Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20838.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20839. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- DL_Alanine_4590 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.0198 1.0346 0.1302 O 0.2397 2.1158 0.151 N -0.8018 -0.2927 1.3229 C 0.0348 -0.2077 0.117 C -0.841 -0.3258 -1.1518 C 0.7949 1.0277 0.1378 H 2.4721 0.28 0.1132 H -0.1811 -0.2828 2.1355 H -1.2662 -1.2037 1.3139 H 0.7089 -1.0704 0.138 H -1.3785 -1.2759 -1.1604 H -0.2251 -0.2798 -2.053 H -1.5765 0.4806 -1.1943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.2249 estimate D2E/DX2 ! ! R2 R(1,7) 0.8799 estimate D2E/DX2 ! ! R3 R(2,6) 1.2216 estimate D2E/DX2 ! ! R4 R(3,4) 1.4701 estimate D2E/DX2 ! ! R5 R(3,8) 1.0226 estimate D2E/DX2 ! ! R6 R(3,9) 1.0226 estimate D2E/DX2 ! ! R7 R(4,5) 1.5462 estimate D2E/DX2 ! ! R8 R(4,6) 1.4507 estimate D2E/DX2 ! ! R9 R(4,10) 1.095 estimate D2E/DX2 ! ! R10 R(5,11) 1.0916 estimate D2E/DX2 ! ! R11 R(5,12) 1.0925 estimate D2E/DX2 ! ! R12 R(5,13) 1.0923 estimate D2E/DX2 ! ! A1 A(6,1,7) 120.6163 estimate D2E/DX2 ! ! A2 A(4,3,8) 107.8091 estimate D2E/DX2 ! ! A3 A(4,3,9) 107.6214 estimate D2E/DX2 ! ! A4 A(8,3,9) 106.9346 estimate D2E/DX2 ! ! A5 A(3,4,5) 110.2642 estimate D2E/DX2 ! ! A6 A(3,4,6) 109.6119 estimate D2E/DX2 ! ! A7 A(3,4,10) 106.7999 estimate D2E/DX2 ! ! A8 A(5,4,6) 111.9374 estimate D2E/DX2 ! ! A9 A(5,4,10) 107.7126 estimate D2E/DX2 ! ! A10 A(6,4,10) 110.371 estimate D2E/DX2 ! ! A11 A(4,5,11) 110.5993 estimate D2E/DX2 ! ! A12 A(4,5,12) 110.7537 estimate D2E/DX2 ! ! A13 A(4,5,13) 110.9126 estimate D2E/DX2 ! ! A14 A(11,5,12) 107.922 estimate D2E/DX2 ! ! A15 A(11,5,13) 108.1013 estimate D2E/DX2 ! ! A16 A(12,5,13) 108.4469 estimate D2E/DX2 ! ! A17 A(1,6,2) 116.7121 estimate D2E/DX2 ! ! A18 A(1,6,4) 121.915 estimate D2E/DX2 ! ! A19 A(2,6,4) 121.3694 estimate D2E/DX2 ! ! D1 D(7,1,6,2) -179.4382 estimate D2E/DX2 ! ! D2 D(7,1,6,4) -0.1134 estimate D2E/DX2 ! ! D3 D(8,3,4,5) 175.7415 estimate D2E/DX2 ! ! D4 D(8,3,4,6) -60.5946 estimate D2E/DX2 ! ! D5 D(8,3,4,10) 58.9822 estimate D2E/DX2 ! ! D6 D(9,3,4,5) 60.7149 estimate D2E/DX2 ! ! D7 D(9,3,4,6) -175.6211 estimate D2E/DX2 ! ! D8 D(9,3,4,10) -56.0444 estimate D2E/DX2 ! ! D9 D(3,4,5,11) -59.4829 estimate D2E/DX2 ! ! D10 D(3,4,5,12) -179.0854 estimate D2E/DX2 ! ! D11 D(3,4,5,13) 60.4476 estimate D2E/DX2 ! ! D12 D(6,4,5,11) 178.2125 estimate D2E/DX2 ! ! D13 D(6,4,5,12) 58.61 estimate D2E/DX2 ! ! D14 D(6,4,5,13) -61.857 estimate D2E/DX2 ! ! D15 D(10,4,5,11) 56.7071 estimate D2E/DX2 ! ! D16 D(10,4,5,12) -62.8954 estimate D2E/DX2 ! ! D17 D(10,4,5,13) 176.6376 estimate D2E/DX2 ! ! D18 D(3,4,6,1) 119.7699 estimate D2E/DX2 ! ! D19 D(3,4,6,2) -60.9364 estimate D2E/DX2 ! ! D20 D(5,4,6,1) -117.5539 estimate D2E/DX2 ! ! D21 D(5,4,6,2) 61.7397 estimate D2E/DX2 ! ! D22 D(10,4,6,1) 2.408 estimate D2E/DX2 ! ! D23 D(10,4,6,2) -178.2983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.082830 0.000000 3 N 3.338515 2.873838 0.000000 4 C 2.341732 2.332765 1.470143 0.000000 5 C 3.417366 2.970961 2.475232 1.546230 0.000000 6 C 1.224943 1.221631 2.386916 1.450654 2.484190 7 H 0.879935 2.890536 3.536917 2.485618 3.597756 8 H 3.255876 3.141432 1.022588 2.031402 3.353156 9 H 4.148365 3.826114 1.022580 2.029085 2.651637 10 H 2.479828 3.220588 2.071478 1.095036 2.149466 11 H 4.307261 3.980197 2.732406 2.184083 1.091636 12 H 3.396113 3.288245 3.424828 2.186698 1.092525 13 H 3.872285 2.789676 2.744895 2.188505 1.092267 6 7 8 9 10 6 C 0.000000 7 H 1.836480 0.000000 8 H 2.580851 3.383181 0.000000 9 H 3.257375 4.197372 1.643328 0.000000 10 H 2.099862 2.221051 2.324311 2.302505 0.000000 11 H 3.422801 4.343962 3.644581 2.477899 2.466842 12 H 2.747646 3.504381 4.188732 3.643281 2.509559 13 H 2.774409 4.259220 3.690188 3.037140 3.066542 11 12 13 11 H 0.000000 12 H 1.766149 0.000000 13 H 1.767950 1.772528 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.735150 0.024076 -0.716270 2 8 0 -1.057914 -0.179422 1.242842 3 7 0 1.219988 1.253012 0.233763 4 6 0 0.583411 0.085686 -0.393484 5 6 0 1.395498 -1.194659 -0.090078 6 6 0 -0.789816 -0.023042 0.061296 7 1 0 -1.600523 0.127809 -1.579636 8 1 0 0.695870 2.084434 -0.048588 9 1 0 2.158448 1.343824 -0.162110 10 1 0 0.614636 0.251437 -1.475452 11 1 0 2.415055 -1.101583 -0.468904 12 1 0 0.938102 -2.065131 -0.566185 13 1 0 1.448450 -1.377018 0.985557 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3094759 2.8040708 2.6343421 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0555941758 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.685780823 A.U. after 14 cycles Convg = 0.7960D-08 -V/T = 2.0068 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20507 -19.10025 -14.32574 -10.30047 -10.23263 Alpha occ. eigenvalues -- -10.18836 -1.16717 -1.00083 -0.90064 -0.75572 Alpha occ. eigenvalues -- -0.69879 -0.65711 -0.52789 -0.49449 -0.48879 Alpha occ. eigenvalues -- -0.46168 -0.43083 -0.40746 -0.38070 -0.37608 Alpha occ. eigenvalues -- -0.35673 -0.29620 -0.24969 -0.24311 Alpha virt. eigenvalues -- 0.01691 0.05146 0.08770 0.12806 0.14115 Alpha virt. eigenvalues -- 0.15755 0.17390 0.18412 0.20577 0.24973 Alpha virt. eigenvalues -- 0.26711 0.36746 0.42266 0.53200 0.53352 Alpha virt. eigenvalues -- 0.54640 0.58608 0.61496 0.62865 0.64764 Alpha virt. eigenvalues -- 0.69072 0.72571 0.74727 0.77189 0.81009 Alpha virt. eigenvalues -- 0.83657 0.86775 0.87636 0.88395 0.89751 Alpha virt. eigenvalues -- 0.92268 0.96525 0.97343 0.99522 1.01344 Alpha virt. eigenvalues -- 1.01500 1.07213 1.13266 1.14389 1.29490 Alpha virt. eigenvalues -- 1.34623 1.40224 1.43770 1.49170 1.52403 Alpha virt. eigenvalues -- 1.59600 1.67147 1.73964 1.74809 1.78180 Alpha virt. eigenvalues -- 1.84164 1.86267 1.88377 1.91751 1.95975 Alpha virt. eigenvalues -- 1.99217 2.04735 2.10275 2.13469 2.20614 Alpha virt. eigenvalues -- 2.24481 2.29741 2.34285 2.38864 2.45905 Alpha virt. eigenvalues -- 2.55923 2.60418 2.65129 2.67274 2.79467 Alpha virt. eigenvalues -- 2.85446 2.92018 3.02558 3.21479 3.77719 Alpha virt. eigenvalues -- 3.96932 4.17144 4.28281 4.41831 4.61394 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.457822 2 O -0.469517 3 N -0.687887 4 C -0.062704 5 C -0.443356 6 C 0.541801 7 H 0.405875 8 H 0.295738 9 H 0.297581 10 H 0.091358 11 H 0.143183 12 H 0.148144 13 H 0.197606 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.051947 2 O -0.469517 3 N -0.094567 4 C 0.028653 5 C 0.045577 6 C 0.541801 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 561.8913 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7372 Y= 0.7421 Z= -5.3648 Tot= 5.6877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.155513415 RMS 0.028284906 Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00764 0.01419 0.02023 0.04007 Eigenvalues --- 0.04635 0.04789 0.05230 0.05450 0.05504 Eigenvalues --- 0.06728 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17514 0.18478 0.24999 Eigenvalues --- 0.25000 0.27974 0.34237 0.34522 0.34552 Eigenvalues --- 0.34624 0.35723 0.38159 0.43928 0.43929 Eigenvalues --- 0.76985 0.93226 0.946641000.000001000.00000 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=4.313D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.592D-02. Angle between NR and scaled steps= 25.86 degrees. Angle between quadratic step and forces= 28.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05217855 RMS(Int)= 0.00188824 Iteration 2 RMS(Cart)= 0.00349584 RMS(Int)= 0.00013033 Iteration 3 RMS(Cart)= 0.00001476 RMS(Int)= 0.00012947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31481 0.15551 0.00000 0.15580 0.15580 2.47060 R2 1.66284 0.11953 0.00000 0.14302 0.14302 1.80586 R3 2.30855 0.00480 0.00000 0.00474 0.00474 2.31329 R4 2.77817 0.00826 0.00000 0.01952 0.01952 2.79769 R5 1.93241 -0.00241 0.00000 -0.00478 -0.00478 1.92763 R6 1.93240 -0.00290 0.00000 -0.00573 -0.00573 1.92666 R7 2.92195 -0.00819 0.00000 -0.02369 -0.02369 2.89826 R8 2.74134 0.05154 0.00000 0.11516 0.11516 2.85650 R9 2.06932 0.01037 0.00000 0.02541 0.02541 2.09473 R10 2.06289 0.00278 0.00000 0.00674 0.00674 2.06963 R11 2.06457 0.00207 0.00000 0.00504 0.00504 2.06961 R12 2.06409 0.00020 0.00000 0.00048 0.00048 2.06457 A1 2.10515 -0.01539 0.00000 -0.06813 -0.06813 2.03702 A2 1.88162 0.00747 0.00000 0.03416 0.03402 1.91564 A3 1.87835 0.00205 0.00000 0.01019 0.01004 1.88839 A4 1.86636 -0.00328 0.00000 -0.01191 -0.01223 1.85413 A5 1.92447 -0.00389 0.00000 -0.01826 -0.01830 1.90617 A6 1.91309 0.00164 0.00000 0.00322 0.00280 1.91589 A7 1.86401 0.00618 0.00000 0.04931 0.04936 1.91337 A8 1.95368 -0.00157 0.00000 -0.01692 -0.01714 1.93654 A9 1.87994 -0.00047 0.00000 -0.00562 -0.00562 1.87432 A10 1.92634 -0.00160 0.00000 -0.00887 -0.00929 1.91705 A11 1.93032 -0.00150 0.00000 -0.00618 -0.00623 1.92409 A12 1.93302 0.00093 0.00000 0.00418 0.00418 1.93720 A13 1.93579 -0.00517 0.00000 -0.02340 -0.02345 1.91233 A14 1.88359 0.00064 0.00000 0.00385 0.00386 1.88745 A15 1.88672 0.00344 0.00000 0.01511 0.01501 1.90174 A16 1.89275 0.00194 0.00000 0.00768 0.00767 1.90042 A17 2.03701 0.02630 0.00000 0.08325 0.08325 2.12026 A18 2.12782 -0.02353 0.00000 -0.07449 -0.07449 2.05333 A19 2.11829 -0.00277 0.00000 -0.00876 -0.00876 2.10954 D1 -3.13179 -0.00000 0.00000 -0.00054 -0.00054 -3.13232 D2 -0.00198 -0.00005 0.00000 0.00005 0.00005 -0.00193 D3 3.06727 0.00213 0.00000 0.02124 0.02127 3.08854 D4 -1.05757 -0.00135 0.00000 -0.01022 -0.01031 -1.06788 D5 1.02943 0.00124 0.00000 0.00960 0.00993 1.03936 D6 1.05967 0.00118 0.00000 0.01288 0.01273 1.07241 D7 -3.06517 -0.00230 0.00000 -0.01858 -0.01885 -3.08402 D8 -0.97816 0.00028 0.00000 0.00124 0.00139 -0.97677 D9 -1.03817 -0.00198 0.00000 -0.01915 -0.01909 -1.05726 D10 -3.12563 -0.00240 0.00000 -0.02265 -0.02256 3.13500 D11 1.05501 -0.00203 0.00000 -0.01956 -0.01945 1.03556 D12 3.11039 -0.00024 0.00000 0.00139 0.00128 3.11167 D13 1.02294 -0.00066 0.00000 -0.00211 -0.00219 1.02074 D14 -1.07961 -0.00029 0.00000 0.00098 0.00092 -1.07869 D15 0.98973 0.00304 0.00000 0.02670 0.02667 1.01639 D16 -1.09773 0.00261 0.00000 0.02320 0.02320 -1.07454 D17 3.08291 0.00299 0.00000 0.02629 0.02631 3.10922 D18 2.09038 0.00417 0.00000 0.03032 0.03027 2.12065 D19 -1.06354 0.00431 0.00000 0.03152 0.03147 -1.03207 D20 -2.05170 -0.00069 0.00000 -0.00223 -0.00231 -2.05402 D21 1.07756 -0.00056 0.00000 -0.00103 -0.00111 1.07645 D22 0.04203 -0.00341 0.00000 -0.02654 -0.02640 0.01563 D23 -3.11189 -0.00328 0.00000 -0.02534 -0.02520 -3.13709 Item Value Threshold Converged? Maximum Force 0.155513 0.002500 NO RMS Force 0.028285 0.001667 NO Maximum Displacement 0.191865 0.010000 NO RMS Displacement 0.052481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.208926 0.000000 3 N 3.439190 2.918057 0.000000 4 C 2.414173 2.383728 1.480472 0.000000 5 C 3.470680 2.992253 2.457361 1.533694 0.000000 6 C 1.307387 1.224138 2.447610 1.511595 2.509064 7 H 0.955620 3.040925 3.570738 2.486210 3.581283 8 H 3.385295 3.195489 1.020059 2.062366 3.350380 9 H 4.240069 3.870693 1.019547 2.043037 2.645983 10 H 2.497176 3.272907 2.126744 1.108482 2.144105 11 H 4.355173 4.008761 2.712617 2.171178 1.095202 12 H 3.426469 3.298128 3.418006 2.180638 1.095191 13 H 3.925254 2.773704 2.691328 2.160616 1.092523 6 7 8 9 10 6 C 0.000000 7 H 1.935377 0.000000 8 H 2.662450 3.465701 0.000000 9 H 3.324086 4.203672 1.631404 0.000000 10 H 2.156607 2.133196 2.413609 2.368618 0.000000 11 H 3.459284 4.298417 3.635306 2.467541 2.462849 12 H 2.759276 3.482343 4.205945 3.649989 2.496024 13 H 2.762955 4.262373 3.640710 2.998906 3.054901 11 12 13 11 H 0.000000 12 H 1.773671 0.000000 13 H 1.780635 1.779790 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.793457 0.034159 -0.759577 2 8 0 -1.041258 -0.136343 1.310321 3 7 0 1.285397 1.229918 0.198987 4 6 0 0.595083 0.070764 -0.410625 5 6 0 1.376735 -1.208863 -0.088461 6 6 0 -0.820574 -0.014345 0.112436 7 1 0 -1.543418 0.122585 -1.677657 8 1 0 0.800368 2.091370 -0.052346 9 1 0 2.216674 1.297297 -0.210476 10 1 0 0.582597 0.182585 -1.513382 11 1 0 2.390310 -1.147189 -0.498739 12 1 0 0.886560 -2.087479 -0.521136 13 1 0 1.439389 -1.336451 0.994776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1151556 2.6658016 2.5747948 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9793649906 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.716857859 A.U. after 13 cycles Convg = 0.3234D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037478972 RMS 0.007255788 Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00764 0.01419 0.02073 0.04007 Eigenvalues --- 0.04557 0.04877 0.05303 0.05514 0.05621 Eigenvalues --- 0.06535 0.15288 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.17144 0.18335 0.24687 Eigenvalues --- 0.26520 0.28038 0.34273 0.34524 0.34552 Eigenvalues --- 0.34626 0.35686 0.37767 0.43927 0.43930 Eigenvalues --- 0.72681 0.84361 1.000001000.000001000.00000 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: 1.24386 -0.24386 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03719489 RMS(Int)= 0.00179709 Iteration 2 RMS(Cart)= 0.00185101 RMS(Int)= 0.00023869 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00023866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023866 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.47060 0.03748 0.03799 0.02267 0.06066 2.53127 R2 1.80586 0.01407 0.03488 -0.00287 0.03200 1.83786 R3 2.31329 -0.02411 0.00116 -0.03251 -0.03135 2.28193 R4 2.79769 -0.00486 0.00476 -0.02091 -0.01615 2.78154 R5 1.92763 -0.00051 -0.00117 -0.00052 -0.00168 1.92595 R6 1.92666 -0.00042 -0.00140 -0.00006 -0.00146 1.92520 R7 2.89826 -0.00118 -0.00578 -0.00013 -0.00591 2.89235 R8 2.85650 0.01328 0.02808 0.02022 0.04831 2.90481 R9 2.09473 0.00114 0.00620 -0.00106 0.00514 2.09987 R10 2.06963 0.00039 0.00164 0.00001 0.00165 2.07128 R11 2.06961 0.00023 0.00123 -0.00020 0.00103 2.07064 R12 2.06457 0.00018 0.00012 0.00056 0.00068 2.06525 A1 2.03702 -0.01646 -0.01662 -0.11035 -0.12697 1.91005 A2 1.91564 0.00146 0.00830 0.00537 0.01358 1.92923 A3 1.88839 0.00011 0.00245 0.00120 0.00356 1.89195 A4 1.85413 -0.00015 -0.00298 0.00841 0.00524 1.85938 A5 1.90617 -0.00059 -0.00446 -0.00503 -0.01055 1.89562 A6 1.91589 -0.00091 0.00068 -0.02311 -0.02306 1.89283 A7 1.91337 0.00308 0.01204 0.04894 0.06093 1.97429 A8 1.93654 -0.00119 -0.00418 -0.02392 -0.02873 1.90780 A9 1.87432 0.00058 -0.00137 0.01925 0.01732 1.89164 A10 1.91705 -0.00087 -0.00226 -0.01415 -0.01611 1.90094 A11 1.92409 -0.00021 -0.00152 -0.00009 -0.00163 1.92247 A12 1.93720 0.00067 0.00102 0.00449 0.00551 1.94271 A13 1.91233 -0.00119 -0.00572 -0.00348 -0.00921 1.90312 A14 1.88745 -0.00014 0.00094 -0.00143 -0.00048 1.88697 A15 1.90174 0.00064 0.00366 0.00038 0.00400 1.90573 A16 1.90042 0.00026 0.00187 0.00012 0.00200 1.90242 A17 2.12026 -0.00619 0.02030 -0.04936 -0.02909 2.09117 A18 2.05333 -0.00293 -0.01816 0.00195 -0.01624 2.03709 A19 2.10954 0.00912 -0.00214 0.04727 0.04510 2.15464 D1 -3.13232 0.00000 -0.00013 0.00509 0.00470 -3.12762 D2 -0.00193 -0.00015 0.00001 -0.00940 -0.00914 -0.01107 D3 3.08854 0.00192 0.00519 0.04326 0.04859 3.13713 D4 -1.06788 -0.00051 -0.00251 -0.00420 -0.00653 -1.07441 D5 1.03936 -0.00021 0.00242 -0.00535 -0.00310 1.03626 D6 1.07241 0.00125 0.00310 0.02971 0.03285 1.10526 D7 -3.08402 -0.00118 -0.00460 -0.01775 -0.02226 -3.10628 D8 -0.97677 -0.00088 0.00034 -0.01890 -0.01883 -0.99560 D9 -1.05726 -0.00179 -0.00466 0.02334 0.01878 -1.03848 D10 3.13500 -0.00190 -0.00550 0.02228 0.01690 -3.13129 D11 1.03556 -0.00187 -0.00474 0.02155 0.01694 1.05250 D12 3.11167 0.00050 0.00031 