Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9912.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9913. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- L_serine_3365 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.5637 -0.0101 -0.4843 C 0.0925 -0.0111 -0.4572 C -0.3914 1.3588 -0.5116 O -0.1124 2.0762 -1.4617 C -0.396 -0.8412 0.7591 O 0.0722 -2.185 0.7299 O -1.0956 1.8558 0.363 H 1.8563 0.431 -1.3593 H 1.868 -0.9848 -0.5353 H -0.2487 -0.5206 -1.3629 H -1.4876 -0.8791 0.774 H -0.0546 -0.3877 1.6925 H -0.2846 -2.5885 1.5498 H -1.3818 2.6862 0.304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 estimate D2E/DX2 ! ! R2 R(1,8) 1.0226 estimate D2E/DX2 ! ! R3 R(1,9) 1.0224 estimate D2E/DX2 ! ! R4 R(2,3) 1.4539 estimate D2E/DX2 ! ! R5 R(2,5) 1.5515 estimate D2E/DX2 ! ! R6 R(2,10) 1.0938 estimate D2E/DX2 ! ! R7 R(3,4) 1.2228 estimate D2E/DX2 ! ! R8 R(3,7) 1.2279 estimate D2E/DX2 ! ! R9 R(5,6) 1.4233 estimate D2E/DX2 ! ! R10 R(5,11) 1.0924 estimate D2E/DX2 ! ! R11 R(5,12) 1.0925 estimate D2E/DX2 ! ! R12 R(6,13) 0.981 estimate D2E/DX2 ! ! R13 R(7,14) 0.8803 estimate D2E/DX2 ! ! A1 A(2,1,8) 107.5851 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.3292 estimate D2E/DX2 ! ! A3 A(8,1,9) 106.4618 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.3568 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.2451 estimate D2E/DX2 ! ! A6 A(1,2,10) 107.2755 estimate D2E/DX2 ! ! A7 A(3,2,5) 115.3833 estimate D2E/DX2 ! ! A8 A(3,2,10) 107.7045 estimate D2E/DX2 ! ! A9 A(5,2,10) 107.5606 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3938 estimate D2E/DX2 ! ! A11 A(2,3,7) 123.0651 estimate D2E/DX2 ! ! A12 A(4,3,7) 116.539 estimate D2E/DX2 ! ! A13 A(2,5,6) 112.674 estimate D2E/DX2 ! ! A14 A(2,5,11) 110.1146 estimate D2E/DX2 ! ! A15 A(2,5,12) 110.4458 estimate D2E/DX2 ! ! A16 A(6,5,11) 107.232 estimate D2E/DX2 ! ! A17 A(6,5,12) 107.8578 estimate D2E/DX2 ! ! A18 A(11,5,12) 108.3632 estimate D2E/DX2 ! ! A19 A(5,6,13) 104.569 estimate D2E/DX2 ! ! A20 A(3,7,14) 121.366 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -60.4661 estimate D2E/DX2 ! ! D2 D(8,1,2,5) 172.3844 estimate D2E/DX2 ! ! D3 D(8,1,2,10) 56.0732 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -174.6894 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 58.161 estimate D2E/DX2 ! ! D6 D(9,1,2,10) -58.1501 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 59.7047 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -120.8447 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -176.6963 estimate D2E/DX2 ! ! D10 D(5,2,3,7) 2.7543 estimate D2E/DX2 ! ! D11 D(10,2,3,4) -56.5622 estimate D2E/DX2 ! ! D12 D(10,2,3,7) 122.8883 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -58.4604 estimate D2E/DX2 ! ! D14 D(1,2,5,11) -178.1245 estimate D2E/DX2 ! ! D15 D(1,2,5,12) 62.2325 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 177.8818 estimate D2E/DX2 ! ! D17 D(3,2,5,11) 58.2178 estimate D2E/DX2 ! ! D18 D(3,2,5,12) -61.4253 estimate D2E/DX2 ! ! D19 D(10,2,5,6) 57.6691 estimate D2E/DX2 ! ! D20 D(10,2,5,11) -61.995 estimate D2E/DX2 ! ! D21 D(10,2,5,12) 178.362 estimate D2E/DX2 ! ! D22 D(2,3,7,14) -179.4848 estimate D2E/DX2 ! ! D23 D(4,3,7,14) -0.0145 estimate D2E/DX2 ! ! D24 D(2,5,6,13) 178.7849 estimate D2E/DX2 ! ! D25 D(11,5,6,13) -59.8964 estimate D2E/DX2 ! ! D26 D(12,5,6,13) 56.621 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 N 0.000000 2 C 1.471450 0.000000 3 C 2.386849 1.453872 0.000000 4 O 2.849082 2.325473 1.222781 0.000000 5 C 2.465197 1.551478 2.540610 3.677445 0.000000 6 O 2.903282 2.476986 3.783486 4.795312 1.423328 7 O 3.357287 2.360005 1.227938 2.084416 2.814275 8 H 1.022648 2.029834 2.575182 2.567674 3.343496 9 H 1.022370 2.026473 3.255443 3.761638 2.611855 10 H 2.077821 1.093755 2.068144 2.602251 2.151131 11 H 3.413050 2.183116 2.804036 3.952636 1.092359 12 H 2.738601 2.187390 2.832270 4.002889 1.092452 13 H 3.768544 3.288350 4.454431 5.555017 1.921113 14 H 4.070310 3.166767 1.846100 2.258578 3.690727 6 7 8 9 10 6 O 0.000000 7 O 4.222137 0.000000 8 H 3.793577 3.702713 0.000000 9 H 2.503220 4.202247 1.638170 0.000000 10 H 2.693142 3.056673 2.310104 2.319660 0.000000 11 H 2.034772 2.793253 4.177200 3.603539 2.495944 12 H 2.042783 2.807943 3.692600 3.002667 3.064442 13 H 0.980997 4.670976 4.707833 3.398997 3.572299 14 H 5.101382 0.880316 4.282264 4.974120 3.787616 11 12 13 14 11 H 0.000000 12 H 1.771611 0.000000 13 H 2.229602 2.217382 0.000000 14 H 3.597702 3.624673 5.529767 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 7 0 -0.375146 1.526990 -0.545513 2 6 0 -0.157589 0.325968 0.276303 3 6 0 1.206106 -0.143309 0.092291 4 8 0 2.152059 0.580700 0.368293 5 6 0 -1.266374 -0.713873 -0.034199 6 8 0 -2.574935 -0.210305 0.210649 7 8 0 1.477767 -1.264281 -0.328960 8 1 0 0.286897 2.240345 -0.231456 9 1 0 -1.308655 1.881306 -0.325829 10 1 0 -0.268423 0.624033 1.322808 11 1 0 -1.137631 -1.598929 0.592977 12 1 0 -1.216942 -1.023480 -1.080694 13 1 0 -3.173390 -0.946101 -0.039970 14 1 0 2.312175 -1.527731 -0.425467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9886362 1.7578334 1.3963956 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.4582823221 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) = -398.898062613 A.U. after 14 cycles Convg = 0.3932D-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 -- -19.20401 -19.15235 -19.11134 -14.31337 -10.31286 Alpha occ. eigenvalues -- -10.23777 -10.22876 -1.16873 -1.02398 -1.00397 Alpha occ. eigenvalues -- -0.88863 -0.76259 -0.69528 -0.63157 -0.53678 Alpha occ. eigenvalues -- -0.50679 -0.48730 -0.48032 -0.46038 -0.43888 Alpha occ. eigenvalues -- -0.41287 -0.40492 -0.37141 -0.33716 -0.30527 Alpha occ. eigenvalues -- -0.27255 -0.26016 -0.23754 Alpha virt. eigenvalues -- 0.01281 0.06038 0.08528 0.11127 0.14039 Alpha virt. eigenvalues -- 0.16036 0.16364 0.18508 0.20171 0.21397 Alpha virt. eigenvalues -- 0.26253 0.29330 0.35190 0.42065 0.53314 Alpha virt. eigenvalues -- 0.54549 0.56895 0.57989 0.61596 0.63378 Alpha virt. eigenvalues -- 0.67453 0.68950 0.71484 0.74464 0.75713 Alpha virt. eigenvalues -- 0.80320 0.81643 0.83799 0.85321 0.87373 Alpha virt. eigenvalues -- 0.88518 0.91256 0.92339 0.94055 0.97208 Alpha virt. eigenvalues -- 0.98694 1.00761 1.01388 1.04038 1.08912 Alpha virt. eigenvalues -- 1.10363 1.13376 1.21052 1.27790 1.33192 Alpha virt. eigenvalues -- 1.39394 1.41311 1.45592 1.50040 1.61147 Alpha virt. eigenvalues -- 1.62946 1.66897 1.68573 1.71069 1.74505 Alpha virt. eigenvalues -- 1.78117 1.80358 1.85514 1.87038 1.89932 Alpha virt. eigenvalues -- 1.93277 1.98649 2.05056 2.07293 2.08995 Alpha virt. eigenvalues -- 2.13742 2.15944 2.19325 2.27592 2.32656 Alpha virt. eigenvalues -- 2.34227 2.36394 2.43659 2.44131 2.52950 Alpha virt. eigenvalues -- 2.63794 2.66631 2.67534 2.78172 2.84056 Alpha virt. eigenvalues -- 2.86555 2.96241 3.07130 3.19996 3.72915 Alpha virt. eigenvalues -- 3.81984 3.93758 4.20138 4.26491 4.35897 Alpha virt. eigenvalues -- 4.64794 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.724303 2 C -0.082069 3 C 0.574200 4 O -0.512200 5 C -0.022211 6 O -0.631035 7 O -0.481197 8 H 0.313332 9 H 0.318414 10 H 0.165488 11 H 0.125790 12 H 0.140838 13 H 0.398960 14 H 0.415993 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.092557 2 C 0.083419 3 C 0.574200 4 O -0.512200 5 C 0.244417 6 O -0.232075 7 O -0.065203 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): = 827.8789 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1379 Y= -2.7925 Z= 0.1327 Tot= 3.0184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137362297 RMS 0.026458262 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 0.00747 0.01376 0.01383 0.01989 Eigenvalues --- 0.03968 0.04308 0.04742 0.04855 0.05192 Eigenvalues --- 0.05614 0.06923 0.11760 0.13973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17754 0.18859 Eigenvalues --- 0.22067 0.25000 0.25000 0.27526 0.34382 Eigenvalues --- 0.34531 0.34541 0.35567 0.37742 0.41963 Eigenvalues --- 0.43918 0.43962 0.51192 0.76858 0.91951 Eigenvalues --- 0.941621000.000001000.000001000.000001000.00000 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=6.071D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.541D-01. Angle between NR and scaled steps= 35.30 degrees. Angle between quadratic step and forces= 27.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05120887 RMS(Int)= 0.00166432 Iteration 2 RMS(Cart)= 0.00261213 RMS(Int)= 0.00033132 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00033130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78064 0.00400 0.00000 0.00785 0.00785 2.78849 R2 1.93252 -0.00283 0.00000 -0.00478 -0.00478 1.92775 R3 1.93200 -0.00295 0.00000 -0.00498 -0.00498 1.92702 R4 2.74742 0.03654 0.00000 0.06874 0.06874 2.81617 R5 2.93187 -0.01669 0.00000 -0.03887 -0.03887 2.89300 R6 2.06690 0.00626 0.00000 0.01257 0.01257 2.07947 R7 2.31072 0.02177 0.00000 0.01987 0.01987 2.33059 R8 2.32047 0.13736 0.00000 0.12795 0.12795 2.44841 R9 2.68970 0.00644 0.00000 0.01122 0.01122 2.70092 R10 2.06426 0.00552 0.00000 0.01104 0.01104 2.07530 R11 2.06444 0.00467 0.00000 0.00936 0.00936 2.07379 R12 1.85382 -0.01212 0.00000 -0.01820 -0.01820 1.83562 R13 1.66356 0.11652 0.00000 0.12629 0.12629 1.78985 A1 1.87771 0.00033 0.00000 0.00177 0.00177 1.87948 A2 1.87325 -0.00081 0.00000 -0.00187 -0.00187 1.87138 A3 1.85811 0.00150 0.00000 0.00646 0.00646 1.86457 A4 1.90864 -0.00327 0.00000 -0.01192 -0.01192 1.89671 A5 1.90669 -0.00075 0.00000 -0.00264 -0.00272 1.90397 A6 1.87231 0.00703 0.00000 0.03174 0.03176 1.90407 A7 2.01382 0.00101 0.00000 -0.00116 -0.00124 2.01258 A8 1.87980 -0.00217 0.00000 -0.00972 -0.00967 1.87013 A9 1.87729 -0.00123 0.00000 -0.00323 -0.00333 1.87396 A10 2.10127 -0.00810 0.00000 -0.02005 -0.02005 2.08121 A11 2.14789 -0.03939 0.00000 -0.09748 -0.09748 2.05041 A12 2.03399 0.04750 0.00000 0.11756 0.11755 2.15154 A13 1.96653 -0.02587 0.00000 -0.06929 -0.06931 1.89723 A14 1.92186 0.00045 0.00000 -0.00481 -0.00435 1.91751 A15 1.92764 -0.00066 0.00000 -0.00955 -0.00923 1.91842 A16 1.87155 0.01418 0.00000 0.04413 0.04340 1.91496 A17 1.88247 0.01411 0.00000 0.04246 0.04149 1.92396 A18 1.89129 -0.00086 0.00000 0.00141 0.00056 1.89185 A19 1.82507 0.00761 0.00000 0.02424 0.02424 1.84932 A20 2.11824 -0.03420 0.00000 -0.10888 -0.10888 2.00936 D1 -1.05533 0.00049 0.00000 0.00060 0.00066 -1.05467 D2 3.00867 0.00204 0.00000 0.01233 0.01235 3.02103 D3 0.97866 0.00006 0.00000 0.00027 0.00019 0.97885 D4 -3.04891 -0.00102 0.00000 -0.00682 -0.00676 -3.05566 D5 1.01510 0.00054 0.00000 0.00491 0.00493 1.02004 D6 -1.01491 -0.00144 0.00000 -0.00715 -0.00723 -1.02214 D7 1.04204 0.00191 0.00000 0.00843 0.00846 1.05050 D8 -2.10914 0.00272 0.00000 0.01285 0.01282 -2.09632 D9 -3.08393 -0.00097 0.00000 -0.00551 -0.00547 -3.08940 D10 0.04807 -0.00017 0.00000 -0.00109 -0.00111 0.04696 D11 -0.98720 -0.00349 0.00000 -0.01753 -0.01751 -1.00470 D12 2.14481 -0.00268 0.00000 -0.01311 -0.01315 2.13166 D13 -1.02033 -0.00362 0.00000 -0.01696 -0.01702 -1.03735 D14 -3.10886 -0.00485 0.00000 -0.02394 -0.02412 -3.13298 D15 1.08616 -0.00366 0.00000 -0.01658 -0.01631 1.06985 D16 3.10462 0.00059 0.00000 0.00185 0.00179 3.10642 D17 1.01609 -0.00064 0.00000 -0.00513 -0.00531 1.01078 D18 -1.07207 0.00056 0.00000 0.00224 0.00250 -1.06957 D19 1.00652 0.00362 0.00000 0.01741 0.01732 1.02383 D20 -1.08202 0.00239 0.00000 0.01042 0.01022 -1.07180 D21 3.11300 0.00359 0.00000 0.01779 0.01803 3.13103 D22 -3.13260 -0.00041 0.00000 -0.00262 -0.00271 -3.13531 D23 -0.00025 0.00010 0.00000 0.00099 0.00108 0.00083 D24 3.12038 -0.00102 0.00000 -0.00513 -0.00513 3.11526 D25 -1.04539 -0.00682 0.00000 -0.02398 -0.02532 -1.07071 D26 0.98822 0.00663 0.00000 0.02192 0.02326 1.01148 Item Value Threshold Converged? Maximum Force 0.137362 0.002500 NO RMS Force 0.026458 0.001667 NO Maximum Displacement 0.128744 0.010000 NO RMS Displacement 0.050974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475605 0.000000 3 C 2.409651 1.490250 0.000000 4 O 2.863016 2.353223 1.233294 0.000000 5 C 2.449219 1.530910 2.552532 3.687195 0.000000 6 O 2.822617 2.406191 3.767074 4.756325 1.429265 7 O 3.382925 2.383583 1.295645 2.225555 2.753303 8 H 1.020121 2.032904 2.589040 2.570724 3.325062 9 H 1.019737 2.026896 3.281085 3.774995 2.599422 10 H 2.109669 1.100408 2.097354 2.625453 2.135519 11 H 3.404109 2.166182 2.803816 3.958150 1.098204 12 H 2.706746 2.166244 2.829309 4.002630 1.097403 13 H 3.686033 3.235198 4.470009 5.549072 1.936428 14 H 4.129981 3.231301 1.902100 2.380823 3.699475 6 7 8 9 10 6 O 0.000000 7 O 4.163525 0.000000 8 H 3.702956 3.756727 0.000000 9 H 2.411862 4.213777 1.637975 0.000000 10 H 2.613181 3.087604 2.345485 2.354249 0.000000 11 H 2.075584 2.702861 4.165645 3.602693 2.473076 12 H 2.081362 2.713856 3.657238 2.975356 3.053203 13 H 0.971367 4.637963 4.616179 3.283769 3.498225 14 H 5.110063 0.947146 4.356451 5.028529 3.854117 11 12 13 14 11 H 0.000000 12 H 1.780721 0.000000 13 H 2.299347 2.285005 0.000000 14 H 3.578502 3.602807 5.573602 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 7 0 -0.418004 1.497033 -0.581325 2 6 0 -0.177906 0.320578 0.276415 3 6 0 1.235915 -0.116875 0.101512 4 8 0 2.147572 0.665740 0.379735 5 6 0 -1.234921 -0.744439 -0.027138 6 8 0 -2.528199 -0.192956 0.229956 7 8 0 1.439953 -1.319323 -0.335735 8 1 0 0.221265 2.233845 -0.282844 9 1 0 -1.362264 1.827298 -0.383431 10 1 0 -0.299155 0.612741 1.330377 11 1 0 -1.073262 -1.623272 0.611274 12 1 0 -1.158110 -1.059212 -1.075618 13 1 0 -3.165668 -0.889680 0.002443 14 1 0 2.350092 -1.564222 -0.429320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8015823 1.7851379 1.4061532 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.0780537643 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) = -398.931483470 A.U. after 13 cycles Convg = 0.2800D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040499338 RMS 0.008330050 Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00747 0.01376 0.01383 0.02067 Eigenvalues --- 0.03968 0.04416 0.04836 0.05174 0.05191 Eigenvalues --- 0.05796 0.06871 0.11305 0.13676 0.15397 Eigenvalues --- 0.16000 0.16000 0.16001 0.17611 0.18708 Eigenvalues --- 0.21882 0.24479 0.27315 0.29379 0.34379 Eigenvalues --- 0.34535 0.34580 0.35602 0.37054 0.42025 Eigenvalues --- 0.43917 0.43960 0.51194 0.69947 0.84864 Eigenvalues --- 1.003501000.000001000.000001000.000001000.00000 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: 1.38278 -0.38278 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.06961490 RMS(Int)= 0.00385663 Iteration 2 RMS(Cart)= 0.00460400 RMS(Int)= 0.00033219 Iteration 3 RMS(Cart)= 0.00001849 RMS(Int)= 0.00033195 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033195 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78849 -0.00057 0.00261 -0.00501 -0.00241 2.78608 R2 1.92775 -0.00089 -0.00159 -0.00068 -0.00227 1.92548 R3 1.92702 -0.00101 -0.00165 -0.00094 -0.00259 1.92443 R4 2.81617 0.01611 0.02282 0.02466 0.04748 2.86364 R5 2.89300 -0.00463 -0.01290 -0.00320 -0.01611 2.87689 R6 2.07947 0.00230 0.00417 0.00301 0.00718 2.08665 R7 2.33059 -0.02068 0.00659 -0.03238 -0.02579 2.30480 R8 2.44841 0.04050 0.04247 0.01369 0.05616 2.50457 R9 2.70092 -0.00009 0.00372 -0.00444 -0.00072 2.70020 R10 2.07530 0.00115 0.00367 -0.00040 0.00327 2.07858 R11 2.07379 0.00092 0.00311 -0.00054 