3,7) 178.2229 estimate D2E/DX2 ! ! D8 D(2,1,3,9) 58.3914 estimate D2E/DX2 ! ! D9 D(2,1,3,10) -61.1071 estimate D2E/DX2 ! ! D10 D(4,1,3,7) -58.5669 estimate D2E/DX2 ! ! D11 D(4,1,3,9) -178.3984 estimate D2E/DX2 ! ! D12 D(4,1,3,10) 62.1031 estimate D2E/DX2 ! ! D13 D(8,1,3,7) 57.7908 estimate D2E/DX2 ! ! D14 D(8,1,3,9) -62.0406 estimate D2E/DX2 ! ! D15 D(8,1,3,10) 178.4609 estimate D2E/DX2 ! ! D16 D(2,1,4,11) -174.8851 estimate D2E/DX2 ! ! D17 D(2,1,4,12) -60.3493 estimate D2E/DX2 ! ! D18 D(3,1,4,11) 58.5836 estimate D2E/DX2 ! ! D19 D(3,1,4,12) 173.1194 estimate D2E/DX2 ! ! D20 D(8,1,4,11) -57.9269 estimate D2E/DX2 ! ! D21 D(8,1,4,12) 56.6089 estimate D2E/DX2 ! ! D22 D(1,2,5,13) -179.3532 estimate D2E/DX2 ! ! D23 D(6,2,5,13) 0.8779 estimate D2E/DX2 ! ! D24 D(1,3,7,14) 178.6287 estimate D2E/DX2 ! ! D25 D(9,3,7,14) -59.9679 estimate D2E/DX2 ! ! D26 D(10,3,7,14) 56.6985 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453794 0.000000 3 C 1.550987 2.534820 0.000000 4 N 1.471957 2.386774 2.462604 0.000000 5 O 2.332014 1.225452 3.678345 2.850591 0.000000 6 O 2.358631 1.223942 2.807001 3.357868 2.076855 7 O 2.472818 3.777096 1.423079 2.896096 4.797510 8 H 1.094032 2.071784 2.152906 2.081022 2.620615 9 H 2.183698 2.799177 1.092538 3.412040 3.957246 10 H 2.184871 2.820233 1.092629 2.731752 3.990912 11 H 2.030382 3.257898 2.616093 1.022644 3.767703 12 H 2.032500 2.576750 3.343567 1.022577 2.570680 13 H 3.142059 1.836885 4.371363 3.661178 0.881138 14 H 3.285789 4.449113 1.921741 3.760612 5.557120 6 7 8 9 10 6 O 0.000000 7 O 4.214396 0.000000 8 H 3.054102 2.691522 0.000000 9 H 2.782553 2.037525 2.499369 0.000000 10 H 2.798438 2.045345 3.064424 1.771195 0.000000 11 H 4.204799 2.501805 2.325770 3.609335 3.003762 12 H 3.702654 3.791069 2.319818 4.180076 3.684830 13 H 2.234820 5.576743 3.452057 4.546611 4.580077 14 H 4.665081 0.980802 3.572122 2.234291 2.221955 11 12 13 14 11 H 0.000000 12 H 1.639181 0.000000 13 H 4.611988 3.358060 0.000000 14 H 3.395686 4.704002 6.282583 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155929 0.296344 0.279111 2 6 0 1.182868 -0.228396 0.065129 3 6 0 -1.306853 -0.691476 -0.045152 4 7 0 -0.332964 1.520070 -0.519518 5 8 0 2.170641 0.449213 0.323746 6 8 0 1.402103 -1.350932 -0.370627 7 8 0 -2.589871 -0.136600 0.221552 8 1 0 -0.244487 0.576199 1.333029 9 1 0 -1.208860 -1.596057 0.559636 10 1 0 -1.274044 -0.978138 -1.098996 11 1 0 -1.247405 1.912966 -0.284505 12 1 0 0.364688 2.199696 -0.207983 13 1 0 2.980340 0.130698 0.184675 14 1 0 -3.222985 -0.838130 -0.041116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1333952 1.7402324 1.3921952 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.5289187893 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.897787074 A.U. after 14 cycles Convg = 0.5081D-08 -V/T = 2.0072 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20281 -19.14829 -19.11182 -14.31863 -10.31167 Alpha occ. eigenvalues -- -10.23222 -10.22940 -1.17035 -1.02016 -1.00076 Alpha occ. eigenvalues -- -0.89537 -0.75357 -0.70781 -0.61738 -0.53598 Alpha occ. eigenvalues -- -0.50651 -0.48962 -0.47343 -0.46775 -0.44694 Alpha occ. eigenvalues -- -0.40598 -0.39889 -0.37224 -0.33513 -0.30692 Alpha occ. eigenvalues -- -0.26734 -0.26157 -0.23822 Alpha virt. eigenvalues -- 0.01484 0.06297 0.08739 0.10764 0.13877 Alpha virt. eigenvalues -- 0.16164 0.16561 0.18549 0.20730 0.21618 Alpha virt. eigenvalues -- 0.26135 0.29178 0.36879 0.40581 0.53591 Alpha virt. eigenvalues -- 0.55396 0.56646 0.59245 0.60747 0.65061 Alpha virt. eigenvalues -- 0.65223 0.68297 0.72123 0.74806 0.75787 Alpha virt. eigenvalues -- 0.79979 0.82484 0.84493 0.85834 0.88812 Alpha virt. eigenvalues -- 0.89020 0.91221 0.93239 0.94047 0.94507 Alpha virt. eigenvalues -- 0.96795 0.99512 1.02431 1.04615 1.09812 Alpha virt. eigenvalues -- 1.11796 1.15137 1.19772 1.27886 1.33364 Alpha virt. eigenvalues -- 1.36196 1.41315 1.47117 1.52261 1.59988 Alpha virt. eigenvalues -- 1.63559 1.67128 1.70229 1.70752 1.74862 Alpha virt. eigenvalues -- 1.77913 1.81534 1.83317 1.86142 1.89859 Alpha virt. eigenvalues -- 1.95289 1.97703 2.05992 2.07140 2.10146 Alpha virt. eigenvalues -- 2.12288 2.15761 2.17211 2.23766 2.32930 Alpha virt. eigenvalues -- 2.36735 2.39367 2.43378 2.46060 2.52185 Alpha virt. eigenvalues -- 2.62332 2.67206 2.70207 2.73177 2.85909 Alpha virt. eigenvalues -- 2.89734 2.94298 3.07768 3.19909 3.72932 Alpha virt. eigenvalues -- 3.82043 3.93259 4.19302 4.26347 4.38122 Alpha virt. eigenvalues -- 4.63808 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.087024 2 C 0.574438 3 C -0.009236 4 N -0.726807 5 O -0.484404 6 O -0.507703 7 O -0.637090 8 H 0.148593 9 H 0.135546 10 H 0.150211 11 H 0.322563 12 H 0.302984 13 H 0.416908 14 H 0.401023 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061569 2 C 0.574438 3 C 0.276521 4 N -0.101261 5 O -0.067496 6 O -0.507703 7 O -0.236067 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 829.0918 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2842 Y= 0.9424 Z= 1.4745 Tot= 1.7728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.144365071 RMS 0.027221355 Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00740 0.01377 0.01386 0.01964 Eigenvalues --- 0.04001 0.04377 0.04768 0.04799 0.05193 Eigenvalues --- 0.05631 0.06885 0.11723 0.13956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17661 0.18777 Eigenvalues --- 0.22062 0.25000 0.25000 0.27567 0.34351 Eigenvalues --- 0.34511 0.34521 0.35507 0.37752 0.42000 Eigenvalues --- 0.43919 0.43929 0.51229 0.76585 0.93008 Eigenvalues --- 0.936581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=6.297D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.710D-01. Angle between NR and scaled steps= 35.38 degrees. Angle between quadratic step and forces= 26.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05285882 RMS(Int)= 0.00190507 Iteration 2 RMS(Cart)= 0.00298778 RMS(Int)= 0.00035508 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00035504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74727 0.03356 0.00000 0.06118 0.06118 2.80846 R2 2.93094 -0.02074 0.00000 -0.04643 -0.04643 2.88451 R3 2.78159 0.00924 0.00000 0.01756 0.01756 2.79916 R4 2.06742 0.00914 0.00000 0.01777 0.01777 2.08519 R5 2.31577 0.14437 0.00000 0.13111 0.13111 2.44688 R6 2.31292 0.02174 0.00000 0.01963 0.01963 2.33254 R7 2.68923 0.00657 0.00000 0.01112 0.01112 2.70035 R8 2.06460 0.00403 0.00000 0.00781 0.00781 2.07241 R9 2.06477 0.00332 0.00000 0.00642 0.00642 2.07119 R10 1.93252 -0.00323 0.00000 -0.00529 -0.00529 1.92723 R11 1.93239 -0.00246 0.00000 -0.00403 -0.00403 1.92836 R12 1.66511 0.11485 0.00000 0.12259 0.12259 1.78770 R13 1.85345 -0.01239 0.00000 -0.01814 -0.01814 1.83531 A1 2.00722 -0.00933 0.00000 -0.03063 -0.03067 1.97655 A2 1.90813 0.00308 0.00000 0.00751 0.00738 1.91551 A3 1.88459 0.00154 0.00000 0.00405 0.00380 1.88839 A4 1.90372 0.00163 0.00000 0.00321 0.00317 1.90690 A5 1.87995 0.00042 0.00000 -0.00036 -0.00050 1.87946 A6 1.87577 0.00341 0.00000 0.01941 0.01934 1.89511 A7 2.10789 -0.04265 0.00000 -0.10131 -0.10131 2.00658 A8 2.15124 -0.00819 0.00000 -0.01946 -0.01946 2.13178 A9 2.02404 0.05084 0.00000 0.12077 0.12077 2.14481 A10 1.96222 -0.02859 0.00000 -0.07336 -0.07338 1.88884 A11 1.92307 0.00078 0.00000 -0.00382 -0.00333 1.91974 A12 1.92459 -0.00051 0.00000 -0.00887 -0.00851 1.91608 A13 1.87544 0.01540 0.00000 0.04523 0.04444 1.91988 A14 1.88613 0.01530 0.00000 0.04366 0.04260 1.92873 A15 1.89019 -0.00097 0.00000 0.00144 0.00054 1.89074 A16 1.87787 -0.00020 0.00000 -0.00013 -0.00014 1.87772 A17 1.88093 0.00436 0.00000 0.01366 0.01365 1.89458 A18 1.85949 -0.00076 0.00000 -0.00115 -0.00118 1.85831 A19 2.10309 -0.03219 0.00000 -0.09726 -0.09726 2.00582 A20 1.82647 0.00602 0.00000 0.01820 0.01820 1.84467 D1 -3.10539 0.00003 0.00000 -0.00203 -0.00204 -3.10743 D2 0.03187 0.00003 0.00000 -0.00210 -0.00210 0.02977 D3 1.02973 0.00220 0.00000 0.00997 0.00997 1.03970 D4 -2.11620 0.00220 0.00000 0.00990 0.00992 -2.10629 D5 -1.00600 -0.00437 0.00000 -0.01940 -0.01941 -1.02541 D6 2.13126 -0.00436 0.00000 -0.01947 -0.01946 2.11179 D7 3.11058 -0.00053 0.00000 -0.00065 -0.00073 3.10985 D8 1.01912 -0.00170 0.00000 -0.00690 -0.00710 1.01202 D9 -1.06652 -0.00066 0.00000 -0.00067 -0.00038 -1.06690 D10 -1.02219 -0.00191 0.00000 -0.01027 -0.01031 -1.03249 D11 -3.11364 -0.00307 0.00000 -0.01652 -0.01669 -3.13033 D12 1.08390 -0.00204 0.00000 -0.01028 -0.00997 1.07394 D13 1.00864 0.00321 0.00000 0.01418 0.01406 1.02270 D14 -1.08281 0.00205 0.00000 0.00793 0.00768 -1.07513 D15 3.11473 0.00308 0.00000 0.01417 0.01440 3.12913 D16 -3.05232 -0.00583 0.00000 -0.02304 -0.02313 -3.07545 D17 -1.05329 -0.00465 0.00000 -0.01769 -0.01776 -1.07105 D18 1.02248 0.00272 0.00000 0.00829 0.00835 1.03083 D19 3.02150 0.00390 0.00000 0.01365 0.01372 3.03523 D20 -1.01102 -0.00048 0.00000 -0.00351 -0.00350 -1.01451 D21 0.98801 0.00069 0.00000 0.00185 0.00188 0.98989 D22 -3.13030 0.00024 0.00000 0.00125 0.00122 -3.12908 D23 0.01532 0.00036 0.00000 0.00160 0.00162 0.01694 D24 3.11766 -0.00112 0.00000 -0.00514 -0.00514 3.11252 D25 -1.04664 -0.00749 0.00000 -0.02487 -0.02629 -1.07293 D26 0.98958 0.00731 0.00000 0.02298 0.02440 1.01397 Item Value Threshold Converged? Maximum Force 0.144365 0.000450 NO RMS Force 0.027221 0.000300 NO Maximum Displacement 0.185952 0.001800 NO RMS Displacement 0.052908 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486171 0.000000 3 C 1.526419 2.515846 0.000000 4 N 1.481251 2.427063 2.452642 0.000000 5 O 2.347319 1.294835 3.685092 2.842776 0.000000 6 O 2.384152 1.234328 2.768751 3.392711 2.221687 7 O 2.395008 3.736947 1.428966 2.812830 4.740681 8 H 1.103434 2.109617 2.137954 2.110292 2.617586 9 H 2.162715 2.761278 1.096672 3.407532 3.966403 10 H 2.159566 2.781818 1.096028 2.708649 3.997766 11 H 2.036423 3.296478 2.614984 1.019846 3.752900 12 H 2.048713 2.631154 3.334341 1.020445 2.547208 13 H 3.201402 1.898416 4.411115 3.707101 0.946010 14 H 3.223491 4.432056 1.932843 3.675665 5.537213 6 7 8 9 10 6 O 0.000000 7 O 4.175363 0.000000 8 H 3.083333 2.605668 0.000000 9 H 2.716651 2.077656 2.477701 0.000000 10 H 2.736310 2.083413 3.053132 1.777650 0.000000 11 H 4.230563 2.413730 2.355653 3.616107 2.991444 12 H 3.759428 3.700984 2.360976 4.177369 3.659123 13 H 2.370560 5.571802 3.501818 4.578110 4.609969 14 H 4.654681 0.971204 3.491445 2.299426 2.285110 11 12 13 14 11 H 0.000000 12 H 1.634508 0.000000 13 H 4.655235 3.396115 0.000000 14 H 3.284757 4.612534 6.315214 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175319 0.281855 0.271988 2 6 0 1.190606 -0.261484 0.053504 3 6 0 -1.280710 -0.723126 -0.041186 4 7 0 -0.369569 1.495248 -0.555085 5 8 0 2.155341 0.550705 0.347158 6 8 0 1.382520 -1.404244 -0.371741 7 8 0 -2.538282 -0.107650 0.244549 8 1 0 -0.268623 0.562320 1.335097 9 1 0 -1.154971 -1.622519 0.573607 10 1 0 -1.227555 -1.016351 -1.095923 11 1 0 -1.289442 1.875510 -0.333004 12 1 0 0.311554 2.197852 -0.265726 13 1 0 3.024373 0.208045 0.197822 14 1 0 -3.212457 -0.765560 0.008159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9170533 1.7726041 1.4035300 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2047427942 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.932378740 A.U. after 13 cycles Convg = 0.3444D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043742618 RMS 0.008665463 Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00740 0.01377 0.01386 0.02041 Eigenvalues --- 0.04001 0.04566 0.04721 0.05224 0.05236 Eigenvalues --- 0.05809 0.06724 0.11246 0.13640 0.15516 Eigenvalues --- 0.16000 0.16000 0.16025 0.17538 0.18599 Eigenvalues --- 0.22014 0.24492 0.27290 0.29859 0.34393 Eigenvalues --- 0.34513 0.34534 0.35698 0.37090 0.42038 Eigenvalues --- 0.43913 0.43926 0.51240 0.69337 0.84902 Eigenvalues --- 1.000671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.38338 -0.38338 Cosine: 0.975 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06612234 RMS(Int)= 0.00322347 Iteration 2 RMS(Cart)= 0.00376977 RMS(Int)= 0.00029891 Iteration 3 RMS(Cart)= 0.00001233 RMS(Int)= 0.00029880 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029880 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80846 0.01595 0.01905 0.02438 0.04342 2.85188 R2 2.88451 -0.00530 -0.01445 -0.00165 -0.01611 2.86841 R3 2.79916 -0.00058 0.00547 -0.00863 -0.00316 2.79600 R4 2.08519 0.00232 0.00553 0.00062 0.00615 2.09134 R5 2.44688 0.04374 0.04082 0.01435 0.05517 2.50206 R6 2.33254 -0.02163 0.00611 -0.03169 -0.02558 2.30696 R7 2.70035 0.00081 0.00346 -0.00188 0.00158 2.70194 R8 2.07241 0.00106 0.00243 0.00040 0.00283 2.07524 R9 2.07119 0.00098 0.00200 0.00067 0.00267 2.07386 R10 1.92723 -0.00118 -0.00165 -0.00113 -0.00278 1.92445 R11 1.92836 -0.00123 -0.00125 -0.00171 -0.00296 1.92540 R12 1.78770 0.02726 0.03816 0.00250 0.04067 1.82837 R13 1.83531 -0.00291 -0.00565 -0.00022 -0.00587 1.82944 A1 1.97655 -0.00357 -0.00955 -0.02546 -0.03545 1.94110 A2 1.91551 -0.00001 0.00230 -0.01460 -0.01277 1.90274 A3 1.88839 -0.00005 0.00118 -0.01116 -0.01024 1.87815 A4 1.90690 0.00053 0.00099 -0.00318 -0.00296 1.90394 A5 1.87946 -0.00018 -0.00015 0.00164 0.00074 1.88019 A6 1.89511 0.00358 0.00602 0.05702 0.06302 1.95812 A7 2.00658 -0.01273 -0.03154 -0.01169 -0.04323 1.96334 A8 2.13178 0.01005 -0.00606 0.05388 0.04781 2.17960 A9 2.14481 0.00268 0.03760 -0.04221 -0.00462 2.14020 A10 1.88884 -0.00982 -0.02285 -0.01592 -0.03879 1.85005 A11 1.91974 0.00035 -0.00104 -0.00186 -0.00257 1.91717 A12 1.91608 -0.00033 -0.00265 -0.00629 -0.00874 1.90734 A13 1.91988 0.00515 0.01384 0.01174 0.02505 1.94493 A14 1.92873 0.00502 0.01326 0.00870 0.02117 1.94990 A15 1.89074 -0.00030 0.00017 0.00366 0.00324 1.89397 A16 1.87772 -0.00161 -0.00004 -0.00889 -0.00893 1.86879 A17 1.89458 0.00099 0.00425 0.00143 0.00568 1.90026 A18 1.85831 0.00094 -0.00037 0.01254 0.01218 1.87049 A19 2.00582 -0.02090 -0.03028 -0.09138 -0.12166 1.88416 A20 1.84467 0.00527 0.00567 0.02665 0.03232 1.87699 D1 -3.10743 -0.00032 -0.00064 -0.03338 -0.03391 -3.14134 D2 0.02977 -0.00043 -0.00065 -0.03902 -0.03961 -0.00984 D3 1.03970 0.00149 0.00310 -0.00076 0.00213 1.04183 D4 -2.10629 0.00138 0.00309 -0.00639 -0.00357 -2.10985 D5 -1.02541 -0.00278 -0.00604 -0.05461 -0.06048 -1.08589 D6 2.11179 -0.00289 -0.00606 -0.06025 -0.06618 2.04561 D7 3.10985 -0.00016 -0.00023 -0.09822 -0.09856 3.01129 D8 1.01202 -0.00063 -0.00221 -0.10166 -0.10404 0.90798 D9 -1.06690 -0.00027 -0.00012 -0.10113 -0.10110 -1.16801 D10 -1.03249 -0.00225 -0.00321 -0.13694 -0.14010 -1.17259 D11 -3.13033 -0.00272 -0.00520 -0.14039 -0.14558 3.00728 D12 1.07394 -0.00235 -0.00310 -0.13986 -0.14264 0.93130 D13 1.02270 0.00220 0.00438 -0.06985 -0.06563 0.95708 D14 -1.07513 0.00173 0.00239 -0.07329 -0.07110 -1.14623 D15 3.12913 0.00210 0.00448 -0.07277 -0.06817 3.06097 D16 -3.07545 -0.00299 -0.00720 -0.08253 -0.08981 3.11792 D17 -1.07105 -0.00223 -0.00553 -0.07175 -0.07736 -1.14841 D18 1.03083 0.00115 0.00260 -0.03850 -0.03564 0.99519 D19 3.03523 0.00191 0.00427 -0.02771 -0.02318 3.01204 D20 -1.01451 -0.00096 -0.00109 -0.07093 -0.07220 -1.08671 D21 0.98989 -0.00020 0.00058 -0.06014 -0.05974 0.93015 D22 -3.12908 0.00029 0.00038 0.00454 0.00499 -3.12408 D23 0.01694 0.00038 0.00050 0.00996 0.01040 0.02734 D24 3.11252 -0.00074 -0.00160 -0.02620 -0.02779 3.08472 D25 -1.07293 -0.00328 -0.00818 -0.03126 -0.04034 -1.11327 D26 1.01397 0.00279 0.00760 -0.01377 -0.00529 1.00869 Item Value Threshold Converged? Maximum Force 0.043743 0.000450 NO RMS Force 0.008665 0.000300 NO Maximum Displacement 0.180323 0.001800 NO RMS Displacement 0.066578 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509150 0.000000 3 C 1.517895 2.497910 0.000000 4 N 1.479578 2.433516 2.441720 0.000000 5 O 2.357830 1.324031 3.679656 2.822266 0.000000 6 O 2.423860 1.220791 2.787495 3.410425 2.232989 7 O 2.354733 3.707455 1.429803 2.844953 4.708404 8 H 1.106691 2.124350 2.133480 2.156592 2.632657 9 H 2.154480 2.682560 1.098168 3.394573 3.930077 10 H 2.146754 2.792390 1.097439 2.624585 4.004228 11 H 2.027567 3.303799 2.580782 1.018374 3.752367 12 H 2.050057 2.670591 3.323474 1.018878 2.550364 13 H 3.193121 1.865198 4.361146 3.687935 0.967530 14 H 3.201558 4.427078 1.953463 3.683761 5.530196 6 7 8 9 10 6 O 0.000000 7 O 4.182967 0.000000 8 H 3.089306 2.527707 0.000000 9 H 2.629623 2.097143 2.498743 0.000000 10 H 2.833806 2.100033 3.045874 1.782085 0.000000 11 H 4.239083 2.433009 2.427802 3.616661 2.844064 12 H 3.799168 3.695932 2.399811 4.170470 3.593505 13 H 2.283145 5.513542 3.509785 4.469962 4.575101 14 H 4.701396 0.968099 3.435697 2.360153 2.327168 11 12 13 14 11 H 0.000000 12 H 1.639467 0.000000 13 H 4.655466 3.432016 0.000000 14 H 3.249140 4.592353 6.277706 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202660 0.290519 -0.268040 2 6 0 -1.178440 -0.278429 -0.052643 3 6 0 1.275767 -0.716564 0.103757 4 7 0 0.362288 1.499299 0.570126 5 8 0 -2.135090 0.580207 -0.369852 6 8 0 -1.413708 -1.404345 0.356372 7 8 0 2.517736 -0.138199 -0.305317 8 1 0 0.308604 0.512982 -1.346951 9 1 0 1.087754 -1.668603 -0.410292 10 1 0 1.247203 -0.893503 1.186461 11 1 0 1.308468 1.844587 0.419775 12 1 0 -0.277114 2.218826 0.236123 13 1 0 -2.986765 0.156647 -0.192759 14 1 0 3.224408 -0.740486 -0.031306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8347890 1.7805215 1.4099537 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.8222655451 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.939486849 A.U. after 14 cycles Convg = 0.9614D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022801951 RMS 0.003594782 Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00248 0.00733 0.01354 0.01385 0.02009 Eigenvalues --- 0.03998 0.04701 0.04992 0.05197 0.05492 Eigenvalues --- 0.05924 0.06569 0.10987 0.13449 0.15265 Eigenvalues --- 0.16000 0.16015 0.16114 0.17225 0.18179 Eigenvalues --- 0.22518 0.23688 0.27609 0.30021 0.34422 Eigenvalues --- 0.34497 0.34536 0.35129 0.36739 0.42064 Eigenvalues --- 0.43921 0.43946 0.51305 0.62042 0.83211 Eigenvalues --- 0.999921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16798 -0.05446 -0.11352 Cosine: 0.908 > 0.840 Length: 0.982 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08172439 RMS(Int)= 0.00317401 Iteration 2 RMS(Cart)= 0.00451864 RMS(Int)= 0.00013199 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00013189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85188 0.00567 0.01424 0.01157 0.02581 2.87769 R2 2.86841 0.00210 -0.00798 0.01494 0.00697 2.87537 R3 2.79600 -0.00365 0.00146 -0.01444 -0.01298 2.78302 R4 2.09134 -0.00064 0.00305 -0.00425 -0.00120 2.09014 R5 2.50206 0.02280 0.02415 0.01775 0.04190 2.54395 R6 2.30696 -0.00945 -0.00207 -0.01488 -0.01695 2.29001 R7 2.70194 -0.00056 0.00153 -0.00287 -0.00134 2.70060 R8 2.07524 -0.00021 0.00136 -0.00161 -0.00025 2.07498 R9 2.07386 0.00025 0.00118 0.00013 0.00130 2.07516 R10 1.92445 0.00053 -0.00107 0.00192 0.00085 1.92530 R11 1.92540 -0.00028 -0.00095 -0.00039 -0.00134 1.92406 R12 1.82837 0.00772 0.02075 0.00064 0.02138 1.84975 R13 1.82944 0.00034 -0.00304 0.00262 -0.00043 1.82902 A1 1.94110 -0.00019 -0.00944 0.00236 -0.00721 1.93389 A2 1.90274 -0.00056 -0.00131 -0.00499 -0.00642 1.89631 A3 1.87815 0.00003 -0.00129 -0.00436 -0.00580 1.87235 A4 1.90394 0.00061 -0.00014 0.00462 0.00424 1.90817 A5 1.88019 -0.00047 0.00007 -0.00390 -0.00416 1.87604 A6 1.95812 0.00058 0.01278 0.00632 0.01908 1.97721 A7 1.96334 -0.00354 -0.01876 -0.00307 -0.02185 1.94150 A8 2.17960 0.00259 0.00582 0.01714 0.02295 2.20254 A9 2.14020 0.00095 0.01293 -0.01397 -0.00105 2.13914 A10 1.85005 0.00018 -0.01485 0.01173 -0.00318 1.84687 A11 1.91717 0.00018 -0.00081 0.00697 0.00630 1.92348 A12 1.90734 -0.00075 -0.00243 -0.00697 -0.00934 1.89799 A13 1.94493 0.00049 0.00925 0.00314 0.01213 1.95706 A14 1.94990 -0.00019 0.00839 -0.01352 -0.00556 1.94435 A15 1.89397 0.00007 0.00061 -0.00108 -0.00073 1.89325 A16 1.86879 -0.00028 -0.00152 -0.00191 -0.00343 1.86536 A17 1.90026 0.00129 0.00250 0.00751 0.01001 1.91027 A18 1.87049 -0.00027 0.00191 -0.00016 0.00175 1.87224 A19 1.88416 -0.00340 -0.03148 -0.01162 -0.04309 1.84107 A20 1.87699 0.00109 0.00749 0.00589 0.01338 1.89037 D1 -3.14134 -0.00018 -0.00593 -0.03229 -0.03822 3.10363 D2 -0.00984 0.00003 -0.00689 -0.02011 -0.02696 -0.03680 D3 1.04183 -0.00046 0.00149 -0.03626 -0.03487 1.00696 D4 -2.10985 -0.00025 0.00053 -0.02408 -0.02361 -2.13346 D5 -1.08589 -0.00085 -0.01236 -0.03833 -0.05067 -1.13656 D6 2.04561 -0.00064 -0.01333 -0.02616 -0.03941 2.00620 D7 3.01129 0.00076 -0.01664 0.16380 0.14711 -3.12478 D8 0.90798 -0.00003 -0.01828 0.14934 0.13100 1.03897 D9 -1.16801 0.00023 -0.01703 0.15071 0.13380 -1.03421 D10 -1.17259 0.00035 -0.02470 0.16209 0.13738 -1.03521 D11 3.00728 -0.00045 -0.02635 0.14763 0.12127 3.12855 D12 0.93130 -0.00019 -0.02509 0.14900 0.12407 1.05537 D13 0.95708 0.00112 -0.00943 0.17012 0.16060 1.11767 D14 -1.14623 0.00033 -0.01107 0.15567 0.14448 -1.00176 D15 3.06097 0.00059 -0.00982 0.15703 0.14728 -3.07494 D16 3.11792 -0.00039 -0.01771 -0.02817 -0.04592 3.07200 D17 -1.14841 -0.00021 -0.01501 -0.02557 -0.04062 -1.18903 D18 0.99519 -0.00019 -0.00504 -0.03083 -0.03574 0.95944 D19 3.01204 -0.00001 -0.00234 -0.02823 -0.03045 2.98159 D20 -1.08671 -0.00036 -0.01252 -0.03297 -0.04557 -1.13228 D21 0.93015 -0.00018 -0.00982 -0.03037 -0.04028 0.88987 D22 -3.12408 0.00032 0.00098 0.01189 0.01279 -3.11129 D23 0.02734 0.00011 0.00193 -0.00017 0.00184 0.02918 D24 3.08472 -0.00086 -0.00525 -0.03673 -0.04197 3.04275 D25 -1.11327 -0.00026 -0.00976 -0.01939 -0.02955 -1.14282 D26 1.00869 0.00005 0.00188 -0.02810 -0.02582 0.98286 Item Value Threshold Converged? Maximum Force 0.022802 0.000450 NO RMS Force 0.003595 0.000300 NO Maximum Displacement 0.298187 0.001800 NO RMS Displacement 0.081755 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522807 0.000000 3 C 1.521581 2.506003 0.000000 4 N 1.472712 2.433561 2.442866 0.000000 5 O 2.369916 1.346203 3.697517 2.794232 0.000000 6 O 2.442755 1.211823 2.814525 3.420568 2.244305 7 O 2.354352 3.720653 1.429095 2.761307 4.723326 8 H 1.106054 2.131379 2.133094 2.163353 2.654369 9 H 2.162197 2.749997 1.098035 3.400152 4.006012 10 H 2.143623 2.725484 1.098129 2.677125 3.958926 11 H 2.019435 3.305467 2.562783 1.018826 3.740022 12 H 2.050410 2.693622 3.326579 1.018169 2.538171 13 H 3.200504 1.863879 4.366799 3.664720 0.978846 14 H 3.205981 4.442841 1.961676 3.608400 5.548665 6 7 8 9 10 6 O 0.000000 7 O 4.215034 0.000000 8 H 3.087447 2.601311 0.000000 9 H 2.752816 2.104836 2.447582 0.000000 10 H 2.754697 2.096084 3.041992 1.782070 0.000000 11 H 4.244322 2.313066 2.450893 3.579578 2.903840 12 H 3.825211 3.624523 2.404964 4.176124 3.639569 13 H 2.261326 5.522874 3.528998 4.549044 4.494421 14 H 4.741736 0.967874 3.503443 2.389972 2.324006 11 12 13 14 11 H 0.000000 12 H 1.640318 0.000000 13 H 4.644733 3.437352 0.000000 14 H 3.136774 4.524644 6.288240 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205521 0.276480 0.306105 2 6 0 1.186710 -0.285267 0.051009 3 6 0 -1.274099 -0.750601 -0.038068 4 7 0 -0.391464 1.473014 -0.532114 5 8 0 2.137503 0.632488 0.307872 6 8 0 1.447413 -1.404398 -0.333824 7 8 0 -2.526140 -0.110432 0.216667 8 1 0 -0.282007 0.485424 1.389547 9 1 0 -1.140672 -1.655081 0.570039 10 1 0 -1.172224 -1.024753 -1.096534 11 1 0 -1.350594 1.786542 -0.391490 12 1 0 0.221030 2.216506 -0.202358 13 1 0 2.986765 0.196632 0.091258 14 1 0 -3.234795 -0.701306 -0.075660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9200212 1.7751012 1.3973394 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.4669820867 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.940546057 A.U. after 15 cycles Convg = 0.3813D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007416130 RMS 0.001296550 Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.77D-01 RLast= 4.50D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00332 0.00706 0.01282 0.01384 0.02014 Eigenvalues --- 0.03991 0.04585 0.04866 0.05135 0.05720 Eigenvalues --- 0.05974 0.06585 0.10953 0.13445 0.15907 Eigenvalues --- 0.16002 0.16061 0.16163 0.17370 0.18081 Eigenvalues --- 0.22836 0.23198 0.27780 0.30035 0.33592 Eigenvalues --- 0.34459 0.34518 0.34645 0.37437 0.42161 Eigenvalues --- 0.43910 0.43946 0.51300 0.56215 0.82333 Eigenvalues --- 1.002721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.821 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.88126 0.11874 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06429397 RMS(Int)= 0.00270110 Iteration 2 RMS(Cart)= 0.00305623 RMS(Int)= 0.00002866 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00002843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87769 -0.00094 -0.00306 0.00982 0.00675 2.88444 R2 2.87537 0.00165 -0.00083 0.00841 0.00759 2.88296 R3 2.78302 -0.00253 0.00154 -0.01239 -0.01085 2.77217 R4 2.09014 0.00012 0.00014 -0.00014 0.00001 2.09015 R5 2.54395 0.00742 -0.00498 0.02717 0.02219 2.56615 R6 2.29001 -0.00025 0.00201 -0.00794 -0.00593 2.28408 R7 2.70060 -0.00137 0.00016 -0.00355 -0.00339 2.69721 R8 2.07498 -0.00005 0.00003 -0.00021 -0.00018 2.07480 R9 2.07516 -0.00004 -0.00015 0.00052 0.00036 2.07553 R10 1.92530 -0.00008 -0.00010 0.00018 0.00008 1.92538 R11 1.92406 -0.00018 0.00016 -0.00100 -0.00085 1.92321 R12 1.84975 -0.00213 -0.00254 0.00786 0.00532 1.85507 R13 1.82902 0.00030 0.00005 0.00025 0.00030 1.82932 A1 1.93389 -0.00110 0.00086 -0.01136 -0.01051 1.92338 A2 1.89631 0.00060 0.00076 -0.00212 -0.00135 1.89496 A3 1.87235 -0.00032 0.00069 -0.00861 -0.00789 1.86445 A4 1.90817 0.00009 -0.00050 0.00268 0.00213 1.91031 A5 1.87604 0.00077 0.00049 0.00617 0.00659 1.88263 A6 1.97721 -0.00010 -0.00227 0.01259 0.01029 1.98750 A7 1.94150 0.00023 0.00259 -0.00959 -0.00707 1.93443 A8 2.20254 -0.00074 -0.00272 0.00779 0.00500 2.20754 A9 2.13914 0.00052 0.00012 0.00182 0.00188 2.14102 A10 1.84687 0.00211 0.00038 0.00743 0.00777 1.85464 A11 1.92348 -0.00103 -0.00075 -0.00684 -0.00758 1.91589 A12 1.89799 0.00020 0.00111 0.00340 0.00446 1.90245 A13 1.95706 -0.00140 -0.00144 -0.00917 -0.01060 1.94647 A14 1.94435 -0.00004 0.00066 0.00679 0.00739 1.95173 A15 1.89325 0.00021 0.00009 -0.00128 -0.00117 1.89207 A16 1.86536 0.00081 0.00041 0.00548 0.00586 1.87122 A17 1.91027 -0.00032 -0.00119 0.00502 0.00381 1.91408 A18 1.87224 0.00029 -0.00021 0.00776 0.00750 1.87974 A19 1.84107 0.00256 0.00512 -0.00556 -0.00045 1.84062 A20 1.89037 -0.00098 -0.00159 0.00059 -0.00100 1.88937 D1 3.10363 -0.00002 0.00454 -0.01913 -0.01460 3.08903 D2 -0.03680 -0.00057 0.00320 -0.03953 -0.03635 -0.07315 D3 1.00696 