0.07073 0.07085 -3.10066 D13 1.02074 0.00038 -0.00053 0.06968 0.06896 1.08971 D14 -1.07869 0.00041 0.00022 0.06895 0.06901 -1.00968 D15 1.01639 0.00189 0.00650 0.08993 0.09649 1.11288 D16 -1.07454 0.00178 0.00566 0.08888 0.09460 -0.97994 D17 3.10922 0.00181 0.00642 0.08815 0.09464 -3.07933 D18 2.12065 0.00185 0.00738 0.04149 0.04869 2.16934 D19 -1.03207 0.00159 0.00767 0.02645 0.03378 -0.99830 D20 -2.05402 -0.00026 -0.00056 0.00447 0.00410 -2.04991 D21 1.07645 -0.00052 -0.00027 -0.01058 -0.01081 1.06563 D22 0.01563 -0.00084 -0.00644 0.00452 -0.00170 0.01393 D23 -3.13709 -0.00109 -0.00615 -0.01053 -0.01662 3.12947 Item Value Threshold Converged? Maximum Force 0.037479 0.002500 NO RMS Force 0.007256 0.001667 NO Maximum Displacement 0.152278 0.010000 NO RMS Displacement 0.037667 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.204735 0.000000 3 N 3.471437 2.926118 0.000000 4 C 2.451214 2.422272 1.471928 0.000000 5 C 3.479947 3.005180 2.438683 1.530566 0.000000 6 C 1.339490 1.207547 2.441643 1.537158 2.502281 7 H 0.972556 2.997329 3.499323 2.397986 3.482840 8 H 3.431262 3.185359 1.019169 2.063443 3.340123 9 H 4.280616 3.884732 1.018774 2.037448 2.643306 10 H 2.503858 3.287435 2.164659 1.111202 2.156417 11 H 4.388672 4.015323 2.683656 2.167897 1.096076 12 H 3.442472 3.338208 3.404215 2.182241 1.095736 13 H 3.887104 2.739141 2.672099 2.151382 1.092881 6 7 8 9 10 6 C 0.000000 7 H 1.899250 0.000000 8 H 2.659921 3.433349 0.000000 9 H 3.328140 4.135908 1.633275 0.000000 10 H 2.169120 2.012735 2.468841 2.424076 0.000000 11 H 3.461990 4.227053 3.624511 2.452373 2.512473 12 H 2.777620 3.395524 4.204633 3.642742 2.479803 13 H 2.704567 4.134610 3.612241 3.009417 3.059475 11 12 13 11 H 0.000000 12 H 1.774510 0.000000 13 H 1.784176 1.781796 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.810896 0.018320 -0.769331 2 8 0 1.065388 0.033711 1.305480 3 7 0 -1.304591 -1.219118 0.132539 4 6 0 -0.616584 -0.048497 -0.435673 5 6 0 -1.366624 1.214805 -0.006557 6 6 0 0.814011 -0.005409 0.125035 7 1 0 1.440064 -0.006699 -1.668065 8 1 0 -0.830423 -2.079323 -0.139339 9 1 0 -2.241250 -1.266142 -0.265401 10 1 0 -0.568034 -0.067210 -1.545657 11 1 0 -2.402089 1.178956 -0.364201 12 1 0 -0.895859 2.115708 -0.415691 13 1 0 -1.365369 1.276895 1.084558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1486492 2.6380122 2.5559962 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4047593255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.721338368 A.U. after 15 cycles Convg = 0.7928D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017948882 RMS 0.002724694 Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.91D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00764 0.01415 0.02036 0.04006 Eigenvalues --- 0.04396 0.05117 0.05367 0.05497 0.05674 Eigenvalues --- 0.06494 0.15640 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16583 0.16809 0.18024 0.23809 Eigenvalues --- 0.27797 0.28071 0.33742 0.34317 0.34526 Eigenvalues --- 0.34554 0.34634 0.37569 0.43927 0.43938 Eigenvalues --- 0.61835 0.83400 1.006191000.000001000.00000 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: 0.97653 0.11671 -0.09324 Cosine: 0.964 > 0.840 Length: 0.852 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00852010 RMS(Int)= 0.00008085 Iteration 2 RMS(Cart)= 0.00009364 RMS(Int)= 0.00004513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004513 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53127 0.01795 0.01310 0.01208 0.02518 2.55645 R2 1.83786 -0.00064 0.01259 -0.00995 0.00264 1.84050 R3 2.28193 -0.00389 0.00118 -0.00845 -0.00727 2.27466 R4 2.78154 -0.00370 0.00220 -0.01399 -0.01179 2.76975 R5 1.92595 0.00004 -0.00041 0.00033 -0.00008 1.92587 R6 1.92520 0.00028 -0.00050 0.00097 0.00047 1.92567 R7 2.89235 0.00117 -0.00207 0.00568 0.00361 2.89596 R8 2.90481 0.00222 0.00960 0.00059 0.01020 2.91501 R9 2.09987 -0.00087 0.00225 -0.00431 -0.00206 2.09781 R10 2.07128 0.00000 0.00059 -0.00045 0.00014 2.07143 R11 2.07064 -0.00011 0.00045 -0.00067 -0.00023 2.07041 R12 2.06525 -0.00021 0.00003 -0.00055 -0.00052 2.06473 A1 1.91005 0.00338 -0.00337 0.01156 0.00818 1.91823 A2 1.92923 0.00060 0.00285 0.00426 0.00703 1.93626 A3 1.89195 0.00138 0.00085 0.01048 0.01124 1.90319 A4 1.85938 -0.00039 -0.00126 0.00544 0.00399 1.86337 A5 1.89562 0.00097 -0.00146 0.00790 0.00640 1.90201 A6 1.89283 0.00024 0.00080 -0.00015 0.00055 1.89338 A7 1.97429 -0.00051 0.00317 -0.00285 0.00034 1.97464 A8 1.90780 -0.00091 -0.00092 -0.00477 -0.00578 1.90203 A9 1.89164 0.00002 -0.00093 0.00266 0.00168 1.89332 A10 1.90094 0.00016 -0.00049 -0.00294 -0.00349 1.89745 A11 1.92247 0.00034 -0.00054 0.00203 0.00148 1.92395 A12 1.94271 0.00014 0.00026 0.00165 0.00191 1.94462 A13 1.90312 -0.00018 -0.00197 0.00029 -0.00168 1.90144 A14 1.88697 -0.00023 0.00037 -0.00174 -0.00137 1.88560 A15 1.90573 -0.00020 0.00131 -0.00348 -0.00219 1.90355 A16 1.90242 0.00012 0.00067 0.00112 0.00179 1.90421 A17 2.09117 0.00364 0.00845 0.00189 0.01028 2.10145 A18 2.03709 -0.00322 -0.00656 -0.00673 -0.01335 2.02374 A19 2.15464 -0.00041 -0.00187 0.00526 0.00334 2.15797 D1 -3.12762 -0.00033 -0.00016 -0.01280 -0.01295 -3.14057 D2 -0.01107 0.00005 0.00022 0.00558 0.00579 -0.00528 D3 3.13713 0.00056 0.00084 0.00510 0.00599 -3.14007 D4 -1.07441 0.00015 -0.00081 0.00377 0.00299 -1.07142 D5 1.03626 0.00019 0.00100 -0.00189 -0.00081 1.03545 D6 1.10526 -0.00011 0.00042 -0.00993 -0.00958 1.09569 D7 -3.10628 -0.00051 -0.00124 -0.01126 -0.01257 -3.11884 D8 -0.99560 -0.00048 0.00057 -0.01693 -0.01638 -1.01198 D9 -1.03848 0.00018 -0.00222 0.00536 0.00316 -1.03532 D10 -3.13129 0.00015 -0.00250 0.00513 0.00265 -3.12864 D11 1.05250 0.00002 -0.00221 0.00251 0.00033 1.05283 D12 -3.10066 -0.00015 -0.00154 0.00369 0.00212 -3.09855 D13 1.08971 -0.00018 -0.00182 0.00346 0.00162 1.09132 D14 -1.00968 -0.00031 -0.00153 0.00084 -0.00071 -1.01039 D15 1.11288 0.00016 0.00022 0.00840 0.00862 1.12150 D16 -0.97994 0.00013 -0.00006 0.00817 0.00812 -0.97182 D17 -3.07933 0.00001 0.00023 0.00556 0.00579 -3.07353 D18 2.16934 -0.00044 0.00168 -0.00024 0.00141 2.17075 D19 -0.99830 0.00003 0.00214 0.01881 0.02093 -0.97736 D20 -2.04991 0.00035 -0.00031 0.00647 0.00613 -2.04378 D21 1.06563 0.00081 0.00015 0.02552 0.02565 1.09128 D22 0.01393 -0.00006 -0.00242 0.00521 0.00283 0.01675 D23 3.12947 0.00041 -0.00196 0.02426 0.02235 -3.13136 Item Value Threshold Converged? Maximum Force 0.017949 0.002500 NO RMS Force 0.002725 0.001667 NO Maximum Displacement 0.034529 0.010000 NO RMS Displacement 0.008518 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.219742 0.000000 3 N 3.475237 2.920479 0.000000 4 C 2.456828 2.426050 1.465690 0.000000 5 C 3.481115 3.016037 2.440817 1.532475 0.000000 6 C 1.352815 1.203700 2.441557 1.542555 2.503095 7 H 0.973951 3.013058 3.505170 2.406087 3.482905 8 H 3.438904 3.174061 1.019129 2.062649 3.344490 9 H 4.290617 3.881891 1.019023 2.039948 2.650485 10 H 2.496304 3.286213 2.158548 1.110112 2.158531 11 H 4.390802 4.024594 2.688445 2.170712 1.096152 12 H 3.439449 3.354065 3.404811 2.185205 1.095616 13 H 3.890954 2.749554 2.675507 2.151615 1.092607 6 7 8 9 10 6 C 0.000000 7 H 1.917271 0.000000 8 H 2.662703 3.446588 0.000000 9 H 3.334255 4.149559 1.635875 0.000000 10 H 2.170429 2.007958 2.468202 2.433090 0.000000 11 H 3.465134 4.228095 3.632351 2.462828 2.519700 12 H 2.778641 3.389720 4.207967 3.650253 2.481239 13 H 2.701817 4.137311 3.615332 3.012752 3.059565 11 12 13 11 H 0.000000 12 H 1.773592 0.000000 13 H 1.782627 1.782612 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.812678 0.060314 -0.775434 2 8 0 1.063551 -0.035688 1.311872 3 7 0 -1.302139 -1.223077 0.077850 4 6 0 -0.618825 -0.032611 -0.436075 5 6 0 -1.367837 1.216568 0.040383 6 6 0 0.814017 -0.006586 0.134681 7 1 0 1.440647 0.076742 -1.675380 8 1 0 -0.826564 -2.073467 -0.220963 9 1 0 -2.243166 -1.260353 -0.311364 10 1 0 -0.561283 -0.007029 -1.544399 11 1 0 -2.403620 1.197233 -0.317847 12 1 0 -0.896695 2.132416 -0.333277 13 1 0 -1.368312 1.234759 1.132838 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1174762 2.6328883 2.5521009 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0539459432 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.721820407 A.U. after 12 cycles Convg = 0.3718D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007078394 RMS 0.001075219 Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 6.50D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00761 0.01340 0.02197 0.04011 Eigenvalues --- 0.04178 0.05136 0.05372 0.05479 0.05678 Eigenvalues --- 0.06523 0.15539 0.16000 0.16000 0.16024 Eigenvalues --- 0.16055 0.16652 0.16863 0.17995 0.23354 Eigenvalues --- 0.27977 0.28701 0.31972 0.34278 0.34526 Eigenvalues --- 0.34565 0.34631 0.37754 0.43922 0.43979 Eigenvalues --- 0.56504 0.79255 0.993551000.000001000.00000 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: 1.31268 -0.26198 -0.04287 -0.00784 Cosine: 0.965 > 0.710 Length: 0.939 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01607747 RMS(Int)= 0.00018374 Iteration 2 RMS(Cart)= 0.00022434 RMS(Int)= 0.00004835 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004835 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55645 0.00708 0.01217 0.00628 0.01845 2.57489 R2 1.84050 -0.00250 0.00357 -0.00493 -0.00136 1.83914 R3 2.27466 -0.00090 -0.00383 -0.00023 -0.00406 2.27061 R4 2.76975 -0.00166 -0.00435 -0.00460 -0.00895 2.76080 R5 1.92587 -0.00034 -0.00015 -0.00096 -0.00110 1.92477 R6 1.92567 -0.00031 0.00003 -0.00094 -0.00091 1.92477 R7 2.89596 0.00027 0.00064 0.00099 0.00163 2.89759 R8 2.91501 0.00033 0.00654 -0.00071 0.00583 2.92084 R9 2.09781 -0.00030 -0.00018 -0.00103 -0.00121 2.09659 R10 2.07143 0.00004 0.00018 0.00009 0.00027 2.07170 R11 2.07041 -0.00012 0.00002 -0.00045 -0.00043 2.06998 R12 2.06473 0.00006 -0.00012 0.00027 0.00014 2.06487 A1 1.91823 0.00038 -0.00441 0.00336 -0.00105 1.91718 A2 1.93626 0.00016 0.00315 0.00198 0.00507 1.94132 A3 1.90319 0.00048 0.00377 0.00432 0.00803 1.91122 A4 1.86337 -0.00005 0.00142 0.00302 0.00431 1.86768 A5 1.90201 0.00017 0.00132 0.00133 0.00258 1.90460 A6 1.89338 0.00010 -0.00098 0.00226 0.00126 1.89463 A7 1.97464 -0.00000 0.00358 -0.00066 0.00291 1.97755 A8 1.90203 -0.00013 -0.00340 0.00062 -0.00282 1.89921 A9 1.89332 -0.00017 0.00136 -0.00365 -0.00236 1.89095 A10 1.89745 0.00003 -0.00198 0.00016 -0.00182 1.89563 A11 1.92395 0.00017 0.00033 0.00103 0.00136 1.92531 A12 1.94462 -0.00025 0.00091 -0.00221 -0.00130 1.94331 A13 1.90144 0.00015 -0.00118 0.00171 0.00053 1.90196 A14 1.88560 0.00003 -0.00042 0.00020 -0.00022 1.88538 A15 1.90355 -0.00017 -0.00036 -0.00150 -0.00186 1.90168 A16 1.90421 0.00008 0.00072 0.00075 0.00148 1.90569 A17 2.10145 -0.00014 0.00239 -0.00220 0.00003 2.10149 A18 2.02374 -0.00027 -0.00558 0.00054 -0.00520 2.01855 A19 2.15797 0.00041 0.00326 0.00145 0.00455 2.16253 D1 -3.14057 0.00027 -0.00382 0.01845 0.01459 -3.12598 D2 -0.00528 -0.00025 0.00135 -0.01704 -0.01565 -0.02093 D3 -3.14007 0.00010 0.00450 -0.00429 0.00026 -3.13981 D4 -1.07142 0.00009 0.00052 -0.00150 -0.00093 -1.07235 D5 1.03545 0.00019 -0.00033 -0.00016 -0.00047 1.03497 D6 1.09569 -0.00023 -0.00123 -0.01177 -0.01302 1.08267 D7 -3.11884 -0.00023 -0.00521 -0.00898 -0.01421 -3.13305 D8 -1.01198 -0.00013 -0.00606 -0.00763 -0.01375 -1.02573 D9 -1.03532 0.00004 0.00179 -0.00702 -0.00523 -1.04055 D10 -3.12864 0.00005 0.00151 -0.00651 -0.00500 -3.13364 D11 1.05283 0.00001 0.00081 -0.00718 -0.00636 1.04647 D12 -3.09855 -0.00010 0.00426 -0.01086 -0.00660 -3.10515 D13 1.09132 -0.00009 0.00398 -0.01035 -0.00637 1.08495 D14 -1.01039 -0.00012 0.00328 -0.01102 -0.00774 -1.01813 D15 1.12150 0.00003 0.00780 -0.00932 -0.00152 1.11998 D16 -0.97182 0.00005 0.00752 -0.00881 -0.00129 -0.97311 D17 -3.07353 0.00001 0.00682 -0.00947 -0.00265 -3.07619 D18 2.17075 0.00044 0.00315 0.03399 0.03713 2.20788 D19 -0.97736 -0.00011 0.00850 -0.00280 0.00568 -0.97169 D20 -2.04378 0.00062 0.00211 0.03723 0.03935 -2.00443 D21 1.09128 0.00007 0.00746 0.00044 0.00790 1.09918 D22 0.01675 0.00036 0.00059 0.03329 0.03390 0.05066 D23 -3.13136 -0.00018 0.00595 -0.00350 0.00245 -3.12891 Item Value Threshold Converged? Maximum Force 0.007078 0.002500 NO RMS Force 0.001075 0.001667 YES Maximum Displacement 0.067177 0.010000 NO RMS Displacement 0.016136 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226572 0.000000 3 N 3.494716 2.922575 0.000000 4 C 2.463574 2.429935 1.460954 0.000000 5 C 3.468534 3.021967 2.439961 1.533337 0.000000 6 C 1.362575 1.201554 2.441410 1.545641 2.503790 7 H 0.973229 3.017309 3.524127 2.410119 3.463045 8 H 3.473748 3.176096 1.018546 2.061429 3.345138 9 H 4.313031 3.883320 1.018542 2.040956 2.649838 10 H 2.496577 3.286596 2.155889 1.109469 2.157042 11 H 4.380747 4.032678 2.692807 2.172566 1.096297 12 H 3.407836 3.353793 3.402063 2.184860 1.095386 13 H 3.885721 2.760833 2.673747 2.152815 1.092682 6 7 8 9 10 6 C 0.000000 7 H 1.924632 0.000000 8 H 2.666126 3.484741 0.000000 9 H 3.337613 4.174183 1.637633 0.000000 10 H 2.171295 2.007408 2.469599 2.441945 0.000000 11 H 3.467519 4.209921 3.636834 2.467531 2.518736 12 H 2.773972 3.349813 4.206959 3.651680 2.478810 13 H 2.705451 4.124859 3.614830 3.004328 3.058776 11 12 13 11 H 0.000000 12 H 1.773379 0.000000 13 H 1.781622 1.783422 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.815417 0.128143 -0.771903 2 8 0 1.065845 -0.159346 1.304901 3 7 0 -1.321052 -1.212833 -0.012041 4 6 0 -0.621712 -0.002363 -0.436390 5 6 0 -1.350273 1.222905 0.128448 6 6 0 0.813398 -0.037025 0.136552 7 1 0 1.439582 0.225295 -1.664362 8 1 0 -0.861569 -2.048691 -0.369327 9 1 0 -2.267264 -1.208766 -0.388993 10 1 0 -0.560313 0.105435 -1.538902 11 1 0 -2.384625 1.251079 -0.233751 12 1 0 -0.859315 2.153792 -0.175329 13 1 0 -1.357712 1.160217 1.219304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1074885 2.6310260 2.5419926 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.8222188350 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.721942917 A.U. after 13 cycles Convg = 0.2993D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001890228 RMS 0.000394809 Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.52D-01 RLast= 7.83D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00740 0.01030 0.02934 0.03934 Eigenvalues --- 0.04166 0.05105 0.05343 0.05479 0.05674 Eigenvalues --- 0.06480 0.15319 0.15954 0.16000 0.16026 Eigenvalues --- 0.16046 0.16446 0.16882 0.17914 0.23505 Eigenvalues --- 0.27914 0.28845 0.34027 0.34292 0.34526 Eigenvalues --- 0.34602 0.34647 0.37820 0.43882 0.43950 Eigenvalues --- 0.55633 0.71852 1.000911000.000001000.00000 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: 0.74150 0.59716 -0.30834 -0.04602 0.01570 Cosine: 0.811 > 0.500 Length: 0.865 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01020638 RMS(Int)= 0.00007171 Iteration 2 RMS(Cart)= 0.00008356 RMS(Int)= 0.00002107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57489 0.00025 0.00315 0.00289 0.00604 2.58094 R2 1.83914 -0.00189 -0.00003 -0.00221 -0.00224 1.83690 R3 2.27061 0.00084 -0.00244 0.00167 -0.00077 2.26984 R4 2.76080 0.00009 -0.00248 -0.00029 -0.00276 2.75804 R5 1.92477 -0.00018 0.00028 -0.00090 -0.00062 1.92415 R6 1.92477 -0.00023 0.00044 -0.00108 -0.00064 1.92413 R7 2.89759 -0.00000 0.00099 -0.00045 0.00054 2.89813 R8 2.92084 -0.00111 0.00160 -0.00172 -0.00012 2.92072 R9 2.09659 0.00010 -0.00063 0.00040 -0.00022 2.09637 R10 2.07170 -0.00002 -0.00008 0.00012 0.00004 2.07174 R11 2.06998 -0.00002 -0.00001 -0.00017 -0.00018 2.06980 