0.00257 2.07636 R12 1.83562 -0.00288 -0.00604 -0.00037 -0.00641 1.82921 R13 1.78985 0.02653 0.04192 0.00139 0.04332 1.83316 A1 1.87948 0.00068 0.00059 0.00799 0.00855 1.88804 A2 1.87138 -0.00074 -0.00062 -0.00049 -0.00113 1.87025 A3 1.86457 0.00103 0.00215 0.01337 0.01546 1.88004 A4 1.89671 -0.00336 -0.00396 -0.02691 -0.03076 1.86595 A5 1.90397 -0.00011 -0.00090 0.00032 -0.00125 1.90272 A6 1.90407 0.00490 0.01054 0.05787 0.06822 1.97229 A7 2.01258 0.00167 -0.00041 -0.00485 -0.00560 2.00698 A8 1.87013 -0.00182 -0.00321 -0.02571 -0.02842 1.84171 A9 1.87396 -0.00091 -0.00110 0.00422 0.00228 1.87624 A10 2.08121 0.01045 -0.00666 0.05928 0.05258 2.13380 A11 2.05041 -0.01174 -0.03236 -0.01197 -0.04436 2.00606 A12 2.15154 0.00129 0.03902 -0.04724 -0.00826 2.14329 A13 1.89723 -0.01017 -0.02301 -0.02337 -0.04642 1.85081 A14 1.91751 0.00088 -0.00144 0.00340 0.00233 1.91984 A15 1.91842 -0.00005 -0.00306 -0.00463 -0.00752 1.91090 A16 1.91496 0.00496 0.01441 0.01176 0.02568 1.94063 A17 1.92396 0.00498 0.01377 0.00872 0.02160 1.94556 A18 1.89185 -0.00048 0.00018 0.00437 0.00397 1.89582 A19 1.84932 0.00500 0.00805 0.02366 0.03170 1.88102 A20 2.00936 -0.02183 -0.03614 -0.10157 -0.13771 1.87165 D1 -1.05467 0.00095 0.00022 0.00274 0.00337 -1.05130 D2 3.02103 0.00122 0.00410 0.02691 0.03128 3.05231 D3 0.97885 -0.00039 0.00006 -0.01102 -0.01160 0.96726 D4 -3.05566 -0.00021 -0.00224 -0.01639 -0.01825 -3.07392 D5 1.02004 0.00005 0.00164 0.00778 0.00966 1.02970 D6 -1.02214 -0.00156 -0.00240 -0.03015 -0.03322 -1.05536 D7 1.05050 0.00088 0.00281 -0.01341 -0.01063 1.03987 D8 -2.09632 0.00130 0.00425 -0.00027 0.00408 -2.09224 D9 -3.08940 -0.00071 -0.00182 -0.03742 -0.03920 -3.12860 D10 0.04696 -0.00029 -0.00037 -0.02427 -0.02449 0.02247 D11 -1.00470 -0.00213 -0.00581 -0.05352 -0.05950 -1.06421 D12 2.13166 -0.00172 -0.00436 -0.04037 -0.04480 2.08686 D13 -1.03735 -0.00293 -0.00565 -0.14543 -0.15116 -1.18850 D14 -3.13298 -0.00327 -0.00801 -0.14749 -0.15559 2.99462 D15 1.06985 -0.00320 -0.00542 -0.15211 -0.15726 0.91259 D16 3.10642 0.00039 0.00060 -0.10682 -0.10628 3.00014 D17 1.01078 0.00005 -0.00176 -0.10888 -0.11071 0.90008 D18 -1.06957 0.00013 0.00083 -0.11350 -0.11238 -1.18195 D19 1.02383 0.00232 0.00575 -0.07416 -0.06861 0.95522 D20 -1.07180 0.00198 0.00339 -0.07623 -0.07304 -1.14484 D21 3.13103 0.00205 0.00598 -0.08084 -0.07472 3.05632 D22 -3.13531 -0.00042 -0.00090 -0.01164 -0.01237 3.13551 D23 0.00083 0.00004 0.00036 0.00243 0.00263 0.00346 D24 3.11526 -0.00080 -0.00170 -0.02802 -0.02971 3.08554 D25 -1.07071 -0.00297 -0.00841 -0.03111 -0.04044 -1.11115 D26 1.01148 0.00261 0.00772 -0.01299 -0.00436 1.00712 Item Value Threshold Converged? Maximum Force 0.040499 0.002500 NO RMS Force 0.008330 0.001667 NO Maximum Displacement 0.225000 0.010000 NO RMS Displacement 0.070184 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474331 0.000000 3 C 2.402038 1.515374 0.000000 4 O 2.883622 2.399333 1.219649 0.000000 5 C 2.440104 1.522387 2.561903 3.702334 0.000000 6 O 2.854736 2.358333 3.748016 4.749881 1.428884 7 O 3.374651 2.397212 1.325362 2.235065 2.723371 8 H 1.018920 2.036927 2.575237 2.596261 3.319711 9 H 1.018364 2.023988 3.282161 3.810356 2.594670 10 H 2.159939 1.104207 2.100286 2.681697 2.132592 11 H 3.394278 2.161685 2.763233 3.933142 1.099935 12 H 2.619774 2.154283 2.877012 4.026471 1.098763 13 H 3.692775 3.207002 4.484245 5.565285 1.955288 14 H 4.078339 3.219180 1.860003 2.275692 3.691722 6 7 8 9 10 6 O 0.000000 7 O 4.122536 0.000000 8 H 3.716415 3.758012 0.000000 9 H 2.459101 4.203572 1.645247 0.000000 10 H 2.526694 3.074677 2.407940 2.423322 0.000000 11 H 2.094701 2.566691 4.165256 3.630943 2.500694 12 H 2.097238 2.767154 3.582260 2.857591 3.047681 13 H 0.967976 4.634636 4.610921 3.277393 3.435355 14 H 5.083497 0.970068 4.291203 4.985302 3.809488 11 12 13 14 11 H 0.000000 12 H 1.785780 0.000000 13 H 2.359114 2.326024 0.000000 14 H 3.485642 3.688766 5.603448 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 7 0 0.399867 1.504998 0.592126 2 6 0 0.208832 0.327646 -0.274477 3 6 0 -1.236252 -0.102226 -0.121832 4 8 0 -2.167488 0.637172 -0.393187 5 6 0 1.237548 -0.732159 0.094603 6 8 0 2.506270 -0.204333 -0.297129 7 8 0 -1.407449 -1.333516 0.337733 8 1 0 -0.236141 2.236809 0.278846 9 1 0 1.351177 1.836481 0.443152 10 1 0 0.337482 0.555945 -1.347138 11 1 0 1.016954 -1.670908 -0.434496 12 1 0 1.197170 -0.921182 1.176231 13 1 0 3.186187 -0.838063 -0.026803 14 1 0 -2.363316 -1.488211 0.396226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7594459 1.7882967 1.4137299 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7190836257 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) = -398.938343026 A.U. after 14 cycles Convg = 0.8743D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020138013 RMS 0.003084270 Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00250 0.00747 0.01353 0.01382 0.02035 Eigenvalues --- 0.03967 0.04678 0.04740 0.05243 0.05484 Eigenvalues --- 0.05890 0.06844 0.10980 0.13411 0.15203 Eigenvalues --- 0.16000 0.16001 0.16272 0.17387 0.18385 Eigenvalues --- 0.21906 0.24168 0.27372 0.29438 0.34339 Eigenvalues --- 0.34535 0.34610 0.35349 0.36308 0.42029 Eigenvalues --- 0.43917 0.43972 0.51245 0.62894 0.83375 Eigenvalues --- 1.002451000.000001000.000001000.000001000.00000 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: 1.04122 0.08207 -0.12330 Cosine: 0.888 > 0.840 Length: 0.977 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08037770 RMS(Int)= 0.00349146 Iteration 2 RMS(Cart)= 0.00484735 RMS(Int)= 0.00011809 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00011790 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78608 -0.00222 0.00087 -0.00791 -0.00704 2.77905 R2 1.92548 -0.00009 -0.00068 0.00005 -0.00064 1.92484 R3 1.92443 0.00035 -0.00072 0.00107 0.00035 1.92478 R4 2.86364 0.00449 0.01043 0.01041 0.02085 2.88449 R5 2.87689 0.00082 -0.00546 0.00624 0.00078 2.87767 R6 2.08665 0.00043 0.00185 0.00069 0.00253 2.08918 R7 2.30480 -0.00837 0.00139 -0.01533 -0.01394 2.29086 R8 2.50457 0.02014 0.01809 0.01661 0.03470 2.53928 R9 2.70020 -0.00054 0.00135 -0.00289 -0.00154 2.69866 R10 2.07858 -0.00055 0.00150 -0.00266 -0.00117 2.07741 R11 2.07636 -0.00030 0.00126 -0.00177 -0.00051 2.07586 R12 1.82921 0.00056 -0.00251 0.00244 -0.00007 1.82914 R13 1.83316 0.00624 0.01736 0.00024 0.01760 1.85076 A1 1.88804 0.00131 0.00057 0.01005 0.01059 1.89863 A2 1.87025 0.00078 -0.00028 0.00584 0.00553 1.87577 A3 1.88004 -0.00072 0.00143 -0.00212 -0.00076 1.87928 A4 1.86595 -0.00072 -0.00274 -0.00409 -0.00682 1.85913 A5 1.90272 0.00103 -0.00039 0.00647 0.00599 1.90871 A6 1.97229 -0.00014 0.00673 -0.00110 0.00563 1.97792 A7 2.00698 -0.00007 -0.00038 0.00161 0.00117 2.00815 A8 1.84171 0.00055 -0.00236 0.00302 0.00073 1.84243 A9 1.87624 -0.00067 -0.00032 -0.00603 -0.00648 1.86976 A10 2.13380 0.00133 -0.00030 0.01632 0.01598 2.14977 A11 2.00606 -0.00136 -0.01385 0.00209 -0.01180 1.99426 A12 2.14329 0.00004 0.01415 -0.01827 -0.00416 2.13913 A13 1.85081 -0.00064 -0.01046 0.00067 -0.00984 1.84096 A14 1.91984 0.00081 -0.00044 0.01063 0.01036 1.93020 A15 1.91090 -0.00077 -0.00145 -0.00779 -0.00920 1.90170 A16 1.94063 0.00041 0.00641 0.00332 0.00954 1.95017 A17 1.94556 0.00022 0.00601 -0.00754 -0.00199 1.94358 A18 1.89582 -0.00003 0.00023 0.00076 0.00078 1.89660 A19 1.88102 0.00065 0.00430 0.00477 0.00906 1.89009 A20 1.87165 -0.00191 -0.01910 -0.01408 -0.03318 1.83847 D1 -1.05130 0.00015 0.00022 0.00980 0.01010 -1.04120 D2 3.05231 0.00006 0.00281 0.00647 0.00935 3.06166 D3 0.96726 0.00029 -0.00045 0.01034 0.00979 0.97705 D4 -3.07392 -0.00007 -0.00159 0.00422 0.00268 -3.07124 D5 1.02970 -0.00016 0.00101 0.00089 0.00192 1.03162 D6 -1.05536 0.00007 -0.00226 0.00476 0.00237 -1.05299 D7 1.03987 -0.00055 0.00060 -0.02504 -0.02439 1.01548 D8 -2.09224 -0.00087 0.00175 -0.04208 -0.04037 -2.13262 D9 -3.12860 0.00019 -0.00229 -0.01876 -0.02099 3.13360 D10 0.02247 -0.00013 -0.00115 -0.03580 -0.03697 -0.01450 D11 -1.06421 -0.00031 -0.00461 -0.02328 -0.02786 -1.09207 D12 2.08686 -0.00063 -0.00347 -0.04032 -0.04385 2.04301 D13 -1.18850 0.00064 -0.00833 0.16328 0.15490 -1.03360 D14 2.99462 0.00010 -0.00939 0.15311 0.14368 3.13830 D15 0.91259 0.00011 -0.00849 0.15048 0.14213 1.05472 D16 3.00014 0.00086 -0.00416 0.16272 0.15850 -3.12455 D17 0.90008 0.00031 -0.00522 0.15254 0.14728 1.04735 D18 -1.18195 0.00032 -0.00432 0.14992 0.14573 -1.03623 D19 0.95522 0.00067 -0.00069 0.16212 0.16133 1.11655 D20 -1.14484 0.00013 -0.00175 0.15194 0.15011 -0.99473 D21 3.05632 0.00014 -0.00086 0.14932 0.14856 -3.07831 D22 3.13551 0.00004 -0.00084 0.00500 0.00402 3.13953 D23 0.00346 -0.00029 0.00024 -0.01236 -0.01198 -0.00853 D24 3.08554 -0.00104 -0.00186 -0.03852 -0.04036 3.04519 D25 -1.11115 -0.00023 -0.00479 -0.02347 -0.02864 -1.13979 D26 1.00712 0.00017 0.00269 -0.02540 -0.02235 0.98477 Item Value Threshold Converged? Maximum Force 0.020138 0.002500 NO RMS Force 0.003084 0.001667 NO Maximum Displacement 0.258568 0.010000 NO RMS Displacement 0.080437 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470608 0.000000 3 C 2.401918 1.526406 0.000000 4 O 2.882721 2.413399 1.212271 0.000000 5 C 2.442629 1.522800 2.572511 3.710449 0.000000 6 O 2.753904 2.349279 3.757166 4.759340 1.428070 7 O 3.400367 2.412709 1.343727 2.242480 2.727982 8 H 1.018583 2.040793 2.574923 2.599121 3.325925 9 H 1.018550 2.024765 3.287578 3.815809 2.603635 10 H 2.161594 1.105547 2.111327 2.711123 2.129048 11 H 3.403684 2.169097 2.842753 3.999662 1.099318 12 H 2.680579 2.147693 2.812334 3.964823 1.098495 13 H 3.602664 3.202445 4.497550 5.575683 1.960628 14 H 4.092401 3.229574 1.860359 2.256581 3.703786 6 7 8 9 10 6 O 0.000000 7 O 4.132559 0.000000 8 H 3.644784 3.785175 0.000000 9 H 2.346072 4.229444 1.644670 0.000000 10 H 2.589447 3.076268 2.422060 2.429168 0.000000 11 H 2.100160 2.673591 4.176992 3.612743 2.446675 12 H 2.094935 2.657304 3.626905 2.962381 3.041342 13 H 0.967937 4.647889 4.542846 3.178450 3.491638 14 H 5.099638 0.979380 4.301434 5.001930 3.808263 11 12 13 14 11 H 0.000000 12 H 1.785560 0.000000 13 H 2.382979 2.323054 0.000000 14 H 3.608246 3.586230 5.626802 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 7 0 -0.452831 1.484483 -0.551005 2 6 0 -0.212375 0.315775 0.308641 3 6 0 1.249206 -0.076479 0.109058 4 8 0 2.173596 0.678349 0.321987 5 6 0 -1.223645 -0.772823 -0.024837 6 8 0 -2.504993 -0.187314 0.209068 7 8 0 1.429070 -1.337991 -0.317364 8 1 0 0.177082 2.233813 -0.269535 9 1 0 -1.405679 1.800268 -0.378366 10 1 0 -0.315591 0.536829 1.386934 11 1 0 -1.059797 -1.658826 0.604966 12 1 0 -1.102235 -1.062395 -1.077500 13 1 0 -3.183146 -0.817127 -0.074389 14 1 0 2.398683 -1.447129 -0.401779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8360694 1.7896780 1.4032959 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5307208726 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) = -398.938995998 A.U. after 15 cycles Convg = 0.3846D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007316565 RMS 0.001305976 Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.25D-01 RLast= 4.67D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00397 0.00750 0.01193 0.01385 0.02035 Eigenvalues --- 0.03966 0.04598 0.04677 0.05165 0.05743 Eigenvalues --- 0.05990 0.06886 0.10924 0.13489 0.15407 Eigenvalues --- 0.16000 0.16081 0.16265 0.17918 0.18349 Eigenvalues --- 0.22422 0.23199 0.27696 0.29088 0.33533 Eigenvalues --- 0.34529 0.34584 0.34615 0.36868 0.42027 Eigenvalues --- 0.43907 0.43977 0.51129 0.53792 0.82088 Eigenvalues --- 0.993421000.000001000.000001000.000001000.00000 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: 0.58847 0.51107 -0.05134 -0.04819 Cosine: 0.816 > 0.710 Length: 0.874 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04826694 RMS(Int)= 0.00152967 Iteration 2 RMS(Cart)= 0.00182927 RMS(Int)= 0.00007088 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00007087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77905 -0.00222 0.00303 -0.00776 -0.00473 2.77432 R2 1.92484 -0.00014 -0.00019 -0.00008 -0.00027 1.92457 R3 1.92478 -0.00048 -0.00064 0.00014 -0.00050 1.92428 R4 2.88449 -0.00139 -0.00054 0.00213 0.00159 2.88608 R5 2.87767 0.00171 -0.00380 0.00747 0.00367 2.88135 R6 2.08918 0.00036 0.00028 0.00072 0.00100 2.09018 R7 2.29086 -0.00076 0.00413 -0.00687 -0.00274 2.28812 R8 2.53928 0.00732 -0.00253 0.01323 0.01071 2.54998 R9 2.69866 -0.00057 0.00110 -0.00211 -0.00101 2.69766 R10 2.07741 -0.00036 0.00134 -0.00215 -0.00081 2.07660 R11 2.07586 -0.00009 0.00091 -0.00118 -0.00026 2.07559 R12 1.82914 0.00039 -0.00148 0.00193 0.00044 1.82958 R13 1.85076 -0.00188 0.00316 -0.00130 0.00186 1.85262 A1 1.89863 -0.00058 -0.00342 0.00450 0.00107 1.89970 A2 1.87577 0.00067 -0.00248 0.00696 0.00448 1.88025 A3 1.87928 0.00036 0.00216 0.00116 0.00332 1.88260 A4 1.85913 0.00078 -0.00083 0.00064 -0.00016 1.85897 A5 1.90871 0.00005 -0.00272 0.00389 0.00106 1.90976 A6 1.97792 -0.00027 0.00600 -0.00465 0.00132 1.97925 A7 2.00815 -0.00140 -0.00110 -0.00414 -0.00529 2.00286 A8 1.84243 -0.00016 -0.00359 0.00232 -0.00119 1.84124 A9 1.86976 0.00092 0.00273 0.00148 0.00407 1.87383 A10 2.14977 -0.00025 -0.00231 0.00407 0.00178 2.15156 A11 1.99426 -0.00054 -0.00426 0.00116 -0.00308 1.99118 A12 2.13913 0.00079 0.00655 -0.00527 0.00130 2.14044 A13 1.84096 0.00244 -0.00391 0.00892 0.00500 1.84596 A14 1.93020 -0.00139 -0.00424 -0.00083 -0.00496 1.92523 A15 1.90170 0.00049 0.00259 0.00156 0.00416 1.90586 A16 1.95017 -0.00133 0.00072 -0.00737 -0.00672 1.94345 A17 1.94358 -0.00038 0.00497 -0.00127 0.00344 1.94702 A18 1.89660 0.00022 0.00010 -0.00064 -0.00068 1.89592 A19 1.89009 -0.00064 0.00059 -0.00142 -0.00083 1.88926 A20 1.83847 0.00249 -0.00530 0.00902 0.00372 1.84219 D1 -1.04120 -0.00027 -0.00379 0.00147 -0.00226 -1.04346 D2 3.06166 0.00091 -0.00014 0.00375 0.00366 3.06532 D3 0.97705 -0.00012 -0.00518 0.00219 -0.00310 0.97396 D4 -3.07124 -0.00076 -0.00324 -0.00597 -0.00915 -3.08039 D5 1.03162 0.00042 0.00041 -0.00368 -0.00323 1.02839 D6 -1.05299 -0.00061 -0.00463 -0.00524 -0.00999 -1.06297 D7 1.01548 -0.00050 0.00939 -0.03434 -0.02496 0.99052 D8 -2.13262 -0.00029 0.01764 -0.04049 -0.02284 -2.15545 D9 3.13360 -0.00075 0.00447 -0.03154 -0.02707 3.10653 D10 -0.01450 -0.00054 0.01272 -0.03770 -0.02494 -0.03945 D11 -1.09207 -0.00050 0.00470 -0.03047 -0.02580 -1.11787 D12 2.04301 -0.00029 0.01295 -0.03662 -0.02368 2.01934 D13 -1.03360 -0.00124 -0.07961 -0.01663 -0.09629 -1.12989 D14 3.13830 -0.00035 -0.07578 -0.01271 -0.08851 3.04979 D15 1.05472 -0.00009 -0.07493 -0.01239 -0.08726 0.96746 D16 -3.12455 -0.00135 -0.07572 -0.01755 -0.09331 3.06533 D17 1.04735 -0.00046 -0.07188 -0.01364 -0.08553 0.96182 D18 -1.03623 -0.00019 -0.07104 -0.01332 -0.08428 -1.12051 D19 1.11655 -0.00096 -0.07239 -0.01904 -0.09149 1.02506 D20 -0.99473 -0.00007 -0.06855 -0.01513 -0.08371 -1.07844 D21 -3.07831 0.00019 -0.06770 -0.01481 -0.08246 3.12241 D22 3.13953 -0.00009 -0.00301 0.00144 -0.00154 3.13799 D23 -0.00853 0.00012 0.00524 -0.00463 0.00057 -0.00795 D24 3.04519 0.00069 0.01340 -0.02199 -0.00858 3.03661 D25 -1.13979 -0.00021 0.00654 -0.02152 -0.01519 -1.15498 D26 0.98477 -0.00113 0.00988 -0.02846 -0.01837 0.96640 Item Value Threshold Converged? Maximum Force 0.007317 0.002500 NO RMS Force 0.001306 0.001667 YES Maximum Displacement 0.168794 0.010000 NO RMS