0.00016 0.00414 -0.01415 -0.01002 0.99695 D4 -2.13346 -0.00039 0.00280 -0.03455 -0.03177 -2.16523 D5 -1.13656 0.00012 0.00602 -0.02294 -0.01689 -1.15345 D6 2.00620 -0.00044 0.00468 -0.04334 -0.03865 1.96755 D7 -3.12478 -0.00136 -0.01747 -0.11213 -0.12963 3.02877 D8 1.03897 -0.00038 -0.01555 -0.10179 -0.11735 0.92162 D9 -1.03421 -0.00014 -0.01589 -0.09826 -0.11414 -1.14835 D10 -1.03521 -0.00125 -0.01631 -0.12009 -0.13643 -1.17164 D11 3.12855 -0.00026 -0.01440 -0.10975 -0.12416 3.00439 D12 1.05537 -0.00003 -0.01473 -0.10622 -0.12095 0.93442 D13 1.11767 -0.00083 -0.01907 -0.09920 -0.11827 0.99940 D14 -1.00176 0.00016 -0.01716 -0.08886 -0.10599 -1.10775 D15 -3.07494 0.00039 -0.01749 -0.08533 -0.10278 3.10547 D16 3.07200 -0.00072 0.00545 -0.04395 -0.03852 3.03349 D17 -1.18903 -0.00010 0.00482 -0.02932 -0.02449 -1.21352 D18 0.95944 0.00020 0.00424 -0.03041 -0.02617 0.93327 D19 2.98159 0.00082 0.00362 -0.01579 -0.01214 2.96945 D20 -1.13228 -0.00078 0.00541 -0.04832 -0.04293 -1.17521 D21 0.88987 -0.00016 0.00478 -0.03369 -0.02890 0.86097 D22 -3.11129 -0.00020 -0.00152 -0.00496 -0.00645 -3.11774 D23 0.02918 0.00033 -0.00022 0.01458 0.01433 0.04351 D24 3.04275 0.00049 0.00498 -0.02338 -0.01836 3.02439 D25 -1.14282 -0.00022 0.00351 -0.03217 -0.02866 -1.17147 D26 0.98286 -0.00098 0.00307 -0.03547 -0.03244 0.95042 Item Value Threshold Converged? Maximum Force 0.007416 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.216476 0.001800 NO RMS Displacement 0.064256 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526381 0.000000 3 C 1.525596 2.503111 0.000000 4 N 1.466969 2.430688 2.443371 0.000000 5 O 2.376615 1.357948 3.704337 2.786020 0.000000 6 O 2.446359 1.208686 2.811095 3.427584 2.253218 7 O 2.363101 3.720796 1.427300 2.853815 4.737949 8 H 1.106057 2.128510 2.141542 2.165365 2.658763 9 H 2.160135 2.684472 1.097937 3.391632 3.969970 10 H 2.150565 2.778534 1.098322 2.628624 4.000901 11 H 2.018590 3.305148 2.555886 1.018869 3.743135 12 H 2.047624 2.704115 3.327961 1.017721 2.540859 13 H 3.210214 1.875730 4.375242 3.663081 0.981661 14 H 3.212513 4.441754 1.959534 3.675263 5.561340 6 7 8 9 10 6 O 0.000000 7 O 4.204546 0.000000 8 H 3.072578 2.560108 0.000000 9 H 2.640870 2.095845 2.491052 0.000000 10 H 2.856410 2.099799 3.051458 1.781394 0.000000 11 H 4.245815 2.422281 2.474439 3.596163 2.805464 12 H 3.842900 3.691725 2.402688 4.173538 3.605125 13 H 2.273616 5.537017 3.531904 4.495633 4.556874 14 H 4.732996 0.968033 3.477461 2.389413 2.317227 11 12 13 14 11 H 0.000000 12 H 1.644507 0.000000 13 H 4.650498 3.448448 0.000000 14 H 3.206288 4.574318 6.301274 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209006 0.294206 0.283515 2 6 0 1.176393 -0.301308 0.047142 3 6 0 -1.288151 -0.710975 -0.106999 4 7 0 -0.345208 1.501370 -0.538800 5 8 0 2.146607 0.606293 0.328152 6 8 0 1.422010 -1.427169 -0.317591 7 8 0 -2.532898 -0.134460 0.287233 8 1 0 -0.296188 0.480631 1.370257 9 1 0 -1.107480 -1.666602 0.402511 10 1 0 -1.242351 -0.881790 -1.190989 11 1 0 -1.307798 1.822222 -0.446230 12 1 0 0.261283 2.233490 -0.175583 13 1 0 2.994409 0.152959 0.129714 14 1 0 -3.246585 -0.699342 -0.042383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8272446 1.7718915 1.3931284 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8088414243 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.940722709 A.U. after 13 cycles Convg = 0.3790D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004855990 RMS 0.000914039 Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.05D-01 RLast= 3.77D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00428 0.00730 0.01166 0.01384 0.02068 Eigenvalues --- 0.03996 0.04540 0.05064 0.05200 0.05939 Eigenvalues --- 0.06270 0.06594 0.10989 0.13477 0.15796 Eigenvalues --- 0.16001 0.16058 0.16687 0.17485 0.18049 Eigenvalues --- 0.22789 0.23013 0.27916 0.30100 0.34053 Eigenvalues --- 0.34471 0.34519 0.34787 0.37353 0.42020 Eigenvalues --- 0.43895 0.43947 0.51300 0.56344 0.80681 Eigenvalues --- 1.005301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.72457 0.31479 -0.11739 0.08877 -0.01074 Cosine: 0.952 > 0.670 Length: 1.107 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02755504 RMS(Int)= 0.00039547 Iteration 2 RMS(Cart)= 0.00053620 RMS(Int)= 0.00002727 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002727 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88444 -0.00170 -0.00358 -0.00182 -0.00539 2.87905 R2 2.88296 -0.00155 -0.00106 -0.00350 -0.00455 2.87841 R3 2.77217 0.00025 0.00291 -0.00180 0.00112 2.77329 R4 2.09015 -0.00015 -0.00034 0.00037 0.00003 2.09018 R5 2.56615 -0.00078 -0.00736 0.00365 -0.00371 2.56244 R6 2.28408 0.00251 0.00317 -0.00008 0.00310 2.28718 R7 2.69721 -0.00022 0.00088 -0.00142 -0.00055 2.69666 R8 2.07480 -0.00004 -0.00010 0.00010 0.00000 2.07480 R9 2.07553 -0.00005 -0.00019 -0.00002 -0.00020 2.07532 R10 1.92538 0.00013 0.00017 -0.00015 0.00002 1.92540 R11 1.92321 -0.00009 0.00037 -0.00048 -0.00011 1.92311 R12 1.85507 -0.00486 -0.00248 -0.00417 -0.00665 1.84842 R13 1.82932 0.00025 0.00016 0.00018 0.00035 1.82966 A1 1.92338 0.00022 0.00505 -0.00301 0.00209 1.92547 A2 1.89496 0.00084 0.00120 0.00587 0.00711 1.90206 A3 1.86445 -0.00008 0.00279 -0.00231 0.00049 1.86494 A4 1.91031 -0.00044 -0.00016 -0.00116 -0.00122 1.90909 A5 1.88263 -0.00012 -0.00204 -0.00086 -0.00277 1.87986 A6 1.98750 -0.00040 -0.00679 0.00123 -0.00556 1.98193 A7 1.93443 0.00061 0.00337 -0.00027 0.00311 1.93754 A8 2.20754 -0.00018 -0.00441 0.00211 -0.00230 2.20524 A9 2.14102 -0.00042 0.00110 -0.00177 -0.00067 2.14035 A10 1.85464 -0.00049 -0.00003 -0.00144 -0.00145 1.85319 A11 1.91589 0.00005 0.00250 -0.00320 -0.00070 1.91519 A12 1.90245 -0.00028 -0.00100 -0.00148 -0.00247 1.89998 A13 1.94647 0.00077 0.00192 0.00289 0.00481 1.95127 A14 1.95173 -0.00017 -0.00345 0.00199 -0.00144 1.95029 A15 1.89207 0.00009 0.00005 0.00097 0.00102 1.89309 A16 1.87122 0.00049 -0.00105 0.00390 0.00285 1.87408 A17 1.91408 0.00055 -0.00095 0.00212 0.00117 1.91525 A18 1.87974 -0.00060 -0.00296 0.00048 -0.00247 1.87726 A19 1.84062 0.00204 0.00688 0.00515 0.01203 1.85265 A20 1.88937 -0.00093 -0.00152 -0.00386 -0.00538 1.88399 D1 3.08903 -0.00029 0.00514 -0.01409 -0.00896 3.08007 D2 -0.07315 0.00013 0.01202 -0.01087 0.00116 -0.07199 D3 0.99695 -0.00040 0.00133 -0.01450 -0.01315 0.98379 D4 -2.16523 0.00002 0.00821 -0.01128 -0.00303 -2.16826 D5 -1.15345 -0.00036 0.00717 -0.01801 -0.01088 -1.16433 D6 1.96755 0.00006 0.01405 -0.01478 -0.00076 1.96680 D7 3.02877 0.00041 0.04918 -0.00203 0.04717 3.07594 D8 0.92162 -0.00026 0.04552 -0.00287 0.04266 0.96428 D9 -1.14835 -0.00023 0.04459 -0.00129 0.04330 -1.10505 D10 -1.17164 0.00130 0.05381 0.00263 0.05643 -1.11521 D11 3.00439 0.00064 0.05015 0.00179 0.05192 3.05632 D12 0.93442 0.00067 0.04922 0.00337 0.05257 0.98699 D13 0.99940 0.00046 0.04417 0.00286 0.04704 1.04644 D14 -1.10775 -0.00021 0.04051 0.00201 0.04252 -1.06522 D15 3.10547 -0.00018 0.03958 0.00359 0.04317 -3.13455 D16 3.03349 0.00030 0.01556 -0.00156 0.01401 3.04750 D17 -1.21352 0.00015 0.01099 0.00229 0.01328 -1.20024 D18 0.93327 -0.00022 0.00867 -0.00077 0.00787 0.94114 D19 2.96945 -0.00037 0.00410 0.00308 0.00714 2.97659 D20 -1.17521 0.00052 0.01563 0.00035 0.01601 -1.15920 D21 0.86097 0.00037 0.01106 0.00420 0.01529 0.87625 D22 -3.11774 0.00015 0.00190 0.00168 0.00356 -3.11418 D23 0.04351 -0.00025 -0.00467 -0.00145 -0.00609 0.03742 D24 3.02439 -0.00049 0.00552 -0.01573 -0.01022 3.01417 D25 -1.17147 -0.00030 0.00960 -0.01887 -0.00928 -1.18075 D26 0.95042 0.00024 0.00859 -0.01415 -0.00555 0.94487 Item Value Threshold Converged? Maximum Force 0.004856 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.096937 0.001800 NO RMS Displacement 0.027558 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523526 0.000000 3 C 1.523187 2.500614 0.000000 4 N 1.467560 2.435008 2.440811 0.000000 5 O 2.375158 1.355985 3.700947 2.787070 0.000000 6 O 2.443761 1.210325 2.808086 3.433216 2.252471 7 O 2.359626 3.718761 1.427010 2.814794 4.733992 8 H 1.106074 2.126416 2.137377 2.162081 2.663493 9 H 2.157511 2.701266 1.097939 3.391820 3.981995 10 H 2.146558 2.753685 1.098214 2.646685 3.978351 11 H 2.021131 3.309300 2.559481 1.018878 3.742595 12 H 2.048907 2.704553 3.326347 1.017663 2.539079 13 H 3.210089 1.879701 4.376122 3.664551 0.978144 14 H 3.206703 4.435500 1.955802 3.639229 5.553308 6 7 8 9 10 6 O 0.000000 7 O 4.205403 0.000000 8 H 3.070610 2.576379 0.000000 9 H 2.669897 2.098932 2.469373 0.000000 10 H 2.816318 2.098466 3.047107 1.781963 0.000000 11 H 4.252958 2.378529 2.466979 3.590694 2.846552 12 H 3.844652 3.664643 2.404058 4.172092 3.617534 13 H 2.282409 5.536515 3.535780 4.519525 4.532822 14 H 4.727876 0.968217 3.489850 2.392381 2.309577 11 12 13 14 11 H 0.000000 12 H 1.642981 0.000000 13 H 4.650627 3.443352 0.000000 14 H 3.171257 4.548263 6.296794 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206921 0.286835 0.292434 2 6 0 1.179329 -0.296643 0.049541 3 6 0 -1.280538 -0.725810 -0.084388 4 7 0 -0.366959 1.493935 -0.526730 5 8 0 2.144702 0.620039 0.307310 6 8 0 1.429763 -1.423807 -0.313321 7 8 0 -2.529672 -0.127335 0.258906 8 1 0 -0.289365 0.475915 1.379105 9 1 0 -1.113828 -1.663456 0.461961 10 1 0 -1.210893 -0.933190 -1.160594 11 1 0 -1.328650 1.811669 -0.415785 12 1 0 0.241992 2.230204 -0.176409 13 1 0 2.996031 0.182661 0.105558 14 1 0 -3.236133 -0.698813 -0.075413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8603571 1.7765943 1.3934515 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.0927665790 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.940892620 A.U. after 11 cycles Convg = 0.7793D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002009390 RMS 0.000325427 Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.50D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00405 0.00721 0.00938 0.01383 0.02182 Eigenvalues --- 0.03994 0.04521 0.04996 0.05131 0.05949 Eigenvalues --- 0.06137 0.06607 0.11190 0.13472 0.15920 Eigenvalues --- 0.15978 0.16013 0.16897 0.17348 0.18105 Eigenvalues --- 0.22903 0.23357 0.28747 0.30225 0.34036 Eigenvalues --- 0.34477 0.34521 0.34744 0.36553 0.41977 Eigenvalues --- 0.43892 0.43983 0.51296 0.57301 0.72292 Eigenvalues --- 1.004751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20030 -0.10738 -0.03528 -0.09508 0.03272 DIIS coeff's: 0.00473 Cosine: 0.923 > 0.620 Length: 1.099 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01143158 RMS(Int)= 0.00007668 Iteration 2 RMS(Cart)= 0.00008143 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87905 -0.00087 -0.00088 -0.00232 -0.00320 2.87584 R2 2.87841 0.00035 0.00102 -0.00015 0.00087 2.87927 R3 2.77329 -0.00051 -0.00150 -0.00127 -0.00277 2.77052 R4 2.09018 0.00016 -0.00038 0.00110 0.00072 2.09090 R5 2.56244 -0.00006 0.00105 0.00088 0.00193 2.56437 R6 2.28718 0.00034 -0.00004 0.00050 0.00046 2.28764 R7 2.69666 0.00005 -0.00061 0.00023 -0.00038 2.69628 R8 2.07480 0.00001 -0.00017 0.00023 0.00006 2.07487 R9 2.07532 -0.00002 -0.00006 0.00000 -0.00006 2.07527 R10 1.92540 -0.00014 0.00019 -0.00061 -0.00042 1.92498 R11 1.92311 -0.00005 -0.00005 -0.00027 -0.00032 1.92279 R12 1.84842 -0.00201 -0.00171 -0.00253 -0.00424 1.84419 R13 1.82966 0.00010 0.00038 -0.00007 0.00031 1.82998 A1 1.92547 0.00009 0.00050 -0.00022 0.00030 1.92577 A2 1.90206 0.00015 0.00137 0.00268 0.00408 1.90614 A3 1.86494 -0.00007 -0.00060 -0.00126 -0.00185 1.86310 A4 1.90909 -0.00007 0.00029 -0.00028 0.00005 1.90913 A5 1.87986 -0.00002 -0.00021 -0.00113 -0.00129 1.87856 A6 1.98193 -0.00007 -0.00151 0.00014 -0.00137 1.98057 A7 1.93754 0.00018 0.00080 -0.00063 0.00015 1.93769 A8 2.20524 -0.00027 -0.00037 -0.00082 -0.00121 2.20404 A9 2.14035 0.00008 -0.00042 0.00134 0.00090 2.14125 A10 1.85319 0.00034 0.00205 -0.00022 0.00183 1.85502 A11 1.91519 0.00005 -0.00037 0.00034 -0.00004 1.91515 A12 1.89998 -0.00002 -0.00025 -0.00011 -0.00037 1.89961 A13 1.95127 -0.00015 -0.00047 0.00039 -0.00006 1.95121 A14 1.95029 -0.00021 -0.00092 -0.00034 -0.00122 1.94908 A15 1.89309 0.00000 -0.00007 -0.00007 -0.00011 1.89298 A16 1.87408 -0.00027 0.00125 -0.00186 -0.00062 1.87346 A17 1.91525 0.00015 0.00089 0.00124 0.00213 1.91738 A18 1.87726 0.00006 -0.00015 0.00109 0.00093 1.87820 A19 1.85265 0.00010 0.00490 -0.00238 0.00252 1.85517 A20 1.88399 0.00013 -0.00170 0.00138 -0.00031 1.88367 D1 3.08007 -0.00003 -0.00407 -0.00673 -0.01081 3.06926 D2 -0.07199 -0.00020 -0.00321 -0.01879 -0.02199 -0.09398 D3 0.98379 -0.00009 -0.00570 -0.00793 -0.01362 0.97017 D4 -2.16826 -0.00026 -0.00483 -0.01999 -0.02480 -2.19307 D5 -1.16433 -0.00004 -0.00431 -0.00891 -0.01323 -1.17757 D6 1.96680 -0.00022 -0.00344 -0.02097 -0.02442 1.94238 D7 3.07594 -0.00001 0.00958 -0.00006 0.00952 3.08546 D8 0.96428 -0.00006 0.00912 -0.00059 0.00853 0.97281 D9 -1.10505 -0.00008 0.00957 -0.00064 0.00892 -1.09613 D10 -1.11521 0.00018 0.01184 0.00294 0.01477 -1.10044 D11 3.05632 0.00013 0.01138 0.00240 0.01378 3.07010 D12 0.98699 0.00011 0.01183 0.00235 0.01417 1.00115 D13 1.04644 0.00003 0.01008 0.00221 0.01230 1.05874 D14 -1.06522 -0.00001 0.00962 0.00168 0.01131 -1.05391 D15 -3.13455 -0.00003 0.01007 0.00163 0.01170 -3.12286 D16 3.04750 0.00011 0.00005 0.00721 0.00726 3.05476 D17 -1.20024 0.00011 0.00102 0.00812 0.00916 -1.19108 D18 0.94114 -0.00005 -0.00162 0.00600 0.00436 0.94549 D19 2.97659 -0.00004 -0.00065 0.00691 0.00625 2.98284 D20 -1.15920 0.00008 -0.00069 0.00755 0.00687 -1.15232 D21 0.87625 0.00008 0.00028 0.00847 0.00877 0.88502 D22 -3.11418 -0.00013 0.00066 -0.00724 -0.00659 -3.12077 D23 0.03742 0.00004 -0.00018 0.00431 0.00414 0.04155 D24 3.01417 -0.00020 -0.00511 -0.01570 -0.02081 2.99336 D25 -1.18075 -0.00001 -0.00459 -0.01520 -0.01975 -1.20050 D26 0.94487 -0.00027 -0.00553 -0.01525 -0.02081 0.92406 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.048067 0.001800 NO RMS Displacement 0.011432 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521830 0.000000 3 C 1.523646 2.499861 0.000000 4 N 1.466097 2.435968 2.440047 0.000000 5 O 2.374663 1.357005 3.701053 2.782904 0.000000 6 O 2.441682 1.210567 2.806754 3.441803 2.254140 7 O 2.361456 3.718868 1.426807 2.807379 4.735314 8 H 1.106456 2.123823 2.137085 2.160147 2.667504 9 H 2.157908 2.704803 1.097972 3.391313 3.988020 10 H 2.146663 2.748720 1.098183 2.652389 3.972208 11 H 2.019255 3.309101 2.559846 1.018658 3.737750 12 H 2.048946 2.703588 3.326932 1.017495 2.532306 13 H 3.208446 1.880674 4.376042 3.663223 0.975901 14 H 3.207020 4.434089 1.955531 3.626112 5.552097 6 7 8 9 10 6 O 0.000000 7 O 4.204191 0.000000 8 H 3.060081 2.583627 0.000000 9 H 2.668841 2.098738 2.464462 0.000000 10 H 2.815113 2.097420 3.046811 1.781891 0.000000 11 H 4.259779 2.369889 2.461679 3.587909 2.858663 12 H 3.849439 3.662830 2.406160 4.172454 3.621374 13 H 2.286363 5.536924 3.534707 4.525418 4.527414 14 H 4.726442 0.968382 3.499228 2.399207 2.301316 11 12 13 14 11 H 0.000000 12 H 1.643228 0.000000 13 H 4.647987 3.438089 0.000000 14 H 3.158103 4.540813 6.295187 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204909 0.284746 0.294012 2 6 0 1.179708 -0.296072 0.046113 3 6 0 -1.279218 -0.727447 -0.083909 4 7 0 -0.371771 1.496265 -0.514579 5 8 0 2.145218 0.625221 0.292020 6 8 0 1.429890 -1.428522 -0.300931 7 8 0 -2.529659 -0.127835 0.251710 8 1 0 -0.284052 0.466883 1.382501 9 1 0 -1.115716 -1.664009 0.465327 10 1 0 -1.205846 -0.937627 -1.159291 11 1 0 -1.332065 1.813242 -0.391999 12 1 0 0.241423 2.230440 -0.167772 13 1 0 2.995912 0.189728 0.094412 14 1 0 -3.234332 -0.690796 -0.100815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8641366 1.7795513 1.3916713 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1463006444 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.940925489 A.U. after 11 cycles Convg = 0.4033D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000903407 RMS 0.000169842 Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 7.18D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00365 0.00503 0.00742 0.01387 0.02659 Eigenvalues --- 0.03985 0.04512 0.04853 0.05156 0.05972 Eigenvalues --- 0.06239 0.06617 0.11256 0.13491 0.15956 Eigenvalues --- 0.16005 0.16210 0.16844 0.17638 0.18498 Eigenvalues --- 0.23240 0.23350 0.29002 0.30991 0.34217 Eigenvalues --- 0.34437 0.34531 0.34773 0.36825 0.42200 Eigenvalues --- 0.43909 0.43973 0.51374 0.58542 0.79114 Eigenvalues --- 1.019141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.08132 0.27209 -0.21248 -0.11620 -0.01682 DIIS coeff's: -0.01782 0.00991 Cosine: 0.942 > 0.560 Length: 0.845 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01227669 RMS(Int)= 0.00012917 Iteration 2 RMS(Cart)= 0.00014693 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87584 -0.00016 -0.00084 -0.00137 -0.00221 2.87364 R2 2.87927 0.00026 0.00004 0.00119 0.00123 2.88050 R3 2.77052 0.00015 -0.00188 -0.00023 -0.00211 2.76841 R4 2.09090 0.00016 -0.00009 0.00097 0.00089 2.09179 R5 2.56437 -0.00090 0.00215 0.00002 0.00217 2.56654 R6 2.28764 -0.00015 -0.00052 0.00044 -0.00008 2.28756 R7 2.69628 0.00013 -0.00083 0.00057 -0.00027 2.69601 R8 2.07487 -0.00003 -0.00008 0.00001 -0.00007 2.07479 R9 2.07527 0.00000 -0.00004 0.00004 0.00000 2.07527 R10 1.92498 -0.00004 0.00004 -0.00034 -0.00031 1.92468 R11 1.92279 0.00002 -0.00020 -0.00007 -0.00027 1.92251 R12 1.84419 -0.00004 -0.00231 -0.00059 -0.00290 1.84129 R13 1.82998 -0.00012 0.00031 -0.00029 0.00003 1.83000 A1 1.92577 0.00009 -0.00087 0.00125 0.00036 1.92614 A2 1.90614 0.00008 0.00232 0.00220 0.00453 1.91067 A3 1.86310 -0.00014 -0.00135 -0.00218 -0.00353 1.85957 A4 1.90913 -0.00010 -0.00008 0.00014 0.00005 1.90919 A5 1.87856 0.00001 -0.00025 -0.00118 -0.00145 1.87711 A6 1.98057 0.00006 0.00015 -0.00026 -0.00011 1.98046 A7 1.93769 0.00028 0.00024 0.00036 0.00059 1.93828 A8 2.20404 0.00003 0.00093 -0.00115 -0.00023 2.20380 A9 2.14125 -0.00030 -0.00116 0.00092 -0.00025 2.14100 A10 1.85502 -0.00002 0.00107 -0.00009 0.00098 1.85600 A11 1.91515 0.00007 -0.00115 0.00112 -0.00004 1.91511 A12 1.89961 0.00007 -0.00049 0.00062 0.00012 1.89973 A13 1.95121 -0.00011 0.00026 -0.00098 -0.00070 1.95051 A14 1.94908 0.00002 0.00004 -0.00041 -0.00035 1.94873 A15 1.89298 -0.00003 0.00019 -0.00018 0.00003 1.89301 A16 1.87346 -0.00002 0.00163 -0.00119 0.00043 1.87389 A17 1.91738 -0.00012 0.00128 0.00026 0.00153 1.91891 A18 1.87820 0.00009 0.00041 0.00101 0.00140 1.87960 A19 1.85517 -0.00026 0.00333 -0.00248 0.00085 1.85602 A20 1.88367 0.00015 -0.00166 0.00174 0.00008 1.88375 D1 3.06926 -0.00025 -0.00730 -0.01821 -0.02550 3.04376 D2 -0.09398 -0.00001 -0.00746 -0.01177 -0.01924 -0.11322 D3 0.97017 -0.00024 -0.00811 -0.02055 -0.02867 0.94150 D4 -2.19307 0.00000 -0.00828 -0.01412 -0.02240 -2.21547 D5 -1.17757 -0.00027 -0.00884 -0.02019 -0.02902 -1.20659 D6 1.94238 -0.00003 -0.00901 -0.01376 -0.02276 1.91962 D7 3.08546 -0.00015 0.00204 -0.00600 -0.00396 3.08150 D8 0.97281 -0.00005 0.00172 -0.00540 -0.00367 0.96914 D9 -1.09613 -0.00011 0.00245 -0.00620 -0.00375 -1.09989 D10 -1.10044 -0.00006 0.00431 -0.00241 0.00190 -1.09854 D11 3.07010 0.00004 0.00399 -0.00181 0.00218 3.07228 D12 1.00115 -0.00001 0.00472 -0.00261 0.00210 1.00325 D13 1.05874 -0.00004 0.00427 -0.00339 0.00088 1.05962 D14 -1.05391 0.00006 0.00395 -0.00279 0.00116 -1.05275 D15 -3.12286 0.00001 0.00468 -0.00360 0.00108 -3.12177 D16 3.05476 0.00007 -0.00150 0.00864 0.00713 3.06190 D17 -1.19108 0.00010 0.00055 0.00931 0.00986 -1.18122 D18 0.94549 -0.00003 -0.00180 0.00565 0.00385 0.94934 D19 2.98284 -0.00000 0.00025 0.00632 0.00658 2.98941 D20 -1.15232 -0.00001 -0.00149 0.00723 0.00573 -1.14660 D21 0.88502 0.00002 0.00055 0.00790 0.00845 0.89347 D22 -3.12077 0.00006 0.00016 0.00077 0.00094 -3.11983 D23 0.04155 -0.00018 0.00031 -0.00536 -0.00506 0.03649 D24 2.99336 -0.00009 -0.00910 -0.01557 -0.02466 2.96870 D25 -1.20050 -0.00007 -0.00971 -0.01481 -0.02450 -1.22499 D26 0.92406 -0.00017 -0.00915 -0.01603 -0.02521 0.89885 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.053765 0.001800 NO RMS Displacement 0.012273 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520662 0.000000 3 C 1.524295 2.499751 0.000000 4 N 1.464978 2.438009 2.439722 0.000000 5 O 2.375073 1.358153 3.701369 2.772782 0.000000 6 O 2.440436 1.210527 2.807125 3.450626 2.254974 7 O 2.362737 3.718743 1.426667 2.807221 4.736800 8 H 1.106925 2.120470 2.136904 2.159452 2.678512 9 H 2.158419 2.703380 1.097932 3.390799 3.993903 10 H 2.147319 2.750843 1.098185 2.653429 3.966252 11 H 2.018462 3.310370 2.561327 1.018496 3.729120 12 H 2.048900 2.702986 3.327706 1.017351 2.519415 13 H 3.207457 1.881135 4.375328 3.656232 0.974368 14 H 3.206544 4.433215 1.955468 3.616606 5.550404 6 7 8 9 10 6 O 0.000000 7 O 4.203492 0.000000 8 H 3.049445 2.584510 0.000000 9 H 2.661234 2.098098 2.463500 0.000000 10 H 2.825417 2.097056 3.046970 1.781878 0.000000 11 H 4.267503 2.371244 2.459036 3.588399 2.862961 12 H 3.853625 3.666031 2.409155 4.173002 3.621519 13 H 2.287576 5.536944 3.540356 4.528950 4.522357 14 H 4.727458 0.968395 3.503797 2.407538 2.292794 11 12 13 14 11 H 0.000000 12 H 1.643822 0.000000 13 H 4.641402 3.427820 0.000000 14 H 3.149412 4.535494 6.292695 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204285 0.282348 0.295801 2 6 0 1.179289 -0.298509 0.049342 3 6 0 -1.279564 -0.726267 -0.091424 4 7 0 -0.371256 1.500885 -0.500094 5 8 0 2.145120 0.629823 0.272837 6 8 0 1.429803 -1.434566 -0.285310 7 8 0 -2.530305 -0.129821 0.248102 8 1 0 -0.284545 0.453652 1.386442 9 1 0 -1.117162 -1.667421 0.450157 10 1 0 -1.205728 -0.927618 -1.168464 11 1 0 -1.330075 1.819246 -0.371079 12 1 0 0.246293 2.230381 -0.151568 13 1 0 2.994486 0.194411 0.076912 14 1 0 -3.234068 -0.677760 -0.129083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8633832 1.7826909 1.3895288 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1662382884 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.940944484 A.U. after 11 cycles Convg = 0.4777D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001744407 RMS 0.000318910 Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 7.75D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00233 0.00449 0.00742 0.01390 0.03588 Eigenvalues --- 0.03977 0.04534 0.04982 0.05274 0.05964 Eigenvalues --- 0.06215 0.06602 0.11265 0.13496 0.15958 Eigenvalues --- 0.16027 0.16252 0.16850 0.18084 0.18722 Eigenvalues --- 0.23169 0.23382 0.29365 0.30911 0.34202 Eigenvalues --- 0.34393 0.34532 0.34738 0.38160 0.42332 Eigenvalues --- 0.43921 0.43994 0.51376 0.57985 0.94841 Eigenvalues --- 1.047931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.14359 0.22425 -0.45764 0.05581 -0.00209 DIIS coeff's: 0.06368 -0.03215 0.00456 Cosine: 0.946 > 0.490 Length: 1.087 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00898668 RMS(Int)= 0.00008525 Iteration 2 RMS(Cart)= 0.00008515 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87364 0.00037 -0.00125 0.00069 -0.00056 2.87308 R2 2.88050 -0.00001 0.00016 0.00020 0.00036 2.88086 R3 2.76841 0.00040 -0.00075 0.00060 -0.00015 2.76826 R4 2.09179 0.00013 0.00052 0.00027 0.00080 2.09258 R5 2.56654 -0.00174 0.00001 -0.00054 -0.00053 2.56601 R6 2.28756 -0.00016 -0.00010 0.00012 0.00001 2.28758 R7 2.69601 0.00022 0.00003 0.00026 0.00029 2.69630 R8 2.07479 -0.00005 0.00007 -0.00027 -0.00021 2.07459 R9 2.07527 0.00000 -0.00002 0.00002 -0.00000 2.07527 R10 1.92468 0.00001 -0.00028 0.00019 -0.00009 1.92459 R11 1.92251 0.00004 -0.00013 0.00005 -0.00008 1.92243 R12 1.84129 0.00132 -0.00177 0.00141 -0.00036 1.84093 R13 1.83000 -0.00018 0.00001 -0.00027 -0.00026 1.82974 A1 1.92614 0.00006 -0.00025 0.00089 0.00063 1.92676 A2 1.91067 -0.00008 0.00140 0.00126 0.00265 1.91332 A3 1.85957 0.00001 -0.00105 -0.00065 -0.00171 1.85786 A4 1.90919 -0.00001 -0.00019 0.00003 -0.00018 1.90900 A5 1.87711 -0.00007 -0.00049 -0.00137 -0.00188 1.87523 A6 1.98046 0.00009 0.00059 -0.00018 0.00042 1.98088 A7 1.93828 0.00031 0.00016 0.00145 0.00160 1.93988 A8 2.20380 0.00007 0.00014 -0.00026 -0.00013 2.20367 A9 2.14100 -0.00038 -0.00035 -0.00123 -0.00159 2.13941 A10 1.85600 -0.00022 0.00006 -0.00062 -0.00056 1.85544 A11 1.91511 0.00009 0.00002 0.00039 0.00041 1.91552 A12 1.89973 0.00006 0.00009 0.00006 0.00015 1.89988 A13 1.95051 -0.00001 -0.00014 -0.00029 -0.00043 1.95008 A14 1.94873 0.00011 -0.00003 0.00019 0.00016 1.94889 A15 1.89301 -0.00003 0.00002 0.00026 0.00029 1.89329 A16 1.87389 -0.00006 -0.00074 0.00082 0.00008 1.87398 A17 1.91891 -0.00018 0.00050 -0.00047 0.00003 1.91895 A18 1.87960 0.00010 0.00079 0.00007 0.00087 1.88047 A19 1.85602 -0.00042 -0.00137 0.00055 -0.00082 1.85520 A20 1.88375 0.00012 0.00074 -0.00052 0.00022 1.88397 D1 3.04376 0.00004 -0.00588 -0.00953 -0.01541 3.02835 D2 -0.11322 -0.00019 -0.00983 -0.01278 -0.02262 -0.13583 D3 0.94150 0.00006 -0.00633 -0.01093 -0.01727 0.92423 D4 -2.21547 -0.00017 -0.01028 -0.01419 -0.02448 -2.23995 D5 -1.20659 -0.00001 -0.00724 -0.01105 -0.01827 -1.22486 D6 1.91962 -0.00024 -0.01118 -0.01431 -0.02548 1.89414 D7 3.08150 -0.00005 -0.00492 -0.00248 -0.00740 3.07410 D8 0.96914 0.00004 -0.00479 -0.00198 -0.00678 0.96236 D9 -1.09989 -0.00002 -0.00488 -0.00257 -0.00745 -1.10734 D10 -1.09854 -0.00012 -0.00350 -0.00035 -0.00385 -1.10239 D11 3.07228 -0.00003 -0.00338 0.00015 -0.00322 3.06905 D12 1.00325 -0.00009 -0.00346 -0.00044 -0.00390 0.99936 D13 1.05962 -0.00006 -0.00322 -0.00141 -0.00464 1.05498 D14 -1.05275 0.00003 -0.00310 -0.00091 -0.00401 -1.05676 D15 -3.12177 -0.00002 -0.00319 -0.00150 -0.00469 -3.12646 D16 3.06190 0.00003 0.00303 0.00486 0.00789 3.06978 D17 -1.18122 0.00002 0.00384 0.00516 0.00899 -1.17223 D18 0.94934 0.00001 0.00261 0.00296 0.00558 0.95492 D19 2.98941 -0.00000 0.00341 0.00326 0.00668 2.99609 D20 -1.14660 0.00004 0.00304 0.00479 0.00783 -1.13877 D21 0.89347 0.00003 0.00384 0.00509 0.00893 0.90240 D22 -3.11983 -0.00019 -0.00272 -0.00378 -0.00649 -3.12632 D23 0.03649 0.00003 0.00107 -0.00067 0.00039 0.03689 D24 2.96870 -0.00004 -0.00888 -0.00973 -0.01862 2.95008 D25 -1.22499 -0.00007 -0.00890 -0.00981 -0.01871 -1.24371 D26 0.89885 -0.00004 -0.00900 -0.00954 -0.01854 0.88031 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.047669 0.001800 NO RMS Displacement 0.008984 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520366 0.000000 3 C 1.524486 2.500209 0.000000 4 N 1.464898 2.439979 2.439658 0.000000 5 O 2.375895 1.357873 3.701485 2.768290 0.000000 6 O 2.440091 1.210533 2.809013 3.459983 2.253752 7 O 2.362520 3.718486 1.426818 2.808940 4.737281 8 H 1.107346 2.119219 2.135960 2.160001 2.686916 9 H 2.158804 2.701357 1.097824 3.390741 3.995918 10 H 2.147595 