R12 2.06487 0.00004 -0.00020 0.00032 0.00013 2.06499 A1 1.91718 -0.00017 0.00026 -0.00140 -0.00114 1.91605 A2 1.94132 0.00002 0.00095 0.00106 0.00197 1.94329 A3 1.91122 0.00003 0.00168 0.00135 0.00299 1.91421 A4 1.86768 0.00004 0.00059 0.00150 0.00201 1.86968 A5 1.90460 0.00004 0.00147 -0.00037 0.00107 1.90567 A6 1.89463 0.00033 -0.00088 0.00304 0.00217 1.89681 A7 1.97755 -0.00007 0.00044 0.00089 0.00131 1.97886 A8 1.89921 -0.00035 -0.00183 -0.00060 -0.00243 1.89677 A9 1.89095 0.00002 0.00179 -0.00335 -0.00159 1.88936 A10 1.89563 0.00002 -0.00106 0.00032 -0.00072 1.89491 A11 1.92531 -0.00021 0.00020 -0.00072 -0.00052 1.92478 A12 1.94331 -0.00005 0.00109 -0.00174 -0.00066 1.94266 A13 1.90196 0.00019 -0.00062 0.00170 0.00109 1.90305 A14 1.88538 0.00010 -0.00048 0.00060 0.00012 1.88550 A15 1.90168 0.00002 -0.00037 -0.00001 -0.00038 1.90130 A16 1.90569 -0.00006 0.00017 0.00018 0.00035 1.90604 A17 2.10149 -0.00056 0.00128 -0.00262 -0.00129 2.10020 A18 2.01855 0.00025 -0.00250 0.00159 -0.00087 2.01768 A19 2.16253 0.00033 0.00146 0.00109 0.00258 2.16511 D1 -3.12598 -0.00058 -0.00801 -0.00353 -0.01152 -3.13750 D2 -0.02093 0.00017 0.00573 -0.00159 0.00413 -0.01681 D3 -3.13981 0.00007 0.00310 -0.00560 -0.00247 3.14091 D4 -1.07235 -0.00014 0.00122 -0.00478 -0.00353 -1.07588 D5 1.03497 0.00007 -0.00040 -0.00166 -0.00206 1.03291 D6 1.08267 -0.00001 0.00092 -0.00895 -0.00805 1.07462 D7 -3.13305 -0.00021 -0.00096 -0.00813 -0.00911 3.14102 D8 -1.02573 -0.00001 -0.00258 -0.00502 -0.00764 -1.03337 D9 -1.04055 0.00006 0.00329 -0.00706 -0.00378 -1.04433 D10 -3.13364 0.00011 0.00306 -0.00621 -0.00316 -3.13680 D11 1.04647 0.00008 0.00258 -0.00646 -0.00389 1.04258 D12 -3.10515 -0.00016 0.00455 -0.01016 -0.00560 -3.11075 D13 1.08495 -0.00011 0.00432 -0.00930 -0.00498 1.07997 D14 -1.01813 -0.00014 0.00384 -0.00955 -0.00571 -1.02384 D15 1.11998 0.00001 0.00582 -0.00833 -0.00251 1.11747 D16 -0.97311 0.00005 0.00559 -0.00748 -0.00189 -0.97500 D17 -3.07619 0.00003 0.00510 -0.00773 -0.00262 -3.07881 D18 2.20788 -0.00008 -0.00812 0.02045 0.01233 2.22021 D19 -0.97169 0.00069 0.00615 0.02238 0.02853 -0.94315 D20 -2.00443 -0.00004 -0.00794 0.02140 0.01347 -1.99097 D21 1.09918 0.00073 0.00633 0.02333 0.02967 1.12885 D22 0.05066 -0.00021 -0.00744 0.01725 0.00980 0.06046 D23 -3.12891 0.00056 0.00683 0.01918 0.02601 -3.10290 Item Value Threshold Converged? Maximum Force 0.001890 0.002500 YES RMS Force 0.000395 0.001667 YES Maximum Displacement 0.043151 0.010000 NO RMS Displacement 0.010210 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.228237 0.000000 3 N 3.502134 2.915184 0.000000 4 C 2.465485 2.431170 1.459492 0.000000 5 C 3.462422 3.033901 2.439950 1.533625 0.000000 6 C 1.365773 1.201149 2.442091 1.545577 2.501788 7 H 0.972045 3.017309 3.533195 2.410834 3.451419 8 H 3.488270 3.164777 1.018217 2.061205 3.345552 9 H 4.321875 3.876926 1.018206 2.041468 2.648434 10 H 2.496552 3.286348 2.155411 1.109351 2.156011 11 H 4.374641 4.043320 2.694617 2.172456 1.096320 12 H 3.393564 3.366890 3.401267 2.184571 1.095291 13 H 3.884033 2.778336 2.673455 2.153915 1.092748 6 7 8 9 10 6 C 0.000000 7 H 1.925826 0.000000 8 H 2.670217 3.503442 0.000000 9 H 3.338898 4.185968 1.638313 0.000000 10 H 2.170615 2.007360 2.470022 2.446544 0.000000 11 H 3.465926 4.198085 3.637711 2.467975 2.516160 12 H 2.768526 3.328240 4.206663 3.651674 2.477639 13 H 2.706636 4.117557 3.615707 2.998730 3.058708 11 12 13 11 H 0.000000 12 H 1.773399 0.000000 13 H 1.781452 1.783619 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.815632 0.191432 -0.760919 2 8 0 1.068201 -0.269547 1.286979 3 7 0 -1.324771 -1.205829 -0.089741 4 6 0 -0.622593 0.026259 -0.434736 5 6 0 -1.346860 1.215865 0.207354 6 6 0 0.812364 -0.045664 0.134945 7 1 0 1.438238 0.356822 -1.641312 8 1 0 -0.870423 -2.018916 -0.501109 9 1 0 -2.273569 -1.174296 -0.457887 10 1 0 -0.560231 0.206183 -1.527621 11 1 0 -2.379805 1.272786 -0.155553 12 1 0 -0.850088 2.161692 -0.034080 13 1 0 -1.358854 1.082685 1.291890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1048284 2.6364889 2.5333195 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.7631554679 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.721996550 A.U. after 12 cycles Convg = 0.5811D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001782283 RMS 0.000363008 Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 5.85D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00470 0.00792 0.03788 0.04160 Eigenvalues --- 0.04673 0.05101 0.05362 0.05493 0.05682 Eigenvalues --- 0.06592 0.15673 0.15977 0.16027 0.16052 Eigenvalues --- 0.16177 0.16515 0.16958 0.18184 0.24108 Eigenvalues --- 0.27878 0.29380 0.34137 0.34519 0.34553 Eigenvalues --- 0.34624 0.35288 0.37133 0.43926 0.44014 Eigenvalues --- 0.61488 0.75930 1.014871000.000001000.00000 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: 1.45419 -0.28841 -0.11942 -0.05183 -0.00604 DIIS coeff's: 0.01151 Cosine: 0.979 > 0.500 Length: 0.973 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02390529 RMS(Int)= 0.00026432 Iteration 2 RMS(Cart)= 0.00037130 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58094 -0.00178 0.00484 0.00163 0.00647 2.58741 R2 1.83690 -0.00075 -0.00294 -0.00094 -0.00389 1.83301 R3 2.26984 0.00098 -0.00124 0.00075 -0.00049 2.26935 R4 2.75804 0.00023 -0.00342 -0.00059 -0.00401 2.75403 R5 1.92415 -0.00005 -0.00040 -0.00035 -0.00076 1.92339 R6 1.92413 -0.00009 -0.00034 -0.00044 -0.00078 1.92335 R7 2.89813 0.00017 0.00099 0.00102 0.00201 2.90014 R8 2.92072 -0.00124 -0.00021 -0.00278 -0.00299 2.91773 R9 2.09637 0.00015 -0.00072 0.00051 -0.00021 2.09616 R10 2.07174 -0.00002 -0.00001 -0.00001 -0.00003 2.07172 R11 2.06980 0.00004 -0.00023 0.00011 -0.00012 2.06968 R12 2.06499 0.00003 0.00005 0.00012 0.00017 2.06516 A1 1.91605 -0.00010 0.00117 -0.00072 0.00044 1.91649 A2 1.94329 -0.00005 0.00159 0.00064 0.00222 1.94551 A3 1.91421 -0.00026 0.00307 -0.00064 0.00242 1.91663 A4 1.86968 0.00012 0.00192 0.00116 0.00305 1.87274 A5 1.90567 -0.00003 0.00148 0.00034 0.00184 1.90751 A6 1.89681 0.00005 0.00131 0.00120 0.00253 1.89934 A7 1.97886 0.00001 0.00019 0.00113 0.00132 1.98018 A8 1.89677 -0.00000 -0.00149 -0.00113 -0.00261 1.89416 A9 1.88936 -0.00001 -0.00107 -0.00096 -0.00202 1.88734 A10 1.89491 -0.00002 -0.00059 -0.00069 -0.00129 1.89362 A11 1.92478 -0.00008 0.00014 -0.00054 -0.00040 1.92438 A12 1.94266 0.00003 -0.00050 -0.00002 -0.00052 1.94214 A13 1.90305 0.00010 0.00082 0.00082 0.00165 1.90470 A14 1.88550 0.00001 -0.00009 -0.00007 -0.00016 1.88534 A15 1.90130 0.00002 -0.00078 0.00028 -0.00049 1.90081 A16 1.90604 -0.00008 0.00039 -0.00049 -0.00010 1.90594 A17 2.10020 -0.00027 -0.00090 -0.00032 -0.00124 2.09895 A18 2.01768 0.00018 -0.00093 -0.00081 -0.00175 2.01592 A19 2.16511 0.00009 0.00194 0.00107 0.00299 2.16810 D1 -3.13750 -0.00006 -0.00343 -0.00255 -0.00598 3.13970 D2 -0.01681 -0.00014 -0.00040 -0.00580 -0.00620 -0.02300 D3 3.14091 -0.00005 -0.00131 -0.00265 -0.00396 3.13695 D4 -1.07588 -0.00004 -0.00146 -0.00313 -0.00458 -1.08046 D5 1.03291 -0.00002 -0.00115 -0.00242 -0.00356 1.02935 D6 1.07462 -0.00000 -0.00658 -0.00408 -0.01068 1.06394 D7 3.14102 0.00001 -0.00674 -0.00456 -0.01130 3.12972 D8 -1.03337 0.00003 -0.00642 -0.00385 -0.01028 -1.04366 D9 -1.04433 0.00000 -0.00232 -0.00059 -0.00292 -1.04725 D10 -3.13680 0.00002 -0.00197 -0.00013 -0.00211 -3.13891 D11 1.04258 0.00004 -0.00268 -0.00006 -0.00274 1.03984 D12 -3.11075 -0.00004 -0.00394 -0.00157 -0.00550 -3.11625 D13 1.07997 -0.00002 -0.00360 -0.00111 -0.00470 1.07527 D14 -1.02384 -0.00001 -0.00430 -0.00103 -0.00533 -1.02917 D15 1.11747 -0.00001 -0.00183 0.00041 -0.00142 1.11605 D16 -0.97500 0.00000 -0.00148 0.00086 -0.00062 -0.97562 D17 -3.07881 0.00002 -0.00218 0.00094 -0.00125 -3.08005 D18 2.22021 0.00034 0.01120 0.03357 0.04478 2.26499 D19 -0.94315 0.00025 0.01432 0.03017 0.04450 -0.89866 D20 -1.99097 0.00033 0.01293 0.03401 0.04693 -1.94403 D21 1.12885 0.00024 0.01605 0.03061 0.04665 1.17550 D22 0.06046 0.00031 0.01052 0.03186 0.04237 0.10283 D23 -3.10290 0.00022 0.01364 0.02845 0.04209 -3.06081 Item Value Threshold Converged? Maximum Force 0.001782 0.002500 YES RMS Force 0.000363 0.001667 YES Maximum Displacement 0.101013 0.010000 NO RMS Displacement 0.023922 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.230260 0.000000 3 N 3.520046 2.901237 0.000000 4 C 2.465584 2.431396 1.457368 0.000000 5 C 3.438990 3.052668 2.440709 1.534688 0.000000 6 C 1.369197 1.200891 2.441298 1.543995 2.499017 7 H 0.969989 3.017617 3.557658 2.411269 3.418364 8 H 3.524445 3.143712 1.017816 2.060507 3.346730 9 H 4.338635 3.864717 1.017791 2.040941 2.646105 10 H 2.494982 3.284266 2.154364 1.109241 2.155341 11 H 4.354097 4.058981 2.697236 2.173091 1.096306 12 H 3.351683 3.390527 3.400999 2.185091 1.095229 13 H 3.866118 2.804790 2.675311 2.156125 1.092837 6 7 8 9 10 6 C 0.000000 7 H 1.927598 0.000000 8 H 2.673787 3.551590 0.000000 9 H 3.338221 4.210634 1.639499 0.000000 10 H 2.168184 2.008137 2.469521 2.450947 0.000000 11 H 3.463381 4.168174 3.639121 2.467633 2.514417 12 H 2.762883 3.270526 4.206859 3.650623 2.476480 13 H 2.707703 4.091049 3.618945 2.993177 3.059257 11 12 13 11 H 0.000000 12 H 1.773236 0.000000 13 H 1.781200 1.783577 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.813308 0.305209 -0.726233 2 8 0 1.071104 -0.469813 1.228897 3 7 0 -1.339848 -1.176099 -0.222187 4 6 0 -0.623335 0.076316 -0.427094 5 6 0 -1.329609 1.197140 0.347632 6 6 0 0.810541 -0.073884 0.125500 7 1 0 1.434919 0.595524 -1.570872 8 1 0 -0.900660 -1.943365 -0.726535 9 1 0 -2.291952 -1.090010 -0.571450 10 1 0 -0.560028 0.379627 -1.492181 11 1 0 -2.361289 1.310811 -0.005356 12 1 0 -0.818037 2.156245 0.213694 13 1 0 -1.344901 0.943269 1.410462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0989020 2.6577799 2.5151648 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.7562116206 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.722052181 A.U. after 13 cycles Convg = 0.5497D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003934510 RMS 0.000610367 Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.12D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00091 0.00238 0.00795 0.03804 0.04159 Eigenvalues --- 0.04858 0.05086 0.05420 0.05525 0.05673 Eigenvalues --- 0.06699 0.15429 0.16021 0.16034 0.16060 Eigenvalues --- 0.16163 0.16621 0.16979 0.18869 0.23874 Eigenvalues --- 0.27979 0.28948 0.34051 0.34516 0.34563 Eigenvalues --- 0.34613 0.35009 0.36988 0.43926 0.44243 Eigenvalues --- 0.61729 0.98291 1.517321000.000001000.00000 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: 0.414 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.38204 1.15900 -1.07084 -0.55898 0.03303 DIIS coeff's: 0.05574 Cosine: 0.700 > 0.620 Length: 0.807 GDIIS step was calculated using 6 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07275526 RMS(Int)= 0.00242838 Iteration 2 RMS(Cart)= 0.00342407 RMS(Int)= 0.00004649 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00004624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58741 -0.00393 0.01484 0.00307 0.01791 2.60532 R2 1.83301 0.00123 -0.00759 -0.00378 -0.01137 1.82164 R3 2.26935 0.00087 -0.00088 0.00019 -0.00068 2.26867 R4 2.75403 0.00065 -0.00805 -0.00316 -0.01121 2.74281 R5 1.92339 0.00008 -0.00166 -0.00059 -0.00226 1.92114 R6 1.92335 0.00011 -0.00167 -0.00062 -0.00229 1.92106 R7 2.90014 0.00002 0.00238 0.00330 0.00568 2.90582 R8 2.91773 -0.00072 -0.00218 -0.00706 -0.00924 2.90849 R9 2.09616 0.00029 -0.00110 0.00060 -0.00050 2.09566 R10 2.07172 -0.00001 0.00008 -0.00015 -0.00007 2.07165 R11 2.06968 0.00008 -0.00056 0.00020 -0.00037 2.06932 R12 2.06516 0.00003 0.00033 0.00020 0.00053 2.06569 A1 1.91649 -0.00037 0.00427 -0.00138 0.00290 1.91939 A2 1.94551 -0.00016 0.00488 0.00124 0.00603 1.95154 A3 1.91663 -0.00028 0.00811 -0.00068 0.00734 1.92397 A4 1.87274 0.00010 0.00564 0.00309 0.00855 1.88129 A5 1.90751 -0.00027 0.00359 0.00139 0.00508 1.91258 A6 1.89934 0.00007 0.00615 0.00254 0.00872 1.90806 A7 1.98018 0.00006 0.00047 0.00231 0.00281 1.98300 A8 1.89416 0.00019 -0.00396 -0.00305 -0.00705 1.88711 A9 1.88734 0.00007 -0.00546 -0.00115 -0.00659 1.88074 A10 1.89362 -0.00011 -0.00125 -0.00233 -0.00370 1.88992 A11 1.92438 -0.00004 -0.00036 -0.00088 -0.00124 1.92314 A12 1.94214 0.00005 -0.00230 0.00042 -0.00189 1.94025 A13 1.90470 -0.00003 0.00321 0.00174 0.00496 1.90966 A14 1.88534 0.00000 0.00017 -0.00045 -0.00028 1.88506 A15 1.90081 0.00005 -0.00168 0.00016 -0.00151 1.89930 A16 1.90594 -0.00003 0.00092 -0.00103 -0.00011 1.90583 A17 2.09895 -0.00010 -0.00174 -0.00139 -0.00320 2.09576 A18 2.01592 0.00003 -0.00236 -0.00258 -0.00500 2.01092 A19 2.16810 0.00007 0.00446 0.00382 0.00822 2.17632 D1 3.13970 0.00003 -0.01229 -0.00697 -0.01924 3.12046 D2 -0.02300 -0.00024 -0.00337 -0.01487 -0.01827 -0.04127 D3 3.13695 -0.00011 -0.00843 -0.00359 -0.01202 3.12493 D4 -1.08046 0.00000 -0.00753 -0.00500 -0.01247 -1.09293 D5 1.02935 -0.00004 -0.00452 -0.00465 -0.00909 1.02026 D6 1.06394 0.00004 -0.02358 -0.00776 -0.03143 1.03251 D7 3.12972 0.00016 -0.02268 -0.00917 -0.03188 3.09784 D8 -1.04366 0.00011 -0.01967 -0.00882 -0.02851 -1.07216 D9 -1.04725 0.00002 -0.01072 -0.00015 -0.01088 -1.05812 D10 -3.13891 0.00002 -0.00920 0.00072 -0.00849 3.13579 D11 1.03984 0.00004 -0.01101 0.00060 -0.01041 1.02942 D12 -3.11625 -0.00002 -0.01798 -0.00223 -0.02016 -3.13642 D13 1.07527 -0.00002 -0.01646 -0.00136 -0.01777 1.05750 D14 -1.02917 0.00000 -0.01826 -0.00148 -0.01970 -1.04887 D15 1.11605 -0.00003 -0.01127 0.00283 -0.00847 1.10758 D16 -0.97562 -0.00004 -0.00975 0.00370 -0.00608 -0.98170 D17 -3.08005 -0.00001 -0.01155 0.00358 -0.00801 -3.08806 D18 2.26499 0.00054 0.05072 0.08455 0.13530 2.40028 D19 -0.89866 0.00026 0.05990 0.07622 0.13615 -0.76251 D20 -1.94403 0.00036 0.05641 0.08591 0.14229 -1.80175 D21 1.17550 0.00009 0.06559 0.07758 0.14314 1.31865 D22 0.10283 0.00049 0.04708 0.08159 0.12867 0.23150 D23 -3.06081 0.00021 0.05625 0.07326 0.12952 -2.93129 Item Value Threshold Converged? Maximum Force 0.003935 0.002500 NO RMS Force 0.000610 0.001667 YES Maximum Displacement 0.304765 0.010000 NO RMS Displacement 0.072888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.236304 0.000000 3 N 3.570310 2.863524 0.000000 4 C 2.465294 2.431777 1.451434 0.000000 5 C 3.363173 3.111965 2.442797 1.537691 0.000000 6 C 1.378675 1.200528 2.440067 1.539105 2.491125 7 H 0.963973 3.019342 3.627014 2.413654 3.312616 8 H 3.629798 3.081214 1.016622 2.058359 3.349804 9 H 4.384187 3.832445 1.016580 2.039797 2.639494 10 H 2.496105 3.274570 2.150856 1.108975 2.152802 11 H 4.286142 4.109686 2.705606 2.174804 1.096268 12 H 3.219617 3.459283 3.399987 2.186246 1.095036 13 H 3.805942 2.893186 2.679588 2.162610 1.093116 6 7 8 9 10 6 C 0.000000 7 H 1.933363 0.000000 8 H 2.684787 3.691747 0.000000 9 H 3.336800 4.278703 1.642701 0.000000 10 H 2.160938 2.021666 2.467519 2.462874 0.000000 11 H 3.455907 4.070468 3.643429 2.468223 2.506920 12 H 2.744548 3.089474 4.206931 3.648206 2.473623 13 H 2.713367 4.003278 3.627389 2.975182 3.060602 11 12 13 11 H 0.000000 12 H 1.772868 0.000000 13 H 1.780432 1.783578 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.804454 0.492772 -0.623933 2 8 0 1.080408 -0.807269 1.045409 3 7 0 -1.384818 -1.093921 -0.382970 4 6 0 -0.625925 0.143144 -0.403275 5 6 0 -1.276535 1.162554 0.546465 6 6 0 0.805018 -0.128972 0.093914 7 1 0 1.424134 0.980735 -1.363184 8 1 0 -0.991957 -1.788516 -1.012827 9 1 0 -2.344857 -0.922221 -0.669811 10 1 0 -0.562578 0.609070 -1.407627 