Displacement 0.048341 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468106 0.000000 3 C 2.400468 1.527246 0.000000 4 O 2.872192 2.414074 1.210820 0.000000 5 C 2.443119 1.524743 2.570518 3.708470 0.000000 6 O 2.818625 2.354890 3.758190 4.764163 1.427538 7 O 3.411567 2.415668 1.349393 2.247074 2.721208 8 H 1.018438 2.039228 2.574969 2.590495 3.327078 9 H 1.018284 2.025533 3.288466 3.811365 2.605921 10 H 2.160712 1.106076 2.111513 2.720674 2.134194 11 H 3.399057 2.166894 2.798350 3.967001 1.098890 12 H 2.645657 2.152356 2.850455 3.988281 1.098357 13 H 3.650954 3.206737 4.498075 5.578642 1.959774 14 H 4.104320 3.235301 1.868489 2.266498 3.698243 6 7 8 9 10 6 O 0.000000 7 O 4.123745 0.000000 8 H 3.696165 3.798075 0.000000 9 H 2.424454 4.238159 1.646329 0.000000 10 H 2.554588 3.070136 2.420964 2.435380 0.000000 11 H 2.094685 2.583006 4.174175 3.632218 2.479632 12 H 2.096761 2.730461 3.601427 2.904093 3.048059 13 H 0.968171 4.638732 4.582991 3.234003 3.467755 14 H 5.093314 0.980365 4.317081 5.012125 3.808207 11 12 13 14 11 H 0.000000 12 H 1.784667 0.000000 13 H 2.381776 2.318704 0.000000 14 H 3.521844 3.654988 5.618792 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 7 0 -0.422480 1.509203 -0.551567 2 6 0 -0.214609 0.326949 0.293653 3 6 0 1.245387 -0.083714 0.114077 4 8 0 2.176076 0.660258 0.329505 5 6 0 -1.230484 -0.747408 -0.078634 6 8 0 -2.508112 -0.205944 0.256550 7 8 0 1.412260 -1.356214 -0.302765 8 1 0 0.210953 2.246449 -0.247517 9 1 0 -1.375591 1.834436 -0.400885 10 1 0 -0.332916 0.532916 1.373925 11 1 0 -1.029103 -1.672440 0.479328 12 1 0 -1.152259 -0.961656 -1.153049 13 1 0 -3.188718 -0.820850 -0.053324 14 1 0 2.381440 -1.483034 -0.378405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7646254 1.7923740 1.4007781 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1652110487 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) = -398.939362341 A.U. after 12 cycles Convg = 0.4062D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003031808 RMS 0.000670940 Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.79D-01 RLast= 2.74D-01 DXMaxT set to 8.22D-01 Eigenvalues --- 0.00492 0.00761 0.00922 0.01384 0.02032 Eigenvalues --- 0.03970 0.04578 0.04758 0.05203 0.05873 Eigenvalues --- 0.06232 0.06972 0.10999 0.13506 0.15923 Eigenvalues --- 0.16037 0.16085 0.16600 0.17642 0.18372 Eigenvalues --- 0.22591 0.23968 0.27735 0.29345 0.34287 Eigenvalues --- 0.34529 0.34595 0.34847 0.37540 0.42020 Eigenvalues --- 0.43899 0.43982 0.51226 0.58299 0.79188 Eigenvalues --- 0.991891000.000001000.000001000.000001000.00000 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: 1.31581 -0.15812 -0.21026 0.06253 -0.00996 Cosine: 0.983 > 0.670 Length: 1.083 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02270971 RMS(Int)= 0.00040979 Iteration 2 RMS(Cart)= 0.00048250 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77432 -0.00085 -0.00240 -0.00264 -0.00504 2.76928 R2 1.92457 -0.00013 -0.00012 -0.00048 -0.00059 1.92398 R3 1.92428 -0.00006 -0.00002 -0.00040 -0.00041 1.92386 R4 2.88608 -0.00135 0.00198 -0.00317 -0.00120 2.88488 R5 2.88135 -0.00036 0.00174 -0.00292 -0.00118 2.88017 R6 2.09018 -0.00005 0.00046 0.00007 0.00054 2.09072 R7 2.28812 0.00049 -0.00151 -0.00050 -0.00202 2.28610 R8 2.54998 0.00303 0.00718 0.00418 0.01136 2.56134 R9 2.69766 -0.00006 -0.00041 -0.00022 -0.00063 2.69703 R10 2.07660 -0.00016 -0.00050 -0.00026 -0.00077 2.07584 R11 2.07559 -0.00004 -0.00020 0.00005 -0.00016 2.07544 R12 1.82958 0.00022 0.00028 0.00016 0.00044 1.83002 R13 1.85262 -0.00298 0.00234 -0.00439 -0.00204 1.85058 A1 1.89970 0.00014 0.00158 0.00113 0.00270 1.90240 A2 1.88025 0.00008 0.00233 0.00035 0.00267 1.88292 A3 1.88260 -0.00005 0.00018 0.00187 0.00203 1.88463 A4 1.85897 0.00068 0.00037 0.00464 0.00501 1.86397 A5 1.90976 -0.00022 0.00132 -0.00175 -0.00039 1.90937 A6 1.97925 -0.00019 -0.00196 0.00307 0.00112 1.98036 A7 2.00286 -0.00038 -0.00120 -0.00252 -0.00371 1.99915 A8 1.84124 -0.00001 0.00114 -0.00230 -0.00121 1.84004 A9 1.87383 0.00012 0.00011 -0.00104 -0.00088 1.87295 A10 2.15156 -0.00030 0.00012 0.00186 0.00197 2.15353 A11 1.99118 0.00010 -0.00147 -0.00143 -0.00291 1.98827 A12 2.14044 0.00021 0.00136 -0.00041 0.00094 2.14138 A13 1.84596 0.00033 0.00178 -0.00076 0.00102 1.84698 A14 1.92523 -0.00031 -0.00010 -0.00348 -0.00358 1.92165 A15 1.90586 -0.00014 0.00017 -0.00146 -0.00130 1.90457 A16 1.94345 0.00008 -0.00154 0.00330 0.00175 1.94520 A17 1.94702 -0.00013 0.00005 0.00091 0.00096 1.94798 A18 1.89592 0.00015 -0.00029 0.00127 0.00097 1.89689 A19 1.88926 -0.00065 -0.00026 -0.00344 -0.00369 1.88557 A20 1.84219 0.00146 0.00210 0.00323 0.00533 1.84752 D1 -1.04346 -0.00009 0.00071 0.00638 0.00707 -1.03638 D2 3.06532 0.00008 0.00111 0.00757 0.00867 3.07399 D3 0.97396 0.00021 0.00118 0.00811 0.00934 0.98329 D4 -3.08039 -0.00015 -0.00157 0.00338 0.00177 -3.07861 D5 1.02839 0.00002 -0.00118 0.00457 0.00337 1.03176 D6 -1.06297 0.00015 -0.00111 0.00511 0.00404 -1.05894 D7 0.99052 -0.00041 -0.01109 -0.04129 -0.05237 0.93815 D8 -2.15545 -0.00034 -0.01367 -0.03395 -0.04762 -2.20307 D9 3.10653 -0.00044 -0.00985 -0.04175 -0.05161 3.05492 D10 -0.03945 -0.00038 -0.01243 -0.03441 -0.04685 -0.08630 D11 -1.11787 -0.00052 -0.00959 -0.04598 -0.05556 -1.17343 D12 2.01934 -0.00046 -0.01217 -0.03864 -0.05080 1.96854 D13 -1.12989 0.00036 0.00179 0.00547 0.00726 -1.12263 D14 3.04979 0.00023 0.00264 0.00387 0.00651 3.05630 D15 0.96746 0.00032 0.00296 0.00533 0.00829 0.97575 D16 3.06533 -0.00009 0.00113 0.00245 0.00358 3.06891 D17 0.96182 -0.00022 0.00198 0.00086 0.00283 0.96466 D18 -1.12051 -0.00013 0.00230 0.00232 0.00461 -1.11589 D19 1.02506 0.00007 0.00033 0.00750 0.00783 1.03289 D20 -1.07844 -0.00006 0.00118 0.00590 0.00708 -1.07136 D21 3.12241 0.00003 0.00149 0.00737 0.00886 3.13127 D22 3.13799 0.00002 0.00077 -0.00192 -0.00116 3.13683 D23 -0.00795 0.00009 -0.00184 0.00538 0.00356 -0.00439 D24 3.03661 -0.00020 -0.00756 -0.01992 -0.02748 3.00913 D25 -1.15498 -0.00032 -0.00744 -0.02277 -0.03022 -1.18520 D26 0.96640 -0.00016 -0.00887 -0.01819 -0.02705 0.93935 Item Value Threshold Converged? Maximum Force 0.003032 0.002500 NO RMS Force 0.000671 0.001667 YES Maximum Displacement 0.087351 0.010000 NO RMS Displacement 0.022713 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465441 0.000000 3 C 2.402314 1.526613 0.000000 4 O 2.855760 2.413856 1.209753 0.000000 5 C 2.440109 1.524118 2.566403 3.703488 0.000000 6 O 2.812710 2.355025 3.755900 4.763944 1.427205 7 O 3.436002 2.417764 1.355404 2.252090 2.715613 8 H 1.018125 2.038520 2.576521 2.574349 3.325548 9 H 1.018065 2.024906 3.290297 3.800012 2.606425 10 H 2.159351 1.106360 2.110241 2.739950 2.133194 11 H 3.394199 2.163439 2.791162 3.968346 1.098485 12 H 2.645634 2.150794 2.842437 3.966421 1.098275 13 H 3.635256 3.204034 4.491993 5.572440 1.957173 14 H 4.127232 3.238861 1.876535 2.277643 3.691245 6 7 8 9 10 6 O 0.000000 7 O 4.117150 0.000000 8 H 3.695121 3.819820 0.000000 9 H 2.420932 4.257786 1.647115 0.000000 10 H 2.558094 3.052090 2.424846 2.434704 0.000000 11 H 2.095304 2.555763 4.170284 3.629869 2.472445 12 H 2.097076 2.738529 3.599280 2.910271 3.046693 13 H 0.968406 4.629013 4.572977 3.221045 3.474680 14 H 5.086796 0.979284 4.340207 5.030945 3.798145 11 12 13 14 11 H 0.000000 12 H 1.784891 0.000000 13 H 2.390946 2.307343 0.000000 14 H 3.498308 3.653282 5.607114 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 7 0 -0.429664 1.519847 -0.522663 2 6 0 -0.214177 0.325659 0.298919 3 6 0 1.245317 -0.081072 0.111854 4 8 0 2.174485 0.673329 0.288004 5 6 0 -1.225070 -0.746241 -0.091030 6 8 0 -2.505772 -0.214746 0.246949 7 8 0 1.411663 -1.370280 -0.272063 8 1 0 0.205152 2.253528 -0.213960 9 1 0 -1.382483 1.841130 -0.363387 10 1 0 -0.331625 0.509985 1.383476 11 1 0 -1.019042 -1.676345 0.455897 12 1 0 -1.141086 -0.945310 -1.167843 13 1 0 -3.180927 -0.817777 -0.097042 14 1 0 2.378232 -1.500639 -0.360077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7526087 1.8029859 1.3971668 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2122282112 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) = -398.939534713 A.U. after 12 cycles Convg = 0.2852D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002280342 RMS 0.000447967 Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 1.37D-01 DXMaxT set to 8.22D-01 Eigenvalues --- 0.00250 0.00490 0.00773 0.01389 0.02352 Eigenvalues --- 0.03973 0.04542 0.04762 0.05229 0.05890 Eigenvalues --- 0.06306 0.06930 0.11201 0.13575 0.15793 Eigenvalues --- 0.16050 0.16094 0.16301 0.18118 0.18423 Eigenvalues --- 0.22508 0.24652 0.27816 0.29927 0.34334 Eigenvalues --- 0.34536 0.34602 0.35850 0.37252 0.42147 Eigenvalues --- 0.43922 0.43979 0.51222 0.73360 0.89553 Eigenvalues --- 0.989911000.000001000.000001000.000001000.00000 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: 1.83799 -0.35147 -0.24907 -0.29164 0.04624 DIIS coeff's: 0.00795 Cosine: 0.952 > 0.500 Length: 0.873 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05890511 RMS(Int)= 0.00266484 Iteration 2 RMS(Cart)= 0.00365100 RMS(Int)= 0.00004400 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00004338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76928 -0.00005 -0.00812 -0.00169 -0.00981 2.75947 R2 1.92398 -0.00001 -0.00062 -0.00047 -0.00109 1.92289 R3 1.92386 -0.00008 -0.00033 -0.00077 -0.00110 1.92276 R4 2.88488 -0.00097 0.00160 -0.00379 -0.00219 2.88269 R5 2.88017 0.00045 0.00216 -0.00010 0.00206 2.88223 R6 2.09072 0.00018 0.00105 0.00136 0.00240 2.09312 R7 2.28610 0.00106 -0.00509 0.00135 -0.00374 2.28236 R8 2.56134 -0.00131 0.01891 0.00300 0.02191 2.58326 R9 2.69703 0.00023 -0.00143 0.00089 -0.00054 2.69648 R10 2.07584 0.00000 -0.00158 0.00019 -0.00139 2.07445 R11 2.07544 -0.00000 -0.00059 0.00032 -0.00027 2.07516 R12 1.83002 0.00002 0.00106 -0.00035 0.00071 1.83073 R13 1.85058 -0.00228 0.00002 -0.00436 -0.00434 1.84624 A1 1.90240 0.00016 0.00482 0.00213 0.00690 1.90930 A2 1.88292 -0.00022 0.00580 -0.00159 0.00416 1.88708 A3 1.88463 0.00004 0.00225 0.00324 0.00537 1.89000 A4 1.86397 0.00005 0.00426 0.00404 0.00829 1.87227 A5 1.90937 0.00000 0.00169 -0.00019 0.00157 1.91094 A6 1.98036 -0.00008 -0.00103 0.00247 0.00146 1.98182 A7 1.99915 0.00020 -0.00509 0.00090 -0.00419 1.99496 A8 1.84004 -0.00001 0.00020 -0.00362 -0.00349 1.83654 A9 1.87295 -0.00016 -0.00039 -0.00354 -0.00389 1.86905 A10 2.15353 -0.00007 0.00363 0.00135 0.00485 2.15838 A11 1.98827 0.00038 -0.00356 -0.00201 -0.00569 1.98258 A12 2.14138 -0.00032 -0.00005 0.00067 0.00050 2.14188 A13 1.84698 0.00038 0.00401 0.00002 0.00403 1.85101 A14 1.92165 0.00015 -0.00305 -0.00059 -0.00366 1.91799 A15 1.90457 -0.00008 -0.00076 -0.00089 -0.00167 1.90289 A16 1.94520 -0.00024 -0.00127 0.00067 -0.00057 1.94463 A17 1.94798 -0.00022 0.00051 -0.00004 0.00052 1.94850 A18 1.89689 0.00002 0.00045 0.00076 0.00123 1.89813 A19 1.88557 0.00003 -0.00325 -0.00033 -0.00359 1.88198 A20 1.84752 0.00023 0.00672 -0.00198 0.00475 1.85227 D1 -1.03638 0.00019 0.00704 0.02050 0.02756 -1.00883 D2 3.07399 -0.00010 0.00947 0.01695 0.02643 3.10042 D3 0.98329 0.00015 0.00927 0.01997 0.02932 1.01262 D4 -3.07861 0.00017 -0.00129 0.01640 0.01506 -3.06356 D5 1.03176 -0.00012 0.00115 0.01285 0.01393 1.04569 D6 -1.05894 0.00014 0.00094 0.01586 0.01683 -1.04211 D7 0.93815 -0.00026 -0.06132 -0.05512 -0.11642 0.82173 D8 -2.20307 -0.00071 -0.06092 -0.08337 -0.14431 -2.34738 D9 3.05492 -0.00009 -0.05923 -0.05189 -0.11113 2.94379 D10 -0.08630 -0.00055 -0.05884 -0.08015 -0.13902 -0.22532 D11 -1.17343 -0.00018 -0.06236 -0.05814 -0.12047 -1.29390 D12 1.96854 -0.00064 -0.06197 -0.08639 -0.14836 1.82018 D13 -1.12263 0.00021 0.00435 0.00173 0.00608 -1.11655 D14 3.05630 0.00019 0.00514 0.00124 0.00638 3.06268 D15 0.97575 0.00013 0.00690 0.00122 0.00809 0.98384 D16 3.06891 0.00001 0.00099 -0.00393 -0.00293 3.06598 D17 0.96466 -0.00001 0.00178 -0.00442 -0.00263 0.96203 D18 -1.11589 -0.00008 0.00354 -0.00444 -0.00092 -1.11681 D19 1.03289 0.00001 0.00394 0.00241 0.00636 1.03925 D20 -1.07136 -0.00001 0.00473 0.00192 0.00666 -1.06470 D21 3.13127 -0.00007 0.00649 0.00190 0.00837 3.13964 D22 3.13683 0.00034 -0.00008 0.01947 0.01935 -3.12701 D23 -0.00439 -0.00011 0.00027 -0.00856 -0.00825 -0.01264 D24 3.00913 -0.00024 -0.03513 -0.02935 -0.06448 2.94465 D25 -1.18520 0.00004 -0.03712 -0.02969 -0.06675 -1.25194 D26 0.93935 -0.00026 -0.03686 -0.02827 -0.06520 0.87415 Item Value Threshold Converged? Maximum Force 0.002280 0.002500 YES RMS Force 0.000448 0.001667 YES Maximum Displacement 0.204175 0.010000 NO RMS Displacement 0.058884 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460249 0.000000 3 C 2.404610 1.525453 0.000000 4 O 2.820498 2.414209 1.207773 0.000000 5 C 2.438165 1.525209 2.562883 3.694645 0.000000 6 O 2.812910 2.359264 3.755756 4.765974 1.426916 7 O 3.499005 2.421768 1.367000 2.261040 2.720027 8 H 1.017549 2.038275 2.573036 2.535462 3.326935 9 H 1.017482 2.022835 3.291961 3.773037 2.613853 10 H 2.156768 1.107633 2.107454 2.782970 2.132129 11 H 3.389123 2.161183 2.782173 3.973973 1.097752 12 H 2.647367 2.150410 2.837253 3.926534 1.098130 13 H 3.610700 3.201983 4.485684 5.559944 1.954777 14 H 4.184943 3.242926 1.888159 2.292578 3.690338 6 7 8 9 10 6 O 0.000000 7 O 4.112815 0.000000 8 H 3.707172 3.865428 0.000000 9 H 2.430434 4.309389 1.649383 0.000000 10 H 2.563394 2.993077 2.437338 2.429151 0.000000 11 H 2.094086 2.500303 4.168109 3.632389 2.464548 12 H 2.097075 2.802709 3.595881 2.926084 3.045526 13 H 0.968781 4.630175 4.561401 3.206220 3.488359 14 H 5.080913 0.976988 4.384374 5.078323 3.752113 11 12 13 14 11 H 0.000000 12 H 1.784967 0.000000 13 H 2.411886 2.283634 0.000000 14 H 3.449710 3.695817 5.602881 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 7 0 -0.444040 1.550487 -0.445218 2 6 0 -0.213276 0.318666 0.304242 3 6 0 1.245444 -0.074001 0.092214 4 8 0 2.168174 0.698848 0.192164 5 6 0 -1.218751 -0.740496 -0.135594 6 8 0 -2.503980 -0.241313 0.231957 7 8 0 1.419534 -1.400004 -0.190801 8 1 0 0.201689 2.267940 -0.123191 9 1 0 -1.392427 1.864937 -0.252989 10 1 0 -0.325795 0.439351 1.399516 11 1 0 -1.000649 -1.693081 0.364478 12 1 0 -1.135435 -0.884382 -1.221064 13 1 0 -3.171795 -0.801490 -0.190844 14 1 0 2.382360 -1.531956 -0.291104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7124909 1.8206188 1.3855677 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.0474923031 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) = -398.939765812 A.U. after 12 cycles Convg = 0.6274D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008955162 RMS 0.001271472 Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00491 0.00779 0.01406 0.02539 Eigenvalues --- 0.03974 0.04464 0.04746 0.05241 0.05908 Eigenvalues --- 0.06267 0.06902 0.11245 0.13585 0.15814 Eigenvalues --- 0.16062 0.16085 0.16330 0.18005 0.18461 Eigenvalues --- 0.22692 0.24658 0.27929 0.30031 0.34370 Eigenvalues --- 0.34536 0.34601 0.36270 0.37205 0.42134 Eigenvalues --- 0.43929 0.43994 0.51229 0.72481 0.98947 Eigenvalues --- 1.254141000.000001000.000001000.000001000.00000 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: 1.09644 0.60829 -0.70142 0.00709 0.00153 DIIS coeff's: -0.02683 0.01489 Cosine: 0.958 > 0.560 Length: 0.863 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05267473 RMS(Int)= 0.00214375 Iteration 2 RMS(Cart)= 0.00275625 