2.755195 1.098184 2.651710 3.964108 11 H 2.018417 3.311923 2.563709 1.018448 3.724824 12 H 2.048821 2.701247 3.328091 1.017307 2.511506 13 H 3.207413 1.880200 4.374522 3.656034 0.974176 14 H 3.204993 4.433037 1.955653 3.610124 5.548763 6 7 8 9 10 6 O 0.000000 7 O 4.203642 0.000000 8 H 3.039958 2.580433 0.000000 9 H 2.652259 2.097846 2.464059 0.000000 10 H 2.841357 2.097297 3.046569 1.781972 0.000000 11 H 4.276265 2.375546 2.456734 3.590769 2.864103 12 H 3.857117 3.669665 2.412493 4.173444 3.619169 13 H 2.284900 5.536421 3.543810 4.527154 4.522475 14 H 4.730691 0.968259 3.502779 2.414248 2.287286 11 12 13 14 11 H 0.000000 12 H 1.644269 0.000000 13 H 4.640579 3.424042 0.000000 14 H 3.144490 4.531748 6.290864 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204728 0.280422 0.295202 2 6 0 1.179308 -0.298290 0.048116 3 6 0 -1.279633 -0.725451 -0.100853 4 7 0 -0.372925 1.505838 -0.489650 5 8 0 2.144649 0.632717 0.260625 6 8 0 1.432101 -1.437981 -0.272183 7 8 0 -2.530099 -0.134383 0.249549 8 1 0 -0.286899 0.441126 1.387739 9 1 0 -1.114915 -1.672523 0.429373 10 1 0 -1.208725 -0.914054 -1.180395 11 1 0 -1.330297 1.825304 -0.353213 12 1 0 0.248736 2.230701 -0.138903 13 1 0 2.993630 0.194554 0.070197 14 1 0 -3.233946 -0.668887 -0.145964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8601378 1.7843403 1.3876781 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1531902983 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.940960677 A.U. after 10 cycles Convg = 0.9662D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001510622 RMS 0.000292243 Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 6.60D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00169 0.00442 0.00743 0.01412 0.03937 Eigenvalues --- 0.04128 0.04545 0.05001 0.05306 0.05947 Eigenvalues --- 0.06210 0.06652 0.11263 0.13500 0.15943 Eigenvalues --- 0.16034 0.16208 0.16876 0.18190 0.18459 Eigenvalues --- 0.22505 0.23472 0.29832 0.31031 0.34086 Eigenvalues --- 0.34451 0.34527 0.34809 0.38398 0.42193 Eigenvalues --- 0.43919 0.44015 0.51382 0.56196 0.92004 Eigenvalues --- 1.012881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.22946 -0.91939 -0.66610 0.13563 0.11054 DIIS coeff's: 0.10209 -0.00941 0.02532 -0.00815 Cosine: 0.944 > 0.410 Length: 1.283 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01225611 RMS(Int)= 0.00014243 Iteration 2 RMS(Cart)= 0.00014869 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87308 0.00039 -0.00023 0.00047 0.00024 2.87331 R2 2.88086 -0.00005 0.00053 -0.00059 -0.00006 2.88080 R3 2.76826 0.00026 0.00139 -0.00086 0.00053 2.76878 R4 2.09258 -0.00001 0.00104 -0.00056 0.00047 2.09306 R5 2.56601 -0.00151 -0.00249 -0.00093 -0.00342 2.56259 R6 2.28758 0.00005 0.00053 0.00001 0.00053 2.28811 R7 2.69630 0.00020 0.00097 -0.00006 0.00092 2.69721 R8 2.07459 -0.00004 -0.00026 -0.00011 -0.00037 2.07421 R9 2.07527 0.00001 0.00002 -0.00002 -0.00000 2.07527 R10 1.92459 0.00001 -0.00007 0.00001 -0.00006 1.92452 R11 1.92243 0.00005 0.00007 0.00004 0.00011 1.92254 R12 1.84093 0.00149 0.00118 0.00056 0.00174 1.84267 R13 1.82974 -0.00006 -0.00057 0.00037 -0.00020 1.82954 A1 1.92676 0.00003 0.00188 -0.00109 0.00080 1.92756 A2 1.91332 -0.00008 0.00212 0.00007 0.00218 1.91550 A3 1.85786 0.00000 -0.00153 -0.00028 -0.00180 1.85606 A4 1.90900 0.00002 -0.00015 0.00005 -0.00009 1.90892 A5 1.87523 -0.00003 -0.00240 0.00061 -0.00175 1.87348 A6 1.98088 0.00006 -0.00001 0.00059 0.00058 1.98146 A7 1.93988 0.00006 0.00227 -0.00021 0.00207 1.94195 A8 2.20367 -0.00008 -0.00100 -0.00037 -0.00137 2.20230 A9 2.13941 0.00002 -0.00134 0.00057 -0.00076 2.13864 A10 1.85544 -0.00013 -0.00147 0.00064 -0.00083 1.85460 A11 1.91552 0.00004 0.00146 -0.00100 0.00046 1.91598 A12 1.89988 0.00004 0.00056 -0.00007 0.00050 1.90038 A13 1.95008 0.00002 -0.00078 0.00027 -0.00053 1.94955 A14 1.94889 0.00005 0.00005 -0.00022 -0.00017 1.94871 A15 1.89329 -0.00001 0.00026 0.00035 0.00059 1.89388 A16 1.87398 -0.00008 -0.00064 -0.00060 -0.00123 1.87274 A17 1.91895 -0.00011 -0.00098 0.00002 -0.00096 1.91799 A18 1.88047 0.00005 0.00066 -0.00056 0.00011 1.88058 A19 1.85520 -0.00035 -0.00262 0.00046 -0.00215 1.85305 A20 1.88397 0.00009 0.00119 -0.00068 0.00052 1.88449 D1 3.02835 -0.00007 -0.01856 -0.00658 -0.02513 3.00322 D2 -0.13583 -0.00006 -0.02133 -0.00692 -0.02824 -0.16408 D3 0.92423 -0.00006 -0.02096 -0.00599 -0.02695 0.89729 D4 -2.23995 -0.00005 -0.02373 -0.00633 -0.03006 -2.27001 D5 -1.22486 -0.00008 -0.02123 -0.00657 -0.02781 -1.25267 D6 1.89414 -0.00008 -0.02400 -0.00691 -0.03092 1.86322 D7 3.07410 -0.00001 -0.00933 0.00076 -0.00856 3.06554 D8 0.96236 0.00003 -0.00831 0.00062 -0.00769 0.95467 D9 -1.10734 -0.00000 -0.00981 0.00083 -0.00898 -1.11632 D10 -1.10239 -0.00008 -0.00560 0.00019 -0.00541 -1.10779 D11 3.06905 -0.00003 -0.00458 0.00005 -0.00453 3.06452 D12 0.99936 -0.00007 -0.00608 0.00026 -0.00582 0.99354 D13 1.05498 -0.00001 -0.00719 0.00133 -0.00586 1.04913 D14 -1.05676 0.00003 -0.00617 0.00119 -0.00498 -1.06174 D15 -3.12646 -0.00001 -0.00767 0.00140 -0.00627 -3.13273 D16 3.06978 0.00004 0.01218 0.00084 0.01302 3.08281 D17 -1.17223 -0.00001 0.01211 -0.00016 0.01195 -1.16028 D18 0.95492 0.00004 0.00860 0.00212 0.01071 0.96563 D19 2.99609 -0.00000 0.00853 0.00112 0.00964 3.00573 D20 -1.13877 0.00003 0.01170 0.00092 0.01263 -1.12614 D21 0.90240 -0.00002 0.01164 -0.00008 0.01156 0.91396 D22 -3.12632 -0.00006 -0.00560 -0.00126 -0.00687 -3.13320 D23 0.03689 -0.00006 -0.00297 -0.00092 -0.00388 0.03300 D24 2.95008 0.00001 -0.01810 -0.00031 -0.01841 2.93167 D25 -1.24371 -0.00002 -0.01767 -0.00098 -0.01867 -1.26238 D26 0.88031 0.00001 -0.01793 -0.00050 -0.01840 0.86190 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.063454 0.001800 NO RMS Displacement 0.012243 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520492 0.000000 3 C 1.524456 2.500983 0.000000 4 N 1.465177 2.442184 2.439784 0.000000 5 O 2.376226 1.356065 3.699872 2.758972 0.000000 6 O 2.439614 1.210816 2.810930 3.470834 2.251914 7 O 2.362139 3.718631 1.427303 2.811579 4.736904 8 H 1.107597 2.118136 2.134794 2.160841 2.699522 9 H 2.158965 2.699208 1.097627 3.390810 3.998026 10 H 2.147935 2.760844 1.098183 2.649551 3.957914 11 H 2.017769 3.313345 2.567577 1.018415 3.715617 12 H 2.048457 2.697539 3.328415 1.017365 2.497212 13 H 3.207381 1.877843 4.372189 3.653279 0.975099 14 H 3.203301 4.433581 1.956351 3.604286 5.545578 6 7 8 9 10 6 O 0.000000 7 O 4.203468 0.000000 8 H 3.028331 2.575496 0.000000 9 H 2.641170 2.097750 2.464826 0.000000 10 H 2.860719 2.097599 3.046101 1.782192 0.000000 11 H 4.286437 2.381825 2.451987 3.594170 2.867213 12 H 3.859669 3.674878 2.416273 4.173552 3.615940 13 H 2.280629 5.535347 3.550651 4.524724 4.519424 14 H 4.734612 0.968153 3.500879 2.421361 2.282175 11 12 13 14 11 H 0.000000 12 H 1.644357 0.000000 13 H 4.636945 3.416236 0.000000 14 H 3.141936 4.529236 6.287934 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205604 0.277621 0.295940 2 6 0 1.179676 -0.298459 0.048904 3 6 0 -1.279495 -0.723965 -0.113387 4 7 0 -0.373162 1.512153 -0.475161 5 8 0 2.142777 0.636361 0.242449 6 8 0 1.434341 -1.442658 -0.254457 7 8 0 -2.530158 -0.139456 0.249083 8 1 0 -0.291345 0.424790 1.390363 9 1 0 -1.112987 -1.678520 0.402253 10 1 0 -1.211117 -0.895858 -1.195877 11 1 0 -1.327970 1.834206 -0.327541 12 1 0 0.254574 2.229834 -0.120320 13 1 0 2.991863 0.193663 0.058353 14 1 0 -3.234025 -0.658336 -0.166435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8568368 1.7873176 1.3857523 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1704853360 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) 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) = -398.940974423 A.U. after 11 cycles Convg = 0.4998D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000707894 RMS 0.000114957 Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 8.44D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00443 0.00744 0.01403 0.03912 Eigenvalues --- 0.04148 0.04505 0.04988 0.05364 0.05935 Eigenvalues --- 0.06213 0.06652 0.11281 0.13503 0.15993 Eigenvalues --- 0.16046 0.16097 0.16910 0.17865 0.18314 Eigenvalues --- 0.22215 0.23475 0.29893 0.31441 0.34123 Eigenvalues --- 0.34512 0.34525 0.35180 0.37844 0.41719 Eigenvalues --- 0.43878 0.44052 0.51390 0.53315 0.71175 Eigenvalues --- 1.019611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.45803 -0.69922 0.06875 0.15080 0.11229 DIIS coeff's: -0.04791 -0.02485 -0.02354 0.00662 -0.00097 Cosine: 0.970 > 0.000 Length: 1.374 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00318521 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87331 0.00034 0.00077 0.00038 0.00115 2.87447 R2 2.88080 -0.00003 -0.00026 0.00017 -0.00009 2.88072 R3 2.76878 0.00003 0.00014 -0.00004 0.00010 2.76888 R4 2.09306 -0.00006 -0.00018 0.00005 -0.00013 2.09293 R5 2.56259 -0.00027 -0.00068 -0.00031 -0.00099 2.56161 R6 2.28811 0.00006 0.00013 -0.00002 0.00012 2.28823 R7 2.69721 0.00002 0.00019 -0.00000 0.00019 2.69740 R8 2.07421 0.00001 -0.00013 0.00010 -0.00003 2.07419 R9 2.07527 0.00000 0.00001 -0.00001 -0.00000 2.07526 R10 1.92452 0.00005 0.00009 0.00006 0.00014 1.92467 R11 1.92254 0.00002 0.00007 0.00001 0.00007 1.92262 R12 1.84267 0.00071 0.00137 -0.00003 0.00135 1.84402 R13 1.82954 0.00002 0.00001 0.00002 0.00003 1.82958 A1 1.92756 -0.00006 -0.00007 -0.00032 -0.00039 1.92718 A2 1.91550 0.00005 0.00004 0.00079 0.00084 1.91634 A3 1.85606 0.00000 -0.00010 -0.00029 -0.00039 1.85566 A4 1.90892 0.00000 0.00007 -0.00012 -0.00004 1.90887 A5 1.87348 0.00001 -0.00012 -0.00012 -0.00024 1.87324 A6 1.98146 -0.00001 0.00015 0.00002 0.00017 1.98163 A7 1.94195 -0.00005 0.00019 0.00007 0.00027 1.94221 A8 2.20230 -0.00012 -0.00040 -0.00040 -0.00080 2.20150 A9 2.13864 0.00017 0.00020 0.00031 0.00052 2.13916 A10 1.85460 -0.00003 -0.00016 0.00002 -0.00015 1.85446 A11 1.91598 -0.00001 -0.00014 0.00017 0.00002 1.91600 A12 1.90038 -0.00001 0.00002 -0.00011 -0.00009 1.90028 A13 1.94955 0.00003 0.00009 0.00003 0.00011 1.94966 A14 1.94871 0.00001 -0.00002 -0.00007 -0.00009 1.94862 A15 1.89388 0.00001 0.00021 -0.00002 0.00019 1.89407 A16 1.87274 0.00005 -0.00015 0.00040 0.00025 1.87300 A17 1.91799 0.00004 -0.00033 0.00055 0.00022 1.91821 A18 1.88058 -0.00004 -0.00036 0.00011 -0.00026 1.88032 A19 1.85305 0.00001 -0.00009 0.00002 -0.00008 1.85297 A20 1.88449 -0.00000 -0.00028 0.00034 0.00006 1.88455 D1 3.00322 -0.00003 -0.00510 -0.00206 -0.00716 2.99605 D2 -0.16408 -0.00002 -0.00540 -0.00251 -0.00791 -0.17199 D3 0.89729 -0.00002 -0.00519 -0.00222 -0.00740 0.88988 D4 -2.27001 -0.00001 -0.00549 -0.00267 -0.00815 -2.27816 D5 -1.25267 -0.00004 -0.00533 -0.00253 -0.00786 -1.26053 D6 1.86322 -0.00003 -0.00563 -0.00298 -0.00861 1.85461 D7 3.06554 -0.00000 0.00026 -0.00017 0.00010 3.06563 D8 0.95467 -0.00002 0.00034 -0.00030 0.00004 0.95471 D9 -1.11632 -0.00001 0.00015 -0.00030 -0.00015 -1.11646 D10 -1.10779 0.00002 0.00033 0.00054 0.00087 -1.10693 D11 3.06452 0.00001 0.00040 0.00040 0.00081 3.06533 D12 0.99354 0.00001 0.00022 0.00040 0.00062 0.99416 D13 1.04913 0.00002 0.00049 0.00042 0.00090 1.05003 D14 -1.06174 0.00001 0.00056 0.00028 0.00084 -1.06090 D15 -3.13273 0.00001 0.00037 0.00028 0.00066 -3.13207 D16 3.08281 -0.00003 0.00196 -0.00176 0.00020 3.08301 D17 -1.16028 -0.00003 0.00126 -0.00111 0.00015 -1.16013 D18 0.96563 0.00001 0.00197 -0.00179 0.00018 0.96581 D19 3.00573 0.00001 0.00126 -0.00114 0.00013 3.00586 D20 -1.12614 -0.00000 0.00197 -0.00156 0.00040 -1.12574 D21 0.91396 -0.00000 0.00126 -0.00092 0.00035 0.91430 D22 -3.13320 -0.00001 -0.00135 -0.00042 -0.00177 -3.13497 D23 0.03300 -0.00002 -0.00105 0.00002 -0.00103 0.03197 D24 2.93167 0.00003 -0.00155 0.00212 0.00058 2.93225 D25 -1.26238 0.00003 -0.00178 0.00235 0.00057 -1.26180 D26 0.86190 0.00006 -0.00146 0.00229 0.00083 0.86273 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.016554 0.001800 NO RMS Displacement 0.003185 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521101 0.000000 3 C 1.524409 2.501109 0.000000 4 N 1.465229 2.443451 2.439750 0.000000 5 O 2.376539 1.355543 3.699178 2.756917 0.000000 6 O 2.439739 1.210877 2.810826 3.474187 2.251819 7 O 2.362047 3.718964 1.427402 2.810890 4.736931 8 H 1.107530 2.118314 2.134523 2.160954 2.703313 9 H 2.158929 2.699131 1.097612 3.390820 3.998771 10 H 2.147825 2.760772 1.098182 2.649691 3.954698 11 H 2.018047 3.314640 2.567864 1.018490 3.714521 12 H 2.048679 2.698966 3.328515 1.017404 2.496163 13 H 3.208352 1.877854 4.372059 3.653561 0.975813 14 H 3.203318 4.433908 1.956494 3.603991 5.545099 6 7 8 9 10 6 O 0.000000 7 O 4.203110 0.000000 8 H 3.025303 2.575555 0.000000 9 H 2.638674 2.097903 2.464225 0.000000 10 H 2.863218 2.097619 3.045828 1.782301 0.000000 11 H 4.289208 2.381235 2.452231 3.594303 2.867851 12 H 3.862747 3.674430 2.416747 4.173703 3.616080 13 H 2.280745 5.535885 3.553520 4.525279 4.517452 14 H 4.734623 0.968170 3.500809 2.421370 2.282503 11 12 13 14 11 H 0.000000 12 H 1.644293 0.000000 13 H 4.637666 3.417481 0.000000 14 H 3.141812 4.529085 6.288027 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205815 0.277085 0.296838 2 6 0 1.180218 -0.298472 0.049050 3 6 0 -1.278923 -0.723907 -0.115807 4 7 0 -0.374062 1.513897 -0.470549 5 8 0 2.142432 0.637713 0.236662 6 8 0 1.434804 -1.443999 -0.249577 7 8 0 -2.530107 -0.140611 0.247212 8 1 0 -0.292071 0.420614 1.391636 9 1 0 -1.112409 -1.679678 0.397540 10 1 0 -1.209698 -0.892835 -1.198708 11 1 0 -1.329096 1.835161 -0.322154 12 1 0 0.253141 2.231052 -0.113596 13 1 0 2.992257 0.194301 0.053922 14 1 0 -3.233597 -0.658953 -0.169654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8556735 1.7882379 1.3851129 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1626241966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) SCF Done: E(RB+HF-LYP) = -398.940976789 A.U. after 9 cycles Convg = 0.3314D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000095663 RMS 0.000026674 Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.20D+00 RLast= 1.97D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00158 0.00442 0.00697 0.00897 0.03925 Eigenvalues --- 0.04190 0.04517 0.04967 0.05377 0.05949 Eigenvalues --- 0.06214 0.06667 0.11284 0.13509 0.15962 Eigenvalues --- 0.16056 0.16245 0.16896 0.18169 0.18708 Eigenvalues --- 0.22341 0.23524 0.29831 0.30500 0.33625 Eigenvalues --- 0.34478 0.34532 0.34717 0.37930 0.42096 Eigenvalues --- 0.43909 0.44150 0.51418 0.53820 0.67630 Eigenvalues --- 1.015111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.79129 -0.81470 -0.16968 0.19672 0.07496 DIIS coeff's: -0.07281 0.00630 -0.01523 0.00747 -0.00642 DIIS coeff's: 0.00209 Cosine: 0.961 > 0.500 Length: 1.263 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00226071 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87447 0.00008 0.00078 0.00002 0.00080 2.87527 R2 2.88072 0.00002 0.00001 0.00010 0.00010 2.88082 R3 2.76888 -0.00010 -0.00026 -0.00018 -0.00045 2.76844 R4 2.09293 -0.00000 -0.00021 0.00018 -0.00003 2.09290 R5 2.56161 0.00000 -0.00036 0.00004 -0.00032 2.56128 R6 2.28823 0.00003 -0.00004 0.00008 0.00004 2.28827 R7 2.69740 -0.00003 -0.00002 -0.00005 -0.00007 2.69733 R8 2.07419 -0.00001 0.00003 -0.00008 -0.00006 2.07413 R9 2.07526 0.00001 -0.00001 0.00008 0.00007 2.07533 R10 1.92467 -0.00001 0.00009 -0.00011 -0.00001 1.92466 R11 1.92262 -0.00002 0.00004 -0.00008 -0.00004 1.92257 R12 1.84402 0.00007 0.00063 -0.00003 0.00060 1.84462 R13 1.82958 0.00000 0.00012 -0.00011 0.00001 1.82959 A1 1.92718 -0.00003 -0.00060 0.00017 -0.00043 1.92675 A2 1.91634 0.00002 0.00041 0.00011 0.00053 1.91687 A3 1.85566 -0.00001 -0.00022 -0.00022 -0.00045 1.85522 A4 1.90887 0.00000 -0.00001 0.00004 0.00003 1.90890 A5 1.87324 0.00001 0.00019 -0.00014 0.00005 1.87328 A6 1.98163 -0.00000 0.00020 0.00003 0.00024 1.98187 A7 1.94221 -0.00001 -0.00011 0.00016 0.00005 1.94227 A8 2.20150 -0.00005 -0.00045 -0.00006 -0.00051 2.20099 A9 2.13916 0.00006 0.00055 -0.00010 0.00045 2.13961 A10 1.85446 0.00001 0.00024 -0.00019 0.00004 1.85450 A11 1.91600 -0.00002 -0.00020 0.00004 -0.00016 1.91585 A12 1.90028 -0.00000 -0.00009 -0.00000 -0.00010 1.90019 A13 1.94966 0.00001 0.00005 0.00016 0.00022 1.94988 A14 1.94862 -0.00000 -0.00010 0.00006 -0.00003 1.94858 A15 1.89407 0.00000 0.00008 -0.00007 0.00001 1.89409 A16 1.87300 -0.00001 0.00023 -0.00025 -0.00002 1.87297 A17 1.91821 0.00002 0.00038 -0.00004 0.00034 1.91855 A18 1.88032 -0.00000 -0.00017 0.00013 -0.00004 1.88028 A19 1.85297 0.00003 0.00023 0.00003 0.00026 1.85323 A20 1.88455 -0.00002 -0.00001 -0.00016 -0.00017 1.88438 D1 2.99605 -0.00002 -0.00330 -0.00144 -0.00474 2.99131 D2 -0.17199 -0.00001 -0.00354 -0.00166 -0.00521 -0.17719 D3 0.88988 -0.00002 -0.00317 -0.00167 -0.00484 0.88504 D4 -2.27816 -0.00001 -0.00341 -0.00189 -0.00530 -2.28346 D5 -1.26053 -0.00002 -0.00352 -0.00164 -0.00516 -1.26569 D6 1.85461 -0.00002 -0.00376 -0.00186 -0.00562 1.84899 D7 3.06563 -0.00001 0.00026 -0.00022 0.00004 3.06567 D8 0.95471 -0.00001 0.00016 -0.00032 -0.00016 0.95454 D9 -1.11646 -0.00001 0.00023 -0.00026 -0.00003 -1.11649 D10 -1.10693 0.00000 0.00038 0.00005 0.00044 -1.10649 D11 3.06533 -0.00000 0.00028 -0.00005 0.00024 3.06557 D12 0.99416 0.00001 0.00036 0.00001 0.00037 0.99453 D13 1.05003 0.00001 0.00074 0.00003 0.00077 1.05080 D14 -1.06090 0.00000 0.00064 -0.00007 0.00057 -1.06033 D15 -3.13207 0.00001 0.00071 -0.00001 0.00070 -3.13137 D16 3.08301 -0.00001 -0.00165 0.00008 -0.00157 3.08144 D17 -1.16013 -0.00001 -0.00153 0.00008 -0.00145 -1.16158 D18 0.96581 0.00000 -0.00116 -0.00023 -0.00139 0.96443 D19 3.00586 0.00001 -0.00104 -0.00023 -0.00127 3.00459 D20 -1.12574 -0.00001 -0.00152 -0.00010 -0.00162 -1.12736 D21 0.91430 -0.00001 -0.00140 -0.00010 -0.00150 0.91281 D22 -3.13497 -0.00000 -0.00058 -0.00023 -0.00081 -3.13578 D23 0.03197 -0.00000 -0.00032 -0.00003 -0.00035 0.03162 D24 2.93225 0.00005 0.00250 0.00271 0.00521 2.93746 D25 -1.26180 0.00004 0.00243 0.00273 0.00517 -1.25664 D26 0.86273 0.00004 0.00252 0.00280 0.00531 0.86805 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011017 0.001800 NO RMS Displacement 0.002261 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521525 0.000000 3 C 1.524462 2.501126 0.000000 4 N 1.464993 2.444062 2.439627 0.000000 5 O 2.376804 1.355373 3.698789 2.755396 0.000000 6 O 2.439836 1.210901 2.810613 3.476132 2.251963 7 O 2.362103 3.719158 1.427367 2.810605 4.737104 8 H 1.107515 2.118329 2.134593 2.160897 2.705677 9 H 2.158840 2.698728 1.097582 3.390569 3.999074 10 H 2.147827 2.760577 1.098218 2.649726 3.952561 11 H 2.017819 3.315133 2.567075 1.018484 3.713924 12 H 2.048686 2.700515 3.328466 1.017381 2.496281 13 H 3.209061 1.878111 4.372110 3.653387 0.976132 14 H 3.203760 4.434109 1.956353 3.605952 5.545299 6 7 8 9 10 6 O 0.000000 7 O 4.202677 0.000000 8 H 3.023208 2.576039 0.000000 9 H 2.636571 2.097999 2.463938 0.000000 10 H 2.864616 2.097593 3.045858 1.782314 0.000000 11 H 4.290339 2.380296 2.452766 3.593536 2.866983 12 H 3.865388 3.673797 2.416524 4.173583 3.616338 13 H 2.281351 5.536386 3.555325 4.525619 4.516147 14 H 4.733961 0.968178 3.500507 2.419457 2.283987 11 12 13 14 11 H 0.000000 12 H 1.644245 0.000000 13 H 4.637979 3.418936 0.000000 14 H 3.143388 4.530450 6.288459 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205895 0.276999 0.297412 2 6 0 1.180472 -0.298674 0.049161 3 6 0 -1.278671 -0.723487 -0.117516 4 7 0 -0.374148 1.515071 -0.467489 5 8 0 2.142397 0.638331 0.232896 6 8 0 1.434665 -1.445129 -0.246318 7 8 0 -2.530142 -0.141004 0.245678 8 1 0 -0.292257 0.418153 1.392495 9 1 0 -1.112090 -1.680044 0.394279 10 1 0 -1.208741 -0.890527 -1.200701 11 1 0 -1.329705 1.835095 -0.319825 12 1 0 0.251789 2.232236 -0.108406 13 1 0 2.992622 0.194692 0.050868 14 1 0 -3.233378 -0.661716 -0.168672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8548451 1.7888866 1.3847050 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1601301636 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) SCF Done: E(RB+HF-LYP) = -398.940977909 A.U. after 8 cycles Convg = 0.7461D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000222908 RMS 0.000033402 Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.98D+00 RLast= 1.61D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00145 0.00359 0.00454 0.00784 0.03921 Eigenvalues --- 0.04258 0.04514 0.05020 0.05379 0.05944 Eigenvalues --- 0.06215 0.06669 0.11273 0.13500 0.15899 Eigenvalues --- 0.16047 0.16309 0.16865 0.18229 0.18603 Eigenvalues --- 0.22242 0.23573 0.30117 0.31293 0.34077 Eigenvalues --- 0.34492 0.34543 0.35298 0.39145 0.42139 Eigenvalues --- 0.43912 0.44184 0.51421 0.54055 0.86330 Eigenvalues --- 1.018751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.16417 -1.38344 0.02842 0.39613 -0.13154 DIIS coeff's: -0.09884 -0.01455 0.00987 0.01908 0.01416 DIIS coeff's: -0.00378 0.00031 Cosine: 0.941 > 0.500 Length: 1.496 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00218308 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87527 -0.00007 0.00031 -0.00016 0.00015 2.87541 R2 2.88082 0.00001 0.00013 -0.00003 0.00010 2.88092 R3 2.76844 -0.00002 -0.00036 0.00010 -0.00026 2.76818 R4 2.09290 0.00002 0.00014 -0.00003 0.00011 2.09301 R5 2.56128 0.00004 -0.00031 0.00010 -0.00021 2.56107 R6 2.28827 0.00000 0.00005 0.00002 0.00007 2.28834 R7 2.69733 -0.00002 -0.00010 -0.00001 -0.00012 2.69722 R8 2.07413 -0.00000 -0.00002 -0.00003 -0.00006 2.07407 R9 2.07533 0.00001 0.00007 0.00003 0.00011 2.07544 R10 1.92466 -0.00001 -0.00008 0.00008 -0.00001 1.92465 R11 1.92257 -0.00001 -0.00008 0.00004 -0.00004 1.92253 R12 1.84462 -0.00022 -0.00013 -0.00001 -0.00014 1.84448 R13 1.82959 0.00001 -0.00004 0.00008 0.00003 1.82962 A1 1.92675 0.00000 -0.00023 0.00006 -0.00017 1.92658 A2 1.91687 0.00001 0.00057 0.00002 0.00059 1.91746 A3 1.85522 -0.00001 -0.00041 -0.00006 -0.00048 1.85474 A4 1.90890 -0.00000 -0.00005 0.00012 0.00006 1.90897 A5 1.87328 -0.00000 -0.00006 -0.00015 -0.00021 1.87307 A6 1.98187 0.00000 0.00016 0.00000 0.00016 1.98203 A7 1.94227 0.00002 0.00018 -0.00003 0.00015 1.94241 A8 2.20099 0.00003 -0.00030 0.00011 -0.00020 2.20079 A9 2.13961 -0.00004 0.00011 -0.00008 0.00003 2.13964 A10 1.85450 0.00000 -0.00010 0.00009 -0.00000 1.85450 A11 1.91585 -0.00000 -0.00001 -0.00007 -0.00008 1.91577 A12 1.90019 0.00000 -0.00010 0.00008 -0.00002 1.90016 A13 1.94988 0.00000 0.00026 -0.00007 0.00019 1.95007 A14 1.94858 -0.00000 0.00001 -0.00010 -0.00009 1.94849 A15 1.89409 -0.00000 -0.00006 0.00007 0.00000 1.89409 A16 1.87297 0.00001 -0.00007 0.00032 0.00025 1.87323 A17 1.91855 0.00000 0.00035 -0.00004 0.00031 1.91885 A18 1.88028 0.00000 0.00015 -0.00005 0.00010 1.88038 A19 1.85323 -0.00001 0.00016 -0.00012 0.00004 1.85327 A20 1.88438 0.00001 -0.00005 0.00011 0.00006 1.88444 D1 2.99131 -0.00000 -0.00284 -0.00088 -0.00372 2.98759 D2 -0.17719 -0.00001 -0.00326 -0.00108 -0.00433 -0.18152 D3 0.88504 -0.00001 -0.00299 -0.00109 -0.00408 0.88097 D4 -2.28346 -0.00001 -0.00340 -0.00128 -0.00468 -2.28814 D5 -1.26569 -0.00001 -0.00326 -0.00106 -0.00432 -1.27001 D6 1.84899 -0.00001 -0.00367 -0.00125 -0.00493 1.84406 D7 3.06567 -0.00001 -0.00032 -0.00019 -0.00051 3.06516 D8 0.95454 -0.00001 -0.00056 -0.00013 -0.00069 0.95385 D9 -1.11649 -0.00001 -0.00042 -0.00021 -0.00063 -1.11712 D10 -1.10649 0.00000 0.00020 -0.00005 0.00015 -1.10634 D11 3.06557 0.00000 -0.00004 0.00002 -0.00003 3.06554 D12 0.99453 0.00000 0.00010 -0.00007 0.00003 0.99456 D13 1.05080 0.00000 0.00033 -0.00007 0.00026 1.05106 D14 -1.06033 0.00000 0.00008 -0.00000 0.00008 -1.06025 D15 -3.13137 0.00000 0.00023 -0.00009 0.00014 -3.13123 D16 3.08144 -0.00000 -0.00162 0.00085 -0.00076 3.08068 D17 -1.16158 0.00001 -0.00129 0.00095 -0.00034 -1.16192 D18 0.96443 -0.00001 -0.00166 0.00069 -0.00097 0.96346 D19 3.00459 0.00000 -0.00133 0.00079 -0.00054 3.00405 D20 -1.12736 -0.00000 -0.00164 0.00079 -0.00085 -1.12821 D21 0.91281 0.00001 -0.00131 0.00089 -0.00043 0.91238 D22 -3.13578 -0.00000 -0.00041 -0.00025 -0.00066 -3.13644 D23 0.03162 0.00000 -0.00001 -0.00007 -0.00008 0.03154 D24 2.93746 0.00003 0.00564 0.00220 0.00784 2.94529 D25 -1.25664 0.00003 0.00571 0.00214 0.00784 -1.24879 D26 0.86805 0.00003 0.00581 0.00210 0.00791 0.87596 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009506 0.001800 NO RMS Displacement 0.002183 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521602 0.000000 3 C 1.524515 2.501085 0.000000 4 N 1.464856 2.444518 2.439616 0.000000 5 O 2.376899 1.355260 3.698485 2.754192 0.000000 6 O 2.439817 1.210937 2.810681 3.477875 2.251913 7 O 2.362096 3.719095 1.427305 2.810520 4.737090 8 H 1.107574 2.118074 2.134524 2.160935 2.707485 9 H 2.158805 2.698240 1.097552 3.390458 3.999235 10 H 2.147898 2.760801 1.098275 2.649778 3.951203 11 H 2.017875 3.315559 2.566838 1.018480 3.713399 12 H 2.048758 2.701439 3.328536 1.017357 2.496022 13 H 3.209093 1.877989 4.371772 3.652945 0.976059 14 H 3.204460 4.434436 1.956351 3.609204 5.545889 6 7 8 9 10 6 O 0.000000 7 O 4.202410 0.000000 8 H 3.021244 2.576016 0.000000 9 H 2.634823 2.098053 2.463715 0.000000 10 H 2.866638 2.097521 3.045873 1.782336 0.000000 11 H 4.291598 2.380058 2.453323 3.593358 2.866496 12 H 3.867268 3.673583 2.416684 4.173601 3.616518 13 H 2.281313 5.536251 3.556254 4.525372 4.515185 14 H 4.733680 0.968195 3.499424 2.416692 2.286430 11 12 13 14 11 H 0.000000 12 H 1.644282 0.000000 13 H 4.637879 3.419426 0.000000 14 H 3.146863 4.533140 6.288803 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205913 0.276852 0.297553 2 6 0 1.180510 -0.298844 0.049200 3 6 0 -1.278574 -0.723010 -0.119363 4 7 0 -0.374094 1.516228 -0.464985 5 8 0 2.142317 0.638670 0.230100 6 8 0 1.434679 -1.446027 -0.243610 7 8 0 -2.530107 -0.141247 0.244529 8 1 0 -0.292541 0.415763 1.392962 9 1 0 -1.111885 -1.680436 0.390707 10 1 0 -1.208440 -0.888076 -1.202895 11 1 0 -1.329923 1.835633 -0.317770 12 1 0 0.251263 2.233090 -0.104357 13 1 0 2.992471 0.194758 0.048790 14 1 0 -3.233546 -0.665494 -0.165030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8539488 1.7894409 1.3843795 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1611717395 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) SCF Done: E(RB+HF-LYP) = -398.940978722 A.U. after 8 cycles Convg = 0.7029D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000155645 RMS 0.000029441 Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.31D+00 RLast= 1.75D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00134 0.00233 0.00444 0.00782 0.03913 Eigenvalues --- 0.04269 0.04497 0.05001 0.05397 0.05942 Eigenvalues --- 0.06212 0.06676 0.11269 