11 1 0 -2.302465 1.377529 0.225440 12 1 0 -0.720086 2.105626 0.555614 13 1 0 -1.302714 0.750851 1.558748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0798203 2.7354053 2.4534520 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.7606655890 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.722160721 A.U. after 15 cycles Convg = 0.5449D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009714333 RMS 0.001720391 Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 3.43D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00057 0.00238 0.00813 0.03802 0.04022 Eigenvalues --- 0.04949 0.05077 0.05417 0.05551 0.05651 Eigenvalues --- 0.06733 0.15482 0.16019 0.16025 0.16066 Eigenvalues --- 0.16147 0.16639 0.16946 0.19253 0.23747 Eigenvalues --- 0.27975 0.28917 0.33987 0.34504 0.34550 Eigenvalues --- 0.34587 0.34754 0.37385 0.43931 0.44238 Eigenvalues --- 0.60442 0.98220 1.560581000.000001000.00000 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: 0.280 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92488 0.07512 Cosine: 1.000 > 0.970 Length: 0.985 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07133108 RMS(Int)= 0.00235418 Iteration 2 RMS(Cart)= 0.00329141 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60532 -0.00971 -0.00135 0.00886 0.00751 2.61283 R2 1.82164 0.00719 0.00085 -0.00644 -0.00559 1.81606 R3 2.26867 0.00005 0.00005 -0.00031 -0.00026 2.26841 R4 2.74281 0.00194 0.00084 -0.00687 -0.00603 2.73678 R5 1.92114 0.00050 0.00017 -0.00136 -0.00119 1.91995 R6 1.92106 0.00058 0.00017 -0.00126 -0.00108 1.91997 R7 2.90582 -0.00037 -0.00043 0.00450 0.00407 2.90989 R8 2.90849 0.00077 0.00069 -0.00874 -0.00804 2.90044 R9 2.09566 0.00055 0.00004 0.00028 0.00031 2.09597 R10 2.07165 0.00005 0.00001 -0.00006 -0.00006 2.07159 R11 2.06932 0.00015 0.00003 -0.00016 -0.00013 2.06919 R12 2.06569 -0.00004 -0.00004 0.00037 0.00033 2.06602 A1 1.91939 -0.00117 -0.00022 0.00053 0.00031 1.91970 A2 1.95154 -0.00035 -0.00045 0.00307 0.00260 1.95414 A3 1.92397 -0.00047 -0.00055 0.00463 0.00406 1.92803 A4 1.88129 0.00010 -0.00064 0.00610 0.00544 1.88672 A5 1.91258 -0.00094 -0.00038 0.00161 0.00124 1.91382 A6 1.90806 -0.00015 -0.00066 0.00811 0.00746 1.91552 A7 1.98300 0.00036 -0.00021 0.00222 0.00202 1.98501 A8 1.88711 0.00092 0.00053 -0.00416 -0.00364 1.88346 A9 1.88074 0.00023 0.00050 -0.00423 -0.00375 1.87700 A10 1.88992 -0.00037 0.00028 -0.00413 -0.00387 1.88605 A11 1.92314 0.00010 0.00009 -0.00107 -0.00098 1.92216 A12 1.94025 0.00014 0.00014 -0.00115 -0.00100 1.93924 A13 1.90966 -0.00040 -0.00037 0.00322 0.00285 1.91251 A14 1.88506 -0.00004 0.00002 0.00015 0.00017 1.88523 A15 1.89930 0.00013 0.00011 -0.00106 -0.00095 1.89835 A16 1.90583 0.00008 0.00001 -0.00014 -0.00013 1.90569 A17 2.09576 0.00008 0.00024 -0.00285 -0.00261 2.09314 A18 2.01092 -0.00032 0.00038 -0.00508 -0.00470 2.00622 A19 2.17632 0.00022 -0.00062 0.00793 0.00732 2.18363 D1 3.12046 0.00039 0.00145 -0.01986 -0.01841 3.10205 D2 -0.04127 -0.00045 0.00137 -0.01950 -0.01812 -0.05940 D3 3.12493 -0.00025 0.00090 -0.00110 -0.00020 3.12473 D4 -1.09293 0.00023 0.00094 -0.00039 0.00055 -1.09237 D5 1.02026 -0.00011 0.00068 0.00167 0.00236 1.02262 D6 1.03251 0.00017 0.00236 -0.01392 -0.01157 1.02094 D7 3.09784 0.00064 0.00240 -0.01321 -0.01082 3.08701 D8 -1.07216 0.00031 0.00214 -0.01115 -0.00901 -1.08118 D9 -1.05812 -0.00003 0.00082 -0.01258 -0.01176 -1.06989 D10 3.13579 -0.00013 0.00064 -0.01132 -0.01068 3.12510 D11 1.02942 -0.00005 0.00078 -0.01253 -0.01175 1.01767 D12 -3.13642 0.00014 0.00151 -0.02083 -0.01932 3.12745 D13 1.05750 0.00004 0.00134 -0.01958 -0.01824 1.03926 D14 -1.04887 0.00012 0.00148 -0.02079 -0.01931 -1.06818 D15 1.10758 -0.00003 0.00064 -0.01156 -0.01092 1.09665 D16 -0.98170 -0.00013 0.00046 -0.01030 -0.00985 -0.99154 D17 -3.08806 -0.00005 0.00060 -0.01152 -0.01092 -3.09898 D18 2.40028 0.00119 -0.01016 0.14550 0.13533 2.53562 D19 -0.76251 0.00030 -0.01023 0.14573 0.13550 -0.62701 D20 -1.80175 0.00052 -0.01069 0.14964 0.13895 -1.66280 D21 1.31865 -0.00037 -0.01075 0.14987 0.13911 1.45776 D22 0.23150 0.00108 -0.00967 0.14025 0.13059 0.36209 D23 -2.93129 0.00019 -0.00973 0.14048 0.13075 -2.80054 Item Value Threshold Converged? Maximum Force 0.009714 0.002500 NO RMS Force 0.001720 0.001667 NO Maximum Displacement 0.291849 0.010000 NO RMS Displacement 0.071375 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.238034 0.000000 3 N 3.610725 2.832684 0.000000 4 C 2.461240 2.432321 1.448244 0.000000 5 C 3.282192 3.173452 2.443079 1.539847 0.000000 6 C 1.382651 1.200393 2.440394 1.534848 2.486134 7 H 0.961015 3.018603 3.682041 2.409561 3.196407 8 H 3.718794 3.012209 1.015995 2.056778 3.350759 9 H 4.415644 3.810536 1.016006 2.039302 2.637299 10 H 2.504440 3.260142 2.149555 1.109140 2.151971 11 H 4.213051 4.162732 2.711391 2.175968 1.096238 12 H 3.088357 3.525829 3.398866 2.187379 1.094968 13 H 3.734007 2.986979 2.678242 2.166725 1.093293 6 7 8 9 10 6 C 0.000000 7 H 1.934887 0.000000 8 H 2.688750 3.813257 0.000000 9 H 3.336368 4.324249 1.644979 0.000000 10 H 2.154438 2.043557 2.468934 2.467809 0.000000 11 H 3.450633 3.961979 3.647921 2.472556 2.500603 12 H 2.730286 2.903354 4.206678 3.649151 2.474976 13 H 2.720476 3.898880 3.627553 2.963690 3.062069 11 12 13 11 H 0.000000 12 H 1.772897 0.000000 13 H 1.779947 1.783581 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.790587 0.580733 -0.549495 2 8 0 1.092928 -0.968028 0.907696 3 7 0 -1.424787 -1.054044 -0.387609 4 6 0 -0.628568 0.155677 -0.392277 5 6 0 -1.227741 1.173871 0.595347 6 6 0 0.800987 -0.162512 0.066948 7 1 0 1.403859 1.151693 -1.218821 8 1 0 -1.068528 -1.745980 -1.040716 9 1 0 -2.386823 -0.847158 -0.640500 10 1 0 -0.569541 0.647411 -1.384701 11 1 0 -2.247437 1.438506 0.292155 12 1 0 -0.633391 2.093071 0.623158 13 1 0 -1.260819 0.736910 1.596976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0665227 2.8217698 2.3955068 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.8920269867 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.722434288 A.U. after 13 cycles Convg = 0.3750D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011682777 RMS 0.002235975 Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00159 0.00223 0.00566 0.03556 0.03913 Eigenvalues --- 0.04873 0.04977 0.05295 0.05538 0.05636 Eigenvalues --- 0.06476 0.15333 0.15568 0.16002 0.16036 Eigenvalues --- 0.16097 0.16266 0.16658 0.17692 0.23068 Eigenvalues --- 0.27224 0.28380 0.31493 0.34282 0.34506 Eigenvalues --- 0.34561 0.34612 0.35067 0.43773 0.43947 Eigenvalues --- 0.50074 0.65205 0.988151000.000001000.00000 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 Eigenvalue 1 out of range, new value = 0.001587 Eigenvector: 1 R1 -0.00400 R2 0.01038 R3 0.00008 R4 -0.00403 R5 -0.00044 R6 -0.00049 R7 0.01001 R8 -0.00866 R9 0.00174 R10 -0.00101 R11 0.00028 R12 0.00065 A1 -0.00615 A2 -0.00182 A3 -0.00341 A4 0.00385 A5 0.00448 A6 0.00666 A7 0.01055 A8 0.01510 A9 -0.00260 A10 -0.03428 A11 -0.00091 A12 0.00579 A13 0.00263 A14 -0.00006 A15 -0.00443 A16 -0.00331 A17 0.00666 A18 -0.02954 A19 0.02297 D1 -0.04087 D2 -0.03588 D3 0.08060 D4 0.10571 D5 0.07361 D6 0.07928 D7 0.10439 D8 0.07229 D9 0.00966 D10 0.00662 D11 0.00530 D12 -0.00990 D13 -0.01295 D14 -0.01427 D15 0.02378 D16 0.02074 D17 0.01941 D18 0.38667 D19 0.39169 D20 0.40489 D21 0.40991 D22 0.39192 D23 0.39693 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.44318 -2.44318 Cosine: 0.950 > 0.500 Length: 1.995 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.11143889 RMS(Int)= 0.06377974 Iteration 2 RMS(Cart)= 0.10327538 RMS(Int)= 0.00486582 Iteration 3 RMS(Cart)= 0.00694221 RMS(Int)= 0.00007559 Iteration 4 RMS(Cart)= 0.00001910 RMS(Int)= 0.00007336 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61283 -0.01168 0.00664 -0.02551 -0.01886 2.59397 R2 1.81606 0.01032 -0.00494 0.02487 0.01993 1.83599 R3 2.26841 -0.00021 -0.00023 0.00160 0.00137 2.26979 R4 2.73678 0.00236 -0.00533 0.00860 0.00327 2.74005 R5 1.91995 0.00066 -0.00105 0.00204 0.00099 1.92094 R6 1.91997 0.00073 -0.00096 0.00188 0.00092 1.92089 R7 2.90989 -0.00038 0.00360 0.00499 0.00860 2.91849 R8 2.90044 0.00181 -0.00711 0.00149 -0.00562 2.89482 R9 2.09597 0.00056 0.00028 0.00231 0.00259 2.09856 R10 2.07159 0.00003 -0.00005 -0.00122 -0.00127 2.07032 R11 2.06919 0.00017 -0.00011 0.00076 0.00065 2.06984 R12 2.06602 -0.00006 0.00029 0.00019 0.00049 2.06651 A1 1.91970 -0.00131 0.00028 -0.00902 -0.00874 1.91096 A2 1.95414 -0.00038 0.00230 -0.00915 -0.00692 1.94722 A3 1.92803 -0.00063 0.00359 -0.01383 -0.01031 1.91772 A4 1.88672 0.00010 0.00481 -0.00621 -0.00152 1.88520 A5 1.91382 -0.00108 0.00109 0.00126 0.00219 1.91600 A6 1.91552 -0.00051 0.00660 -0.00433 0.00206 1.91758 A7 1.98501 0.00059 0.00178 0.00881 0.01047 1.99548 A8 1.88346 0.00152 -0.00322 0.02717 0.02393 1.90739 A9 1.87700 0.00019 -0.00331 0.00443 0.00127 1.87827 A10 1.88605 -0.00061 -0.00342 -0.03622 -0.03959 1.84645 A11 1.92216 0.00020 -0.00087 0.00043 -0.00045 1.92171 A12 1.93924 0.00029 -0.00089 0.00943 0.00853 1.94778 A13 1.91251 -0.00053 0.00252 -0.00237 0.00015 1.91265 A14 1.88523 -0.00012 0.00015 -0.00014 -0.00000 1.88522 A15 1.89835 0.00012 -0.00084 -0.00344 -0.00428 1.89407 A16 1.90569 0.00005 -0.00012 -0.00417 -0.00429 1.90140 A17 2.09314 0.00066 -0.00231 0.01297 0.01065 2.10380 A18 2.00622 -0.00102 -0.00416 -0.02838 -0.03254 1.97368 A19 2.18363 0.00033 0.00647 0.01550 0.02197 2.20560 D1 3.10205 0.00061 -0.01628 -0.02053 -0.03679 3.06526 D2 -0.05940 -0.00048 -0.01603 -0.01555 -0.03159 -0.09099 D3 3.12473 -0.00034 -0.00018 0.10301 0.10292 -3.05553 D4 -1.09237 0.00056 0.00049 0.13433 0.13488 -0.95749 D5 1.02262 -0.00020 0.00209 0.09049 0.09253 1.11515 D6 1.02094 0.00022 -0.01024 0.12656 0.11634 1.13728 D7 3.08701 0.00112 -0.00957 0.15788 0.14830 -3.04787 D8 -1.08118 0.00036 -0.00797 0.11404 0.10596 -0.97522 D9 -1.06989 -0.00010 -0.01040 0.03145 0.02111 -1.04877 D10 3.12510 -0.00026 -0.00945 0.02530 0.01590 3.14100 D11 1.01767 -0.00016 -0.01039 0.02600 0.01567 1.03334 D12 3.12745 0.00023 -0.01708 0.01983 0.00274 3.13019 D13 1.03926 0.00007 -0.01613 0.01367 -0.00248 1.03678 D14 -1.06818 0.00017 -0.01707 0.01438 -0.00271 -1.07089 D15 1.09665 0.00007 -0.00966 0.04596 0.03627 1.13292 D16 -0.99154 -0.00009 -0.00871 0.03980 0.03105 -0.96049 D17 -3.09898 0.00001 -0.00965 0.04051 0.03082 -3.06816 D18 2.53562 0.00144 0.11968 0.25578 0.37550 2.91112 D19 -0.62701 0.00029 0.11982 0.26099 0.38086 -0.24615 D20 -1.66280 0.00075 0.12287 0.27098 0.39399 -1.26881 D21 1.45776 -0.00039 0.12302 0.27619 0.39935 1.85711 D22 0.36209 0.00144 0.11548 0.27154 0.38683 0.74892 D23 -2.80054 0.00030 0.11563 0.27674 0.39219 -2.40835 Item Value Threshold Converged? Maximum Force 0.011683 0.002500 NO RMS Force 0.002236 0.001667 NO Maximum Displacement 0.749916 0.010000 NO RMS Displacement 0.206611 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.236610 0.000000 3 N 3.657232 2.779890 0.000000 4 C 2.424812 2.443685 1.449975 0.000000 5 C 3.046587 3.382668 2.450128 1.544397 0.000000 6 C 1.372669 1.201120 2.441090 1.531872 2.508890 7 H 0.971562 3.020168 3.743737 2.352070 2.805506 8 H 3.843472 2.734256 1.016518 2.054110 3.353831 9 H 4.422124 3.787768 1.016493 2.034197 2.689379 10 H 2.527391 3.177609 2.159302 1.110512 2.157901 11 H 4.017483 4.330449 2.708565 2.179149 1.095565 12 H 2.779265 3.770570 3.409248 2.197787 1.095310 13 H 3.461082 3.289722 2.692904 2.171029 1.093552 6 7 8 9 10 6 C 0.000000 7 H 1.928229 0.000000 8 H 2.626248 4.033354 0.000000 9 H 3.331161 4.325993 1.644887 0.000000 10 H 2.122714 2.112384 2.505920 2.434986 0.000000 11 H 3.466129 3.626382 3.668151 2.519742 2.519878 12 H 2.765614 2.356239 4.213270 3.685435 2.477325 13 H 2.750554 3.481231 3.613969 3.056000 3.066958 11 12 13 11 H 0.000000 12 H 1.772628 0.000000 13 H 1.776878 1.781343 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.696336 0.768025 -0.372806 2 8 0 1.186749 -1.176525 0.607740 3 7 0 -1.463887 -1.066598 -0.222824 4 6 0 -0.639245 0.116280 -0.375113 5 6 0 -1.173044 1.245911 0.532716 6 6 0 0.807483 -0.204062 0.013465 7 1 0 1.232508 1.441312 -0.897669 8 1 0 -1.089795 -1.852959 -0.747229 9 1 0 -2.402971 -0.879495 -0.563956 10 1 0 -0.593291 0.511658 -1.411839 11 1 0 -2.204277 1.493992 0.258349 12 1 0 -0.569969 2.155655 0.441232 13 1 0 -1.160839 0.915245 1.575005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9851829 3.0996794 2.2571491 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4851911042 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.724593142 A.U. after 15 cycles Convg = 0.4309D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006386360 RMS 0.001402288 Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.26D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00226 0.00583 0.03668 0.04010 Eigenvalues --- 0.04890 0.05097 0.05355 0.05514 0.05647 Eigenvalues --- 0.06619 0.15418 0.15799 0.16004 0.16073 Eigenvalues --- 0.16139 0.16470 0.17228 0.18245 0.24200 Eigenvalues --- 0.27898 0.30310 0.34282 0.34494 0.34561 Eigenvalues --- 0.34615 0.34976 0.37142 0.43944 0.44087 Eigenvalues --- 0.55290 0.88334 0.989521000.000001000.00000 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: 1.72472 -0.72472 Cosine: 0.987 > 0.970 Length: 1.265 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.11155356 RMS(Int)= 0.06176033 Iteration 2 RMS(Cart)= 0.09903566 RMS(Int)= 0.00458871 Iteration 3 RMS(Cart)= 0.00651536 RMS(Int)= 0.00008765 Iteration 4 RMS(Cart)= 0.00001687 RMS(Int)= 0.00008612 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59397 -0.00396 -0.00626 -0.01474 -0.02100 2.57297 R2 1.83599 -0.00006 0.00661 0.00701 0.01362 1.84960 R3 2.26979 -0.00011 0.00046 0.00183 0.00229 2.27207 R4 2.74005 0.00041 0.00108 0.00167 0.00275 2.74281 R5 1.92094 0.00018 0.00033 0.00058 0.00091 1.92185 R6 1.92089 0.00062 0.00031 0.00130 0.00160 1.92249 R7 2.91849 -0.00182 0.00285 0.00096 0.00382 2.92230 R8 2.89482 0.00224 -0.00186 -0.00280 -0.00466 2.89016 R9 2.09856 0.00031 0.00086 0.00190 0.00275 2.10132 R10 2.07032 0.00006 -0.00042 -0.00073 -0.00116 2.06916 R11 2.06984 -0.00004 0.00021 0.00021 0.00042 2.07026 R12 2.06651 -0.00003 0.00016 0.00028 0.00045 2.06696 A1 1.91096 0.00102 -0.00290 0.00433 0.00143 1.91239 A2 1.94722 -0.00110 -0.00229 -0.00848 -0.01082 1.93641 A3 1.91772 0.00080 -0.00342 -0.00103 -0.00449 1.91323 A4 1.88520 0.00022 -0.00051 0.00209 0.00149 1.88669 A5 1.91600 -0.00139 0.00072 -0.00637 -0.00576 1.91024 A6 1.91758 -0.00091 0.00068 -0.00383 -0.00331 1.91428 A7 1.99548 0.00030 0.00347 0.00202 0.00533 2.00081 A8 1.90739 0.00184 0.00793 0.02073 0.02870 1.93609 A9 1.87827 0.00020 0.00042 0.00333 0.00399 1.88226 A10 1.84645 0.00014 -0.01313 -0.01465 -0.02779 1.81866 A11 1.92171 -0.00015 -0.00015 -0.00211 -0.00226 1.91945 A12 1.94778 0.00048 0.00283 0.00737 0.01019 1.95796 A13 1.91265 0.00006 0.00005 0.00189 0.00193 1.91458 A14 1.88522 -0.00022 -0.00000 -0.00161 -0.00162 1.88360 A15 1.89407 -0.00009 -0.00142 -0.00395 -0.00537 1.88870 A16 1.90140 -0.00010 -0.00142 -0.00195 -0.00340 1.89800 A17 2.10380 -0.00233 0.00353 -0.00122 0.00227 2.10606 A18 1.97368 0.00639 -0.01079 0.00207 -0.00877 1.96491 A19 2.20560 -0.00405 0.00729 -0.00064 0.00661 2.21221 D1 3.06526 0.00042 -0.01220 -0.01946 -0.03163 3.03363 D2 -0.09099 0.00055 -0.01048 -0.00499 -0.01550 -0.10648 D3 -3.05553 0.00003 0.03413 0.09154 0.12575 -2.92979 D4 -0.95749 0.00086 0.04473 0.11072 0.15549 -0.80200 D5 1.11515 0.00060 0.03069 0.09055 0.12119 1.23634 D6 1.13728 -0.00007 0.03858 0.09505 0.13366 1.27094 D7 -3.04787 