RMS(Int)= 0.00002200 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00002165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75947 0.00144 -0.00473 -0.00040 -0.00513 2.75434 R2 1.92289 0.00011 -0.00049 -0.00018 -0.00067 1.92222 R3 1.92276 0.00003 -0.00035 -0.00042 -0.00078 1.92199 R4 2.88269 -0.00060 -0.00129 -0.00175 -0.00304 2.87965 R5 2.88223 0.00040 -0.00023 0.00292 0.00270 2.88492 R6 2.09312 0.00023 0.00054 0.00167 0.00220 2.09533 R7 2.28236 0.00216 -0.00254 0.00130 -0.00124 2.28112 R8 2.58326 -0.00896 0.00928 0.00082 0.01010 2.59335 R9 2.69648 0.00047 -0.00069 0.00080 0.00011 2.69659 R10 2.07445 0.00013 -0.00081 -0.00019 -0.00100 2.07345 R11 2.07516 0.00017 -0.00025 0.00037 0.00012 2.07529 R12 1.83073 -0.00041 0.00058 -0.00048 0.00010 1.83083 R13 1.84624 -0.00059 -0.00303 -0.00081 -0.00384 1.84240 A1 1.90930 -0.00008 0.00276 0.00136 0.00408 1.91337 A2 1.88708 -0.00027 0.00237 0.00070 0.00302 1.89010 A3 1.89000 0.00007 0.00204 0.00201 0.00397 1.89397 A4 1.87227 -0.00013 0.00407 0.00389 0.00795 1.88022 A5 1.91094 -0.00020 -0.00004 0.00120 0.00117 1.91211 A6 1.98182 0.00012 0.00133 -0.00058 0.00076 1.98258 A7 1.99496 0.00073 -0.00307 0.00214 -0.00097 1.99400 A8 1.83654 -0.00023 -0.00138 -0.00353 -0.00495 1.83159 A9 1.86905 -0.00027 -0.00097 -0.00328 -0.00429 1.86477 A10 2.15838 0.00040 0.00296 0.00111 0.00408 2.16246 A11 1.98258 0.00063 -0.00181 -0.00114 -0.00293 1.97965 A12 2.14188 -0.00102 -0.00118 -0.00002 -0.00119 2.14069 A13 1.85101 -0.00039 0.00150 0.00078 0.00228 1.85329 A14 1.91799 0.00069 -0.00269 0.00262 -0.00010 1.91789 A15 1.90289 0.00008 -0.00111 0.00047 -0.00066 1.90224 A16 1.94463 -0.00012 0.00092 -0.00264 -0.00169 1.94293 A17 1.94850 -0.00008 0.00036 -0.00117 -0.00077 1.94773 A18 1.89813 -0.00015 0.00085 0.00009 0.00095 1.89908 A19 1.88198 0.00061 -0.00284 0.00197 -0.00087 1.88111 A20 1.85227 -0.00121 0.00386 -0.00322 0.00064 1.85291 D1 -1.00883 0.00039 0.00777 0.02399 0.03179 -0.97704 D2 3.10042 -0.00030 0.00896 0.01811 0.02708 3.12749 D3 1.01262 0.00010 0.00936 0.02182 0.03121 1.04382 D4 -3.06356 0.00050 0.00258 0.02043 0.02300 -3.04056 D5 1.04569 -0.00019 0.00377 0.01455 0.01828 1.06397 D6 -1.04211 0.00021 0.00417 0.01826 0.02241 -1.01970 D7 0.82173 -0.00054 -0.04873 -0.07274 -0.12146 0.70027 D8 -2.34738 -0.00040 -0.04811 -0.07489 -0.12301 -2.47039 D9 2.94379 -0.00041 -0.04778 -0.06703 -0.11482 2.82897 D10 -0.22532 -0.00027 -0.04717 -0.06918 -0.11637 -0.34169 D11 -1.29390 -0.00050 -0.05159 -0.07217 -0.12374 -1.41765 D12 1.82018 -0.00035 -0.05098 -0.07432 -0.12529 1.69489 D13 -1.11655 0.00027 0.00544 0.00406 0.00950 -1.10705 D14 3.06268 0.00027 0.00491 0.00532 0.01024 3.07292 D15 0.98384 -0.00001 0.00618 0.00337 0.00953 0.99337 D16 3.06598 0.00008 0.00229 -0.00327 -0.00097 3.06502 D17 0.96203 0.00008 0.00175 -0.00200 -0.00023 0.96180 D18 -1.11681 -0.00020 0.00302 -0.00396 -0.00094 -1.11775 D19 1.03925 0.00013 0.00643 0.00202 0.00845 1.04770 D20 -1.06470 0.00013 0.00589 0.00329 0.00918 -1.05552 D21 3.13964 -0.00015 0.00716 0.00133 0.00847 -3.13507 D22 -3.12701 0.00015 0.00097 0.00787 0.00882 -3.11819 D23 -0.01264 0.00032 0.00161 0.00577 0.00739 -0.00525 D24 2.94465 -0.00024 -0.02631 -0.02328 -0.04959 2.89506 D25 -1.25194 0.00029 -0.02818 -0.02110 -0.04925 -1.30119 D26 0.87415 -0.00005 -0.02605 -0.02368 -0.04977 0.82438 Item Value Threshold Converged? Maximum Force 0.008955 0.002500 NO RMS Force 0.001271 0.001667 YES Maximum Displacement 0.186498 0.010000 NO RMS Displacement 0.052681 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457533 0.000000 3 C 2.408147 1.523844 0.000000 4 O 2.789002 2.414772 1.207117 0.000000 5 C 2.438161 1.526636 2.561931 3.683856 0.000000 6 O 2.810636 2.362493 3.756206 4.764462 1.426976 7 O 3.545070 2.422439 1.372344 2.264521 2.736931 8 H 1.017197 2.038418 2.567285 2.499732 3.328795 9 H 1.017072 2.022257 3.293867 3.748143 2.624390 10 H 2.155813 1.108799 2.103064 2.826550 2.130965 11 H 3.388196 2.161972 2.781009 3.981922 1.097222 12 H 2.652054 2.151225 2.836350 3.885040 1.098196 13 H 3.588985 3.199920 4.482175 5.543021 1.954280 14 H 4.223527 3.241988 1.891771 2.296443 3.699852 6 7 8 9 10 6 O 0.000000 7 O 4.117835 0.000000 8 H 3.716226 3.888869 0.000000 9 H 2.438300 4.347169 1.651127 0.000000 10 H 2.567934 2.935114 2.449969 2.422487 0.000000 11 H 2.092549 2.478806 4.168932 3.637946 2.458698 12 H 2.096639 2.872615 3.594245 2.947384 3.044957 13 H 0.968833 4.648800 4.550642 3.196073 3.497803 14 H 5.082830 0.974954 4.402047 5.109404 3.705510 11 12 13 14 11 H 0.000000 12 H 1.785199 0.000000 13 H 2.428054 2.266874 0.000000 14 H 3.431761 3.744378 5.614859 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 7 0 -0.456670 1.571920 -0.371588 2 6 0 -0.213172 0.307004 0.310393 3 6 0 1.245191 -0.070658 0.080933 4 8 0 2.156738 0.720418 0.101250 5 6 0 -1.215181 -0.736991 -0.176095 6 8 0 -2.503758 -0.263153 0.212887 7 8 0 1.435800 -1.415031 -0.118208 8 1 0 0.201816 2.272004 -0.038472 9 1 0 -1.398772 1.880781 -0.144688 10 1 0 -0.322644 0.368520 1.412058 11 1 0 -0.992853 -1.709272 0.281219 12 1 0 -1.131598 -0.831422 -1.267026 13 1 0 -3.166756 -0.778809 -0.269990 14 1 0 2.396234 -1.539237 -0.230797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6886467 1.8307942 1.3775762 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9285289560 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) = -398.939948488 A.U. after 12 cycles Convg = 0.6424D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012119028 RMS 0.001675257 Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 3.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00492 0.00780 0.01402 0.03055 Eigenvalues --- 0.03964 0.04414 0.04848 0.05259 0.05907 Eigenvalues --- 0.06234 0.06918 0.11253 0.13579 0.15825 Eigenvalues --- 0.16061 0.16084 0.16390 0.18054 0.18616 Eigenvalues --- 0.22744 0.24696 0.27935 0.30272 0.34387 Eigenvalues --- 0.34538 0.34610 0.36248 0.36685 0.42119 Eigenvalues --- 0.43926 0.43994 0.51229 0.70400 0.98773 Eigenvalues --- 1.145511000.000001000.000001000.000001000.00000 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: 2.84344 -1.05309 -2.05219 0.55903 0.35002 DIIS coeff's: 0.46545 -0.12015 0.00750 Cosine: 0.962 > 0.490 Length: 1.771 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.09522235 RMS(Int)= 0.04960935 Iteration 2 RMS(Cart)= 0.06748209 RMS(Int)= 0.00345304 Iteration 3 RMS(Cart)= 0.00459980 RMS(Int)= 0.00010755 Iteration 4 RMS(Cart)= 0.00001736 RMS(Int)= 0.00010704 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75434 0.00158 -0.00538 -0.00346 -0.00885 2.74549 R2 1.92222 0.00011 -0.00114 -0.00029 -0.00143 1.92079 R3 1.92199 0.00005 -0.00181 0.00009 -0.00172 1.92027 R4 2.87965 -0.00035 -0.00947 -0.00143 -0.01089 2.86876 R5 2.88492 0.00000 0.00371 0.00123 0.00494 2.88986 R6 2.09533 0.00019 0.00441 0.00139 0.00579 2.10112 R7 2.28112 0.00239 0.00109 -0.00016 0.00093 2.28205 R8 2.59335 -0.01212 0.00720 -0.00289 0.00431 2.59767 R9 2.69659 0.00044 0.00166 -0.00076 0.00089 2.69749 R10 2.07345 0.00025 -0.00071 -0.00115 -0.00186 2.07159 R11 2.07529 0.00018 0.00079 0.00011 0.00090 2.07618 R12 1.83083 -0.00055 -0.00069 -0.00024 -0.00093 1.82990 R13 1.84240 0.00107 -0.01152 0.00405 -0.00747 1.83493 A1 1.91337 -0.00017 0.00602 0.00091 0.00696 1.92033 A2 1.89010 -0.00035 0.00028 0.00603 0.00634 1.89644 A3 1.89397 0.00014 0.00863 0.00130 0.00997 1.90394 A4 1.88022 -0.00018 0.01405 0.00827 0.02230 1.90252 A5 1.91211 -0.00012 0.00092 -0.00007 0.00072 1.91283 A6 1.98258 0.00021 0.00568 0.00030 0.00600 1.98858 A7 1.99400 0.00046 0.00227 -0.00897 -0.00689 1.98710 A8 1.83159 -0.00005 -0.01292 0.00349 -0.00956 1.82203 A9 1.86477 -0.00029 -0.01016 -0.00328 -0.01363 1.85113 A10 2.16246 0.00084 0.00805 0.00656 0.01424 2.17670 A11 1.97965 0.00009 -0.00417 -0.00582 -0.01035 1.96930 A12 2.14069 -0.00095 -0.00425 -0.00118 -0.00578 2.13491 A13 1.85329 -0.00076 0.00136 -0.00022 0.00113 1.85442 A14 1.91789 0.00074 0.00158 0.00271 0.00431 1.92220 A15 1.90224 0.00008 -0.00136 -0.00136 -0.00270 1.89954 A16 1.94293 0.00006 -0.00186 -0.00086 -0.00275 1.94018 A17 1.94773 0.00006 -0.00183 -0.00158 -0.00346 1.94427 A18 1.89908 -0.00017 0.00216 0.00132 0.00346 1.90254 A19 1.88111 0.00073 0.00099 -0.00001 0.00097 1.88208 A20 1.85291 -0.00169 -0.00741 0.00199 -0.00542 1.84749 D1 -0.97704 0.00021 0.06985 0.03208 0.10195 -0.87509 D2 3.12749 -0.00016 0.05742 0.03781 0.09520 -3.06049 D3 1.04382 0.00015 0.06633 0.04183 0.10813 1.15196 D4 -3.04056 0.00035 0.05554 0.02649 0.08207 -2.95849 D5 1.06397 -0.00003 0.04311 0.03222 0.07532 1.13929 D6 -1.01970 0.00029 0.05202 0.03624 0.08825 -0.93144 D7 0.70027 -0.00012 -0.22494 -0.10474 -0.32968 0.37059 D8 -2.47039 -0.00052 -0.25007 -0.12162 -0.37182 -2.84220 D9 2.82897 -0.00010 -0.21232 -0.10469 -0.31694 2.51203 D10 -0.34169 -0.00051 -0.23744 -0.12157 -0.35908 -0.70077 D11 -1.41765 -0.00024 -0.23183 -0.11116 -0.34287 -1.76051 D12 1.69489 -0.00065 -0.25696 -0.12804 -0.38501 1.30988 D13 -1.10705 0.00015 0.00928 0.00601 0.01526 -1.09179 D14 3.07292 0.00012 0.00986 0.00568 0.01551 3.08843 D15 0.99337 -0.00016 0.00708 0.00328 0.01036 1.00372 D16 3.06502 0.00016 -0.01095 0.00150 -0.00940 3.05562 D17 0.96180 0.00013 -0.01036 0.00117 -0.00915 0.95265 D18 -1.11775 -0.00015 -0.01314 -0.00123 -0.01431 -1.13206 D19 1.04770 0.00016 0.01024 0.00428 0.01449 1.06219 D20 -1.05552 0.00013 0.01083 0.00395 0.01474 -1.04078 D21 -3.13507 -0.00016 0.00805 0.00155 0.00959 -3.12548 D22 -3.11819 0.00042 0.03131 0.01833 0.04941 -3.06878 D23 -0.00525 0.00005 0.00673 0.00184 0.00880 0.00356 D24 2.89506 -0.00017 -0.09075 -0.02644 -0.11720 2.77786 D25 -1.30119 0.00029 -0.08900 -0.02378 -0.11283 -1.41402 D26 0.82438 0.00016 -0.08900 -0.02380 -0.11275 0.71163 Item Value Threshold Converged? Maximum Force 0.012119 0.002500 NO RMS Force 0.001675 0.001667 NO Maximum Displacement 0.621634 0.010000 NO RMS Displacement 0.156772 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452852 0.000000 3 C 2.419078 1.518080 0.000000 4 O 2.739931 2.418879 1.207611 0.000000 5 C 2.437160 1.529251 2.553578 3.627964 0.000000 6 O 2.803454 2.365993 3.749918 4.741397 1.427448 7 O 3.632022 2.411160 1.374627 2.263414 2.825039 8 H 1.016441 2.038475 2.546312 2.448258 3.329266 9 H 1.016162 2.021873 3.296681 3.711583 2.662748 10 H 2.158205 1.111864 2.092851 2.951242 2.125026 11 H 3.387746 2.166670 2.771928 3.963055 1.096239 12 H 2.654880 2.151874 2.832250 3.743189 1.098669 13 H 3.530208 3.188382 4.466107 5.465621 1.954998 14 H 4.294274 3.225698 1.887245 2.287190 3.759559 6 7 8 9 10 6 O 0.000000 7 O 4.146806 0.000000 8 H 3.740383 3.892838 0.000000 9 H 2.471695 4.405030 1.655676 0.000000 10 H 2.568026 2.734974 2.495421 2.400164 0.000000 11 H 2.090284 2.493691 4.170769 3.664167 2.447824 12 H 2.095012 3.125301 3.572983 3.008011 3.041000 13 H 0.968341 4.744953 4.518331 3.184690 3.505596 14 H 5.100706 0.971001 4.389274 5.152051 3.539305 11 12 13 14 11 H 0.000000 12 H 1.786994 0.000000 13 H 2.468644 2.232283 0.000000 14 H 3.436863 3.938233 5.689330 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 7 0 -0.502165 1.608246 -0.149492 2 6 0 -0.214828 0.264308 0.321728 3 6 0 1.239644 -0.060543 0.032676 4 8 0 2.103739 0.761811 -0.155465 5 6 0 -1.204293 -0.720568 -0.302439 6 8 0 -2.497913 -0.335739 0.162386 7 8 0 1.507377 -1.407528 0.092246 8 1 0 0.197903 2.256867 0.200292 9 1 0 -1.415741 1.886177 0.197952 10 1 0 -0.311903 0.141851 1.422556 11 1 0 -0.961869 -1.744626 0.004604 12 1 0 -1.133752 -0.648848 -1.396494 13 1 0 -3.153785 -0.703067 -0.448013 14 1 0 2.465530 -1.493608 -0.039575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6385756 1.8372129 1.3718934 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.7700186091 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) = -398.940302470 A.U. after 13 cycles Convg = 0.8322D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012343837 RMS 0.001802008 Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 9.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00499 0.00775 0.01355 0.03260 Eigenvalues --- 0.03981 0.04286 0.04832 0.05341 0.05881 Eigenvalues --- 0.06263 0.06823 0.11227 0.13563 0.15836 Eigenvalues --- 0.16035 0.16100 0.16333 0.18097 0.18864 Eigenvalues --- 0.22749 0.24894 0.28077 0.30231 0.34340 Eigenvalues --- 0.34553 0.34647 0.34965 0.36394 0.42090 Eigenvalues --- 0.43909 0.43988 0.51231 0.57230 0.80621 Eigenvalues --- 0.990521000.000001000.000001000.000001000.00000 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: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.68178 0.31822 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.04077386 RMS(Int)= 0.00120564 Iteration 2 RMS(Cart)= 0.00176785 RMS(Int)= 0.00003109 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00003105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74549 0.00113 0.00282 0.00488 0.00770 2.75319 R2 1.92079 0.00019 0.00045 0.00056 0.00102 1.92181 R3 1.92027 -0.00008 0.00055 0.00008 0.00063 1.92090 R4 2.86876 0.00054 0.00347 -0.00340 0.00007 2.86882 R5 2.88986 0.00019 -0.00157 0.00187 0.00029 2.89016 R6 2.10112 -0.00096 -0.00184 -0.00175 -0.00359 2.09753 R7 2.28205 0.00178 -0.00030 0.00463 0.00434 2.28639 R8 2.59767 -0.01234 -0.00137 -0.02199 -0.02337 2.57430 R9 2.69749 0.00002 -0.00028 0.00073 0.00044 2.69793 R10 2.07159 0.00076 0.00059 0.00155 0.00214 2.07373 R11 2.07618 -0.00005 -0.00028 0.00016 -0.00012 2.07606 R12 1.82990 -0.00032 0.00030 -0.00070 -0.00040 1.82950 R13 1.83493 0.00439 0.00238 0.00114 0.00352 1.83844 A1 1.92033 0.00028 -0.00221 -0.00026 -0.00247 1.91786 A2 1.89644 -0.00014 -0.00202 -0.00121 -0.00322 1.89322 A3 1.90394 -0.00007 -0.00317 -0.00084 -0.00400 1.89994 A4 1.90252 0.00010 -0.00710 0.00196 -0.00515 1.89737 A5 1.91283 0.00006 -0.00023 -0.00174 -0.00199 1.91084 A6 1.98858 0.00031 -0.00191 0.00331 0.00141 1.98999 A7 1.98710 -0.00077 0.00219 -0.00400 -0.00179 1.98532 A8 1.82203 0.00028 0.00304 0.00275 0.00586 1.82789 A9 1.85113 0.00001 0.00434 -0.00219 0.00217 1.85331 A10 2.17670 0.00169 -0.00453 0.00417 -0.00048 2.17622 A11 1.96930 -0.00216 0.00329 -0.00290 0.00028 1.96958 A12 2.13491 0.00052 0.00184 0.00023 0.00195 2.13686 A13 1.85442 -0.00042 -0.00036 -0.00101 -0.00137 1.85304 A14 1.92220 0.00019 -0.00137 0.00435 0.00298 1.92518 A15 1.89954 -0.00002 0.00086 -0.00049 0.00037 1.89991 A16 1.94018 0.00009 0.00087 -0.00115 -0.00027 1.93991 A17 1.94427 0.00019 0.00110 -0.00212 -0.00102 1.94325 A18 1.90254 -0.00003 -0.00110 0.00050 -0.00060 1.90194 A19 1.88208 0.00070 -0.00031 0.00397 0.00366 1.88575 A20 1.84749 -0.00112 0.00172 -0.00317 -0.00145 1.84604 D1 -0.87509 -0.00046 -0.03244 0.01345 -0.01899 -0.89409 D2 -3.06049 0.00040 -0.03029 0.01832 -0.01197 -3.07246 D3 1.15196 0.00014 -0.03441 0.02018 -0.01425 1.13770 D4 -2.95849 -0.00046 -0.02612 0.01537 -0.01074 -2.96923 D5 1.13929 0.00039 -0.02397 0.02024 -0.00372 1.13558 D6 -0.93144 0.00014 -0.02808 0.02210 -0.00600 -0.93744 D7 0.37059 0.00004 0.10491 -0.03717 0.06772 0.43831 D8 -2.84220 0.00077 0.11832 -0.01378 0.10455 -2.73765 D9 2.51203 -0.00034 0.10086 -0.04073 0.06013 2.57215 D10 -0.70077 0.00040 0.11427 -0.01734 0.09695 -0.60381 D11 -1.76051 -0.00053 0.10911 -0.04365 0.06543 -1.69509 D12 1.30988 0.00020 0.12252 -0.02026 0.10226 1.41214 D13 -1.09179 -0.00035 -0.00486 -0.01143 -0.01628 -1.10807 D14 3.08843 -0.00031 -0.00494 -0.01186 -0.01679 3.07164 D15 1.00372 -0.00037 -0.00330 -0.01478 -0.01807 0.98566 D16 3.05562 0.00001 0.00299 -0.00987 -0.00689 3.04873 D17 0.95265 0.00005 0.00291 -0.01030 -0.00740 0.94525 D18 -1.13206 -0.00002 0.00455 -0.01321 -0.00867 -1.14073 D19 1.06219 0.00007 -0.00461 -0.00979 -0.01439 1.04780 D20 -1.04078 0.00010 -0.00469 -0.01022 -0.01490 -1.05568 D21 -3.12548 0.00004 -0.00305 -0.01313 -0.01618 3.14153 D22 -3.06878 -0.00060 -0.01572 -0.00936 -0.02504 -3.09382 D23 0.00356 0.00017 -0.00280 0.01358 0.01073 0.01429 D24 2.77786 0.00013 0.03730 0.00807 0.04536 2.82322 D25 -1.41402 0.00015 0.03590 0.01207 0.04797 -1.36605 D26 0.71163 0.00031 0.03588 0.01042 0.04630 0.75793 Item Value Threshold Converged? Maximum Force 0.012344 0.002500 NO RMS Force 0.001802 0.001667 NO Maximum Displacement 0.155293 0.010000 NO RMS Displacement 0.040596 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456924 0.000000 3 C 2.417932 1.518115 0.000000 4 O 2.749265 2.420576 1.209905 0.000000 5 C 2.438866 1.529406 2.552250 3.641786 0.000000 6 O 2.812057 2.365087 3.748202 4.750158 1.427682 7 O 3.603949 2.401351 1.362262 2.255557 2.781041 8 H 1.016978 2.040789 2.550150 2.453761 3.330817 9 H 1.016494 2.023464 3.295964 3.717036 2.660130 10 H 2.161265 1.109963 2.096095 2.932847 2.125455 11 H 3.392258 2.169817 2.770182 3.969881 1.097369 12 H 2.647419 2.152235 2.834889 3.776136 1.098604 13 H 3.558003 3.195474 4.471335 5.493097 1.957513 14 H 4.269720 3.218954 1.876859 2.277184 3.723430 6 7 8 9 10 6 O 0.000000 7 O 4.118698 0.000000 8 H 3.743448 3.885662 0.000000 9 H 2.476595 4.385258 1.654020 0.000000 10 H 2.560872 2.779959 2.492384 2.403503 0.000000 11 H 2.091172 2.462008 4.175320 3.667867 2.457911 12 H 2.094453 3.050075 3.571019 2.992018 3.040849 13 H 0.968127 4.699520 4.541221 3.207383 3.497361 14 H 5.076880 0.972862 4.385552 5.135949 3.579594 11 12 13 14 11 H 0.000000 12 H 1.787475 0.000000 13 H 2.453764 2.247646 0.000000 14 H 3.408984 3.874046 5.650103 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 7 0 -0.480509 1.607999 -0.206377 2 6 0 -0.212854 0.277482 0.323448 3 6 0 1.240340 -0.070290 0.055199 4 8 0 2.125871 0.740297 -0.095308 5 6 0 -1.205616 -0.719537 -0.276099 6 8 0 -2.498063 -0.313491 0.174436 7 8 0 1.468857 -1.413169 0.040543 8 1 0 0.216556 2.263886 0.137363 9 1 0 -1.397810 1.904514 0.115956 10 1 0 -0.323030 0.199328 1.425161 11 1 0 -0.971555 -1.738050 0.058666 12 1 0 -1.132802 -0.678007 -1.371500 13 1 0 -3.159181 -0.725781 -0.400203 14 1 0 2.426846 -1.516908 -0.093460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6583402 1.8441313 1.3754255 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1400025985 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) = -398.940548271 A.U. after 12 cycles Convg = 0.6154D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004292946 RMS 0.000755169 Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00504 0.00765 0.01298 0.03912 Eigenvalues --- 0.04157 0.04341 0.04802 0.05408 0.05862 Eigenvalues --- 0.06277 0.06798 0.11262 0.13548 0.15831 Eigenvalues --- 0.16021 0.16158 0.16352 0.18109 0.18766 Eigenvalues --- 0.22757 0.25199 0.28360 0.30239 0.34193 Eigenvalues --- 0.34561 0.34649 0.35300 0.36762 0.42090 Eigenvalues --- 0.43404 0.43981 0.44520 0.51234 0.72594 Eigenvalues --- 0.990821000.000001000.000001000.000001000.00000 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 temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15187 0.00805 -0.15993 Cosine: 0.991 > 0.840 Length: 1.129 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01942435 RMS(Int)= 0.00027708 Iteration 2 RMS(Cart)= 0.00039008 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75319 -0.00052 -0.00025 -0.00090 -0.00115 2.75204 R2 1.92181 -0.00003 -0.00007 0.00006 -0.00001 1.92180 R3 1.92090 -0.00001 -0.00018 0.00001 -0.00017 1.92073 R4 2.86882 0.00151 -0.00173 0.00427 0.00253 2.87136 R5 2.89016 -0.00029 0.00083 -0.00067 0.00016 2.89032 R6 2.09753 -0.00002 0.00038 -0.00104 -0.00066 2.09687 R7 2.28639 -0.00034 0.00081 0.00009 0.00090 2.28729 R8 2.57430 -0.00429 -0.00286 -0.00789 -0.01075 2.56355 R9 2.69793 -0.00017 0.00021 -0.00058 -0.00037 2.69756 R10 2.07373 -0.00008 0.00003 0.00000 0.00003 2.07376 R11 2.07606 0.00002 0.00012 -0.00003 0.00009 2.07615 R12 1.82950 -0.00006 -0.00021 -0.00004 -0.00025 1.82925 R13 1.83844 0.00307 -0.00066 0.00458 0.00392 1.84237 A1 1.91786 -0.00015 0.00074 -0.00096 -0.00022 1.91764 A2 1.89322 0.00005 0.00052 0.00088 0.00140 1.89462 A3 1.89994 0.00006 0.00099 -0.00004 0.00094 1.90088 A4 1.89737 -0.00023 0.00278 -0.00220 0.00057 1.89795 A5 1.91084 0.00000 -0.00019 -0.00195 -0.00213 1.90871 A6 1.98999 0.00005 0.00117 0.00069 0.00185 1.99184 A7 1.98532 0.00009 -0.00137 -0.00109 -0.00247 1.98284 A8 1.82789 0.00020 -0.00064 0.00408 0.00341 1.83130 A9 1.85331 -0.00010 -0.00185 0.00078 -0.00107 1.85223 A10 2.17622 -0.00016 0.00220 -0.00118 0.00096 2.17718 A11 1.96958 0.00024 -0.00161 0.00068 -0.00100 1.96858 A12 2.13686 -0.00011 -0.00063 -0.00011 -0.00080 2.13605 A13 1.85304 -0.00068 -0.00003 -0.00304 -0.00307 1.84997 A14 1.92518 0.00008 0.00114 -0.00079 0.00035 1.92554 A15 1.89991 -0.00006 -0.00038 -0.00108 -0.00146 1.89845 A16 1.93991 0.00030 -0.00048 0.00153 0.00105 1.94096 A17 1.94325 0.00033 -0.00071 0.00234 0.00163 1.94488 A18 1.90194 0.00000 0.00046 0.00088 0.00134 1.90327 A19 1.88575 -0.00007 0.00071 -0.00070 0.00001 1.88576 A20 1.84604 -0.00001 -0.00109 0.00219 0.00110 1.84714 D1 -0.89409 0.00001 0.01342 0.00274 0.01616 -0.87793 D2 -3.07246 0.00005 0.01341 0.00686 0.02026 -3.05220 D3 1.13770 0.00014 0.01513 0.00678 0.02192 1.15962 D4 -2.96923 0.00000 0.01149 0.00282 0.01431 -2.95492 D5 1.13558 0.00004 0.01148 0.00694 0.01841 1.15399 D6 -0.93744 0.00013 0.01320 0.00686 0.02007 -0.91737 D7 0.43831 0.00042 -0.04244 0.01560 -0.02684 0.41148 D8 -2.73765 -0.00050 -0.04358 -0.00420 -0.04778 -2.78543 D9 2.57215 0.00031 -0.04156 0.01073 -0.03083 2.54132 D10 -0.60381 -0.00061 -0.04270 -0.00906 -0.05177 -0.65558 D11 -1.69509 0.00036 -0.04490 0.01363 -0.03127 -1.72635 D12 1.41214 -0.00056 -0.04604 -0.00617 -0.05221 1.35992 D13 -1.10807 -0.00005 -0.00003 -0.00128 -0.00131 -1.10938 D14 3.07164 -0.00006 -0.00007 -0.00086 -0.00093 3.07071 D15 0.98566 -0.00007 -0.00109 -0.00079 -0.00188 0.98378 D16 3.04873 0.00018 -0.00255 0.00376 0.00121 3.04994 D17 0.94525 0.00018 -0.00259 0.00418 0.00159 0.94684 D18 -1.14073 0.00016 -0.00361 0.00425 0.00064 -1.14009 D19 1.04780 -0.00005 0.00013 -0.00110 -0.00097 1.04683 D20 -1.05568 -0.00005 0.00009 -0.00068 -0.00059 -1.05627 D21 3.14153 -0.00007 -0.00092 -0.00061 -0.00154 3.13999 D22 -3.09382 0.00040 0.00410 0.00594 0.01003 -3.08379 D23 0.01429 -0.00050 0.00304 -0.01337 -0.01031 0.00397 D24 2.82322 0.00009 -0.01185 0.01662 0.00477 2.82799 D25 -1.36605 -0.00006 -0.01076 0.01466 0.00390 -1.36215 D26 0.75793 0.00039 -0.01100 0.01848 0.00748 0.76541 Item Value Threshold Converged? Maximum Force 0.004293 0.002500 NO RMS Force 0.000755 0.001667 YES Maximum Displacement 0.070068 0.010000 NO RMS Displacement 0.019425 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456317 0.000000 3 C 2.419042 1.519456 0.000000 4 O 2.746704 2.422808 1.210381 0.000000 5 C 2.436612 1.529493 2.551382 3.635422 0.000000 6 O 2.806981 2.362281 3.746240 4.745551 1.427488 7 O 3.607476 2.397081 1.356574 2.250402 2.794956 8 H 1.016971 2.040096 2.544105 2.445414 3.328357 9 H 1.016406 2.023838 3.296574 3.714089 2.667262 10 H 2.161719 1.109617 2.099651 2.948644 2.124458 11 H 3.390584 2.170162 2.769397 3.966586 1.097384 12 H 2.642703 2.151268 2.831807 3.758651 1.098653 13 H 3.554681 3.193851 4.470138 5.486358 1.957255 14 H 4.274979 3.217880 1.874168 2.272461 3.736040 6 7 8 9 10 6 O 0.000000 7 O 4.122734 0.000000 8 H 3.743583 3.874637 0.000000 9 H 2.480951 4.386542 1.654499 0.000000 10 H 2.555998 2.754056 2.500696 2.398958 0.000000 11 H 2.091748 2.471798 4.173518 3.673522 2.457411 12 H 2.095456 3.083177 3.561112 3.000367 3.039324 13 H 0.967997 4.712442 4.541368 3.215451 3.492431 14 H 5.082077 0.974938 4.374981 5.138465 3.561609 11 12 13 14 11 H 0.000000 12 H 1.788379 0.000000 13 H 2.452867 2.251082 0.000000 14 H 3.418058 3.902332 5.663241 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 7 0 -0.486928 1.608442 -0.181068 2 6 0 -0.214425 0.270399 0.325134 3 6 0 1.239437 -0.070948 0.044928 4 8 0 2.119290 0.743253 -0.122280 5 6 0 -1.205551 -0.717105 -0.292808 6 8 0 -2.496460 -0.319831 0.169200 7 8 0 1.479291 -1.405981 0.066147 8 1 0 0.219211 2.256877 0.158239 9 1 0 -1.397287 1.904323 0.160669 10 1 0 -0.324696 0.170328 1.424714 11 1 0 -0.969223 -1.741529 0.021768 12 1 0 -1.133357 -0.652380 -1.387173 13 1 0 -3.159361 -0.724382 -0.408657 14 1 0 2.439467 -1.505936 -0.070143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6674680 1.8428662 1.3765768 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2555214638 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) = -398.940626148 A.U. after 11 cycles Convg = 0.4155D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001149085 RMS 0.000220726 Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00505 0.00743 0.01147 0.03832 Eigenvalues --- 0.04124 0.04360 0.04881 0.05517 0.05872 Eigenvalues --- 0.06295 0.06822 0.11220 0.13536 0.15842 Eigenvalues --- 0.15993 0.16137 0.16341 0.18081 0.18710 Eigenvalues --- 0.22908 0.24712 0.28387 0.30180 0.34109 Eigenvalues --- 0.34540 0.34586 0.35347 0.35915 0.42079 Eigenvalues --- 0.43900 0.43997 0.47769 0.51381 0.68730 Eigenvalues --- 0.990311000.000001000.000001000.000001000.00000 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: 0.349 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04773 -0.12059 0.03887 0.06722 -0.23028 DIIS coeff's: 0.19705 Cosine: 0.573 > 0.500 Length: 1.455 GDIIS step was calculated using 6 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00876752 RMS(Int)= 0.00006360 Iteration 2 RMS(Cart)= 0.00008059 RMS(Int)= 0.00002054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75204 -0.00027 0.00145 -0.00130 0.00015 2.75219 R2 1.92180 -0.00002 0.00017 -0.00008 0.00009 1.92188 R3 1.92073 -0.00006 0.00020 -0.00022 -0.00003 1.92070 R4 2.87136 0.00080 0.00082 0.00182 0.00264 2.87399 R5 2.89032 0.00012 -0.00050 0.00062 0.00012 2.89045 R6 2.09687 -0.00003 -0.00037 -0.00022 -0.00059 2.09628 R7 2.28729 -0.00015 0.00039 -0.00030 0.00009 2.28738 R8 2.56355 -0.00029 -0.00294 0.00010 -0.00284 2.56071 R9 2.69756 -0.00011 0.00003 -0.00032 -0.00029 2.69727 R10 2.07376 0.00001 0.00015 0.00013 0.00028 2.07404 R11 2.07615 0.00000 0.00004 -0.00007 -0.00003 2.07612 R12 1.82925 0.00013 -0.00009 0.00033 0.00024 1.82949 R13 1.84237 0.00115 0.00091 0.00128 0.00219 1.84456 A1 1.91764 -0.00003 -0.00129 0.00086 -0.00041 1.91723 A2 1.89462 0.00011 -0.00063 0.00100 0.00039 1.89501 A3 1.90088 0.00001 -0.00093 0.00082 -0.00006 1.90081 A4 1.89795 -0.00013 -0.00173 -0.00042 -0.00215 1.89580 A5 1.90871 0.00018 -0.00025 0.00138 0.00111 1.90982 A6 1.99184 0.00001 -0.00048 0.00090 0.00042 1.99226 A7 1.98284 -0.00003 0.00104 -0.00125 -0.00019 1.98265 A8 1.83130 -0.00002 0.00058 -0.00062 0.00001 1.83131 A9 1.85223 -0.00002 0.00088 -0.00006 0.00083 1.85307 A10 2.17718 -0.00044 -0.00122 -0.00087 -0.00203 2.17515 A11 1.96858 -0.00006 0.00131 -0.00111 0.00026 1.96884 A12 2.13605 0.00051 -0.00012 0.00205 0.00199 2.13805 A13 1.84997 0.00009 -0.00080 0.00095 0.00015 1.85012 A14 1.92554 -0.00003 0.00037 -0.00021 0.00016 1.92570 A15 1.89845 -0.00004 0.00030 -0.00059 -0.00029 1.89816 A16 1.94096 -0.00001 0.00022 0.00014 0.00036 1.94133 A17 1.94488 -0.00002 0.00014 -0.00033 -0.00019 1.94469 A18 1.90327 0.00001 -0.00022 0.00003 -0.00019 1.90308 A19 1.88576 0.00004 0.00038 0.00015 0.00053 1.88629 A20 1.84714 0.00002 -0.00057 0.00056 -0.00001 1.84713 D1 -0.87793 0.00008 -0.00568 0.00471 -0.00099 -0.87892 D2 -3.05220 0.00008 -0.00570 0.00565 -0.00006 -3.05226 D3 1.15962 -0.00002 -0.00633 0.00419 -0.00217 1.15746 D4 -2.95492 0.00002 -0.00353 0.00261 -0.00091 -2.95583 D5 1.15399 0.00002 -0.00355 0.00355 0.00002 1.15401 D6 -0.91737 -0.00008 -0.00418 0.00208 -0.00209 -0.91946 D7 0.41148 -0.00015 0.02389 -0.00992 0.01396 0.42544 D8 -2.78543 -0.00003 0.02709 -0.00821 0.01888 -2.76655 D9 2.54132 -0.00003 0.02300 -0.00931 0.01369 2.55502 D10 -0.65558 0.00009 0.02620 -0.00760 0.01862 -0.63697 D11 -1.72635 -0.00009 0.02502 -0.01040 0.01460 -1.71175 D12 1.35992 0.00003 0.02821 -0.00869 0.01953 1.37945 D13 -1.10938 -0.00005 -0.00028 -0.00231 -0.00259 -1.11197 D14 3.07071 -0.00007 -0.00027 -0.00294 -0.00320 3.06750 D15 0.98378 -0.00005 -0.00040 -0.00248 -0.00288 0.98090 D16 3.04994 0.00000 0.00142 -0.00192 -0.00050 3.04943 D17 0.94684 -0.00002 0.00144 -0.00254 -0.00112 0.94572 D18 -1.14009 0.00001 0.00130 -0.00209 -0.00080 -1.14089 D19 1.04683 0.00005 -0.00046 -0.00047 -0.00093 1.04590 D20 -1.05627 0.00003 -0.00045 -0.00110 -0.00154 -1.05781 D21 3.13999 0.00006 -0.00059 -0.00064 -0.00122 3.13877 D22 -3.08379 -0.00011 -0.00290 -0.00262 -0.00547 -3.08926 D23 0.00397 -0.00002 0.00030 -0.00106 -0.00081 0.00316 D24 2.82799 0.00013 0.01196 0.00611 0.01807 2.84606 D25 -1.36215 0.00014 0.01204 0.00652 0.01856 -1.34359 D26 0.76541 0.00013 0.01201 0.00643 0.01844 0.78385 Item Value Threshold Converged? Maximum Force 0.001149 0.002500 YES RMS Force 0.000221 0.001667 YES Maximum Displacement 0.034112 0.010000 NO RMS Displacement 0.008761 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456394 0.000000 3 C 2.418387 1.520852 0.000000 4 O 2.746143 2.422855 1.210428 0.000000 5 C 2.437686 1.529558 2.552443 3.638669 0.000000 6 O 2.809877 2.362342 3.747439 4.747348 1.427334 7 O 3.602681 2.397261 1.355072 2.250330 2.788731 8 H 1.017017 2.039918 2.542640 2.441483 3.329050 9 H 1.016393 2.024168 3.296749 3.712596 2.668836 10 H 2.161827 1.109306 2.100635 2.943286 2.124928 11 H 3.391509 2.170448 2.769854 3.968363 1.097534 12 H 2.642449 2.151098 2.832708 3.765570 1.098635 13 H 3.566011 3.196527 4.473055 5.493531 1.957566 14 H 4.271282 3.219441 1.873693 2.273238 3.732001 6 7 8 9 10 6 O 0.000000 7 O 4.119773 0.000000 8 H 3.746000 3.871933 0.000000 9 H 2.484940 4.384493 1.654488 0.000000 10 H 2.556283 2.763591 2.499846 2.400224 0.000000 11 H 2.091983 2.467532 4.173807 3.675802 2.458876 12 H 2.095177 3.069820 3.561046 2.999788 3.039400 13 H 0.968124 4.704570 4.551801 3.228343 3.491565 14 H 5.080625 0.976098 4.373053 5.137368 3.571150 11 12 13 14 11 H 0.000000 12 H 1.788363 0.000000 13 H 2.446583 2.256637 0.000000 14 H 3.415373 3.891615 5.657405 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 7 0 -0.480984 1.608509 -0.192008 2 6 0 -0.214675 0.273264 0.324989 3 6 0 1.240079 -0.073381 0.048373 4 8 0 2.122776 0.739610 -0.109833 5 6 0 -1.207080 -0.716575 -0.287300 6 8 0 -2.497604 -0.314235 0.170907 7 8 0 1.472572 -1.408336 0.056141 8 1 0 0.226801 2.256647 0.144563 9 1 0 -1.391093 1.910598 0.144888 10 1 0 -0.326003 0.181956 1.424911 11 1 0 -0.972520 -1.739599 0.033611 12 1 0 -1.133898 -0.658701 -1.381966 13 1 0 -3.161624 -0.734477 -0.394548 14 1 0 2.433326 -1.512138 -0.081496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6684638 1.8434847 1.3765298 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2693216387 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) = -398.940632772 A.U. after 10 cycles Convg = 0.5138D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000606899 RMS 0.000135236 Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 