0.13494 0.15950 Eigenvalues --- 0.16064 0.16297 0.16902 0.18134 0.18442 Eigenvalues --- 0.22264 0.23701 0.30199 0.31740 0.34126 Eigenvalues --- 0.34494 0.34538 0.35320 0.38564 0.41891 Eigenvalues --- 0.43892 0.44220 0.51416 0.55923 0.71311 Eigenvalues --- 1.019891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.31694 -1.72020 -0.11939 0.74948 -0.29245 DIIS coeff's: -0.01462 0.05824 0.07483 -0.03456 -0.01041 DIIS coeff's: -0.01023 0.00369 -0.00132 Cosine: 0.912 > 0.500 Length: 1.537 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00181828 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87541 -0.00010 -0.00038 -0.00003 -0.00040 2.87501 R2 2.88092 -0.00002 -0.00009 -0.00000 -0.00009 2.88082 R3 2.76818 -0.00000 -0.00006 -0.00005 -0.00011 2.76807 R4 2.09301 0.00001 0.00019 -0.00008 0.00011 2.09312 R5 2.56107 0.00010 -0.00001 0.00004 0.00003 2.56110 R6 2.28834 -0.00002 0.00014 -0.00011 0.00002 2.28836 R7 2.69722 -0.00001 -0.00010 -0.00001 -0.00011 2.69711 R8 2.07407 0.00000 -0.00010 0.00009 -0.00001 2.07406 R9 2.07544 0.00000 0.00012 -0.00005 0.00008 2.07552 R10 1.92465 -0.00001 -0.00005 0.00000 -0.00004 1.92460 R11 1.92253 -0.00000 -0.00005 0.00003 -0.00002 1.92250 R12 1.84448 -0.00016 -0.00040 0.00001 -0.00039 1.84409 R13 1.82962 -0.00000 -0.00001 0.00002 0.00002 1.82964 A1 1.92658 0.00002 0.00016 0.00001 0.00018 1.92675 A2 1.91746 -0.00001 0.00033 0.00007 0.00040 1.91786 A3 1.85474 -0.00000 -0.00035 0.00009 -0.00026 1.85448 A4 1.90897 -0.00001 0.00010 -0.00011 -0.00000 1.90896 A5 1.87307 -0.00001 -0.00036 0.00002 -0.00034 1.87274 A6 1.98203 0.00000 0.00009 -0.00008 0.00001 1.98204 A7 1.94241 0.00002 0.00018 0.00006 0.00024 1.94265 A8 2.20079 0.00003 0.00012 -0.00007 0.00005 2.20084 A9 2.13964 -0.00005 -0.00031 0.00001 -0.00030 2.13934 A10 1.85450 -0.00002 -0.00018 -0.00010 -0.00028 1.85422 A11 1.91577 0.00000 -0.00010 0.00006 -0.00004 1.91573 A12 1.90016 0.00001 0.00005 0.00003 0.00007 1.90024 A13 1.95007 0.00001 0.00022 -0.00002 0.00020 1.95027 A14 1.94849 0.00000 -0.00003 -0.00001 -0.00004 1.94845 A15 1.89409 -0.00000 0.00003 0.00005 0.00008 1.89417 A16 1.87323 -0.00000 0.00016 -0.00003 0.00013 1.87336 A17 1.91885 -0.00002 -0.00002 -0.00001 -0.00003 1.91883 A18 1.88038 0.00001 0.00011 0.00000 0.00011 1.88048 A19 1.85327 -0.00001 -0.00012 0.00004 -0.00008 1.85319 A20 1.88444 -0.00000 -0.00003 0.00003 0.00000 1.88444 D1 2.98759 -0.00000 -0.00262 -0.00022 -0.00284 2.98475 D2 -0.18152 -0.00000 -0.00309 -0.00022 -0.00331 -0.18483 D3 0.88097 -0.00000 -0.00307 -0.00014 -0.00321 0.87776 D4 -2.28814 -0.00000 -0.00354 -0.00014 -0.00368 -2.29182 D5 -1.27001 -0.00000 -0.00316 -0.00014 -0.00329 -1.27331 D6 1.84406 -0.00000 -0.00363 -0.00013 -0.00376 1.84030 D7 3.06516 0.00000 -0.00058 -0.00010 -0.00067 3.06449 D8 0.95385 0.00000 -0.00068 -0.00004 -0.00072 0.95313 D9 -1.11712 -0.00000 -0.00069 -0.00015 -0.00084 -1.11797 D10 -1.10634 0.00000 0.00001 -0.00007 -0.00006 -1.10640 D11 3.06554 0.00000 -0.00010 -0.00001 -0.00011 3.06543 D12 0.99456 -0.00000 -0.00011 -0.00012 -0.00023 0.99433 D13 1.05106 -0.00000 -0.00004 -0.00022 -0.00026 1.05079 D14 -1.06025 -0.00000 -0.00015 -0.00016 -0.00031 -1.06056 D15 -3.13123 -0.00001 -0.00016 -0.00028 -0.00043 -3.13166 D16 3.08068 0.00001 0.00108 0.00046 0.00155 3.08222 D17 -1.16192 0.00001 0.00129 0.00044 0.00173 -1.16019 D18 0.96346 -0.00000 0.00061 0.00047 0.00107 0.96454 D19 3.00405 -0.00000 0.00081 0.00045 0.00126 3.00531 D20 -1.12821 0.00001 0.00093 0.00057 0.00150 -1.12671 D21 0.91238 0.00001 0.00113 0.00055 0.00169 0.91407 D22 -3.13644 -0.00000 -0.00052 -0.00007 -0.00059 -3.13703 D23 0.03154 -0.00000 -0.00008 -0.00007 -0.00015 0.03139 D24 2.94529 0.00002 0.00625 0.00046 0.00672 2.95201 D25 -1.24879 0.00001 0.00615 0.00045 0.00660 -1.24219 D26 0.87596 0.00002 0.00632 0.00050 0.00682 0.88278 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007630 0.001800 NO RMS Displacement 0.001818 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521389 0.000000 3 C 1.524466 2.501023 0.000000 4 N 1.464798 2.444639 2.439527 0.000000 5 O 2.376923 1.355275 3.698322 2.753136 0.000000 6 O 2.439662 1.210948 2.811036 3.479080 2.251753 7 O 2.361762 3.718710 1.427247 2.810153 4.736734 8 H 1.107632 2.117732 2.134269 2.160936 2.708899 9 H 2.158728 2.697907 1.097546 3.390342 3.999512 10 H 2.147940 2.761296 1.098316 2.649674 3.950539 11 H 2.017900 3.315647 2.567337 1.018457 3.712372 12 H 2.048679 2.700831 3.328499 1.017346 2.494249 13 H 3.208818 1.877796 4.371386 3.652314 0.975852 14 H 3.204740 4.434531 1.956307 3.611621 5.546211 6 7 8 9 10 6 O 0.000000 7 O 4.202342 0.000000 8 H 3.019692 2.575239 0.000000 9 H 2.633830 2.098134 2.463485 0.000000 10 H 2.868931 2.097473 3.045782 1.782419 0.000000 11 H 4.292810 2.380221 2.452862 3.593747 2.867153 12 H 3.867363 3.673643 2.417177 4.173493 3.616226 13 H 2.280906 5.535656 3.556763 4.525112 4.514720 14 H 4.733809 0.968204 3.497764 2.414363 2.288524 11 12 13 14 11 H 0.000000 12 H 1.644320 0.000000 13 H 4.637161 3.418000 0.000000 14 H 3.150354 4.535554 6.288817 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205996 0.276446 0.297440 2 6 0 1.180347 -0.298955 0.049264 3 6 0 -1.278623 -0.722723 -0.121047 4 7 0 -0.374072 1.516919 -0.463224 5 8 0 2.142087 0.639033 0.228164 6 8 0 1.434946 -1.446574 -0.241504 7 8 0 -2.529918 -0.141205 0.243824 8 1 0 -0.293133 0.413643 1.393083 9 1 0 -1.111905 -1.680930 0.387531 10 1 0 -1.208621 -0.886043 -1.204894 11 1 0 -1.329545 1.836782 -0.314857 12 1 0 0.252137 2.232836 -0.102230 13 1 0 2.992040 0.194893 0.047590 14 1 0 -3.233753 -0.668252 -0.161462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8538424 1.7899359 1.3842453 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1727612289 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) SCF Done: E(RB+HF-LYP) = -398.940979105 A.U. after 8 cycles Convg = 0.5057D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000099403 RMS 0.000014441 Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.29D+00 RLast= 1.48D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00132 0.00235 0.00453 0.00717 0.03907 Eigenvalues --- 0.04261 0.04496 0.04961 0.05418 0.05945 Eigenvalues --- 0.06218 0.06670 0.11281 0.13502 0.15951 Eigenvalues --- 0.16105 0.16361 0.16904 0.18245 0.18922 Eigenvalues --- 0.22045 0.23566 0.29513 0.30541 0.33473 Eigenvalues --- 0.34258 0.34510 0.34572 0.35832 0.41661 Eigenvalues --- 0.43865 0.44154 0.51392 0.51966 0.64168 Eigenvalues --- 1.015101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.33757 -0.47388 -0.12234 0.44246 -0.18348 DIIS coeff's: -0.05202 0.04640 0.01348 -0.00820 0.00835 DIIS coeff's: -0.00534 -0.00416 0.00116 Cosine: 0.910 > 0.500 Length: 1.462 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00033264 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87501 -0.00001 -0.00005 0.00001 -0.00004 2.87497 R2 2.88082 0.00002 -0.00000 0.00005 0.00005 2.88087 R3 2.76807 0.00002 0.00000 0.00005 0.00006 2.76812 R4 2.09312 -0.00000 -0.00004 0.00002 -0.00002 2.09310 R5 2.56110 0.00010 0.00022 0.00003 0.00025 2.56135 R6 2.28836 -0.00001 -0.00006 0.00002 -0.00004 2.28832 R7 2.69711 0.00001 -0.00002 0.00003 0.00001 2.69712 R8 2.07406 0.00000 0.00002 -0.00001 0.00001 2.07407 R9 2.07552 -0.00000 -0.00000 -0.00000 -0.00001 2.07551 R10 1.92460 -0.00000 0.00002 -0.00004 -0.00001 1.92459 R11 1.92250 0.00000 0.00002 -0.00001 0.00001 1.92251 R12 1.84409 0.00003 0.00004 0.00001 0.00005 1.84414 R13 1.82964 0.00000 0.00003 -0.00003 0.00000 1.82964 A1 1.92675 0.00000 0.00002 0.00001 0.00003 1.92679 A2 1.91786 -0.00001 -0.00007 0.00002 -0.00005 1.91781 A3 1.85448 0.00000 0.00004 -0.00002 0.00002 1.85450 A4 1.90896 0.00001 0.00002 0.00002 0.00004 1.90901 A5 1.87274 -0.00000 -0.00001 -0.00004 -0.00005 1.87269 A6 1.98204 0.00000 -0.00001 0.00001 -0.00000 1.98204 A7 1.94265 -0.00000 -0.00006 0.00002 -0.00005 1.94261 A8 2.20084 -0.00000 0.00008 -0.00003 0.00005 2.20089 A9 2.13934 0.00001 -0.00002 0.00002 -0.00000 2.13934 A10 1.85422 0.00001 0.00001 0.00001 0.00002 1.85424 A11 1.91573 0.00000 -0.00002 0.00003 0.00001 1.91574 A12 1.90024 -0.00000 0.00004 -0.00006 -0.00002 1.90022 A13 1.95027 -0.00001 -0.00005 0.00005 -0.00000 1.95026 A14 1.94845 -0.00000 -0.00001 0.00001 0.00000 1.94846 A15 1.89417 0.00000 0.00003 -0.00004 -0.00001 1.89416 A16 1.87336 0.00001 0.00010 -0.00004 0.00006 1.87342 A17 1.91883 -0.00000 -0.00004 0.00001 -0.00003 1.91880 A18 1.88048 -0.00000 -0.00001 0.00001 0.00001 1.88049 A19 1.85319 0.00000 -0.00005 0.00002 -0.00002 1.85316 A20 1.88444 0.00000 0.00003 -0.00002 0.00000 1.88444 D1 2.98475 0.00000 0.00010 0.00003 0.00012 2.98487 D2 -0.18483 0.00000 0.00011 0.00003 0.00014 -0.18469 D3 0.87776 -0.00000 0.00010 -0.00002 0.00008 0.87784 D4 -2.29182 -0.00000 0.00011 -0.00002 0.00009 -2.29172 D5 -1.27331 0.00000 0.00013 -0.00003 0.00009 -1.27321 D6 1.84030 0.00000 0.00014 -0.00003 0.00011 1.84041 D7 3.06449 -0.00000 -0.00020 -0.00008 -0.00028 3.06421 D8 0.95313 0.00000 -0.00013 -0.00016 -0.00029 0.95284 D9 -1.11797 0.00000 -0.00018 -0.00010 -0.00028 -1.11824 D10 -1.10640 -0.00000 -0.00025 -0.00004 -0.00029 -1.10669 D11 3.06543 -0.00000 -0.00018 -0.00012 -0.00030 3.06512 D12 0.99433 -0.00000 -0.00023 -0.00006 -0.00029 0.99404 D13 1.05079 -0.00000 -0.00025 -0.00004 -0.00030 1.05050 D14 -1.06056 -0.00000 -0.00019 -0.00012 -0.00031 -1.06087 D15 -3.13166 0.00000 -0.00023 -0.00006 -0.00029 -3.13195 D16 3.08222 0.00000 0.00033 0.00021 0.00054 3.08276 D17 -1.16019 0.00000 0.00036 0.00021 0.00057 -1.15962 D18 0.96454 0.00000 0.00033 0.00017 0.00050 0.96504 D19 3.00531 0.00000 0.00036 0.00017 0.00053 3.00584 D20 -1.12671 0.00000 0.00033 0.00020 0.00053 -1.12618 D21 0.91407 0.00000 0.00036 0.00020 0.00056 0.91463 D22 -3.13703 -0.00000 0.00003 -0.00002 0.00000 -3.13703 D23 0.03139 -0.00000 0.00001 -0.00002 -0.00001 0.03138 D24 2.95201 0.00000 0.00063 0.00007 0.00070 2.95270 D25 -1.24219 0.00000 0.00058 0.00014 0.00072 -1.24147 D26 0.88278 -0.00000 0.00058 0.00013 0.00071 0.88349 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001422 0.001800 YES RMS Displacement 0.000333 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5245 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4648 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3553 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.2109 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4272 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0975 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0185 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0173 -DE/DX = 0.0 ! ! R12 R(5,13) 0.9759 -DE/DX = 0.0 ! ! R13 R(7,14) 0.9682 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3948 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8851 -DE/DX = 0.0 ! ! A3 A(2,1,8) 106.2538 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3756 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.2999 -DE/DX = 0.0 ! ! A6 A(4,1,8) 113.5627 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.3058 -DE/DX = 0.0 ! ! A8 A(1,2,6) 126.099 -DE/DX = 0.0 ! ! A9 A(5,2,6) 122.5751 -DE/DX = 0.0 ! ! A10 A(1,3,7) 106.2389 -DE/DX = 0.0 ! ! A11 A(1,3,9) 109.7631 -DE/DX = 0.0 ! ! A12 A(1,3,10) 108.8756 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.742 -DE/DX = 0.0 ! ! A14 A(7,3,10) 111.6381 -DE/DX = 0.0 ! ! A15 A(9,3,10) 108.5281 -DE/DX = 0.0 ! ! A16 A(1,4,11) 107.3355 -DE/DX = 0.0 ! ! A17 A(1,4,12) 109.9407 -DE/DX = 0.0 ! ! A18 A(11,4,12) 107.7438 -DE/DX = 0.0 ! ! A19 A(2,5,13) 106.1798 -DE/DX = 0.0 ! ! A20 A(3,7,14) 107.9704 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 171.0135 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -10.5899 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 50.2919 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -131.3115 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -72.9551 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 105.4416 -DE/DX = 0.0 ! ! D7 D(2,1,3,7) 175.5823 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) 54.6105 -DE/DX = 0.0 ! ! D9 D(2,1,3,10) -64.0547 -DE/DX = 0.0 ! ! D10 D(4,1,3,7) -63.3921 -DE/DX = 0.0 ! ! D11 D(4,1,3,9) 175.6361 -DE/DX = 0.0 ! ! D12 D(4,1,3,10) 56.9709 -DE/DX = 0.0 ! ! D13 D(8,1,3,7) 60.2061 -DE/DX = 0.0 ! ! D14 D(8,1,3,9) -60.7657 -DE/DX = 0.0 ! ! D15 D(8,1,3,10) -179.4309 -DE/DX = 0.0 ! ! D16 D(2,1,4,11) 176.5982 -DE/DX = 0.0 ! ! D17 D(2,1,4,12) -66.4737 -DE/DX = 0.0 ! ! D18 D(3,1,4,11) 55.2638 -DE/DX = 0.0 ! ! D19 D(3,1,4,12) 172.1918 -DE/DX = 0.0 ! ! D20 D(8,1,4,11) -64.5559 -DE/DX = 0.0 ! ! D21 D(8,1,4,12) 52.3722 -DE/DX = 0.0 ! ! D22 D(1,2,5,13) -179.7386 -DE/DX = 0.0 ! ! D23 D(6,2,5,13) 1.7987 -DE/DX = 0.0 ! ! D24 D(1,3,7,14) 169.1376 -DE/DX = 0.0 ! ! D25 D(9,3,7,14) -71.1723 -DE/DX = 0.0 ! ! D26 D(10,3,7,14) 50.5797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521389 0.000000 3 C 1.524466 2.501023 0.000000 4 N 1.464798 2.444639 2.439527 0.000000 5 O 2.376923 1.355275 3.698322 2.753136 0.000000 6 O 2.439662 1.210948 2.811036 3.479080 2.251753 7 O 2.361762 3.718710 1.427247 2.810153 4.736734 8 H 1.107632 2.117732 2.134269 2.160936 2.708899 9 H 2.158728 2.697907 1.097546 3.390342 3.999512 10 H 2.147940 2.761296 1.098316 2.649674 3.950539 11 H 2.017900 3.315647 2.567337 1.018457 3.712372 12 H 2.048679 