0.00077 0.04918 0.11424 0.16341 -2.88445 D8 -0.97522 0.00050 0.03514 0.09407 0.12910 -0.84612 D9 -1.04877 -0.00014 0.00700 0.00389 0.01094 -1.03783 D10 3.14100 -0.00007 0.00527 0.00253 0.00786 -3.13433 D11 1.03334 -0.00030 0.00520 -0.00108 0.00415 1.03749 D12 3.13019 0.00068 0.00091 -0.00040 0.00053 3.13072 D13 1.03678 0.00075 -0.00082 -0.00176 -0.00256 1.03422 D14 -1.07089 0.00052 -0.00090 -0.00537 -0.00626 -1.07715 D15 1.13292 -0.00053 0.01203 0.00453 0.01650 1.14942 D16 -0.96049 -0.00046 0.01030 0.00317 0.01341 -0.94708 D17 -3.06816 -0.00069 0.01022 -0.00044 0.00971 -3.05845 D18 2.91112 0.00093 0.12452 0.24233 0.36692 -3.00515 D19 -0.24615 0.00109 0.12630 0.25780 0.38418 0.13804 D20 -1.26881 -0.00018 0.13065 0.24509 0.37593 -0.89289 D21 1.85711 -0.00002 0.13243 0.26056 0.39319 2.25030 D22 0.74892 0.00101 0.12828 0.25128 0.37929 1.12821 D23 -2.40835 0.00117 0.13006 0.26674 0.39655 -2.01180 Item Value Threshold Converged? Maximum Force 0.006386 0.002500 NO RMS Force 0.001402 0.001667 YES Maximum Displacement 0.617035 0.010000 NO RMS Displacement 0.203494 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.229226 0.000000 3 N 3.648197 2.771655 0.000000 4 C 2.406687 2.446456 1.451432 0.000000 5 C 2.858888 3.551042 2.448010 1.546416 0.000000 6 C 1.361556 1.202330 2.437390 1.529406 2.533814 7 H 0.978767 3.019731 3.749735 2.331999 2.461112 8 H 3.871672 2.503455 1.016997 2.048515 3.341398 9 H 4.415534 3.750734 1.017340 2.033043 2.746936 10 H 2.643392 3.055349 2.165361 1.111969 2.163748 11 H 3.876754 4.459171 2.697959 2.178822 1.094953 12 H 2.581149 3.946432 3.413027 2.207013 1.095534 13 H 3.183992 3.571805 2.693079 2.174395 1.093788 6 7 8 9 10 6 C 0.000000 7 H 1.924752 0.000000 8 H 2.550149 4.147013 0.000000 9 H 3.314904 4.339703 1.646850 0.000000 10 H 2.100006 2.333386 2.546646 2.397498 0.000000 11 H 3.482054 3.366641 3.676347 2.580499 2.530131 12 H 2.805372 1.911165 4.209120 3.729099 2.487759 13 H 2.786675 3.029611 3.573559 3.143313 3.072802 11 12 13 11 H 0.000000 12 H 1.771270 0.000000 13 H 1.773132 1.779552 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.572951 0.936910 0.176253 2 8 0 -1.325365 -1.215165 -0.349791 3 7 0 1.421287 -1.140976 0.014172 4 6 0 0.649594 0.034813 0.372871 5 6 0 1.213456 1.267538 -0.371339 6 6 0 -0.822337 -0.188636 0.022765 7 1 0 -1.026478 1.643388 0.576554 8 1 0 0.956943 -1.989993 0.326962 9 1 0 2.335296 -1.098445 0.458874 10 1 0 0.639014 0.268465 1.459964 11 1 0 2.263626 1.419519 -0.101213 12 1 0 0.666274 2.184519 -0.126523 13 1 0 1.158572 1.103133 -1.451307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9419660 3.3289912 2.1717623 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.2908184081 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.725052962 A.U. after 16 cycles Convg = 0.2966D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017916235 RMS 0.003857589 Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.68D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00299 0.00631 0.03704 0.04061 Eigenvalues --- 0.04827 0.05136 0.05224 0.05544 0.05668 Eigenvalues --- 0.06778 0.15169 0.15995 0.16049 0.16130 Eigenvalues --- 0.16208 0.17069 0.17279 0.18372 0.23745 Eigenvalues --- 0.28200 0.29744 0.34257 0.34509 0.34569 Eigenvalues --- 0.34620 0.34908 0.37348 0.43944 0.44191 Eigenvalues --- 0.56089 0.94929 0.998531000.000001000.00000 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: 0.58419 0.41581 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.10828630 RMS(Int)= 0.00810718 Iteration 2 RMS(Cart)= 0.00952132 RMS(Int)= 0.00034236 Iteration 3 RMS(Cart)= 0.00006500 RMS(Int)= 0.00033533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57297 0.00318 0.00873 -0.05836 -0.04963 2.52334 R2 1.84960 -0.00847 -0.00566 0.02347 0.01781 1.86741 R3 2.27207 0.00105 -0.00095 0.00769 0.00674 2.27881 R4 2.74281 0.00060 -0.00115 0.02346 0.02231 2.76512 R5 1.92185 0.00015 -0.00038 0.00477 0.00440 1.92624 R6 1.92249 -0.00007 -0.00067 0.00533 0.00466 1.92716 R7 2.92230 -0.00136 -0.00159 -0.00688 -0.00847 2.91383 R8 2.89016 0.00559 0.00194 0.01237 0.01431 2.90446 R9 2.10132 -0.00028 -0.00115 0.00370 0.00255 2.10387 R10 2.06916 -0.00004 0.00048 -0.00157 -0.00109 2.06807 R11 2.07026 -0.00016 -0.00018 0.00093 0.00075 2.07101 R12 2.06696 -0.00021 -0.00019 -0.00048 -0.00067 2.06629 A1 1.91239 0.00261 -0.00059 0.01269 0.01210 1.92449 A2 1.93641 -0.00221 0.00450 -0.03147 -0.02720 1.90920 A3 1.91323 0.00215 0.00187 -0.01118 -0.00955 1.90368 A4 1.88669 0.00024 -0.00062 -0.00974 -0.01086 1.87583 A5 1.91024 -0.00229 0.00239 -0.02401 -0.02094 1.88931 A6 1.91428 -0.00445 0.00137 -0.03533 -0.03363 1.88065 A7 2.00081 0.00060 -0.00222 -0.01141 -0.01378 1.98703 A8 1.93609 0.00702 -0.01193 0.07431 0.06197 1.99806 A9 1.88226 -0.00046 -0.00166 0.01856 0.01616 1.89842 A10 1.81866 0.00017 0.01156 -0.01622 -0.00610 1.81257 A11 1.91945 -0.00079 0.00094 -0.00620 -0.00526 1.91419 A12 1.95796 0.00378 -0.00424 0.02999 0.02574 1.98370 A13 1.91458 -0.00030 -0.00080 -0.00398 -0.00483 1.90975 A14 1.88360 -0.00204 0.00067 -0.01222 -0.01153 1.87208 A15 1.88870 0.00018 0.00223 -0.00522 -0.00303 1.88567 A16 1.89800 -0.00096 0.00141 -0.00356 -0.00219 1.89581 A17 2.10606 -0.00520 -0.00094 -0.00400 -0.00531 2.10076 A18 1.96491 0.01792 0.00365 0.04363 0.04693 2.01184 A19 2.21221 -0.01272 -0.00275 -0.03971 -0.04278 2.16943 D1 3.03363 -0.00039 0.01315 -0.01375 -0.00110 3.03253 D2 -0.10648 0.00169 0.00644 0.03994 0.04689 -0.05959 D3 -2.92979 -0.00144 -0.05229 0.21051 0.15828 -2.77151 D4 -0.80200 0.00295 -0.06466 0.26464 0.20017 -0.60183 D5 1.23634 0.00046 -0.05039 0.21232 0.16211 1.39844 D6 1.27094 -0.00174 -0.05558 0.24936 0.19357 1.46451 D7 -2.88445 0.00266 -0.06795 0.30349 0.23545 -2.64900 D8 -0.84612 0.00017 -0.05368 0.25118 0.19739 -0.64873 D9 -1.03783 -0.00028 -0.00455 0.11508 0.11048 -0.92735 D10 -3.13433 0.00035 -0.00327 0.11506 0.11178 -3.02255 D11 1.03749 -0.00073 -0.00173 0.10245 0.10069 1.13818 D12 3.13072 0.00227 -0.00022 0.12722 0.12735 -3.02511 D13 1.03422 0.00290 0.00106 0.12720 0.12865 1.16287 D14 -1.07715 0.00182 0.00260 0.11460 0.11756 -0.95958 D15 1.14942 -0.00131 -0.00686 0.09770 0.09049 1.23991 D16 -0.94708 -0.00068 -0.00558 0.09768 0.09179 -0.85530 D17 -3.05845 -0.00176 -0.00404 0.08508 0.08070 -2.97775 D18 -3.00515 -0.00197 -0.15257 0.19441 0.04234 -2.96281 D19 0.13804 0.00025 -0.15975 0.25201 0.09243 0.23046 D20 -0.89289 -0.00323 -0.15631 0.18911 0.03265 -0.86023 D21 2.25030 -0.00101 -0.16349 0.24670 0.08274 2.33303 D22 1.12821 -0.00041 -0.15771 0.23654 0.07896 1.20717 D23 -2.01180 0.00181 -0.16489 0.29413 0.12905 -1.88275 Item Value Threshold Converged? Maximum Force 0.017916 0.002500 NO RMS Force 0.003858 0.001667 NO Maximum Displacement 0.318015 0.010000 NO RMS Displacement 0.111825 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.205706 0.000000 3 N 3.637388 2.705768 0.000000 4 C 2.428481 2.430090 1.463240 0.000000 5 C 2.959236 3.611942 2.435510 1.541935 0.000000 6 C 1.335295 1.205895 2.423814 1.536977 2.589203 7 H 0.988191 3.015070 3.786996 2.380104 2.543513 8 H 3.753392 2.262761 1.019324 2.042159 3.303519 9 H 4.406457 3.612686 1.019809 2.038701 2.822993 10 H 2.707727 2.997908 2.167457 1.113320 2.172983 11 H 4.002351 4.459988 2.623931 2.170598 1.094378 12 H 2.824498 4.112198 3.414990 2.221443 1.095932 13 H 3.174531 3.635775 2.716635 2.166648 1.093436 6 7 8 9 10 6 C 0.000000 7 H 1.916665 0.000000 8 H 2.429215 4.119374 0.000000 9 H 3.269350 4.406451 1.644207 0.000000 10 H 2.102653 2.465289 2.587671 2.334310 0.000000 11 H 3.517187 3.527633 3.618719 2.629979 2.571766 12 H 2.950815 2.101502 4.201148 3.764614 2.491170 13 H 2.797913 2.967740 3.517296 3.303958 3.073120 11 12 13 11 H 0.000000 12 H 1.763672 0.000000 13 H 1.770436 1.778192 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.558090 1.003303 0.117701 2 8 0 -1.370472 -1.157047 -0.285813 3 7 0 1.322398 -1.213037 -0.027946 4 6 0 0.649467 0.023499 0.371071 5 6 0 1.362013 1.204869 -0.317556 6 6 0 -0.839145 -0.117260 0.015380 7 1 0 -0.997900 1.738697 0.466851 8 1 0 0.691198 -2.001459 0.109885 9 1 0 2.132607 -1.360553 0.573561 10 1 0 0.645385 0.199189 1.470433 11 1 0 2.434858 1.162123 -0.105803 12 1 0 1.004301 2.186868 0.012271 13 1 0 1.227248 1.129695 -1.400048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9952056 3.3102148 2.1445095 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.2196407319 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.726038801 A.U. after 13 cycles Convg = 0.4707D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018537245 RMS 0.003631643 Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.97D-01 RLast= 6.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00168 0.00299 0.00640 0.03730 0.04420 Eigenvalues --- 0.04844 0.05008 0.05169 0.05593 0.05778 Eigenvalues --- 0.07111 0.15390 0.15822 0.16016 0.16115 Eigenvalues --- 0.16236 0.17330 0.18045 0.20273 0.23991 Eigenvalues --- 0.28514 0.30805 0.33336 0.34347 0.34571 Eigenvalues --- 0.34622 0.35242 0.36463 0.43952 0.44118 Eigenvalues --- 0.56415 0.88878 0.995941000.000001000.00000 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: 0.924 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.70503 0.29497 Cosine: 0.924 > 0.500 Length: 1.082 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04647799 RMS(Int)= 0.00123582 Iteration 2 RMS(Cart)= 0.00132605 RMS(Int)= 0.00007938 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00007938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52334 0.01854 0.01464 0.01654 0.03118 2.55452 R2 1.86741 -0.01506 -0.00525 -0.01175 -0.01700 1.85041 R3 2.27881 0.00202 -0.00199 0.00036 -0.00163 2.27718 R4 2.76512 -0.00136 -0.00658 -0.00050 -0.00708 2.75804 R5 1.92624 -0.00073 -0.00130 -0.00064 -0.00193 1.92431 R6 1.92716 -0.00167 -0.00138 -0.00264 -0.00402 1.92314 R7 2.91383 -0.00231 0.00250 -0.00664 -0.00414 2.90969 R8 2.90446 0.00022 -0.00422 0.00724 0.00302 2.90748 R9 2.10387 -0.00198 -0.00075 -0.00409 -0.00485 2.09902 R10 2.06807 -0.00027 0.00032 -0.00028 0.00004 2.06812 R11 2.07101 0.00170 -0.00022 0.00354 0.00332 2.07433 R12 2.06629 0.00028 0.00020 0.00021 0.00041 2.06670 A1 1.92449 0.00080 -0.00357 0.00011 -0.00345 1.92103 A2 1.90920 -0.00164 0.00802 -0.00545 0.00253 1.91174 A3 1.90368 0.00291 0.00282 0.01789 0.02067 1.92435 A4 1.87583 0.00032 0.00320 0.00757 0.01070 1.88653 A5 1.88931 0.00311 0.00618 0.00831 0.01441 1.90372 A6 1.88065 0.00159 0.00992 0.00142 0.01135 1.89200 A7 1.98703 -0.00175 0.00406 -0.00895 -0.00488 1.98215 A8 1.99806 -0.00478 -0.01828 -0.01000 -0.02821 1.96985 A9 1.89842 -0.00030 -0.00477 -0.00401 -0.00857 1.88985 A10 1.81257 0.00179 0.00180 0.01246 0.01451 1.82707 A11 1.91419 -0.00114 0.00155 -0.00863 -0.00710 1.90708 A12 1.98370 -0.00101 -0.00759 0.00137 -0.00625 1.97745 A13 1.90975 0.00166 0.00143 0.00739 0.00884 1.91859 A14 1.87208 0.00049 0.00340 -0.00678 -0.00346 1.86862 A15 1.88567 -0.00022 0.00089 0.00017 0.00109 1.88676 A16 1.89581 0.00023 0.00065 0.00627 0.00694 1.90274 A17 2.10076 0.00016 0.00156 -0.00257 -0.00110 2.09966 A18 2.01184 0.00399 -0.01384 0.02464 0.01070 2.02254 A19 2.16943 -0.00413 0.01262 -0.02105 -0.00853 2.16089 D1 3.03253 0.00211 0.00032 0.04736 0.04789 3.08042 D2 -0.05959 0.00156 -0.01383 0.02611 0.01207 -0.04752 D3 -2.77151 0.00190 -0.04669 0.01201 -0.03467 -2.80617 D4 -0.60183 -0.00103 -0.05904 0.00580 -0.05318 -0.65501 D5 1.39844 0.00120 -0.04782 0.01700 -0.03084 1.36761 D6 1.46451 0.00077 -0.05710 -0.00427 -0.06139 1.40311 D7 -2.64900 -0.00216 -0.06945 -0.01048 -0.07991 -2.72891 D8 -0.64873 0.00007 -0.05822 0.00072 -0.05756 -0.70629 D9 -0.92735 0.00006 -0.03259 -0.01600 -0.04857 -0.97592 D10 -3.02255 0.00092 -0.03297 -0.00210 -0.03510 -3.05765 D11 1.13818 0.00010 -0.02970 -0.01652 -0.04623 1.09195 D12 -3.02511 -0.00112 -0.03757 -0.01732 -0.05487 -3.07998 D13 1.16287 -0.00026 -0.03795 -0.00341 -0.04140 1.12147 D14 -0.95958 -0.00107 -0.03468 -0.01783 -0.05253 -1.01211 D15 1.23991 -0.00031 -0.02669 -0.02426 -0.05090 1.18901 D16 -0.85530 0.00056 -0.02707 -0.01035 -0.03743 -0.89272 D17 -2.97775 -0.00026 -0.02380 -0.02477 -0.04855 -3.02630 D18 -2.96281 -0.00010 -0.01249 -0.04268 -0.05525 -3.01806 D19 0.23046 -0.00083 -0.02726 -0.06553 -0.09274 0.13772 D20 -0.86023 0.00194 -0.00963 -0.03749 -0.04708 -0.90731 D21 2.33303 0.00121 -0.02440 -0.06034 -0.08457 2.24846 D22 1.20717 0.00021 -0.02329 -0.03953 -0.06298 1.14418 D23 -1.88275 -0.00051 -0.03807 -0.06239 -0.10048 -1.98323 Item Value Threshold Converged? Maximum Force 0.018537 0.002500 NO RMS Force 0.003632 0.001667 NO Maximum Displacement 0.134238 0.010000 NO RMS Displacement 0.046503 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.218839 0.000000 3 N 3.666748 2.702161 0.000000 4 C 2.451617 2.425416 1.459492 0.000000 5 C 2.966969 3.560613 2.443305 1.539742 0.000000 6 C 1.351796 1.205034 2.432119 1.538574 2.564946 7 H 0.979195 3.018150 3.813353 2.405309 2.575477 8 H 3.793963 2.310561 1.018300 2.039840 3.313707 9 H 4.446476 3.647340 1.017683 2.048003 2.815101 10 H 2.713195 3.036913 2.158776 1.110756 2.162753 11 H 3.997339 4.429572 2.650827 2.163475 1.094401 12 H 2.784026 4.039194 3.420139 2.216478 1.097690 13 H 3.234881 3.574911 2.713362 2.171342 1.093650 6 7 8 9 10 6 C 0.000000 7 H 1.922117 0.000000 8 H 2.460622 4.143630 0.000000 9 H 3.297772 4.438825 1.648088 0.000000 10 H 2.113616 2.458206 2.568903 2.357654 0.000000 11 H 3.499173 3.529053 3.639731 2.626700 2.535157 12 H 2.897999 2.095294 4.201611 3.773091 2.487565 13 H 2.797003 3.057928 3.534663 3.262533 3.071738 11 12 13 11 H 0.000000 12 H 1.762855 0.000000 13 H 1.771330 1.784219 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.624852 0.928209 0.157946 2 8 0 -1.290396 -1.208082 -0.339695 3 7 0 1.388329 -1.156105 0.011593 4 6 0 0.654934 0.052705 0.373571 5 6 0 1.278840 1.257023 -0.355240 6 6 0 -0.828463 -0.155644 0.022379 7 1 0 -1.109112 1.682063 0.510849 8 1 0 0.817559 -1.974463 0.215175 9 1 0 2.245092 -1.224894 0.556482 10 1 0 0.659028 0.264941 1.463855 11 1 0 2.344669 1.313050 -0.113201 12 1 0 0.832268 2.217601 -0.067513 13 1 0 1.182304 1.128909 -1.437062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9721067 3.2884989 2.1525524 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.8618000579 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.726817382 A.U. after 12 cycles Convg = 0.5464D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007187739 RMS 0.001324542 Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00195 0.00307 0.00621 0.03395 0.04059 Eigenvalues --- 0.04934 0.05100 0.05272 0.05676 0.05927 Eigenvalues --- 0.07038 0.15411 0.15963 0.16056 0.16231 Eigenvalues --- 0.16394 0.17272 0.17744 0.20001 0.24888 Eigenvalues --- 0.28462 0.30929 0.33954 0.34360 0.34572 Eigenvalues --- 0.34685 0.35638 0.37953 0.43818 0.43962 Eigenvalues --- 0.54458 0.68643 0.986971000.000001000.00000 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: 1.45774 -0.20210 0.05085 -0.30649 Cosine: 0.925 > 0.710 Length: 1.370 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.11831484 RMS(Int)= 0.00746806 Iteration 2 RMS(Cart)= 0.00955332 RMS(Int)= 0.00012408 Iteration 3 RMS(Cart)= 0.00003248 RMS(Int)= 0.00012081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55452 0.00489 -0.00485 0.00807 0.00322 2.55775 R2 1.85041 -0.00719 0.00094 -0.00907 -0.00812 1.84229 R3 2.27718 0.00111 0.00168 0.00193 0.00360 2.28079 R4 2.75804 -0.00190 0.00331 -0.00531 -0.00200 2.75604 R5 1.92431 -0.00063 0.00052 -0.00158 -0.00106 1.92325 R6 1.92314 -0.00056 -0.00016 -0.00265 -0.00281 