5.29D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00495 0.00653 0.00905 0.03829 Eigenvalues --- 0.04200 0.04320 0.04931 0.05441 0.05871 Eigenvalues --- 0.06272 0.06817 0.11218 0.13552 0.15835 Eigenvalues --- 0.15950 0.16145 0.16352 0.18105 0.18626 Eigenvalues --- 0.22922 0.24875 0.28921 0.29758 0.33619 Eigenvalues --- 0.34499 0.34664 0.34948 0.36045 0.42054 Eigenvalues --- 0.43928 0.43992 0.51234 0.54446 0.69966 Eigenvalues --- 0.991061000.000001000.000001000.000001000.00000 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: 0.171 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74802 -0.72594 -0.18436 0.22844 -0.06088 DIIS coeff's: -0.08985 0.08457 Cosine: 0.869 > 0.500 Length: 1.226 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00855976 RMS(Int)= 0.00004850 Iteration 2 RMS(Cart)= 0.00005939 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75219 -0.00027 -0.00095 -0.00049 -0.00144 2.75074 R2 1.92188 -0.00005 -0.00011 -0.00010 -0.00021 1.92167 R3 1.92070 -0.00001 -0.00015 -0.00004 -0.00019 1.92051 R4 2.87399 0.00043 0.00147 0.00037 0.00184 2.87583 R5 2.89045 -0.00009 0.00021 -0.00040 -0.00019 2.89026 R6 2.09628 0.00015 0.00032 0.00009 0.00041 2.09670 R7 2.28738 -0.00014 -0.00025 0.00011 -0.00014 2.28724 R8 2.56071 0.00061 -0.00008 0.00022 0.00013 2.56085 R9 2.69727 -0.00009 -0.00019 -0.00023 -0.00042 2.69685 R10 2.07404 -0.00008 -0.00015 0.00008 -0.00007 2.07397 R11 2.07612 0.00006 0.00008 0.00018 0.00025 2.07637 R12 1.82949 0.00003 0.00012 -0.00005 0.00007 1.82956 R13 1.84456 0.00017 0.00101 -0.00002 0.00099 1.84554 A1 1.91723 -0.00007 -0.00001 0.00047 0.00046 1.91769 A2 1.89501 0.00013 0.00093 0.00105 0.00199 1.89700 A3 1.90081 0.00000 0.00085 0.00030 0.00116 1.90198 A4 1.89580 -0.00002 0.00006 0.00083 0.00090 1.89669 A5 1.90982 0.00001 0.00103 -0.00034 0.00069 1.91051 A6 1.99226 -0.00002 0.00040 0.00032 0.00072 1.99297 A7 1.98265 0.00008 -0.00001 -0.00084 -0.00084 1.98181 A8 1.83131 -0.00004 -0.00123 0.00019 -0.00104 1.83027 A9 1.85307 -0.00001 -0.00035 -0.00019 -0.00053 1.85253 A10 2.17515 -0.00030 -0.00086 0.00058 -0.00026 2.17490 A11 1.96884 0.00030 -0.00009 -0.00030 -0.00036 1.96848 A12 2.13805 -0.00001 0.00073 -0.00023 0.00052 2.13857 A13 1.85012 -0.00007 0.00001 -0.00028 -0.00028 1.84984 A14 1.92570 -0.00002 0.00024 -0.00066 -0.00042 1.92528 A15 1.89816 0.00001 -0.00035 0.00012 -0.00023 1.89793 A16 1.94133 0.00005 0.00020 0.00023 0.00042 1.94175 A17 1.94469 0.00003 -0.00022 0.00042 0.00020 1.94489 A18 1.90308 0.00000 0.00011 0.00014 0.00026 1.90334 A19 1.88629 -0.00010 0.00016 -0.00050 -0.00034 1.88595 A20 1.84713 0.00015 -0.00050 0.00103 0.00052 1.84765 D1 -0.87892 0.00009 0.00728 0.00159 0.00887 -0.87005 D2 -3.05226 0.00000 0.00655 0.00232 0.00887 -3.04339 D3 1.15746 0.00002 0.00601 0.00259 0.00860 1.16605 D4 -2.95583 0.00005 0.00566 0.00033 0.00599 -2.94984 D5 1.15401 -0.00004 0.00493 0.00106 0.00599 1.16001 D6 -0.91946 -0.00002 0.00439 0.00133 0.00572 -0.91374 D7 0.42544 -0.00004 -0.01375 -0.00412 -0.01787 0.40757 D8 -2.76655 -0.00015 -0.01694 -0.00306 -0.01999 -2.78654 D9 2.55502 0.00001 -0.01237 -0.00453 -0.01690 2.53812 D10 -0.63697 -0.00010 -0.01557 -0.00346 -0.01902 -0.65599 D11 -1.71175 0.00002 -0.01353 -0.00506 -0.01860 -1.73035 D12 1.37945 -0.00009 -0.01673 -0.00399 -0.02072 1.35873 D13 -1.11197 0.00003 0.00122 -0.00136 -0.00014 -1.11212 D14 3.06750 0.00003 0.00085 -0.00110 -0.00026 3.06725 D15 0.98090 0.00004 0.00079 -0.00096 -0.00018 0.98072 D16 3.04943 -0.00001 0.00039 -0.00161 -0.00122 3.04821 D17 0.94572 -0.00001 0.00002 -0.00135 -0.00134 0.94438 D18 -1.14089 -0.00000 -0.00005 -0.00121 -0.00126 -1.14215 D19 1.04590 0.00001 0.00209 -0.00129 0.00080 1.04670 D20 -1.05781 0.00000 0.00171 -0.00103 0.00069 -1.05712 D21 3.13877 0.00001 0.00165 -0.00089 0.00076 3.13953 D22 -3.08926 0.00007 0.00187 -0.00085 0.00103 -3.08823 D23 0.00316 -0.00005 -0.00126 0.00021 -0.00106 0.00210 D24 2.84606 0.00012 0.00370 0.00776 0.01146 2.85752 D25 -1.34359 0.00007 0.00410 0.00692 0.01102 -1.33257 D26 0.78385 0.00013 0.00423 0.00756 0.01179 0.79564 Item Value Threshold Converged? Maximum Force 0.000607 0.002500 YES RMS Force 0.000135 0.001667 YES Maximum Displacement 0.031742 0.010000 NO RMS Displacement 0.008558 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455631 0.000000 3 C 2.419350 1.521824 0.000000 4 O 2.743941 2.423517 1.210355 0.000000 5 C 2.437584 1.529458 2.552469 3.634937 0.000000 6 O 2.809780 2.361843 3.747444 4.745443 1.427114 7 O 3.606541 2.397863 1.355142 2.250649 2.795353 8 H 1.016905 2.039477 2.540224 2.437255 3.328615 9 H 1.016291 2.024801 3.297964 3.710952 2.673195 10 H 2.161813 1.109523 2.100817 2.949879 2.124591 11 H 3.390951 2.170030 2.768495 3.965101 1.097497 12 H 2.642435 2.150943 2.832859 3.757125 1.098769 13 H 3.571317 3.197390 4.473726 5.491800 1.957174 14 H 4.275386 3.220882 1.874482 2.274401 3.737358 6 7 8 9 10 6 O 0.000000 7 O 4.122326 0.000000 8 H 3.748159 3.869694 0.000000 9 H 2.489842 4.387824 1.655001 0.000000 10 H 2.555787 2.753549 2.503219 2.400054 0.000000 11 H 2.092058 2.470400 4.172729 3.679332 2.457772 12 H 2.095227 3.084674 3.558505 3.004916 3.039228 13 H 0.968163 4.708442 4.558219 3.239891 3.489993 14 H 5.083187 0.976620 4.370820 5.140740 3.564477 11 12 13 14 11 H 0.000000 12 H 1.788606 0.000000 13 H 2.442339 2.259899 0.000000 14 H 3.417459 3.903448 5.660948 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 7 0 -0.482704 1.610116 -0.180207 2 6 0 -0.215607 0.271465 0.325295 3 6 0 1.240065 -0.073386 0.045934 4 8 0 2.119344 0.741050 -0.122951 5 6 0 -1.206992 -0.714569 -0.294495 6 8 0 -2.497459 -0.317239 0.167542 7 8 0 1.476816 -1.407513 0.067448 8 1 0 0.229196 2.254507 0.154539 9 1 0 -1.390123 1.912806 0.163037 10 1 0 -0.326237 0.170169 1.424632 11 1 0 -0.970658 -1.739669 0.018260 12 1 0 -1.134146 -0.647622 -1.388801 13 1 0 -3.161410 -0.742089 -0.394608 14 1 0 2.437895 -1.510363 -0.072325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6639096 1.8430681 1.3763790 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2340790505 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) = -398.940642199 A.U. after 10 cycles Convg = 0.4936D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000475480 RMS 0.000083650 Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 5.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00333 0.00506 0.00805 0.03830 Eigenvalues --- 0.04124 0.04313 0.04903 0.05457 0.05874 Eigenvalues --- 0.06278 0.06821 0.11208 0.13517 0.15804 Eigenvalues --- 0.16073 0.16196 0.16365 0.18194 0.18617 Eigenvalues --- 0.22899 0.25376 0.28954 0.29769 0.33919 Eigenvalues --- 0.34502 0.34696 0.34975 0.37539 0.42036 Eigenvalues --- 0.43891 0.44003 0.50090 0.51260 0.82404 Eigenvalues --- 0.990861000.000001000.000001000.000001000.00000 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: 0.434 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.73406 -0.67523 -0.07426 0.01126 -0.01137 DIIS coeff's: 0.01554 Cosine: 0.996 > 0.500 Length: 0.986 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00507002 RMS(Int)= 0.00003861 Iteration 2 RMS(Cart)= 0.00003690 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75074 -0.00009 -0.00093 -0.00010 -0.00103 2.74971 R2 1.92167 -0.00001 -0.00013 0.00001 -0.00012 1.92155 R3 1.92051 -0.00003 -0.00012 -0.00010 -0.00022 1.92029 R4 2.87583 -0.00009 0.00163 -0.00054 0.00109 2.87692 R5 2.89026 0.00001 -0.00021 0.00018 -0.00003 2.89023 R6 2.09670 0.00003 0.00020 -0.00006 0.00014 2.09684 R7 2.28724 -0.00007 -0.00014 0.00000 -0.00014 2.28710 R8 2.56085 0.00048 0.00013 0.00007 0.00020 2.56105 R9 2.69685 -0.00003 -0.00033 -0.00005 -0.00038 2.69647 R10 2.07397 -0.00002 -0.00002 0.00007 0.00005 2.07402 R11 2.07637 0.00002 0.00017 0.00004 0.00021 2.07658 R12 1.82956 0.00003 0.00009 0.00008 0.00017 1.82973 R13 1.84554 -0.00035 0.00089 -0.00049 0.00041 1.84595 A1 1.91769 0.00002 0.00022 0.00031 0.00053 1.91822 A2 1.89700 -0.00000 0.00138 -0.00026 0.00112 1.89812 A3 1.90198 -0.00000 0.00070 -0.00001 0.00069 1.90266 A4 1.89669 -0.00002 0.00020 -0.00038 -0.00018 1.89651 A5 1.91051 0.00002 0.00060 0.00018 0.00078 1.91129 A6 1.99297 -0.00001 0.00042 0.00003 0.00046 1.99343 A7 1.98181 0.00002 -0.00048 -0.00020 -0.00068 1.98113 A8 1.83027 0.00001 -0.00069 0.00037 -0.00032 1.82995 A9 1.85253 -0.00001 -0.00012 0.00001 -0.00011 1.85242 A10 2.17490 -0.00003 -0.00054 0.00010 -0.00044 2.17445 A11 1.96848 0.00007 -0.00007 -0.00019 -0.00026 1.96822 A12 2.13857 -0.00003 0.00059 0.00007 0.00067 2.13923 A13 1.84984 -0.00003 -0.00016 -0.00020 -0.00036 1.84948 A14 1.92528 -0.00000 -0.00038 0.00007 -0.00031 1.92497 A15 1.89793 0.00002 -0.00012 0.00008 -0.00004 1.89789 A16 1.94175 0.00002 0.00036 0.00022 0.00058 1.94233 A17 1.94489 0.00000 0.00017 -0.00012 0.00005 1.94494 A18 1.90334 -0.00001 0.00011 -0.00005 0.00005 1.90339 A19 1.88595 -0.00004 -0.00025 -0.00005 -0.00030 1.88565 A20 1.84765 0.00003 0.00045 -0.00017 0.00029 1.84794 D1 -0.87005 0.00002 0.00470 -0.00031 0.00439 -0.86566 D2 -3.04339 -0.00000 0.00477 0.00008 0.00485 -3.03854 D3 1.16605 0.00000 0.00422 -0.00008 0.00414 1.17020 D4 -2.94984 0.00001 0.00289 -0.00033 0.00256 -2.94728 D5 1.16001 -0.00001 0.00296 0.00006 0.00302 1.16303 D6 -0.91374 -0.00000 0.00242 -0.00010 0.00232 -0.91142 D7 0.40757 -0.00002 -0.00704 -0.00013 -0.00718 0.40039 D8 -2.78654 -0.00005 -0.00748 -0.00053 -0.00801 -2.79455 D9 2.53812 -0.00000 -0.00645 -0.00032 -0.00677 2.53134 D10 -0.65599 -0.00003 -0.00689 -0.00071 -0.00760 -0.66359 D11 -1.73035 -0.00000 -0.00726 -0.00018 -0.00744 -1.73779 D12 1.35873 -0.00003 -0.00770 -0.00058 -0.00827 1.35046 D13 -1.11212 0.00001 -0.00041 0.00046 0.00006 -1.11206 D14 3.06725 0.00001 -0.00053 0.00028 -0.00025 3.06699 D15 0.98072 0.00000 -0.00036 0.00025 -0.00011 0.98061 D16 3.04821 0.00001 -0.00077 0.00096 0.00019 3.04840 D17 0.94438 0.00001 -0.00090 0.00078 -0.00012 0.94426 D18 -1.14215 0.00001 -0.00073 0.00075 0.00003 -1.14212 D19 1.04670 0.00000 0.00038 0.00061 0.00100 1.04770 D20 -1.05712 -0.00000 0.00026 0.00043 0.00068 -1.05644 D21 3.13953 -0.00001 0.00043 0.00040 0.00083 3.14037 D22 -3.08823 0.00002 -0.00038 -0.00001 -0.00039 -3.08862 D23 0.00210 -0.00001 -0.00085 -0.00039 -0.00123 0.00087 D24 2.85752 0.00009 0.01104 0.00938 0.02041 2.87793 D25 -1.33257 0.00008 0.01068 0.00946 0.02014 -1.31243 D26 0.79564 0.00009 0.01118 0.00946 0.02065 0.81629 Item Value Threshold Converged? Maximum Force 0.000475 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.025115 0.010000 NO RMS Displacement 0.005066 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455085 0.000000 3 C 2.419229 1.522403 0.000000 4 O 2.742108 2.423705 1.210281 0.000000 5 C 2.437800 1.529443 2.552371 3.633172 0.000000 6 O 2.809761 2.361351 3.747243 4.744168 1.426910 7 O 3.607623 2.398234 1.355249 2.251089 2.797710 8 H 1.016840 2.039308 2.538483 2.434040 3.328673 9 H 1.016175 2.025009 3.298161 3.709327 2.675779 10 H 2.161703 1.109599 2.101122 2.952513 2.124545 11 H 3.390810 2.169812 2.767778 3.963532 1.097525 12 H 2.642904 2.150981 2.832536 3.753236 1.098880 13 H 3.580730 3.199293 4.474761 5.493410 1.956860 14 H 4.276527 3.221685 1.874924 2.275452 3.739065 6 7 8 9 10 6 O 0.000000 7 O 4.123136 0.000000 8 H 3.749373 3.868116 0.000000 9 H 2.492583 4.389030 1.655260 0.000000 10 H 2.555696 2.749723 2.504993 2.400138 0.000000 11 H 2.092309 2.471206 4.172300 3.681465 2.457176 12 H 2.095171 3.089871 3.557607 3.008003 3.039297 13 H 0.968251 4.707330 4.567713 3.253372 3.487904 14 H 5.083925 0.976835 4.369183 5.141890 3.562316 11 12 13 14 11 H 0.000000 12 H 1.788753 0.000000 13 H 2.434920 2.265795 0.000000 14 H 3.417805 3.907047 5.659949 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 7 0 -0.482000 1.611071 -0.175565 2 6 0 -0.216117 0.271101 0.325494 3 6 0 1.239932 -0.073845 0.045060 4 8 0 2.117959 0.740951 -0.128021 5 6 0 -1.207211 -0.713162 -0.297525 6 8 0 -2.497503 -0.316731 0.165146 7 8 0 1.477558 -1.407824 0.072117 8 1 0 0.232371 2.253392 0.157694 9 1 0 -1.387940 1.915268 0.169903 10 1 0 -0.326666 0.165920 1.424551 11 1 0 -0.970619 -1.739077 0.012452 12 1 0 -1.133880 -0.643032 -1.391710 13 1 0 -3.161591 -0.754680 -0.386849 14 1 0 2.438592 -1.511030 -0.069196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6612372 1.8433332 1.3764522 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2276366243 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) = -398.940646436 A.U. after 10 cycles Convg = 0.3980D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000554376 RMS 0.000103354 Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 4.10D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00219 0.00504 0.00789 0.03908 Eigenvalues --- 0.04145 0.04321 0.04940 0.05507 0.05876 Eigenvalues --- 0.06284 0.06891 0.11212 0.13492 0.15776 Eigenvalues --- 0.16055 0.16188 0.16396 0.18321 0.18765 Eigenvalues --- 0.22937 0.25247 0.28926 0.30334 0.34001 Eigenvalues --- 0.34529 0.34669 0.35282 0.40733 0.42050 Eigenvalues --- 0.43700 0.43992 0.45303 0.51284 0.82713 Eigenvalues --- 0.990341000.000001000.000001000.000001000.00000 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: 0.476 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.46831 -1.84258 -0.52540 0.78281 0.16847 DIIS coeff's: -0.07715 -0.06023 0.01661 0.06759 0.01708 DIIS coeff's: -0.01030 -0.00520 Cosine: 0.598 > 0.500 Length: 2.832 GDIIS step was calculated using 12 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00919504 RMS(Int)= 0.00008427 Iteration 2 RMS(Cart)= 0.00009397 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74971 0.00011 0.00067 0.00029 0.00095 2.75067 R2 1.92155 0.00000 0.00004 0.00003 0.00006 1.92161 R3 1.92029 0.00002 0.00001 0.00014 0.00014 1.92043 R4 2.87692 -0.00032 -0.00092 -0.00011 -0.00103 2.87590 R5 2.89023 0.00001 -0.00053 0.00030 -0.00022 2.89001 R6 2.09684 -0.00000 0.00000 -0.00030 -0.00030 2.09654 R7 2.28710 -0.00002 0.00012 -0.00014 -0.00002 2.28708 R8 2.56105 0.00035 0.00069 0.00002 0.00071 2.56176 R9 2.69647 0.00002 -0.00010 0.00005 -0.00005 2.69642 R10 2.07402 -0.00001 0.00017 -0.00005 0.00012 2.07414 R11 2.07658 0.00001 0.00020 -0.00011 0.00009 2.07668 R12 1.82973 -0.00001 -0.00002 0.00012 0.00010 1.82983 R13 1.84595 -0.00055 -0.00108 0.00006 -0.00102 1.84493 A1 1.91822 0.00001 -0.00007 -0.00023 -0.00028 1.91794 A2 1.89812 -0.00001 -0.00040 0.00010 -0.00029 1.89782 A3 1.90266 -0.00001 -0.00061 -0.00005 -0.00063 1.90204 A4 1.89651 0.00005 -0.00088 0.00028 -0.00060 1.89591 A5 1.91129 -0.00005 -0.00015 -0.00021 -0.00037 1.91092 A6 1.99343 -0.00000 -0.00039 -0.00002 -0.00040 1.99303 A7 1.98113 0.00001 0.00017 0.00009 0.00026 1.98140 A8 1.82995 -0.00000 0.00072 0.00021 0.00096 1.83092 A9 1.85242 0.00000 0.00054 -0.00034 0.00022 1.85264 A10 2.17445 0.00016 0.00019 0.00009 0.00032 2.17477 A11 1.96822 0.00002 0.00045 -0.00006 0.00041 1.96863 A12 2.13923 -0.00019 -0.00060 -0.00004 -0.00061 2.13862 A13 1.84948 -0.00002 -0.00075 0.00034 -0.00041 1.84907 A14 1.92497 0.00001 -0.00020 0.00002 -0.00018 1.92479 A15 1.89789 0.00002 0.00073 -0.00039 0.00034 1.89824 A16 1.94233 0.00001 0.00043 0.00004 0.00047 1.94281 A17 1.94494 -0.00000 0.00009 -0.00013 -0.00004 1.94489 A18 1.90339 -0.00000 -0.00030 0.00011 -0.00019 1.90320 A19 1.88565 0.00000 -0.00026 0.00025 -0.00001 1.88565 A20 1.84794 -0.00001 -0.00033 0.00026 -0.00008 1.84786 D1 -0.86566 -0.00002 -0.00608 -0.00157 -0.00766 -0.87332 D2 -3.03854 -0.00003 -0.00563 -0.00172 -0.00735 -3.04589 D3 1.17020 0.00001 -0.00596 -0.00113 -0.00710 1.16310 D4 -2.94728 -0.00001 -0.00513 -0.00143 -0.00655 -2.95382 D5 1.16303 -0.00002 -0.00467 -0.00158 -0.00624 1.15679 D6 -0.91142 0.00002 -0.00500 -0.00099 -0.00599 -0.91741 D7 0.40039 0.00001 0.01668 -0.00045 0.01622 0.41661 D8 -2.79455 0.00001 0.01925 -0.00061 0.01864 -2.77591 D9 2.53134 -0.00002 0.01595 -0.00046 0.01549 2.54683 D10 -0.66359 -0.00001 0.01852 -0.00062 0.01791 -0.64568 D11 -1.73779 -0.00001 0.01717 -0.00070 0.01646 -1.72133 D12 1.35046 -0.00001 0.01974 -0.00086 0.01888 1.36934 D13 -1.11206 0.00002 -0.00054 0.00040 -0.00015 -1.11221 D14 3.06699 0.00003 -0.00050 0.00013 -0.00037 3.06662 D15 0.98061 0.00002 -0.00047 0.00023 -0.00025 0.98037 D16 3.04840 -0.00000 0.00059 0.00013 0.00072 3.04911 D17 0.94426 -0.00000 0.00063 -0.00013 0.00049 0.94476 D18 -1.14212 -0.00001 0.00066 -0.00004 0.00062 -1.14150 D19 1.04770 -0.00001 -0.00076 0.00004 -0.00071 1.04698 D20 -1.05644 -0.00001 -0.00072 -0.00022 -0.00094 -1.05738 D21 3.14037 -0.00002 -0.00069 -0.00013 -0.00081 3.13955 D22 -3.08862 0.00001 -0.00185 -0.00024 -0.00208 -3.09070 D23 0.00087 0.00003 0.00072 -0.00040 0.00031 0.00118 D24 2.87793 0.00005 0.02261 0.00169 0.02430 2.90224 D25 -1.31243 0.00005 0.02215 0.00195 0.02410 -1.28834 D26 0.81629 0.00005 0.02213 0.00203 0.02416 0.84045 Item Value Threshold Converged? Maximum Force 0.000554 0.002500 YES RMS Force 0.000103 0.001667 YES Maximum Displacement 0.033772 0.010000 NO RMS Displacement 0.009191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455590 0.000000 3 C 2.418664 1.521859 0.000000 4 O 2.744602 2.423398 1.210270 0.000000 5 C 2.437793 1.529326 2.552041 3.636316 0.000000 6 O 2.809188 2.360873 3.746532 4.745310 1.426885 7 O 3.604758 2.398400 1.355623 2.251038 2.791257 8 H 1.016873 2.039585 2.540870 2.438284 3.328898 9 H 1.016250 2.025306 3.298096 3.711750 2.672591 10 H 2.161752 1.109442 2.101291 2.946999 2.124495 11 H 3.390915 2.169625 2.767690 3.965196 1.097588 12 H 2.642910 2.151169 2.832371 3.760868 1.098930 13 H 3.590784 3.201496 4.475712 5.500538 1.956868 14 H 4.273579 3.221183 1.874808 2.275009 3.733593 6 7 8 9 10 6 O 0.000000 7 O 4.120115 0.000000 8 H 3.746806 3.870830 0.000000 9 H 2.488395 4.387497 1.654977 0.000000 10 H 2.554919 2.759566 2.502306 2.401884 0.000000 11 H 2.092666 2.466763 4.172676 3.679175 2.457432 12 H 2.095156 3.076130 3.559725 3.003476 3.039413 13 H 0.968302 4.698097 4.575499 3.259922 3.484604 14 H 5.080819 0.976293 4.372198 5.140373 3.569490 11 12 13 14 11 H 0.000000 12 H 1.788725 0.000000 13 H 2.426326 2.273155 0.000000 14 H 3.413924 3.895619 5.651760 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 7 0 -0.479718 1.610563 -0.186745 2 6 0 -0.215647 0.273650 0.324796 3 6 0 1.239805 -0.074132 0.047733 4 8 0 2.121697 0.738580 -0.115116 5 6 0 -1.207307 -0.713734 -0.292067 6 8 0 -2.497277 -0.311939 0.166779 7 8 0 1.472558 -1.409550 0.061880 8 1 0 0.231237 2.255827 0.148229 9 1 0 -1.388404 1.915674 0.150836 10 1 0 -0.327742 0.177217 1.424340 11 1 0 -0.972008 -1.737711 0.025431 12 1 0 -1.133165 -0.651735 -1.386739 13 1 0 -3.161888 -0.769938 -0.368138 14 1 0 2.433059 -1.514713 -0.077861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6632544 1.8442774 1.3765510 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2539296843 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) = -398.940647420 A.U. after 10 cycles Convg = 0.9897D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000183377 RMS 0.000054430 Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D-01 RLast= 6.20D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00155 0.00163 0.00506 0.00764 0.03802 Eigenvalues --- 0.04125 0.04508 0.04934 0.05668 0.05878 Eigenvalues --- 0.06347 0.06871 0.11219 0.13511 0.15760 Eigenvalues --- 0.16108 0.16117 0.16416 0.18429 0.18972 Eigenvalues --- 0.22991 0.24568 0.28816 0.30424 0.34173 Eigenvalues --- 0.34526 0.34739 0.35286 0.36035 0.42031 Eigenvalues --- 0.42769 0.44052 0.44098 0.51334 0.69320 Eigenvalues --- 0.990751000.000001000.000001000.000001000.00000 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: 1.17168 0.21008 -0.67714 0.39156 -0.06393 DIIS coeff's: -0.09954 0.14440 -0.09309 -0.07503 0.15381 DIIS coeff's: -0.03286 -0.02100 -0.01053 0.00159 Cosine: 0.761 > 0.500 Length: 1.158 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00764164 RMS(Int)= 0.00004213 Iteration 2 RMS(Cart)= 0.00005655 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75067 -0.00004 -0.00057 -0.00002 -0.00059 2.75008 R2 1.92161 0.00001 -0.00008 0.00003 -0.00005 1.92156 R3 1.92043 0.00001 -0.00011 0.00004 -0.00007 1.92036 R4 2.87590 -0.00003 -0.00048 -0.00004 -0.00052 2.87538 R5 2.89001 0.00000 0.00022 0.00004 0.00027 2.89027 R6 2.09654 0.00008 0.00031 -0.00006 0.00025 2.09680 R7 2.28708 -0.00005 -0.00013 0.00006 -0.00007 2.28701 R8 2.56176 0.00013 0.00054 0.00002 0.00056 2.56232 R9 2.69642 -0.00000 -0.00007 -0.00003 -0.00010 2.69633 R10 2.07414 -0.00008 -0.00014 -0.00002 -0.00017 2.07397 R11 2.07668 0.00002 0.00009 0.00001 0.00010 2.07678 R12 1.82983 -0.00001 0.00001 -0.00001 0.00000 1.82983 R13 1.84493 -0.00005 -0.00032 0.00011 -0.00020 1.84472 A1 1.91794 -0.00003 0.00026 0.00007 0.00033 1.91827 A2 1.89782 -0.00004 0.00050 -0.00029 0.00022 1.89804 A3 1.90204 0.00002 0.00052 -0.00012 0.00040 1.90243 A4 1.89591 -0.00005 0.00086 0.00005 0.00090 1.89681 A5 1.91092 -0.00003 0.00016 -0.00014 0.00003 1.91095 A6 1.99303 -0.00000 0.00027 0.00009 0.00036 1.99339 A7 1.98140 0.00013 -0.00045 0.00023 -0.00021 1.98118 A8 1.83092 -0.00003 -0.00033 -0.00016 -0.00050 1.83041 A9 1.85264 -0.00002 -0.00057 -0.00006 -0.00063 1.85201 A10 2.17477 -0.00008 0.00066 0.00013 0.00082 2.17559 A11 1.96863 0.00018 -0.00049 -0.00016 -0.00062 1.96801 A12 2.13862 -0.00010 -0.00037 0.00002 -0.00032 2.13830 A13 1.84907 -0.00003 -0.00024 0.00016 -0.00008 1.84899 A14 1.92479 0.00003 0.00018 -0.00011 0.00007 1.92486 A15 1.89824 0.00000 -0.00006 -0.00009 -0.00016 1.89808 A16 1.94281 0.00000 0.00009 -0.00008 0.00001 1.94282 A17 1.94489 0.00000 -0.00013 -0.00000 -0.00014 1.94476 A18 1.90320 -0.00000 0.00016 0.00012 0.00028 1.90348 A19 1.88565 -0.00003 -0.00002 -0.00008 -0.00010 1.88555 A20 1.84786 -0.00002 -0.00042 0.00012 -0.00029 1.84757 D1 -0.87332 0.00006 0.00475 -0.00069 0.00406 -0.86926 D2 -3.04589 -0.00006 0.00461 -0.00091 0.00370 -3.04218 D3 1.16310 -0.00002 0.00505 -0.00080 0.00425 1.16735 D4 -2.95382 0.00008 0.00366 -0.00041 0.00325 -2.95057 D5 1.15679 -0.00004 0.00352 -0.00063 0.00290 1.15969 D6 -0.91741 0.00001 0.00396 -0.00052 0.00344 -0.91396 D7 0.41661 -0.00001 -0.01588 -0.00015 -0.01602 0.40058 D8 -2.77591 -0.00011 -0.01832 -0.00022 -0.01853 -2.79444 D9 2.54683 0.00001 -0.01532 -0.00014 -0.01547 2.53136 D10 -0.64568 -0.00009 -0.01777 -0.00021 -0.01798 -0.66366 D11 -1.72133 0.00004 -0.01644 -0.00019 -0.01664 -1.73796 D12 1.36934 -0.00007 -0.01888 -0.00027 -0.01915 1.35020 D13 -1.11221 0.00003 0.00051 0.00012 0.00063 -1.11157 D14 3.06662 0.00003 0.00045 0.00018 0.00063 3.06725 D15 0.98037 0.00001 0.00019 0.00015 0.00034 0.98071 D16 3.04911 0.00002 -0.00041 0.00001 -0.00041 3.04871 D17 0.94476 0.00002 -0.00048 0.00006 -0.00041 0.94435 D18 -1.14150 0.00000 -0.00074 0.00004 -0.00070 -1.14220 D19 1.04698 -0.00000 0.00058 0.00012 0.00069 1.04767 D20 -1.05738 0.00000 0.00051 0.00018 0.00069 -1.05669 D21 3.13955 -0.00002 0.00025 0.00015 0.00040 3.13995 D22 -3.09070 0.00009 0.00252 0.00023 0.00277 -3.08793 D23 0.00118 -0.00001 0.00020 0.00017 0.00035 0.00154 D24 2.90224 0.00000 0.00275 0.00054 0.00329 2.90552 D25 -1.28834 0.00002 0.00287 0.00046 0.00333 -1.28501 D26 0.84045 0.00002 0.00304 0.00056 0.00360 0.84405 Item Value Threshold Converged? Maximum Force 0.000183 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.031568 0.010000 NO RMS Displacement 0.007642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455278 0.000000 3 C 2.418971 1.521585 0.000000 4 O 2.742973 2.423626 1.210231 0.000000 5 C 2.437686 1.529466 2.551751 3.632968 0.000000 6 O 2.808684 2.360876 3.746148 4.743617 1.426834 7 O 3.607913 2.397918 1.355922 2.251077 2.797076 8 H 1.016847 2.039515 2.540044 2.437550 3.328794 9 H 1.016213 2.025153 3.298012 3.710887 2.673980 10 H 2.161824 1.109577 2.100762 2.952836 2.124232 11 H 3.390726 2.169735 2.767271 3.963070 1.097500 12 H 2.642923 2.151216 2.832310 3.753313 1.098985 13 H 3.591829 3.201822 4.475503 5.497745 1.956758 14 H 4.276148 3.220514 1.874790 2.274667 3.737854 6 7 8 9 10 6 O 0.000000 7 O 4.122345 0.000000 8 H 3.747408 3.870135 0.000000 9 H 2.489500 4.388935 1.655159 0.000000 10 H 2.554769 2.749545 2.504144 2.401034 0.000000 11 H 2.092561 2.470294 4.172532 3.680010 2.456811 12 H 2.095058 3.089663 3.558706 3.005663 3.039252 13 H 0.968303 4.702589 4.577162 3.263197 3.483983 14 H 5.082474 0.976186 4.370913 5.141312 3.561245 11 12 13 14 11 H 0.000000 12 H 1.788876 0.000000 13 H 2.424924 2.274043 0.000000 14 H 3.416394 3.906430 5.655437 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 7 0 -0.481688 1.611674 -0.175894 2 6 0 -0.215786 0.271483 0.325123 3 6 0 1.239479 -0.073590 0.045211 4 8 0 2.118639 0.739970 -0.127584 5 6 0 -1.207015 -0.712377 -0.298378 6 8 0 -2.497000 -0.314900 0.164014 7 8 0 1.476624 -1.408340 0.072231 8 1 0 0.230681 2.254693 0.160310 9 1 0 -1.389126 1.914499 0.166953 10 1 0 -0.327238 0.166046 1.424041 11 1 0 -0.970776 -1.738351 0.011579 12 1 0 -1.133557 -0.642124 -1.392653 13 1 0 -3.161485 -0.771918 -0.371901 14 1 0 2.437148 -1.511501 -0.068097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6606976 1.8438875 1.3766224 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2395764689 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) = -398.940650021 A.U. after 10 cycles Convg = 0.5314D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000038625 RMS 0.000012273 Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 4.40D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00150 0.00186 0.00505 0.00724 0.03786 Eigenvalues --- 0.04103 0.04297 0.04962 0.05501 0.05881 Eigenvalues --- 0.06276 0.06862 0.11208 0.13525 0.15708 Eigenvalues --- 0.15914 0.16101 0.16332 0.18513 0.18539 Eigenvalues --- 0.22879 0.24198 0.27852 0.29050 0.31767 Eigenvalues --- 0.34463 0.34560 0.34783 0.36102 0.42023 Eigenvalues --- 0.43906 0.44021 0.47938 0.51361 0.66871 Eigenvalues --- 0.990331000.000001000.000001000.000001000.00000 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: 0.206 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08821 0.03735 -0.17400 0.04743 0.08092 DIIS coeff's: -0.06314 -0.03637 0.02468 0.00392 -0.03310 DIIS coeff's: 0.04761 -0.02349 Cosine: 0.532 > 0.500 Length: 1.485 GDIIS step was calculated using 12 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00070682 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75008 0.00004 -0.00001 0.00010 0.00009 2.75017 R2 1.92156 0.00000 -0.00000 0.00001 0.00001 1.92157 R3 1.92036 0.00001 0.00001 0.00001 0.00002 1.92038 R4 2.87538 0.00000 -0.00004 -0.00001 -0.00004 2.87534 R5 2.89027 -0.00001 -0.00002 0.00001 -0.00001 2.89026 R6 2.09680 0.00000 -0.00001 0.00001 0.00000 2.09680 R7 2.28701 -0.00002 -0.00003 0.00001 -0.00002 2.28698 R8 2.56232 -0.00000 0.00003 -0.00000 0.00003 2.56235 R9 2.69633 -0.00001 -0.00003 -0.00001 -0.00004 2.69628 R10 2.07397 -0.00000 -0.00002 0.00003 0.00000 2.07398 R11 2.07678 0.00000 0.00002 0.00001 0.00003 2.07681 R12 1.82983 0.00000 0.00002 -0.00000 0.00002 1.82984 R13 1.84472 0.00002 -0.00001 0.00002 0.00001 1.84473 A1 1.91827 0.00000 -0.00005 0.00008 0.00003 1.91830 A2 1.89804 -0.00001 0.00007 -0.00013 -0.00006 1.89798 A3 1.90243 -0.00000 0.00001 -0.00008 -0.00007 1.90237 A4 1.89681 0.00001 0.00005 0.00004 0.00009 1.89690 A5 1.91095 -0.00001 -0.00002 -0.00002 -0.00004 1.91091 A6 1.99339 -0.00000 0.00002 -0.00006 -0.00004 1.99335 A7 1.98118 0.00001 -0.00000 -0.00000 -0.00000 1.98118 A8 1.83041 -0.00001 -0.00000 -0.00001 -0.00001 1.83040 A9 1.85201 0.00001 -0.00005 0.00005 -0.00000 1.85201 A10 2.17559 -0.00004 0.00004 -0.00010 -0.00006 2.17553 A11 1.96801 0.00004 -0.00000 0.00005 0.00005 1.96806 A12 2.13830 -0.00000 -0.00006 0.00005 0.00000 2.13831 A13 1.84899 -0.00004 -0.00010 -0.00009 -0.00019 1.84880 A14 1.92486 0.00001 -0.00002 0.00001 -0.00001 1.92485 A15 1.89808 0.00001 -0.00003 0.00005 0.00002 1.89810 A16 1.94282 0.00001 0.00011 -0.00003 0.00008 1.94290 A17 1.94476 0.00001 -0.00000 0.00006 0.00005 1.94481 A18 1.90348 -0.00000 0.00004 0.00000 0.00004 1.90352 A19 1.88555 -0.00001 -0.00003 -0.00006 -0.00009 1.88546 A20 1.84757 0.00001 -0.00002 0.00003 0.00002 1.84759 D1 -0.86926 -0.00000 0.00004 -0.00047 -0.00043 -0.86969 D2 -3.04218 -0.00001 0.00002 -0.00048 -0.00046 -3.04264 D3 1.16735 -0.00001 0.00009 -0.00049 -0.00041 1.16694 D4 -2.95057 0.00000 0.00001 -0.00035 -0.00033 -2.95091 D5 1.15969 -0.00000 -0.00001 -0.00036 -0.00036 1.15933 D6 -0.91396 0.00000 0.00006 -0.00037 -0.00031 -0.91427 D7 0.40058 -0.00001 -0.00086 -0.00015 -0.00101 0.39958 D8 -2.79444 -0.00000 -0.00086 -0.00018 -0.00103 -2.79547 D9 2.53136 -0.00001 -0.00085 -0.00015 -0.00099 2.53037 D10 -0.66366 -0.00001 -0.00084 -0.00017 -0.00102 -0.66468 D11 -1.73796 -0.00000 -0.00091 -0.00010 -0.00101 -1.73897 D12 1.35020 -0.00000 -0.00091 -0.00012 -0.00103 1.34917 D13 -1.11157 0.00001 0.00031 -0.00027 0.00005 -1.11153 D14 3.06725 0.00001 0.00025 -0.00018 0.00007 3.06732 D15 0.98071 0.00001 0.00023 -0.00022 0.00001 0.98072 D16 3.04871 -0.00000 0.00026 -0.00030 -0.00004 3.04867 D17 0.94435 0.00000 0.00020 -0.00022 -0.00002 0.94432 D18 -1.14220 -0.00000 0.00018 -0.00026 -0.00007 -1.14227 D19 1.04767 -0.00000 0.00029 -0.00032 -0.00002 1.04765 D20 -1.05669 -0.00000 0.00023 -0.00023 -0.00000 -1.05669 D21 3.13995 -0.00000 0.00022 -0.00027 -0.00005 3.13990 D22 -3.08793 0.00000 0.00006 0.00003 0.00009 -3.08784 D23 0.00154 0.00000 0.00008 -0.00000 0.00007 0.00161 D24 2.90552 0.00001 0.00285 0.00016 0.00300 2.90853 D25 -1.28501 -0.00000 0.00283 0.00009 0.00292 -1.28208 D26 0.84405 0.00001 0.00295 0.00012 0.00306 0.84711 Item Value Threshold Converged? Maximum Force 0.000039 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.003229 0.010000 YES RMS Displacement 0.000707 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4553 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0168 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0162 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5216 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5295 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1096 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2102 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3559 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4268 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0975 -DE/DX = 0.0 ! ! R11 R(5,12) 1.099 -DE/DX = 0.0 ! ! R12 R(6,13) 0.9683 -DE/DX = 0.0 ! ! R13 R(7,14) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9088 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.7497 -DE/DX = 0.0 ! ! A3 A(8,1,9) 109.0013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.6792 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.4896 -DE/DX = 0.0 ! ! A6 A(1,2,10) 114.2127 -DE/DX = 0.0 ! ! A7 A(3,2,5) 113.5134 -DE/DX = 0.0 ! ! A8 A(3,2,10) 104.875 -DE/DX = 0.0 ! ! A9 