2.700831 3.328499 1.017346 2.494249 13 H 3.208818 1.877796 4.371386 3.652314 0.975852 14 H 3.204740 4.434531 1.956307 3.611621 5.546211 6 7 8 9 10 6 O 0.000000 7 O 4.202342 0.000000 8 H 3.019692 2.575239 0.000000 9 H 2.633830 2.098134 2.463485 0.000000 10 H 2.868931 2.097473 3.045782 1.782419 0.000000 11 H 4.292810 2.380221 2.452862 3.593747 2.867153 12 H 3.867363 3.673643 2.417177 4.173493 3.616226 13 H 2.280906 5.535656 3.556763 4.525112 4.514720 14 H 4.733809 0.968204 3.497764 2.414363 2.288524 11 12 13 14 11 H 0.000000 12 H 1.644320 0.000000 13 H 4.637161 3.418000 0.000000 14 H 3.150354 4.535554 6.288817 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205996 0.276446 0.297440 2 6 0 1.180347 -0.298955 0.049264 3 6 0 -1.278623 -0.722723 -0.121047 4 7 0 -0.374072 1.516919 -0.463224 5 8 0 2.142087 0.639033 0.228164 6 8 0 1.434946 -1.446574 -0.241504 7 8 0 -2.529918 -0.141205 0.243824 8 1 0 -0.293133 0.413643 1.393083 9 1 0 -1.111905 -1.680930 0.387531 10 1 0 -1.208621 -0.886043 -1.204894 11 1 0 -1.329545 1.836782 -0.314857 12 1 0 0.252137 2.232836 -0.102230 13 1 0 2.992040 0.194893 0.047590 14 1 0 -3.233753 -0.668252 -0.161462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8538424 1.7899359 1.3842453 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20093 -19.15218 -19.14421 -14.31465 -10.32319 Alpha occ. eigenvalues -- -10.23333 -10.22977 -1.10945 -1.02401 -1.01865 Alpha occ. eigenvalues -- -0.88877 -0.74267 -0.66726 -0.57761 -0.53431 Alpha occ. eigenvalues -- -0.50321 -0.48773 -0.47283 -0.45581 -0.43383 Alpha occ. eigenvalues -- -0.40027 -0.39679 -0.38699 -0.34051 -0.32301 Alpha occ. eigenvalues -- -0.28409 -0.27418 -0.23836 Alpha virt. eigenvalues -- 0.00543 0.06271 0.07654 0.11146 0.13313 Alpha virt. eigenvalues -- 0.15857 0.16500 0.18657 0.20089 0.22719 Alpha virt. eigenvalues -- 0.24161 0.26564 0.33247 0.37825 0.53319 Alpha virt. eigenvalues -- 0.54503 0.57182 0.57439 0.61750 0.64522 Alpha virt. eigenvalues -- 0.65631 0.67836 0.71134 0.73411 0.75628 Alpha virt. eigenvalues -- 0.77878 0.81348 0.82777 0.85015 0.87531 Alpha virt. eigenvalues -- 0.88779 0.90734 0.92071 0.93418 0.95034 Alpha virt. eigenvalues -- 0.96542 0.99194 1.03142 1.06211 1.07307 Alpha virt. eigenvalues -- 1.10425 1.12230 1.18396 1.29004 1.31519 Alpha virt. eigenvalues -- 1.35441 1.41447 1.45884 1.52356 1.59211 Alpha virt. eigenvalues -- 1.63731 1.65344 1.69596 1.71349 1.75020 Alpha virt. eigenvalues -- 1.77479 1.79161 1.80998 1.85366 1.89466 Alpha virt. eigenvalues -- 1.90800 1.95039 1.97016 2.02047 2.07409 Alpha virt. eigenvalues -- 2.08564 2.14979 2.21758 2.23609 2.29352 Alpha virt. eigenvalues -- 2.35133 2.37577 2.43641 2.48169 2.52871 Alpha virt. eigenvalues -- 2.54241 2.61204 2.65541 2.67410 2.78657 Alpha virt. eigenvalues -- 2.83038 2.91619 2.99171 3.11633 3.73330 Alpha virt. eigenvalues -- 3.81528 3.85113 4.11652 4.25664 4.39067 Alpha virt. eigenvalues -- 4.60585 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.070781 2 C 0.612223 3 C -0.024608 4 N -0.729616 5 O -0.574417 6 O -0.468070 7 O -0.633632 8 H 0.154492 9 H 0.143662 10 H 0.145821 11 H 0.321487 12 H 0.311659 13 H 0.411269 14 H 0.400512 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083711 2 C 0.612223 3 C 0.264874 4 N -0.096470 5 O -0.163148 6 O -0.468070 7 O -0.233120 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 829.1055 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4086 Y= 0.5387 Z= 0.6294 Tot= 0.9237 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C3H7N1O3\MILO\17-May-2006\0\\#T B3LYP/6-31G* OPT=GDIIS\\DL_serine_3982\\0,1\C,-0.3437031496,-0.253292 8078,-0.1582347897\C,1.1772348021,-0.2473591842,-0.1948118344\C,-0.880 2652951,1.1735205175,-0.1408531614\N,-0.8106104649,-0.9626364393,1.035 2735128\O,1.679035699,-1.4931895184,-0.0135034252\O,1.8824892991,0.717 7563212,-0.388626536\O,-2.3016711143,1.066301152,-0.2125697136\H,-0.67 48281402,-0.7181744341,-1.1074926364\H,-0.4714170897,1.7341443907,-0.9 912360615\H,-0.557396566,1.6632653406,0.7876963747\H,-1.8266397581,-0. 8941321333,1.0509561368\H,-0.5672808219,-1.9483255115,0.9704644768\H,2 .6501295378,-1.40258663,-0.0459835525\H,-2.676723123,1.9401092615,-0.0 303232164\\Version=IA64L-G03RevC.02\State=1-A\HF=-398.9409791\RMSD=5.0 57e-09\RMSF=2.288e-05\Dipole=-0.2696913,-0.1999071,-0.1392037\PG=C01 [ X(C3H7N1O3)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:48:09 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-23305.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23833. 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 17-May-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 ------------------------------------------------- -------------- DL_serine_3982 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.3437031496,-0.2532928078,-0.1582347897 C,0,1.1772348021,-0.2473591842,-0.1948118344 C,0,-0.8802652951,1.1735205175,-0.1408531614 N,0,-0.8106104649,-0.9626364393,1.0352735128 O,0,1.679035699,-1.4931895184,-0.0135034252 O,0,1.8824892991,0.7177563212,-0.388626536 O,0,-2.3016711143,1.066301152,-0.2125697136 H,0,-0.6748281402,-0.7181744341,-1.1074926364 H,0,-0.4714170897,1.7341443907,-0.9912360615 H,0,-0.557396566,1.6632653406,0.7876963747 H,0,-1.8266397581,-0.8941321333,1.0509561368 H,0,-0.5672808219,-1.9483255115,0.9704644768 H,0,2.6501295378,-1.40258663,-0.0459835525 H,0,-2.676723123,1.9401092615,-0.0303232164 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521389 0.000000 3 C 1.524466 2.501023 0.000000 4 N 1.464798 2.444639 2.439527 0.000000 5 O 2.376923 1.355275 3.698322 2.753136 0.000000 6 O 2.439662 1.210948 2.811036 3.479080 2.251753 7 O 2.361762 3.718710 1.427247 2.810153 4.736734 8 H 1.107632 2.117732 2.134269 2.160936 2.708899 9 H 2.158728 2.697907 1.097546 3.390342 3.999512 10 H 2.147940 2.761296 1.098316 2.649674 3.950539 11 H 2.017900 3.315647 2.567337 1.018457 3.712372 12 H 2.048679 2.700831 3.328499 1.017346 2.494249 13 H 3.208818 1.877796 4.371386 3.652314 0.975852 14 H 3.204740 4.434531 1.956307 3.611621 5.546211 6 7 8 9 10 6 O 0.000000 7 O 4.202342 0.000000 8 H 3.019692 2.575239 0.000000 9 H 2.633830 2.098134 2.463485 0.000000 10 H 2.868931 2.097473 3.045782 1.782419 0.000000 11 H 4.292810 2.380221 2.452862 3.593747 2.867153 12 H 3.867363 3.673643 2.417177 4.173493 3.616226 13 H 2.280906 5.535656 3.556763 4.525112 4.514720 14 H 4.733809 0.968204 3.497764 2.414363 2.288524 11 12 13 14 11 H 0.000000 12 H 1.644320 0.000000 13 H 4.637161 3.418000 0.000000 14 H 3.150354 4.535554 6.288817 0.000000 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205996 0.276446 0.297440 2 6 0 1.180347 -0.298955 0.049264 3 6 0 -1.278623 -0.722723 -0.121047 4 7 0 -0.374072 1.516919 -0.463224 5 8 0 2.142087 0.639033 0.228164 6 8 0 1.434946 -1.446574 -0.241504 7 8 0 -2.529918 -0.141205 0.243824 8 1 0 -0.293133 0.413643 1.393083 9 1 0 -1.111905 -1.680930 0.387531 10 1 0 -1.208621 -0.886043 -1.204894 11 1 0 -1.329545 1.836782 -0.314857 12 1 0 0.252137 2.232836 -0.102230 13 1 0 2.992040 0.194893 0.047590 14 1 0 -3.233753 -0.668252 -0.161462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8538424 1.7899359 1.3842453 98 basis functions, 147 primitive gaussians, 98 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1727612289 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) 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) SCF Done: E(RPBE+HF-PBE) = -396.353126773 A.U. after 12 cycles Convg = 0.3616D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 98 NOA= 28 NOB= 28 NVA= 70 NVB= 70 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 C Isotropic = 154.3310 Anisotropy = 13.6305 XX= 162.5217 YX= -2.2788 ZX= 2.7687 XY= -2.3012 YY= 157.5620 ZY= -1.9378 XZ= -4.3185 YZ= -1.3947 ZZ= 142.9093 Eigenvalues: 142.6684 156.9067 163.4180 2 C Isotropic = 51.3548 Anisotropy = 88.1684 XX= -24.4665 YX= -20.8353 ZX= 4.2502 XY= -51.9498 YY= 71.0886 ZY= -8.1907 XZ= -3.1076 YZ= -9.2242 ZZ= 107.4423 Eigenvalues: -36.7832 80.7139 110.1337 3 C Isotropic = 146.2308 Anisotropy = 47.4827 XX= 172.6476 YX= -6.3675 ZX= -11.3762 XY= -14.0564 YY= 138.8054 ZY= 5.8032 XZ= -9.5670 YZ= 1.1066 ZZ= 127.2396 Eigenvalues: 124.8210 135.9855 177.8860 4 N Isotropic = 250.3427 Anisotropy = 37.6431 XX= 265.3183 YX= 12.8594 ZX= 10.2611 XY= 16.3987 YY= 253.2125 ZY= -11.0853 XZ= 22.0394 YZ= -27.0051 ZZ= 232.4971 Eigenvalues: 212.4827 263.1072 275.4381 5 O Isotropic = 161.7543 Anisotropy = 171.5848 XX= 164.6912 YX= 66.9929 ZX= 20.4067 XY= 186.0210 YY= 127.9507 ZY= -28.7503 XZ= 50.2214 YZ= -14.9388 ZZ= 192.6209 Eigenvalues: 9.8676 199.2510 276.1441 6 O Isotropic = -53.8627 Anisotropy = 542.9461 XX= -189.6484 YX= -19.9197 ZX= 24.5040 XY= -22.4717 YY= -247.1479 ZY= -127.6390 XZ= 29.4716 YZ= -134.0552 ZZ= 275.2083 Eigenvalues: -280.4231 -189.2663 308.1014 7 O Isotropic = 327.9380 Anisotropy = 89.2394 XX= 344.7260 YX= 29.6544 ZX= 14.7018 XY= 60.1383 YY= 314.7848 ZY= 17.1400 XZ= 18.8396 YZ= 23.4592 ZZ= 324.3033 Eigenvalues: 281.2067 315.1764 387.4310 8 H Isotropic = 28.1514 Anisotropy = 7.2864 XX= 25.5128 YX= 0.1869 ZX= 0.4180 XY= 0.5800 YY= 26.0440 ZY= -0.8315 XZ= -0.0845 YZ= -0.9159 ZZ= 32.8975 Eigenvalues: 25.2690 26.1763 33.0090 9 H Isotropic = 27.8509 Anisotropy = 7.4520 XX= 28.9013 YX= -1.9244 ZX= 0.4094 XY= -0.7023 YY= 31.8956 ZY= -2.2618 XZ= -1.2809 YZ= -2.4290 ZZ= 22.7559 Eigenvalues: 22.1087 28.6252 32.8189 10 H Isotropic = 28.0731 Anisotropy = 6.7634 XX= 28.5953 YX= -0.4271 ZX= -2.1616 XY= -0.7398 YY= 26.1057 ZY= 4.3915 XZ= -0.0675 YZ= 3.6700 ZZ= 29.5183 Eigenvalues: 23.4316 28.2057 32.5820 11 H Isotropic = 31.0276 Anisotropy = 14.6732 XX= 39.0090 YX= -3.9785 ZX= -0.8572 XY= -3.8489 YY= 32.2447 ZY= -1.9680 XZ= 0.5874 YZ= -0.7429 ZZ= 21.8292 Eigenvalues: 21.6308 30.6423 40.8098 12 H Isotropic = 31.6561 Anisotropy = 15.5589 XX= 32.9185 YX= 5.2035 ZX= 3.8376 XY= 6.5244 YY= 37.3516 ZY= 1.8174 XZ= 3.1393 YZ= 1.2918 ZZ= 24.6983 Eigenvalues: 23.3876 29.5520 42.0288 13 H Isotropic = 26.6759 Anisotropy = 13.0695 XX= 35.3181 YX= -1.9617 ZX= -1.0699 XY= 1.0235 YY= 20.0425 ZY= -1.2917 XZ= -0.5467 YZ= -0.8865 ZZ= 24.6670 Eigenvalues: 19.7728 24.8659 35.3889 14 H Isotropic = 32.6261 Anisotropy = 21.1050 XX= 41.5033 YX= 6.9714 ZX= 5.0394 XY= 6.2184 YY= 30.0109 ZY= 5.1830 XZ= 4.8186 YZ= 5.1070 ZZ= 26.3641 Eigenvalues: 22.7251 28.4571 46.6961 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16477 -19.11280 -19.10929 -14.28741 -10.31018 Alpha occ. eigenvalues -- -10.22119 -10.21570 -1.14884 -1.05743 -1.04848 Alpha occ. eigenvalues -- -0.91317 -0.76458 -0.68479 -0.59087 -0.54673 Alpha occ. eigenvalues -- -0.51626 -0.49090 -0.47940 -0.46296 -0.44557 Alpha occ. eigenvalues -- -0.40688 -0.39944 -0.38863 -0.33659 -0.32205 Alpha occ. eigenvalues -- -0.28646 -0.27004 -0.22840 Alpha virt. eigenvalues -- 0.02142 0.10302 0.12173 0.15264 0.17376 Alpha virt. eigenvalues -- 0.19978 0.20036 0.22146 0.24117 0.25742 Alpha virt. eigenvalues -- 0.27584 0.30947 0.36404 0.45395 0.70315 Alpha virt. eigenvalues -- 0.73638 0.74754 0.75808 0.79903 0.81535 Alpha virt. eigenvalues -- 0.83240 0.89689 0.93346 0.97278 1.00282 Alpha virt. eigenvalues -- 1.02007 1.04172 1.07347 1.08839 1.10924 Alpha virt. eigenvalues -- 1.19219 1.28618 1.32689 1.42111 1.47044 Alpha virt. eigenvalues -- 1.54345 1.57844 1.60362 1.62971 1.64751 Alpha virt. eigenvalues -- 1.67504 1.71018 1.73481 1.81638 1.99252 Alpha virt. eigenvalues -- 2.01715 2.05042 2.06633 2.10227 2.15825 Alpha virt. eigenvalues -- 2.18294 2.21228 2.26839 2.29655 2.30556 Alpha virt. eigenvalues -- 2.36556 2.47171 2.49862 2.60227 2.61265 Alpha virt. eigenvalues -- 2.63694 2.71631 2.77202 2.79753 2.84289 Alpha virt. eigenvalues -- 2.92848 2.97406 3.14926 3.29449 3.47177 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.208742 2 C 0.700590 3 C 0.023084 4 N -0.490908 5 O -0.476047 6 O -0.498401 7 O -0.491774 8 H 0.188091 9 H 0.146513 10 H 0.155699 11 H 0.205864 12 H 0.199860 13 H 0.284373 14 H 0.261798 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020652 2 C 0.700590 3 C 0.325296 4 N -0.085185 5 O -0.191674 6 O -0.498401 7 O -0.229975 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 828.3926 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3783 Y= 0.3675 Z= 0.6064 Tot= 0.8037 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C3H7N1O3\MILO\17-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\DL_serine_3982\\0,1\C, 0,-0.3437031496,-0.2532928078,-0.1582347897\C,0,1.1772348021,-0.247359 1842,-0.1948118344\C,0,-0.8802652951,1.1735205175,-0.1408531614\N,0,-0 .8106104649,-0.9626364393,1.0352735128\O,0,1.679035699,-1.4931895184,- 0.0135034252\O,0,1.8824892991,0.7177563212,-0.388626536\O,0,-2.3016711 143,1.066301152,-0.2125697136\H,0,-0.6748281402,-0.7181744341,-1.10749 26364\H,0,-0.4714170897,1.7341443907,-0.9912360615\H,0,-0.557396566,1. 6632653406,0.7876963747\H,0,-1.8266397581,-0.8941321333,1.0509561368\H ,0,-0.5672808219,-1.9483255115,0.9704644768\H,0,2.6501295378,-1.402586 63,-0.0459835525\H,0,-2.676723123,1.9401092615,-0.0303232164\\Version= IA64L-G03RevC.02\State=1-A\HF=-396.3531268\RMSD=3.616e-09\Dipole=-0.23 25445,-0.1448674,-0.1578813\PG=C01 [X(C3H7N1O3)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 20.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:48:40 2006.