1.92033 R7 2.90969 -0.00052 -0.00289 -0.00089 -0.00379 2.90591 R8 2.90748 -0.00152 0.00361 0.00017 0.00379 2.91127 R9 2.09902 -0.00037 -0.00072 -0.00236 -0.00308 2.09594 R10 2.06812 0.00025 -0.00061 0.00069 0.00008 2.06820 R11 2.07433 0.00010 0.00184 0.00179 0.00363 2.07796 R12 2.06670 -0.00008 0.00015 -0.00034 -0.00019 2.06651 A1 1.92103 0.00042 0.00195 -0.00143 0.00052 1.92156 A2 1.91174 0.00022 -0.00911 -0.00019 -0.00933 1.90241 A3 1.92435 -0.00058 0.00564 -0.00065 0.00496 1.92931 A4 1.88653 0.00057 0.00258 0.01165 0.01416 1.90070 A5 1.90372 0.00099 -0.00052 0.00710 0.00677 1.91049 A6 1.89200 -0.00045 -0.00441 -0.01263 -0.01717 1.87483 A7 1.98215 -0.00001 -0.00412 0.00306 -0.00127 1.98088 A8 1.96985 -0.00079 0.01172 0.00655 0.01829 1.98814 A9 1.88985 -0.00044 0.00143 -0.00444 -0.00301 1.88684 A10 1.82707 0.00065 -0.00344 0.00035 -0.00348 1.82359 A11 1.90708 0.00035 -0.00529 0.00048 -0.00478 1.90230 A12 1.97745 -0.00056 0.00684 0.00313 0.00987 1.98732 A13 1.91859 0.00045 0.00340 0.00439 0.00766 1.92625 A14 1.86862 0.00001 -0.00503 -0.00752 -0.01249 1.85612 A15 1.88676 -0.00031 -0.00192 -0.00234 -0.00424 1.88252 A16 1.90274 0.00004 0.00157 0.00130 0.00265 1.90539 A17 2.09966 -0.00006 -0.00116 0.00147 0.00012 2.09977 A18 2.02254 -0.00006 0.01421 0.00526 0.01928 2.04183 A19 2.16089 0.00011 -0.01282 -0.00706 -0.02006 2.14084 D1 3.08042 0.00047 0.01195 0.02747 0.03921 3.11963 D2 -0.04752 0.00143 0.01276 0.05298 0.06595 0.01842 D3 -2.80617 0.00086 0.06314 0.10123 0.16443 -2.64175 D4 -0.65501 0.00022 0.07449 0.10573 0.18019 -0.47482 D5 1.36761 0.00072 0.06447 0.09978 0.16427 1.53188 D6 1.40311 0.00038 0.06235 0.08744 0.14981 1.55292 D7 -2.72891 -0.00026 0.07370 0.09194 0.16557 -2.56333 D8 -0.70629 0.00024 0.06368 0.08599 0.14966 -0.55663 D9 -0.97592 -0.00034 0.00936 0.01683 0.02625 -0.94968 D10 -3.05765 -0.00024 0.01491 0.02399 0.03904 -3.01861 D11 1.09195 -0.00024 0.00585 0.01688 0.02273 1.11468 D12 -3.07998 0.00006 0.00760 0.02363 0.03127 -3.04872 D13 1.12147 0.00016 0.01315 0.03079 0.04406 1.16553 D14 -1.01211 0.00016 0.00409 0.02367 0.02775 -0.98436 D15 1.18901 -0.00001 0.00489 0.02225 0.02703 1.21604 D16 -0.89272 0.00009 0.01044 0.02941 0.03982 -0.85290 D17 -3.02630 0.00009 0.00138 0.02230 0.02351 -3.00279 D18 -3.01806 -0.00025 0.09799 0.05631 0.15456 -2.86349 D19 0.13772 0.00076 0.09893 0.08274 0.18179 0.31951 D20 -0.90731 0.00018 0.10202 0.06072 0.16278 -0.74453 D21 2.24846 0.00119 0.10295 0.08715 0.19001 2.43847 D22 1.14418 -0.00035 0.10761 0.05898 0.16648 1.31067 D23 -1.98323 0.00065 0.10854 0.08542 0.19371 -1.78951 Item Value Threshold Converged? Maximum Force 0.007188 0.002500 NO RMS Force 0.001325 0.001667 YES Maximum Displacement 0.308764 0.010000 NO RMS Displacement 0.119247 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.222040 0.000000 3 N 3.651610 2.682029 0.000000 4 C 2.469387 2.415984 1.458433 0.000000 5 C 2.941933 3.621228 2.446666 1.537739 0.000000 6 C 1.353501 1.206941 2.417783 1.540577 2.580408 7 H 0.974896 3.018318 3.803249 2.431092 2.476238 8 H 3.723409 2.159979 1.017738 2.032066 3.282832 9 H 4.441163 3.541043 1.016196 2.049328 2.893953 10 H 2.803080 2.959178 2.155690 1.109125 2.157541 11 H 3.993755 4.460959 2.639969 2.158229 1.094442 12 H 2.816097 4.121440 3.426459 2.223066 1.099610 13 H 3.133939 3.695397 2.735045 2.175072 1.093551 6 7 8 9 10 6 C 0.000000 7 H 1.920727 0.000000 8 H 2.374351 4.112627 0.000000 9 H 3.254224 4.479155 1.654846 0.000000 10 H 2.111457 2.634769 2.620331 2.321951 0.000000 11 H 3.506991 3.489144 3.625623 2.723654 2.536922 12 H 2.945298 2.041799 4.184956 3.829945 2.478796 13 H 2.811064 2.822594 3.476265 3.374925 3.069914 11 12 13 11 H 0.000000 12 H 1.756254 0.000000 13 H 1.768555 1.787387 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.571013 1.011172 0.065134 2 8 0 -1.353287 -1.182682 -0.212467 3 7 0 1.325659 -1.207079 -0.086236 4 6 0 0.664976 0.009394 0.372806 5 6 0 1.343941 1.233000 -0.264718 6 6 0 -0.831774 -0.122152 0.032494 7 1 0 -1.007094 1.772444 0.295094 8 1 0 0.653381 -1.971156 -0.081702 9 1 0 2.099553 -1.445869 0.527540 10 1 0 0.688850 0.136841 1.474326 11 1 0 2.416737 1.196617 -0.051208 12 1 0 0.983159 2.195635 0.125555 13 1 0 1.217346 1.215662 -1.350778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9419815 3.3543517 2.1296519 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0345040446 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.727235422 A.U. after 13 cycles Convg = 0.4534D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003381325 RMS 0.001013015 Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 6.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00310 0.00631 0.02944 0.04206 Eigenvalues --- 0.05024 0.05066 0.05211 0.05666 0.05964 Eigenvalues --- 0.06984 0.15418 0.15803 0.16050 0.16172 Eigenvalues --- 0.16396 0.17513 0.17853 0.19016 0.24603 Eigenvalues --- 0.28327 0.30755 0.34157 0.34540 0.34579 Eigenvalues --- 0.34729 0.35692 0.37791 0.43905 0.43963 Eigenvalues --- 0.58189 0.63233 0.988991000.000001000.00000 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: 0.356 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81590 0.22994 -0.21074 0.11028 0.05462 Cosine: 0.833 > 0.670 Length: 1.238 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04322061 RMS(Int)= 0.00095155 Iteration 2 RMS(Cart)= 0.00113584 RMS(Int)= 0.00005673 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00005672 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55775 0.00051 0.01017 -0.00369 0.00648 2.56423 R2 1.84229 -0.00338 -0.00296 -0.00485 -0.00781 1.83447 R3 2.28079 0.00007 -0.00197 0.00121 -0.00076 2.28002 R4 2.75604 0.00016 -0.00379 0.00089 -0.00290 2.75314 R5 1.92325 0.00003 -0.00067 0.00012 -0.00054 1.92270 R6 1.92033 -0.00014 -0.00052 -0.00001 -0.00054 1.91980 R7 2.90591 0.00029 0.00170 0.00046 0.00215 2.90806 R8 2.91127 -0.00050 -0.00266 -0.00101 -0.00368 2.90759 R9 2.09594 -0.00030 -0.00023 -0.00029 -0.00052 2.09543 R10 2.06820 0.00002 0.00023 0.00032 0.00055 2.06875 R11 2.07796 -0.00011 -0.00066 -0.00054 -0.00121 2.07676 R12 2.06651 0.00019 0.00014 0.00016 0.00030 2.06681 A1 1.92156 -0.00022 -0.00233 0.00222 -0.00011 1.92145 A2 1.90241 -0.00027 0.00691 -0.00488 0.00199 1.90440 A3 1.92931 0.00079 0.00185 -0.00028 0.00154 1.93085 A4 1.90070 -0.00066 -0.00041 -0.00581 -0.00630 1.89440 A5 1.91049 0.00056 0.00318 0.00003 0.00316 1.91365 A6 1.87483 0.00227 0.00941 0.00628 0.01579 1.89062 A7 1.98088 -0.00105 0.00199 -0.00737 -0.00534 1.97554 A8 1.98814 -0.00254 -0.01645 0.00044 -0.01603 1.97212 A9 1.88684 0.00038 -0.00272 -0.00204 -0.00471 1.88213 A10 1.82359 0.00024 0.00383 0.00252 0.00650 1.83008 A11 1.90230 0.00038 0.00155 0.00330 0.00482 1.90713 A12 1.98732 -0.00164 -0.00690 -0.00478 -0.01166 1.97567 A13 1.92625 0.00048 -0.00031 0.00119 0.00092 1.92717 A14 1.85612 0.00067 0.00413 0.00106 0.00515 1.86127 A15 1.88252 -0.00031 0.00162 -0.00108 0.00054 1.88305 A16 1.90539 0.00046 0.00038 0.00045 0.00091 1.90630 A17 2.09977 -0.00106 0.00068 -0.00577 -0.00502 2.09475 A18 2.04183 -0.00219 -0.01032 0.00227 -0.00798 2.03385 A19 2.14084 0.00325 0.01000 0.00310 0.01316 2.15399 D1 3.11963 0.00084 -0.00311 0.01560 0.01262 3.13226 D2 0.01842 0.00069 -0.01847 0.02655 0.00793 0.02635 D3 -2.64175 0.00008 -0.06483 0.00221 -0.06262 -2.70437 D4 -0.47482 -0.00124 -0.07711 0.00679 -0.07022 -0.54504 D5 1.53188 -0.00010 -0.06501 0.00975 -0.05529 1.47659 D6 1.55292 0.00058 -0.06961 0.01259 -0.05707 1.49585 D7 -2.56333 -0.00074 -0.08190 0.01717 -0.06466 -2.62799 D8 -0.55663 0.00040 -0.06979 0.02014 -0.04973 -0.60637 D9 -0.94968 0.00070 -0.02587 0.01028 -0.01562 -0.96530 D10 -3.01861 0.00062 -0.02766 0.00968 -0.01804 -3.03666 D11 1.11468 0.00084 -0.02313 0.01167 -0.01148 1.10321 D12 -3.04872 -0.00092 -0.02930 0.00191 -0.02735 -3.07607 D13 1.16553 -0.00099 -0.03108 0.00131 -0.02977 1.13576 D14 -0.98436 -0.00077 -0.02656 0.00330 -0.02320 -1.00756 D15 1.21604 -0.00000 -0.02313 -0.00013 -0.02326 1.19278 D16 -0.85290 -0.00008 -0.02491 -0.00073 -0.02568 -0.87858 D17 -3.00279 0.00014 -0.02039 0.00126 -0.01911 -3.02190 D18 -2.86349 -0.00016 -0.05801 -0.00020 -0.05827 -2.92177 D19 0.31951 -0.00020 -0.07394 0.01125 -0.06266 0.25685 D20 -0.74453 0.00054 -0.05804 0.00459 -0.05344 -0.79798 D21 2.43847 0.00050 -0.07398 0.01604 -0.05783 2.38064 D22 1.31067 -0.00018 -0.06727 0.00395 -0.06341 1.24726 D23 -1.78951 -0.00022 -0.08321 0.01540 -0.06780 -1.85731 Item Value Threshold Converged? Maximum Force 0.003381 0.002500 NO RMS Force 0.001013 0.001667 YES Maximum Displacement 0.126017 0.010000 NO RMS Displacement 0.043068 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221529 0.000000 3 N 3.665849 2.704485 0.000000 4 C 2.464511 2.422345 1.456900 0.000000 5 C 2.935834 3.598737 2.449099 1.538878 0.000000 6 C 1.356930 1.206537 2.428887 1.538631 2.566200 7 H 0.970761 3.014945 3.809759 2.422878 2.484005 8 H 3.764582 2.229039 1.017451 2.031877 3.297462 9 H 4.450137 3.599313 1.015912 2.048799 2.870035 10 H 2.774080 2.993339 2.150445 1.108852 2.154792 11 H 3.980376 4.457494 2.654862 2.162996 1.094734 12 H 2.766532 4.074989 3.423290 2.215444 1.098972 13 H 3.164941 3.657717 2.733975 2.176864 1.093711 6 7 8 9 10 6 C 0.000000 7 H 1.920577 0.000000 8 H 2.413785 4.136483 0.000000 9 H 3.277175 4.467202 1.650651 0.000000 10 H 2.114665 2.584796 2.595570 2.327956 0.000000 11 H 3.500169 3.475465 3.641994 2.699989 2.528596 12 H 2.905142 2.007856 4.186823 3.811666 2.473100 13 H 2.804351 2.882911 3.506698 3.340009 3.069415 11 12 13 11 H 0.000000 12 H 1.759356 0.000000 13 H 1.769266 1.787574 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.596345 0.970720 0.104620 2 8 0 -1.326974 -1.204326 -0.258432 3 7 0 1.369505 -1.178142 -0.052137 4 6 0 0.663733 0.024451 0.370017 5 6 0 1.297619 1.257560 -0.297646 6 6 0 -0.826936 -0.144376 0.028273 7 1 0 -1.051802 1.735286 0.352184 8 1 0 0.744241 -1.976796 0.027882 9 1 0 2.180610 -1.342575 0.537055 10 1 0 0.687740 0.182334 1.467308 11 1 0 2.368041 1.281719 -0.069487 12 1 0 0.877824 2.207765 0.060994 13 1 0 1.186863 1.202304 -1.384331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9461358 3.3329258 2.1338901 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9131036685 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.727341420 A.U. after 12 cycles Convg = 0.6283D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001181060 RMS 0.000348819 Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.02D-01 RLast= 2.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00220 0.00318 0.00634 0.02512 0.04232 Eigenvalues --- 0.05011 0.05231 0.05275 0.05643 0.05876 Eigenvalues --- 0.07055 0.15420 0.15883 0.16073 0.16099 Eigenvalues --- 0.16350 0.17522 0.18060 0.20873 0.25005 Eigenvalues --- 0.29190 0.30858 0.34185 0.34559 0.34596 Eigenvalues --- 0.34736 0.35220 0.36440 0.43945 0.44216 Eigenvalues --- 0.57155 0.68257 0.993241000.000001000.00000 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: 1.07771 0.22802 -0.36919 0.05807 0.01591 DIIS coeff's: 0.04565 -0.05616 Cosine: 0.944 > 0.500 Length: 1.570 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.05446235 RMS(Int)= 0.00151485 Iteration 2 RMS(Cart)= 0.00199934 RMS(Int)= 0.00003324 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56423 -0.00067 -0.00150 -0.00078 -0.00228 2.56194 R2 1.83447 0.00033 -0.00085 -0.00040 -0.00125 1.83323 R3 2.28002 -0.00052 0.00121 -0.00049 0.00072 2.28075 R4 2.75314 0.00005 -0.00030 0.00180 0.00150 2.75464 R5 1.92270 0.00033 -0.00020 0.00112 0.00092 1.92362 R6 1.91980 0.00027 -0.00060 0.00062 0.00002 1.91982 R7 2.90806 0.00042 -0.00016 0.00120 0.00104 2.90910 R8 2.90759 -0.00118 0.00024 -0.00181 -0.00157 2.90602 R9 2.09543 0.00014 -0.00051 -0.00004 -0.00055 2.09487 R10 2.06875 -0.00009 -0.00001 -0.00057 -0.00059 2.06816 R11 2.07676 -0.00008 0.00084 -0.00001 0.00083 2.07758 R12 2.06681 -0.00001 -0.00002 0.00027 0.00025 2.06706 A1 1.92145 0.00017 -0.00017 0.00161 0.00144 1.92289 A2 1.90440 0.00027 -0.00321 -0.00190 -0.00512 1.89928 A3 1.93085 -0.00041 -0.00025 0.00143 0.00118 1.93203 A4 1.89440 0.00005 0.00315 -0.00359 -0.00044 1.89396 A5 1.91365 0.00002 0.00158 0.00123 0.00277 1.91641 A6 1.89062 -0.00078 -0.00448 0.00005 -0.00455 1.88608 A7 1.97554 0.00041 0.00023 -0.00025 -0.00007 1.97547 A8 1.97212 0.00071 0.00745 0.00119 0.00867 1.98078 A9 1.88213 -0.00014 -0.00072 0.00079 0.00016 1.88229 A10 1.83008 -0.00019 -0.00396 -0.00317 -0.00712 1.82297 A11 1.90713 0.00006 -0.00066 -0.00079 -0.00144 1.90569 A12 1.97567 0.00007 0.00296 -0.00100 0.00195 1.97761 A13 1.92717 -0.00000 0.00191 0.00121 0.00310 1.93028 A14 1.86127 -0.00005 -0.00315 0.00041 -0.00274 1.85854 A15 1.88305 -0.00003 -0.00160 -0.00049 -0.00210 1.88096 A16 1.90630 -0.00005 0.00017 0.00064 0.00079 1.90709 A17 2.09475 0.00060 0.00037 0.00030 0.00062 2.09537 A18 2.03385 -0.00069 0.00242 -0.00024 0.00213 2.03598 A19 2.15399 0.00008 -0.00303 -0.00011 -0.00319 2.15080 D1 3.13226 0.00033 0.00754 0.01523 0.02276 -3.12817 D2 0.02635 0.00061 0.01782 0.01658 0.03441 0.06076 D3 -2.70437 0.00001 0.05385 -0.00145 0.05243 -2.65194 D4 -0.54504 0.00039 0.06114 0.00085 0.06197 -0.48307 D5 1.47659 -0.00010 0.05348 -0.00316 0.05032 1.52691 D6 1.49585 0.00003 0.05216 0.00328 0.05546 1.55132 D7 -2.62799 0.00041 0.05944 0.00558 0.06499 -2.56300 D8 -0.60637 -0.00008 0.05179 0.00157 0.05334 -0.55302 D9 -0.96530 -0.00027 0.01060 0.01205 0.02268 -0.94262 D10 -3.03666 -0.00029 0.01313 0.01270 0.02587 -3.01078 D11 1.10321 -0.00028 0.00937 0.01168 0.02108 1.12429 D12 -3.07607 0.00024 0.01039 0.01031 0.02066 -3.05540 D13 1.13576 0.00022 0.01292 0.01096 0.02386 1.15962 D14 -1.00756 0.00023 0.00916 0.00994 0.01907 -0.98849 D15 1.19278 0.00017 0.01141 0.01302 0.02442 1.21720 D16 -0.87858 0.00014 0.01394 0.01367 0.02762 -0.85096 D17 -3.02190 0.00016 0.01018 0.01266 0.02283 -2.99907 D18 -2.92177 -0.00001 0.07095 0.00264 0.07361 -2.84816 D19 0.25685 0.00026 0.08152 0.00403 0.08557 0.34242 D20 -0.79798 -0.00008 0.07450 0.00501 0.07956 -0.71842 D21 2.38064 0.00020 0.08508 0.00640 0.09152 2.47216 D22 1.24726 0.00001 0.07525 0.00463 0.07982 1.32708 D23 -1.85731 0.00028 0.08583 0.00603 0.09179 -1.76553 Item Value Threshold Converged? Maximum Force 0.001181 0.002500 YES RMS Force 0.000349 0.001667 YES Maximum Displacement 0.166054 0.010000 NO RMS Displacement 0.054620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221181 0.000000 3 N 3.654163 2.707965 0.000000 4 C 2.464399 2.419869 1.457694 0.000000 5 C 2.915630 3.627664 2.452580 1.539430 0.000000 6 C 1.355723 1.206919 2.424848 1.537800 2.573305 7 H 0.970102 3.014734 3.794258 2.425833 2.427845 8 H 3.735456 2.192291 1.017937 2.029400 3.288526 9 H 4.442980 3.563226 1.015923 2.050308 2.900848 10 H 2.803841 2.953077 2.150864 1.108559 2.155181 11 H 3.970376 4.473346 2.647537 2.162191 1.094423 12 H 2.776166 4.109594 3.426189 2.217639 1.099410 13 H 3.103966 3.713078 2.750206 2.179698 1.093844 6 7 8 9 10 6 C 0.000000 7 H 1.919949 0.000000 8 H 2.385736 4.114487 0.000000 9 H 3.260023 4.475117 1.650791 0.000000 10 H 2.108180 2.656244 2.611573 2.317406 0.000000 11 H 3.503259 3.447257 3.632742 2.734392 2.537538 12 H 2.926594 1.985126 4.182357 3.829866 2.466517 13 H 2.808293 2.752637 3.494092 3.390338 3.070265 11 12 13 11 H 0.000000 12 H 1.757662 0.000000 13 H 1.767769 1.788543 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.559703 1.013747 0.062248 2 8 0 -1.367406 -1.183512 -0.199900 3 7 0 1.338585 -1.205901 -0.098990 4 6 0 0.665553 -0.000162 0.368014 5 6 0 1.329806 1.241798 -0.253393 6 6 0 -0.829665 -0.128238 