A(5,2,10) 106.1122 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.6519 -DE/DX = 0.0 ! ! A11 A(2,3,7) 112.7587 -DE/DX = 0.0 ! ! A12 A(4,3,7) 122.5158 -DE/DX = 0.0 ! ! A13 A(2,5,6) 105.9395 -DE/DX = 0.0 ! ! A14 A(2,5,11) 110.2864 -DE/DX = 0.0 ! ! A15 A(2,5,12) 108.7519 -DE/DX = 0.0 ! ! A16 A(6,5,11) 111.3153 -DE/DX = 0.0 ! ! A17 A(6,5,12) 111.4263 -DE/DX = 0.0 ! ! A18 A(11,5,12) 109.0614 -DE/DX = 0.0 ! ! A19 A(5,6,13) 108.0339 -DE/DX = 0.0 ! ! A20 A(3,7,14) 105.8579 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -49.805 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -174.3041 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) 66.8842 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -169.0555 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 66.4454 -DE/DX = 0.0 ! ! D6 D(9,1,2,10) -52.3663 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 22.9517 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -160.1098 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 145.0363 -DE/DX = 0.0 ! ! D10 D(5,2,3,7) -38.0252 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -99.578 -DE/DX = 0.0 ! ! D12 D(10,2,3,7) 77.3605 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -63.6885 -DE/DX = 0.0 ! ! D14 D(1,2,5,11) 175.7405 -DE/DX = 0.0 ! ! D15 D(1,2,5,12) 56.1903 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 174.6781 -DE/DX = 0.0 ! ! D17 D(3,2,5,11) 54.107 -DE/DX = 0.0 ! ! D18 D(3,2,5,12) -65.4432 -DE/DX = 0.0 ! ! D19 D(10,2,5,6) 60.0273 -DE/DX = 0.0 ! ! D20 D(10,2,5,11) -60.5437 -DE/DX = 0.0 ! ! D21 D(10,2,5,12) 179.9061 -DE/DX = 0.0 ! ! D22 D(2,3,7,14) -176.9254 -DE/DX = 0.0 ! ! D23 D(4,3,7,14) 0.088 -DE/DX = 0.0 ! ! D24 D(2,5,6,13) 166.4743 -DE/DX = 0.0 ! ! D25 D(11,5,6,13) -73.6254 -DE/DX = 0.0 ! ! D26 D(12,5,6,13) 48.3604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455278 0.000000 3 C 2.418971 1.521585 0.000000 4 O 2.742973 2.423626 1.210231 0.000000 5 C 2.437686 1.529466 2.551751 3.632968 0.000000 6 O 2.808684 2.360876 3.746148 4.743617 1.426834 7 O 3.607913 2.397918 1.355922 2.251077 2.797076 8 H 1.016847 2.039515 2.540044 2.437550 3.328794 9 H 1.016213 2.025153 3.298012 3.710887 2.673980 10 H 2.161824 1.109577 2.100762 2.952836 2.124232 11 H 3.390726 2.169735 2.767271 3.963070 1.097500 12 H 2.642923 2.151216 2.832310 3.753313 1.098985 13 H 3.591829 3.201822 4.475503 5.497745 1.956758 14 H 4.276148 3.220514 1.874790 2.274667 3.737854 6 7 8 9 10 6 O 0.000000 7 O 4.122345 0.000000 8 H 3.747408 3.870135 0.000000 9 H 2.489500 4.388935 1.655159 0.000000 10 H 2.554769 2.749545 2.504144 2.401034 0.000000 11 H 2.092561 2.470294 4.172532 3.680010 2.456811 12 H 2.095058 3.089663 3.558706 3.005663 3.039252 13 H 0.968303 4.702589 4.577162 3.263197 3.483983 14 H 5.082474 0.976186 4.370913 5.141312 3.561245 11 12 13 14 11 H 0.000000 12 H 1.788876 0.000000 13 H 2.424924 2.274043 0.000000 14 H 3.416394 3.906430 5.655437 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 7 0 -0.481688 1.611674 -0.175894 2 6 0 -0.215786 0.271483 0.325123 3 6 0 1.239479 -0.073590 0.045211 4 8 0 2.118639 0.739970 -0.127584 5 6 0 -1.207015 -0.712377 -0.298378 6 8 0 -2.497000 -0.314900 0.164014 7 8 0 1.476624 -1.408340 0.072231 8 1 0 0.230681 2.254693 0.160310 9 1 0 -1.389126 1.914499 0.166953 10 1 0 -0.327238 0.166046 1.424041 11 1 0 -0.970776 -1.738351 0.011579 12 1 0 -1.133557 -0.642124 -1.392653 13 1 0 -3.161485 -0.771918 -0.371901 14 1 0 2.437148 -1.511501 -0.068097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6606976 1.8438875 1.3766224 ********************************************************************** 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 -- -19.20361 -19.15132 -19.14476 -14.30914 -10.32455 Alpha occ. eigenvalues -- -10.23576 -10.23062 -1.11149 -1.02316 -1.02070 Alpha occ. eigenvalues -- -0.88567 -0.74638 -0.65832 -0.58745 -0.53585 Alpha occ. eigenvalues -- -0.50153 -0.48991 -0.47671 -0.44401 -0.43887 Alpha occ. eigenvalues -- -0.40729 -0.39609 -0.38304 -0.34282 -0.32250 Alpha occ. eigenvalues -- -0.28237 -0.27499 -0.23465 Alpha virt. eigenvalues -- 0.00523 0.06681 0.07005 0.10900 0.14320 Alpha virt. eigenvalues -- 0.15586 0.16283 0.18712 0.20339 0.21842 Alpha virt. eigenvalues -- 0.24017 0.26941 0.33385 0.37984 0.52269 Alpha virt. eigenvalues -- 0.55007 0.55045 0.57473 0.63355 0.63755 Alpha virt. eigenvalues -- 0.66652 0.68527 0.71400 0.73395 0.75876 Alpha virt. eigenvalues -- 0.77355 0.81056 0.83963 0.85451 0.87674 Alpha virt. eigenvalues -- 0.88780 0.90623 0.92532 0.94587 0.94760 Alpha virt. eigenvalues -- 0.97274 0.99410 1.02106 1.04837 1.08193 Alpha virt. eigenvalues -- 1.08946 1.13333 1.23905 1.26294 1.29673 Alpha virt. eigenvalues -- 1.36467 1.42079 1.44708 1.51143 1.56615 Alpha virt. eigenvalues -- 1.62011 1.65083 1.69350 1.72141 1.76574 Alpha virt. eigenvalues -- 1.78510 1.79625 1.80869 1.85615 1.90132 Alpha virt. eigenvalues -- 1.91378 1.92055 1.99047 2.02434 2.06133 Alpha virt. eigenvalues -- 2.08762 2.14456 2.21855 2.25302 2.28612 Alpha virt. eigenvalues -- 2.35361 2.38832 2.42610 2.46347 2.53819 Alpha virt. eigenvalues -- 2.55928 2.60835 2.66373 2.66539 2.76189 Alpha virt. eigenvalues -- 2.86514 2.90384 2.99489 3.10907 3.75282 Alpha virt. eigenvalues -- 3.78018 3.87872 4.12059 4.27324 4.35808 Alpha virt. eigenvalues -- 4.59538 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.722541 2 C -0.067926 3 C 0.595946 4 O -0.464553 5 C -0.022537 6 O -0.629948 7 O -0.571189 8 H 0.314365 9 H 0.316339 10 H 0.158145 11 H 0.143191 12 H 0.140165 13 H 0.399084 14 H 0.411459 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.091837 2 C 0.090219 3 C 0.595946 4 O -0.464553 5 C 0.260819 6 O -0.230864 7 O -0.159730 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): = 826.8393 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8628 Y= -1.9565 Z= 0.3184 Tot= 2.1619 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H7N1O3\MILO\21-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_serine_3365\\0,1\N,1.5697373187,-0 .4172229381,-0.4714913776\C,0.1245860649,-0.3126156559,-0.3357392314\C ,-0.2622862549,1.1586971592,-0.3638608856\O,0.4074298578,2.0369753075, -0.8586012341\C,-0.3223248381,-1.0368892828,0.9350736658\O,0.005348902 1,-2.411593694,0.7384166884\O,-1.4859900819,1.3896467957,0.1725497021\ H,1.8845738713,0.1402910779,-1.2614491175\H,1.8128457443,-1.3902196042 ,-0.6353962541\H,-0.4452729764,-0.7729576642,-1.1691095627\H,-1.400321 5092,-0.9020450806,1.090788246\H,0.2198352044,-0.6135872276,1.79218836 11\H,-0.0626619915,-2.8612323166,1.5932909317\H,-1.6513188282,2.344930 7853,0.0583644956\\Version=IA64L-G03RevC.02\State=1-A\HF=-398.94065\RM SD=5.314e-09\RMSF=1.246e-05\Dipole=-0.686843,-0.3528343,0.3566096\PG=C 01 [X(C3H7N1O3)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 3 minutes 30.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:02:08 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9912.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12171. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- L_serine_3365 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.5697373187,-0.4172229381,-0.4714913776 C,0,0.1245860649,-0.3126156559,-0.3357392314 C,0,-0.2622862549,1.1586971592,-0.3638608856 O,0,0.4074298578,2.0369753075,-0.8586012341 C,0,-0.3223248381,-1.0368892828,0.9350736658 O,0,0.0053489021,-2.411593694,0.7384166884 O,0,-1.4859900819,1.3896467957,0.1725497021 H,0,1.8845738713,0.1402910779,-1.2614491175 H,0,1.8128457443,-1.3902196042,-0.6353962541 H,0,-0.4452729764,-0.7729576642,-1.1691095627 H,0,-1.4003215092,-0.9020450806,1.090788246 H,0,0.2198352044,-0.6135872276,1.7921883611 H,0,-0.0626619915,-2.8612323166,1.5932909317 H,0,-1.6513188282,2.3449307853,0.0583644956 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455278 0.000000 3 C 2.418971 1.521585 0.000000 4 O 2.742973 2.423626 1.210231 0.000000 5 C 2.437686 1.529466 2.551751 3.632968 0.000000 6 O 2.808684 2.360876 3.746148 4.743617 1.426834 7 O 3.607913 2.397918 1.355922 2.251077 2.797076 8 H 1.016847 2.039515 2.540044 2.437550 3.328794 9 H 1.016213 2.025153 3.298012 3.710887 2.673980 10 H 2.161824 1.109577 2.100762 2.952836 2.124232 11 H 3.390726 2.169735 2.767271 3.963070 1.097500 12 H 2.642923 2.151216 2.832310 3.753313 1.098985 13 H 3.591829 3.201822 4.475503 5.497745 1.956758 14 H 4.276148 3.220514 1.874790 2.274667 3.737854 6 7 8 9 10 6 O 0.000000 7 O 4.122345 0.000000 8 H 3.747408 3.870135 0.000000 9 H 2.489500 4.388935 1.655159 0.000000 10 H 2.554769 2.749545 2.504144 2.401034 0.000000 11 H 2.092561 2.470294 4.172532 3.680010 2.456811 12 H 2.095058 3.089663 3.558706 3.005663 3.039252 13 H 0.968303 4.702589 4.577162 3.263197 3.483983 14 H 5.082474 0.976186 4.370913 5.141312 3.561245 11 12 13 14 11 H 0.000000 12 H 1.788876 0.000000 13 H 2.424924 2.274043 0.000000 14 H 3.416394 3.906430 5.655437 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 7 0 -0.481688 1.611674 -0.175894 2 6 0 -0.215786 0.271483 0.325123 3 6 0 1.239479 -0.073590 0.045211 4 8 0 2.118639 0.739970 -0.127584 5 6 0 -1.207015 -0.712377 -0.298378 6 8 0 -2.497000 -0.314900 0.164014 7 8 0 1.476624 -1.408340 0.072231 8 1 0 0.230681 2.254693 0.160310 9 1 0 -1.389126 1.914499 0.166953 10 1 0 -0.327238 0.166046 1.424041 11 1 0 -0.970776 -1.738351 0.011579 12 1 0 -1.133557 -0.642124 -1.392653 13 1 0 -3.161485 -0.771918 -0.371901 14 1 0 2.437148 -1.511501 -0.068097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6606976 1.8438875 1.3766224 98 basis functions, 147 primitive gaussians, 98 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2395764689 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) = -396.352420968 A.U. after 11 cycles Convg = 0.9913D-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 N Isotropic = 249.6655 Anisotropy = 26.6699 XX= 263.3408 YX= 0.3032 ZX= 4.3890 XY= 11.3456 YY= 258.2566 ZY= -5.0621 XZ= 13.7959 YZ= -29.3190 ZZ= 227.3989 Eigenvalues: 217.2526 264.2984 267.4454 2 C Isotropic = 154.2003 Anisotropy = 20.4630 XX= 157.3377 YX= -14.6310 ZX= 4.6693 XY= -2.5889 YY= 160.6729 ZY= 0.7437 XZ= -1.3992 YZ= 5.1522 ZZ= 144.5903 Eigenvalues: 143.1412 151.6174 167.8423 3 C Isotropic = 51.3988 Anisotropy = 84.9719 XX= 44.2415 YX= 48.9029 ZX= 8.4737 XY= 70.2115 YY= 3.3480 ZY= -7.1399 XZ= 8.7014 YZ= -1.4213 ZZ= 106.6068 Eigenvalues: -39.6659 85.8155 108.0467 4 O Isotropic = -56.3645 Anisotropy = 555.4126 XX= -187.9160 YX= -21.6183 ZX= 82.8485 XY= -35.2144 YY= -277.2215 ZY= 29.6076 XZ= 97.4417 YZ= 43.4214 ZZ= 296.0439 Eigenvalues: -292.2648 -190.7393 313.9106 5 C Isotropic = 144.9663 Anisotropy = 40.8357 XX= 169.6331 YX= 2.0856 ZX= -10.7848 XY= -9.8858 YY= 138.4107 ZY= 7.4393 XZ= -7.6513 YZ= 1.1479 ZZ= 126.8551 Eigenvalues: 124.1096 138.5992 172.1901 6 O Isotropic = 324.3572 Anisotropy = 95.6242 XX= 337.7671 YX= 29.7022 ZX= 21.4758 XY= 57.6625 YY= 307.2951 ZY= 18.2500 XZ= 33.2847 YZ= 22.3121 ZZ= 328.0095 Eigenvalues: 276.2561 308.7089 388.1067 7 O Isotropic = 165.4328 Anisotropy = 171.3976 XX= 38.6999 YX= -0.9703 ZX= 25.7073 XY= -127.3760 YY= 262.5685 ZY= 17.0140 XZ= 37.7057 YZ= -3.7745 ZZ= 195.0300 Eigenvalues: 15.7734 200.8272 279.6979 8 H Isotropic = 31.1988 Anisotropy = 15.8834 XX= 33.5155 YX= 5.2697 ZX= 2.8082 XY= 6.4782 YY= 36.5385 ZY= 2.2524 XZ= 1.8926 YZ= 3.1163 ZZ= 23.5424 Eigenvalues: 22.8400 28.9687 41.7877 9 H Isotropic = 31.1024 Anisotropy = 15.2409 XX= 38.3902 YX= -4.0571 ZX= -3.8544 XY= -4.3352 YY= 32.4976 ZY= 0.7479 XZ= -2.8628 YZ= 1.9823 ZZ= 22.4194 Eigenvalues: 21.7151 30.3291 41.2630 10 H Isotropic = 28.1221 Anisotropy = 7.6999 XX= 25.0316 YX= -0.3214 ZX= 0.7410 XY= -0.6219 YY= 26.8287 ZY= -2.2432 XZ= -0.4291 YZ= -2.1101 ZZ= 32.5060 Eigenvalues: 24.8899 26.2211 33.2554 11 H Isotropic = 27.7029 Anisotropy = 7.4610 XX= 29.5844 YX= -2.1384 ZX= 0.2016 XY= -1.0262 YY= 31.8411 ZY= -0.6822 XZ= -0.4158 YZ= -0.4999 ZZ= 21.6832 Eigenvalues: 21.6438 28.7880 32.6769 12 H Isotropic = 28.1123 Anisotropy = 6.4633 XX= 28.7163 YX= 0.1366 ZX= -2.3392 XY= -0.1802 YY= 24.5601 ZY= 3.2110 XZ= -0.1293 YZ= 2.2387 ZZ= 31.0605 Eigenvalues: 23.5369 28.3788 32.4212 13 H Isotropic = 32.6171 Anisotropy = 21.1411 XX= 40.5789 YX= 6.3035 ZX= 6.4471 XY= 5.6675 YY= 28.1760 ZY= 5.8943 XZ= 6.1584 YZ= 5.5806 ZZ= 29.0963 Eigenvalues: 22.8789 28.2612 46.7112 14 H Isotropic = 26.7779 Anisotropy = 13.3757 XX= 31.2970 YX= -5.2027 ZX= -0.3706 XY= -8.7573 YY= 24.3776 ZY= 1.4101 XZ= -0.2771 YZ= 0.8116 ZZ= 24.6591 Eigenvalues: 19.9195 24.7192 35.6951 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 -- -19.16831 -19.11408 -19.10620 -14.28376 -10.31229 Alpha occ. eigenvalues -- -10.22143 -10.21654 -1.15154 -1.05971 -1.04635 Alpha occ. eigenvalues -- -0.91166 -0.76740 -0.67503 -0.60154 -0.54783 Alpha occ. eigenvalues -- -0.51404 -0.49516 -0.48132 -0.45625 -0.44424 Alpha occ. eigenvalues -- -0.41416 -0.40200 -0.38392 -0.33645 -0.32211 Alpha occ. eigenvalues -- -0.28604 -0.26830 -0.22611 Alpha virt. eigenvalues -- 0.02096 0.10909 0.11331 0.14938 0.18248 Alpha virt. eigenvalues -- 0.19652 0.20157 0.22679 0.24133 0.24679 Alpha virt. eigenvalues -- 0.27715 0.30937 0.36973 0.45808 0.69310 Alpha virt. eigenvalues -- 0.73501 0.75051 0.75560 0.79170 0.80610 Alpha virt. eigenvalues -- 0.84048 0.89259 0.93259 0.97020 0.98903 Alpha virt. eigenvalues -- 1.02024 1.04244 1.07366 1.10052 1.11672 Alpha virt. eigenvalues -- 1.24646 1.29333 1.32799 1.41910 1.45400 Alpha virt. eigenvalues -- 1.54063 1.57919 1.59593 1.62504 1.64507 Alpha virt. eigenvalues -- 1.68115 1.70938 1.75017 1.81450 2.00012 Alpha virt. eigenvalues -- 2.01805 2.03467 2.06279 2.10310 2.16319 Alpha virt. eigenvalues -- 2.17831 2.22837 2.26974 2.30485 2.31067 Alpha virt. eigenvalues -- 2.36588 2.43837 2.48438 2.59259 2.61030 Alpha virt. eigenvalues -- 2.62132 2.72574 2.77225 2.79937 2.85006 Alpha virt. eigenvalues -- 2.94542 2.96898 3.15574 3.26484 3.50319 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.494715 2 C -0.194954 3 C 0.689367 4 O -0.495364 5 C 0.021307 6 O -0.489277 7 O -0.475167 8 H 0.202120 9 H 0.206096 10 H 0.192117 11 H 0.143972 12 H 0.149247 13 H 0.260088 14 H 0.285165 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.086500 2 C -0.002838 3 C 0.689367 4 O -0.495364 5 C 0.314525 6 O -0.229189 7 O -0.190002 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): = 826.0736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7178 Y= -1.9140 Z= 0.3096 Tot= 2.0675 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H7N1O3\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_serine_3365\\0,1\N, 0,1.5697373187,-0.4172229381,-0.4714913776\C,0,0.1245860649,-0.3126156 559,-0.3357392314\C,0,-0.2622862549,1.1586971592,-0.3638608856\O,0,0.4 074298578,2.0369753075,-0.8586012341\C,0,-0.3223248381,-1.0368892828,0 .9350736658\O,0,0.0053489021,-2.411593694,0.7384166884\O,0,-1.48599008 19,1.3896467957,0.1725497021\H,0,1.8845738713,0.1402910779,-1.26144911 75\H,0,1.8128457443,-1.3902196042,-0.6353962541\H,0,-0.4452729764,-0.7 729576642,-1.1691095627\H,0,-1.4003215092,-0.9020450806,1.090788246\H, 0,0.2198352044,-0.6135872276,1.7921883611\H,0,-0.0626619915,-2.8612323 166,1.5932909317\H,0,-1.6513188282,2.3449307853,0.0583644956\\Version= IA64L-G03RevC.02\State=1-A\HF=-396.352421\RMSD=9.913e-09\Dipole=-0.678 6975,-0.2979408,0.3349939\PG=C01 [X(C3H7N1O3)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:02:24 2006.