0.032232 7 1 0 -0.985435 1.773137 0.248371 8 1 0 0.673594 -1.976577 -0.092620 9 1 0 2.114148 -1.443924 0.512522 10 1 0 0.692586 0.115704 1.470170 11 1 0 2.403996 1.217212 -0.045369 12 1 0 0.953654 2.188771 0.159468 13 1 0 1.200067 1.244722 -1.339511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9315275 3.3612778 2.1261516 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0145865416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.727376833 A.U. after 12 cycles Convg = 0.5678D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000758304 RMS 0.000188051 Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00333 0.00633 0.02184 0.04197 Eigenvalues --- 0.04963 0.05180 0.05219 0.05650 0.05886 Eigenvalues --- 0.07112 0.15412 0.15748 0.15993 0.16090 Eigenvalues --- 0.16363 0.17475 0.18004 0.20986 0.26542 Eigenvalues --- 0.29355 0.30583 0.33426 0.34284 0.34555 Eigenvalues --- 0.34689 0.34793 0.36075 0.43950 0.44003 Eigenvalues --- 0.55769 0.69916 0.987781000.000001000.00000 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: 0.75816 -0.19625 -0.12800 0.17342 0.02985 DIIS coeff's: 0.04093 -0.18882 -0.01035 0.50643 -0.95222 DIIS coeff's: 0.69837 0.26849 Cosine: 0.767 > 0.500 Length: 15.708 GDIIS step was calculated using 12 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.12273635 RMS(Int)= 0.05924300 Iteration 2 RMS(Cart)= 0.09465184 RMS(Int)= 0.00427086 Iteration 3 RMS(Cart)= 0.00594931 RMS(Int)= 0.00015424 Iteration 4 RMS(Cart)= 0.00001428 RMS(Int)= 0.00015364 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56194 -0.00053 0.00422 -0.00036 0.00386 2.56580 R2 1.83323 0.00076 0.00099 -0.00013 0.00087 1.83410 R3 2.28075 -0.00033 -0.00303 0.00027 -0.00276 2.27799 R4 2.75464 0.00023 0.00148 0.00049 0.00196 2.75660 R5 1.92362 0.00020 0.00038 0.00004 0.00042 1.92404 R6 1.91982 0.00013 0.00158 -0.00023 0.00136 1.92117 R7 2.90910 -0.00005 -0.00301 -0.00023 -0.00323 2.90587 R8 2.90602 0.00009 0.00359 -0.00066 0.00293 2.90895 R9 2.09487 -0.00001 0.00069 -0.00018 0.00051 2.09538 R10 2.06816 -0.00004 0.00092 0.00003 0.00095 2.06911 R11 2.07758 -0.00002 -0.00249 0.00023 -0.00226 2.07533 R12 2.06706 0.00007 -0.00055 0.00003 -0.00052 2.06655 A1 1.92289 -0.00003 0.00003 -0.00120 -0.00117 1.92172 A2 1.89928 0.00004 0.01227 -0.00034 0.01194 1.91122 A3 1.93203 -0.00005 -0.00498 -0.00150 -0.00647 1.92556 A4 1.89396 -0.00025 -0.00815 -0.00088 -0.00901 1.88495 A5 1.91641 -0.00002 -0.00422 0.00068 -0.00333 1.91308 A6 1.88608 -0.00012 0.00325 -0.00082 0.00296 1.88903 A7 1.97547 -0.00003 0.00015 -0.00013 0.00027 1.97573 A8 1.98078 0.00021 -0.02332 0.00045 -0.02290 1.95788 A9 1.88229 -0.00002 0.00263 -0.00057 0.00167 1.88396 A10 1.82297 -0.00001 0.02116 0.00037 0.02153 1.84450 A11 1.90569 0.00003 0.00539 -0.00031 0.00504 1.91073 A12 1.97761 -0.00022 -0.01003 -0.00038 -0.01030 1.96731 A13 1.93028 -0.00001 -0.00799 0.00035 -0.00752 1.92275 A14 1.85854 0.00007 0.00816 -0.00052 0.00759 1.86613 A15 1.88096 -0.00001 0.00588 0.00011 0.00596 1.88692 A16 1.90709 0.00017 -0.00046 0.00072 0.00050 1.90759 A17 2.09537 0.00007 0.00079 0.00024 0.00124 2.09661 A18 2.03598 0.00015 -0.00371 0.00034 -0.00317 2.03281 A19 2.15080 -0.00021 0.00308 -0.00065 0.00263 2.15344 D1 -3.12817 0.00033 -0.00276 0.00282 0.00007 -3.12810 D2 0.06076 0.00021 -0.02477 0.00414 -0.02064 0.04012 D3 -2.65194 -0.00035 -0.14821 -0.00500 -0.15330 -2.80524 D4 -0.48307 -0.00018 -0.17725 -0.00454 -0.18176 -0.66483 D5 1.52691 -0.00029 -0.14863 -0.00467 -0.15325 1.37366 D6 1.55132 -0.00004 -0.14285 -0.00281 -0.14574 1.40558 D7 -2.56300 0.00013 -0.17189 -0.00235 -0.17420 -2.73720 D8 -0.55302 0.00003 -0.14327 -0.00248 -0.14569 -0.69871 D9 -0.94262 0.00001 -0.02726 0.00013 -0.02727 -0.96989 D10 -3.01078 0.00005 -0.03472 0.00123 -0.03371 -3.04450 D11 1.12429 0.00000 -0.02162 0.00029 -0.02140 1.10289 D12 -3.05540 0.00004 -0.01392 0.00039 -0.01345 -3.06885 D13 1.15962 0.00007 -0.02138 0.00149 -0.01989 1.13973 D14 -0.98849 0.00003 -0.00828 0.00055 -0.00758 -0.99607 D15 1.21720 -0.00006 -0.02805 0.00003 -0.02795 1.18925 D16 -0.85096 -0.00002 -0.03552 0.00113 -0.03439 -0.88536 D17 -2.99907 -0.00006 -0.02241 0.00019 -0.02208 -3.02116 D18 -2.84816 -0.00009 -0.35389 0.00100 -0.35302 3.08201 D19 0.34242 -0.00022 -0.37664 0.00234 -0.37442 -0.03200 D20 -0.71842 -0.00006 -0.37123 0.00157 -0.36989 -1.08831 D21 2.47216 -0.00019 -0.39398 0.00291 -0.39129 2.08087 D22 1.32708 0.00001 -0.36829 0.00135 -0.36660 0.96048 D23 -1.76553 -0.00012 -0.39104 0.00269 -0.38800 -2.15353 Item Value Threshold Converged? Maximum Force 0.000758 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.617679 0.010000 NO RMS Displacement 0.207709 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.222533 0.000000 3 N 3.677485 2.686181 0.000000 4 C 2.465041 2.421728 1.458732 0.000000 5 C 3.053640 3.490857 2.449133 1.537719 0.000000 6 C 1.357763 1.205458 2.429546 1.539351 2.553681 7 H 0.970562 3.015251 3.829703 2.423335 2.706257 8 H 3.768650 2.337769 1.018160 2.038708 3.316951 9 H 4.441428 3.651619 1.016640 2.047377 2.823544 10 H 2.665363 3.097947 2.152174 1.108830 2.155146 11 H 4.067575 4.374141 2.659586 2.164763 1.094925 12 H 2.869805 3.979350 3.419785 2.207956 1.098216 13 H 3.361258 3.453744 2.729529 2.172531 1.093570 6 7 8 9 10 6 C 0.000000 7 H 1.921336 0.000000 8 H 2.459659 4.116132 0.000000 9 H 3.296899 4.437834 1.646186 0.000000 10 H 2.126459 2.387998 2.564006 2.348702 0.000000 11 H 3.493182 3.635552 3.647502 2.641062 2.530759 12 H 2.884089 2.242589 4.196942 3.773137 2.468200 13 H 2.779180 3.231155 3.548005 3.281587 3.067184 11 12 13 11 H 0.000000 12 H 1.762076 0.000000 13 H 1.771789 1.787661 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.689858 0.849225 -0.251623 2 8 0 1.215653 -1.203238 0.457021 3 7 0 -1.409071 -1.125664 -0.108993 4 6 0 -0.653567 0.094089 -0.372271 5 6 0 -1.258729 1.259017 0.428542 6 6 0 0.818690 -0.162069 -0.002887 7 1 0 1.215842 1.618230 -0.606490 8 1 0 -0.847053 -1.935400 -0.364164 9 1 0 -2.257609 -1.143227 -0.668664 10 1 0 -0.648183 0.382055 -1.443041 11 1 0 -2.322322 1.354645 0.186704 12 1 0 -0.789577 2.223870 0.193949 13 1 0 -1.170049 1.065358 1.501168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9860471 3.2044272 2.1815533 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.5845530288 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.726248827 A.U. after 15 cycles Convg = 0.9840D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005250071 RMS 0.001240184 Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.29D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00188 0.00291 0.00581 0.02089 0.04123 Eigenvalues --- 0.05109 0.05191 0.05310 0.05661 0.05827 Eigenvalues --- 0.07014 0.15410 0.15767 0.16008 0.16242 Eigenvalues --- 0.16389 0.17463 0.18447 0.21181 0.26769 Eigenvalues --- 0.29296 0.30108 0.33540 0.34327 0.34571 Eigenvalues --- 0.34671 0.34719 0.36406 0.43963 0.44056 Eigenvalues --- 0.55374 0.71693 0.989541000.000001000.00000 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: 0.23137 0.72827 -0.24703 -0.03154 0.06204 DIIS coeff's: 0.03098 0.13480 -0.24566 0.05950 0.01935 DIIS coeff's: 0.40059 -0.20817 0.06551 Cosine: 0.109 > 0.000 Length: 0.528 GDIIS step was calculated using 13 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00838997 RMS(Int)= 0.00013518 Iteration 2 RMS(Cart)= 0.00004989 RMS(Int)= 0.00012988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56580 0.00033 -0.00047 0.00009 -0.00038 2.56542 R2 1.83410 0.00141 0.00068 -0.00001 0.00067 1.83477 R3 2.27799 -0.00069 -0.00038 0.00022 -0.00016 2.27783 R4 2.75660 -0.00096 -0.00050 0.00036 -0.00014 2.75646 R5 1.92404 -0.00089 0.00007 -0.00032 -0.00025 1.92379 R6 1.92117 0.00041 0.00035 -0.00005 0.00030 1.92147 R7 2.90587 0.00047 0.00042 0.00026 0.00069 2.90655 R8 2.90895 -0.00263 0.00017 -0.00037 -0.00021 2.90875 R9 2.09538 0.00039 0.00033 -0.00006 0.00027 2.09566 R10 2.06911 0.00010 -0.00009 0.00001 -0.00009 2.06902 R11 2.07533 -0.00033 -0.00026 0.00005 -0.00021 2.07511 R12 2.06655 -0.00006 -0.00001 0.00005 0.00004 2.06659 A1 1.92172 0.00004 0.00098 -0.00067 0.00031 1.92203 A2 1.91122 0.00164 0.00016 0.00106 0.00121 1.91243 A3 1.92556 -0.00128 0.00076 -0.00132 -0.00057 1.92499 A4 1.88495 0.00050 0.00090 -0.00031 0.00058 1.88554 A5 1.91308 -0.00061 -0.00126 -0.00077 -0.00183 1.91125 A6 1.88903 0.00154 -0.00096 0.00059 0.00008 1.88911 A7 1.97573 0.00062 0.00091 0.00010 0.00122 1.97695 A8 1.95788 -0.00159 0.00122 0.00085 0.00202 1.95990 A9 1.88396 0.00036 0.00134 -0.00062 0.00036 1.88432 A10 1.84450 -0.00035 -0.00161 -0.00008 -0.00173 1.84277 A11 1.91073 -0.00006 0.00026 -0.00086 -0.00063 1.91010 A12 1.96731 -0.00046 0.00076 0.00079 0.00164 1.96895 A13 1.92275 0.00023 -0.00036 0.00015 -0.00012 1.92264 A14 1.86613 0.00059 0.00042 -0.00042 -0.00004 1.86609 A15 1.88692 -0.00011 -0.00036 -0.00012 -0.00050 1.88642 A16 1.90759 -0.00018 -0.00102 0.00041 -0.00043 1.90716 A17 2.09661 0.00093 -0.00043 0.00014 -0.00016 2.09645 A18 2.03281 -0.00525 -0.00070 0.00011 -0.00046 2.03235 A19 2.15344 0.00432 0.00069 -0.00026 0.00056 2.15400 D1 -3.12810 -0.00010 -0.00392 0.00223 -0.00169 -3.12979 D2 0.04012 -0.00023 -0.00190 0.00256 0.00067 0.04079 D3 -2.80524 0.00137 0.01105 -0.00245 0.00853 -2.79671 D4 -0.66483 0.00001 0.01141 -0.00151 0.00993 -0.65490 D5 1.37366 0.00093 0.00967 -0.00117 0.00856 1.38221 D6 1.40558 0.00052 0.00941 -0.00191 0.00741 1.41299 D7 -2.73720 -0.00084 0.00976 -0.00098 0.00881 -2.72840 D8 -0.69871 0.00008 0.00803 -0.00064 0.00744 -0.69128 D9 -0.96989 -0.00005 0.00148 -0.00062 0.00073 -0.96916 D10 -3.04450 -0.00046 0.00036 -0.00001 0.00017 -3.04433 D11 1.10289 -0.00008 0.00093 -0.00120 -0.00034 1.10255 D12 -3.06885 -0.00053 0.00188 -0.00139 0.00057 -3.06829 D13 1.13973 -0.00095 0.00076 -0.00078 0.00000 1.13973 D14 -0.99607 -0.00057 0.00134 -0.00197 -0.00050 -0.99658 D15 1.18925 0.00057 0.00265 -0.00138 0.00132 1.19057 D16 -0.88536 0.00015 0.00153 -0.00077 0.00076 -0.88460 D17 -3.02116 0.00053 0.00211 -0.00196 0.00025 -3.02091 D18 3.08201 0.00164 0.01372 0.00080 0.01442 3.09643 D19 -0.03200 0.00157 0.01584 0.00114 0.01688 -0.01512 D20 -1.08831 0.00091 0.01291 0.00076 0.01346 -1.07485 D21 2.08087 0.00084 0.01502 0.00110 0.01592 2.09678 D22 0.96048 0.00029 0.01320 0.00041 0.01391 0.97439 D23 -2.15353 0.00022 0.01532 0.00075 0.01636 -2.13717 Item Value Threshold Converged? Maximum Force 0.005250 0.002500 NO RMS Force 0.001240 0.001667 YES Maximum Displacement 0.026710 0.010000 NO RMS Displacement 0.008392 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.222178 0.000000 3 N 3.677347 2.686510 0.000000 4 C 2.464430 2.421916 1.458657 0.000000 5 C 3.048703 3.498574 2.447792 1.538082 0.000000 6 C 1.357560 1.205374 2.429465 1.539242 2.555625 7 H 0.970917 3.015414 3.829664 2.422874 2.695509 8 H 3.770246 2.328626 1.018027 2.039376 3.315252 9 H 4.441076 3.648163 1.016797 2.047042 2.825253 10 H 2.668700 3.092161 2.153065 1.108974 2.155839 11 H 4.063922 4.379609 2.656966 2.164584 1.094879 12 H 2.866564 3.987907 3.419389 2.209346 1.098103 13 H 3.353438 3.466694 2.727640 2.172783 1.093592 6 7 8 9 10 6 C 0.000000 7 H 1.921621 0.000000 8 H 2.457233 4.120543 0.000000 9 H 3.295226 4.438933 1.646554 0.000000 10 H 2.125130 2.396165 2.568959 2.347417 0.000000 11 H 3.494200 3.627967 3.645605 2.642421 2.531443 12 H 2.887777 2.231430 4.197275 3.774655 2.470077 13 H 2.781784 3.215549 3.543119 3.283879 3.067724 11 12 13 11 H 0.000000 12 H 1.761922 0.000000 13 H 1.771449 1.787314 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.685051 0.857190 -0.243830 2 8 0 1.222566 -1.203959 0.445990 3 7 0 -1.406616 -1.128774 -0.100901 4 6 0 -0.653592 0.090619 -0.372408 5 6 0 -1.262879 1.258158 0.422148 6 6 0 0.819550 -0.160764 -0.003730 7 1 0 1.206957 1.626911 -0.592594 8 1 0 -0.841048 -1.939909 -0.342915 9 1 0 -2.251747 -1.154483 -0.665673 10 1 0 -0.648322 0.372672 -1.444902 11 1 0 -2.326829 1.347890 0.179835 12 1 0 -0.798184 2.224017 0.183392 13 1 0 -1.173918 1.070395 1.495822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9859368 3.2109268 2.1777838 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.5971825254 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.726355852 A.U. after 10 cycles Convg = 0.8254D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004974043 RMS 0.001161391 Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.30D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00130 0.00267 0.00533 0.02162 0.04031 Eigenvalues --- 0.05077 0.05132 0.05284 0.05608 0.05694 Eigenvalues --- 0.07035 0.15364 0.15627 0.15987 0.16189 Eigenvalues --- 0.16909 0.17362 0.18829 0.21086 0.26756 Eigenvalues --- 0.29128 0.29831 0.32548 0.34321 0.34567 Eigenvalues --- 0.34658 0.34852 0.36365 0.43967 0.44234 Eigenvalues --- 0.55175 0.70597 0.992121000.000001000.00000 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 2 Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.10322533 RMS(Int)= 0.00535619 Iteration 2 RMS(Cart)= 0.00750994 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00002049 RMS(Int)= 0.00001572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56542 0.00044 0.00000 -0.00151 -0.00151 2.56391 R2 1.83477 0.00103 0.00000 0.00082 0.00082 1.83559 R3 2.27783 -0.00042 0.00000 0.00061 0.00061 2.27843 R4 2.75646 -0.00094 0.00000 -0.00305 -0.00305 2.75341 R5 1.92379 -0.00076 0.00000 -0.00079 -0.00079 1.92300 R6 1.92147 0.00024 0.00000 -0.00004 -0.00004 1.92142 R7 2.90655 0.00031 0.00000 0.00384 0.00384 2.91039 R8 2.90875 -0.00259 0.00000 -0.00755 -0.00755 2.90119 R9 2.09566 0.00028 0.00000 0.00053 0.00053 2.09619 R10 2.06902 0.00010 0.00000 -0.00066 -0.00066 2.06837 R11 2.07511 -0.00021 0.00000 0.00033 0.00033 2.07544 R12 2.06659 -0.00007 0.00000 0.00013 0.00013 2.06672 A1 1.92203 -0.00001 0.00000 0.00173 0.00173 1.92376 A2 1.91243 0.00128 0.00000 -0.00161 -0.00161 1.91082 A3 1.92499 -0.00103 0.00000 0.00261 0.00261 1.92760 A4 1.88554 0.00052 0.00000 0.00835 0.00834 1.89388 A5 1.91125 -0.00030 0.00000 -0.00231 -0.00233 1.90893 A6 1.88911 0.00143 0.00000 -0.00116 -0.00117 1.88794 A7 1.97695 0.00047 0.00000 0.00701 0.00699 1.98394 A8 1.95990 -0.00173 0.00000 0.01144 0.01145 1.97135 A9 1.88432 0.00030 0.00000 0.00013 0.00016 1.88449 A10 1.84277 -0.00023 0.00000 -0.01491 -0.01490 1.82787 A11 1.91010 -0.00004 0.00000 -0.00411 -0.00411 1.90598 A12 1.96895 -0.00054 0.00000 0.00757 0.00757 1.97651 A13 1.92264 0.00022 0.00000 0.00112 0.00111 1.92374 A14 1.86609 0.00059 0.00000 -0.00000 0.00000 1.86609 A15 1.88642 -0.00010 0.00000 -0.00321 -0.00322 1.88320 A16 1.90716 -0.00012 0.00000 -0.00184 -0.00186 1.90530 A17 2.09645 0.00096 0.00000 0.00091 0.00087 2.09732 A18 2.03235 -0.00497 0.00000 -0.00596 -0.00600 2.02635 A19 2.15400 0.00402 0.00000 0.00461 0.00457 2.15856 D1 -3.12979 -0.00004 0.00000 0.00465 0.00467 -3.12513 D2 0.04079 -0.00021 0.00000 0.02088 0.02086 0.06165 D3 -2.79671 0.00136 0.00000 0.08759 0.08761 -2.70910 D4 -0.65490 -0.00004 0.00000 0.09948 0.09949 -0.55542 D5 1.38221 0.00087 0.00000 0.08440 0.08439 1.46660 D6 1.41299 0.00056 0.00000 0.07675 0.07675 1.48974 D7 -2.72840 -0.00084 0.00000 0.08863 0.08864 -2.63976 D8 -0.69128 0.00008 0.00000 0.07355 0.07354 -0.61774 D9 -0.96916 -0.00006 0.00000 -0.00146 -0.00146 -0.97062 D10 -3.04433 -0.00043 0.00000 -0.00349 -0.00348 -3.04781 D11 1.10255 -0.00006 0.00000 -0.00724 -0.00724 1.09531 D12 -3.06829 -0.00053 0.00000 -0.00586 -0.00586 -3.07414 D13 1.13973 -0.00091 0.00000 -0.00788 -0.00788 1.13185 D14 -0.99658 -0.00054 0.00000 -0.01163 -0.01163 -1.00821 D15 1.19057 0.00053 0.00000 0.00581 0.00580 1.19637 D16 -0.88460 0.00015 0.00000 0.00378 0.00378 -0.88082 D17 -3.02091 0.00052 0.00000 0.00003 0.00002 -3.02088 D18 3.09643 0.00150 0.00000 0.17462 0.17463 -3.01213 D19 -0.01512 0.00139 0.00000 0.19151 0.19153 0.17641 D20 -1.07485 0.00101 0.00000 0.17816 0.17818 -0.89667 D21 2.09678 0.00089 0.00000 0.19505 0.19508 2.29186 D22 0.97439 0.00032 0.00000 0.17530 0.17526 1.14965 D23 -2.13717 0.00021 0.00000 0.19219 0.19216 -1.94501 Item Value Threshold Converged? Maximum Force 0.004974 0.002500 NO RMS Force 0.001161 0.001667 YES Maximum Displacement 0.309275 0.010000 NO RMS Displacement 0.103397 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.222302 0.000000 3 N 3.665581 2.693379 0.000000 4 C 2.455735 2.421466 1.457043 0.000000 5 C 2.967531 3.572284 2.446162 1.540115 0.000000 6 C 1.356763 1.205695 2.423869 1.535246 2.563759 7 H 0.971352 3.016645 3.812456 2.414627 2.536783 8 H 3.763273 2.239256 1.017608 2.036538 3.299394 9 H 4.437548 3.604955 1.016774 2.047365 2.862018 10 H 2.719384 3.020589 2.156673 1.109256 2.157942 11 H 4.000185 4.435556 2.652151 2.163090 1.094532 12 H 2.789955 4.053900 3.421414 2.216606 1.098278 13 H 3.231778 3.603522 2.723642 2.175432 1.093663 6 7 8 9 10 6 C 0.000000 7 H 1.922360 0.000000 8 H 2.417968 4.134946 0.000000 9 H 3.274250 4.451941 1.651166 0.000000 10 H 2.110308 2.512318 2.602943 2.336287 0.000000 11 H 3.496683 3.508714 3.641215 2.689375 2.532279 12 H 2.901835 2.057112 4.190115 3.807583 2.477776 13 H 2.799705 2.983376 3.501973 3.324718 3.070169 11 12 13 11 H 0.000000 12 H 1.761785 0.000000 13 H 1.769157 1.786335 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.617359 0.943602 0.153166 2 8 0 -1.298640 -1.204789 -0.317430 3 7 0 1.375797 -1.166798 -0.000830 4 6 0 0.657561 0.044936 0.371747 5 6 0 1.292395 1.254327 -0.339809 6 6 0 -0.823664 -0.148376 0.017370 7 1 0 -1.086281 1.714611 0.412061 8 1 0 0.762178 -1.971500 0.106181 9 1 0 2.186827 -1.297338 0.598351 10 1 0 0.662472 0.248070 1.462233 11 1 0 2.359425 1.294236 -0.099280 12 1 0 0.859077 2.215234 -0.031415 13 1 0 1.195968 1.148439 -1.424055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9577138 3.3086783 2.1487253 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9837984676 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.727233772 A.U. after 16 cycles Convg = 0.3065D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000918866 RMS 0.000293947 Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.31D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00161 0.00284 0.00423 0.01801 0.03868 Eigenvalues --- 0.04988 0.05219 0.05366 0.05596 0.05783 Eigenvalues --- 0.07115 0.15131 0.15533 0.16017 0.16222 Eigenvalues --- 0.16982 0.17140 0.18162 0.20890 0.25150 Eigenvalues --- 0.29228 0.30302 0.31751 0.34307 0.34572 Eigenvalues --- 0.34632 0.34706 0.36292 0.43821 0.44133 Eigenvalues --- 0.57096 0.68806 0.986051000.000001000.00000 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: 1.61217 -0.61217 Cosine: 0.997 > 0.500 Length: 1.003 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.10953602 RMS(Int)= 0.00579200 Iteration 2 RMS(Cart)= 0.00826351 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00002453 RMS(Int)= 0.00002676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56391 0.00024 -0.00092 -0.00173 -0.00265 2.56126 R2 1.83559 -0.00010 0.00050 -0.00177 -0.00127 1.83432 R3 2.27843 0.00036 0.00037 0.00211 0.00248 2.28091 R4 2.75341 -0.00006 -0.00187 0.00256 0.00070 2.75411 R5 1.92300 -0.00008 -0.00048 0.00085 0.00037 1.92337 R6 1.92142 -0.00029 -0.00003 -0.00180 -0.00183 1.91959 R7 2.91039 -0.00007 0.00235 -0.00280 -0.00045 2.90994 R8 2.90119 0.00036 -0.00462 0.00830 0.00368 2.90487 R9 2.09619 -0.00009 0.00033 -0.00159 -0.00126 2.09493 R10 2.06837 0.00004 -0.00040 0.00004 -0.00036 2.06801 R11 2.07544 0.00019 0.00020 0.00225 0.00245 2.07789 R12 2.06672 -0.00004 0.00008 0.00011 0.00019 2.06692 A1 1.92376 -0.00035 0.00106 -0.00313 -0.00207 1.92169 A2 1.91082 -0.00023 -0.00099 -0.01132 -0.01230 1.89852 A3 1.92760 0.00019 0.00159 0.00383 0.00543 1.93303 A4 1.89388 0.00016 0.00511 -0.00219 0.00293 1.89680 A5 1.90893 0.00033 -0.00142 0.00756 0.00608 1.91501 A6 1.88794 0.00064 -0.00072 0.00033 -0.00050 1.88744 A7 1.98394 -0.00033 0.00428 -0.01302 -0.00876 1.97518 A8 1.97135 -0.00092 0.00701 0.00520 0.01219 1.98353 A9 1.88449 0.00007 0.00010 -0.00287 -0.00271 1.88178 A10 1.82787 0.00016 -0.00912 0.00236 -0.00675 1.82112 A11 1.90598 0.00020 -0.00252 0.00142 -0.00110 1.90488 A12 1.97651 -0.00014 0.00463 -0.00011 0.00450 1.98102 A13 1.92374 0.00005 0.00068 0.00458 0.00523 1.92897 A14 1.86609 -0.00006 0.00000 -0.00846 -0.00845 1.85764 A15 1.88320 -0.00004 -0.00197 -0.00020 -0.00217 1.88103 A16 1.90530 -0.00001 -0.00114 0.00237 0.00119 1.90649 A17 2.09732 -0.00021 0.00053 -0.00298 -0.00249 2.09483 A18 2.02635 -0.00043 -0.00367 0.01331 0.00960 2.03595 A19 2.15856 0.00065 0.00280 -0.01022 -0.00745 2.15111 D1 -3.12513 0.00012 0.00286 0.00773 0.01058 -3.11454 D2 0.06165 -0.00005 0.01277 0.00544 0.01820 0.07985 D3 -2.70910 0.00043 0.05363 0.02649 0.08013 -2.62897 D4 -0.55542 -0.00009 0.06090 0.03783 0.09872 -0.45669 D5 1.46660 0.00033 0.05166 0.03345 0.08511 1.55171 D6 1.48974 0.00026 0.04699 0.03393 0.08093 1.57066 D7 -2.63976 -0.00026 0.05426 0.04527 0.09952 -2.54024 D8 -0.61774 0.00016 0.04502 0.04088 0.08591 -0.53184 D9 -0.97062 0.00014 -0.00089 0.03645 0.03558 -0.93504 D10 -3.04781 0.00017 -0.00213 0.04621 0.04413 -3.00368 D11 1.09531 0.00025 -0.00443 0.03979 0.03538 1.13069 D12 -3.07414 -0.00030 -0.00359 0.02732 0.02371 -3.05044 D13 1.13185 -0.00026 -0.00482 0.03709 0.03225 1.16411 D14 -1.00821 -0.00019 -0.00712 0.03066 0.02351 -0.98470 D15 1.19637 -0.00002 0.00355 0.02331 0.02685 1.22322 D16 -0.88082 0.00001 0.00231 0.03308 0.03540 -0.84542 D17 -3.02088 0.00008 0.00001 0.02665 0.02665 -2.99423 D18 -3.01213 0.00036 0.10690 0.06868 0.17559 -2.83653 D19 0.17641 0.00022 0.11725 0.06606 0.18332 0.35973 D20 -0.89667 0.00063 0.10908 0.08178 0.19088 -0.70579 D21 2.29186 0.00048 0.11942 0.07916 0.19861 2.49047 D22 1.14965 0.00034 0.10729 0.08245 0.18970 1.33935 D23 -1.94501 0.00019 0.11764 0.07983 0.19743 -1.74758 Item Value Threshold Converged? Maximum Force 0.000919 0.002500 YES RMS Force 0.000294 0.001667 YES Maximum Displacement 0.329614 0.010000 NO RMS Displacement 0.109974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.220592 0.000000 3 N 3.652467 2.712425 0.000000 4 C 2.463549 2.419590 1.457413 0.000000 5 C 2.913644 3.634169 2.451515 1.539876 0.000000 6 C 1.355359 1.207007 2.425320 1.537193 2.575489 7 H 0.970680 3.014167 3.788619 2.424707 2.415087 8 H 3.727449 2.187009 1.017801 2.028524 3.282658 9 H 4.440017 3.554897 1.015806 2.050644 2.909425 10 H 2.807016 2.944899 2.150442 1.108587 2.155203 11 H 3.969759 4.476625 2.642204 2.161932 1.094341 12 H 2.782978 4.119293 3.426566 2.220547 1.099574 13 H 3.094202 3.723313 2.750795 2.179092 1.093765 6 7 8 9 10 6 C 0.000000 7 H 1.919288 0.000000 8 H 2.379051 4.105631 0.000000 9 H 3.255174 4.474658 1.652275 0.000000 10 H 2.106227 2.670188 2.619842 2.313166 0.000000 11 H 3.503971 3.440405 3.626215 2.743495 2.539246 12 H 2.934319 1.984303 4.180735 3.836172 2.467790 13 H 2.808489 2.722511 3.482236 3.402877 3.069374 11 12 13 11 H 0.000000 12 H 1.757141 0.000000 13 H 1.767690 1.788230 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.551737 1.023036 0.055751 2 8 0 -1.377910 -1.177198 -0.188758 3 7 0 1.333056 -1.211273 -0.106565 4 6 0 0.664914 -0.005804 0.367231 5 6 0 1.338503 1.236335 -0.244801 6 6 0 -0.830616 -0.124319 0.032111 7 1 0 -0.967895 1.780729 0.220822 8 1 0 0.658287 -1.972948 -0.127960 9 1 0 2.094507 -1.468570 0.514604 10 1 0 0.691427 0.102732 1.470173 11 1 0 2.412943 1.199268 -0.040379 12 1 0 0.974324 2.184738 0.175875 13 1 0 1.205385 1.248990 -1.330362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9332018 3.3621408 2.1243204 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0259480817 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.727336624 A.U. after 13 cycles Convg = 0.5512D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000674517 RMS 0.000268630 Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.29D-01 RLast= 5.23D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00221 0.00317 0.00416 0.01690 0.04053 Eigenvalues --- 0.04941 0.05158 0.05375 0.05562 0.05851 Eigenvalues --- 0.07182 0.14651 0.15481 0.16024 0.16210 Eigenvalues --- 0.16972 0.17218 0.18215 0.21272 0.26194 Eigenvalues --- 0.29426 0.30344 0.31840 0.34251 0.34550 Eigenvalues --- 0.34610 0.34702 0.36275 0.43780 0.44158 Eigenvalues --- 0.55438 0.65658 0.986131000.000001000.00000 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: 0.62690 0.34326 0.02984 Cosine: 0.988 > 0.500 Length: 1.045 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03895760 RMS(Int)= 0.00077957 Iteration 2 RMS(Cart)= 0.00100954 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56126 -0.00028 0.00104 -0.00009 0.00095 2.56221 R2 1.83432 0.00023 0.00045 -0.00058 -0.00013 1.83419 R3 2.28091 -0.00022 -0.00094 0.00002 -0.00093 2.27999 R4 2.75411 0.00055 -0.00017 0.00083 0.00066 2.75477 R5 1.92337 0.00033 -0.00011 0.00062 0.00051 1.92387 R6 1.91959 0.00005 0.00068 -0.00008 0.00060 1.92020 R7 2.90994 -0.00015 0.00005 -0.00073 -0.00068 2.90927 R8 2.90487 0.00033 -0.00115 0.00100 -0.00014 2.90473 R9 2.09493 -0.00014 0.00046 -0.00031 0.00015 2.09507 R10 2.06801 -0.00005 0.00015 -0.00001 0.00014 2.06815 R11 2.07789 -0.00002 -0.00092 0.00011 -0.00081 2.07708 R12 2.06692 0.00019 -0.00008 0.00033 0.00025 2.06717 A1 1.92169 0.00018 0.00072 0.00049 0.00121 1.92290 A2 1.89852 0.00013 0.00464 -0.00166 0.00298 1.90149 A3 1.93303 0.00011 -0.00210 -0.00133 -0.00343 1.92959 A4 1.89680 -0.00057 -0.00134 -0.00521 -0.00656 1.89024 A5 1.91501 0.00040 -0.00220 0.00294 0.00076 1.91576 A6 1.88744 -0.00021 0.00022 -0.00052 -0.00026 1.88718 A7 1.97518 -0.00022 0.00306 -0.00226 0.00080 1.97598 A8 1.98353 -0.00011 -0.00489 -0.00112 -0.00600 1.97753 A9 1.88178 -0.00003 0.00100 -0.00028 0.00071 1.88249 A10 1.82112 0.00014 0.00296 0.00100 0.00396 1.82508 A11 1.90488 0.00003 0.00053 0.00104 0.00157 1.90646 A12 1.98102 -0.00067 -0.00191 -0.00414 -0.00604 1.97498 A13 1.92897 0.00025 -0.00198 0.00221 0.00023 1.92920 A14 1.85764 0.00025 0.00315 -0.00029 0.00286 1.86050 A15 1.88103 -0.00013 0.00090 -0.00040 0.00050 1.88154 A16 1.90649 0.00029 -0.00039 0.00163 0.00126 1.90775 A17 2.09483 0.00028 0.00090 0.00039 0.00129 2.09612 A18 2.03595 0.00029 -0.00340 0.00088 -0.00253 2.03343 A19 2.15111 -0.00055 0.00264 -0.00104 0.00160 2.15271 D1 -3.11454 0.00025 -0.00409 -0.00042 -0.00451 -3.11905 D2 0.07985 -0.00006 -0.00741 -0.00530 -0.01272 0.06713 D3 -2.62897 -0.00043 -0.03251 -0.01757 -0.05008 -2.67905 D4 -0.45669 -0.00046 -0.03980 -0.01741 -0.05721 -0.51390 D5 1.55171 -0.00053 -0.03427 -0.01779 -0.05206 1.49965 D6 1.57066 0.00012 -0.03248 -0.00933 -0.04182 1.52884 D7 -2.54024 0.00010 -0.03978 -0.00918 -0.04895 -2.58919 D8 -0.53184 0.00002 -0.03425 -0.00955 -0.04380 -0.57564 D9 -0.93504 -0.00005 -0.01323 -0.00188 -0.01512 -0.95016 D10 -3.00368 0.00004 -0.01636 0.00039 -0.01598 -3.01966 D11 1.13069 -0.00004 -0.01298 -0.00041 -0.01340 1.11729 D12 -3.05044 0.00000 -0.00867 -0.00259 -0.01125 -3.06169 D13 1.16411 0.00009 -0.01180 -0.00032 -0.01211 1.15200 D14 -0.98470 0.00001 -0.00842 -0.00112 -0.00953 -0.99424 D15 1.22322 -0.00009 -0.01019 -0.00301 -0.01320 1.21002 D16 -0.84542 -0.00000 -0.01332 -0.00074 -0.01406 -0.85948 D17 -2.99423 -0.00008 -0.00994 -0.00154 -0.01148 -3.00571 D18 -2.83653 -0.00020 -0.07072 0.01506 -0.05566 -2.89220 D19 0.35973 -0.00054 -0.07411 0.00997 -0.06415 0.29558 D20 -0.70579 0.00009 -0.07653 0.01771 -0.05883 -0.76462 D21 2.49047 -0.00026 -0.07992 0.01261 -0.06731 2.42316 D22 1.33935 0.00009 -0.07601 0.01742 -0.05859 1.28076 D23 -1.74758 -0.00026 -0.07939 0.01232 -0.06707 -1.81465 Item Value Threshold Converged? Maximum Force 0.000675 0.002500 YES RMS Force 0.000269 0.001667 YES Maximum Displacement 0.111546 0.010000 NO RMS Displacement 0.038881 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221442 0.000000 3 N 3.658910 2.703015 0.000000 4 C 2.461988 2.420133 1.457762 0.000000 5 C 2.926590 3.612907 2.452152 1.539518 0.000000 6 C 1.355861 1.206517 2.425311 1.537117 2.570062 7 H 0.970612 3.015159 3.800710 2.422744 2.450610 8 H 3.748330 2.205764 1.018070 2.031089 3.294612 9 H 4.442718 3.576810 1.016124 2.048869 2.888207 10 H 2.782221 2.972488 2.151365 1.108665 2.155487 11 H 3.976082 4.463846 2.650918 2.162832 1.094417 12 H 2.772839 4.093650 3.424978 2.215663 1.099145 13 H 3.136024 3.684141 2.745550 2.179038 1.093898 6 7 8 9 10 6 C 0.000000 7 H 1.920457 0.000000 8 H 2.397639 4.125418 0.000000 9 H 3.265346 4.469360 1.648853 0.000000 10 H 2.109321 2.621356 2.603473 2.320925 0.000000 11 H 3.501376 3.458534 3.637692 2.719928 2.535576 12 H 2.917128 1.991583 4.185061 3.820740 2.467130 13 H 2.805937 2.808105 3.504086 3.371596 3.070371 11 12 13 11 H 0.000000 12 H 1.758733 0.000000 13 H 1.768182 1.788784 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.576997 0.993105 0.088065 2 8 0 -1.346703 -1.193012 -0.232344 3 7 0 1.351644 -1.194260 -0.073564 4 6 0 0.663877 0.012667 0.368448 5 6 0 1.315415 1.249164 -0.277065 6 6 0 -0.827967 -0.135538 0.029087 7 1 0 -1.014227 1.758276 0.287793 8 1 0 0.704306 -1.978753 -0.028957 9 1 0 2.141333 -1.397290 0.532800 10 1 0 0.687309 0.151117 1.468185 11 1 0 2.388266 1.245538 -0.060910 12 1 0 0.920079 2.198389 0.111266 13 1 0 1.193089 1.224038 -1.363812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9362463 3.3511094 2.1311150 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0127880878 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.727403025 A.U. after 12 cycles Convg = 0.6318D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000319718 RMS 0.000103810 Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.33D-01 RLast= 1.99D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00230 0.00331 0.00445 0.01429 0.04023 Eigenvalues --- 0.05016 0.05197 0.05399 0.05583 0.05956 Eigenvalues --- 0.07155 0.15104 0.15487 0.16086 0.16247 Eigenvalues --- 0.17124 0.17607 0.18486 0.21383 0.26124 Eigenvalues --- 0.28863 0.30676 0.33267 0.34424 0.34595 Eigenvalues --- 0.34703 0.34958 0.36392 0.43705 0.44309 Eigenvalues --- 0.56304 0.62871 0.986881000.000001000.00000 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: 1.17044 0.30568 -0.16325 0.40251 -0.31822 DIIS coeff's: -0.29514 -0.15462 0.01118 0.04148 -0.01275 DIIS coeff's: 0.01268 Cosine: 0.846 > 0.500 Length: 0.859 GDIIS step was calculated using 11 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00546054 RMS(Int)= 0.00001843 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56221 -0.00021 -0.00039 -0.00017 -0.00057 2.56164 R2 1.83419 0.00032 0.00085 -0.00022 0.00063 1.83482 R3 2.27999 -0.00003 -0.00012 0.00013 0.00001 2.28000 R4 2.75477 0.00003 0.00027 0.00019 0.00046 2.75523 R5 1.92387 0.00004 0.00011 0.00014 0.00025 1.92412 R6 1.92020 0.00018 0.00006 0.00035 0.00041 1.92060 R7 2.90927 -0.00000 0.00034 -0.00040 -0.00007 2.90920 R8 2.90473 0.00016 0.00008 0.00040 0.00048 2.90521 R9 2.09507 0.00005 0.00005 -0.00004 0.00002 2.09509 R10 2.06815 0.00001 -0.00012 0.00008 -0.00004 2.06811 R11 2.07708 -0.00001 0.00007 -0.00002 0.00005 2.07713 R12 2.06717 -0.00005 0.00003 -0.00003 -0.00000 2.06717 A1 1.92290 -0.00006 -0.00051 0.00037 -0.00014 1.92276 A2 1.90149 -0.00009 -0.00014 -0.00091 -0.00105 1.90044 A3 1.92959 -0.00009 -0.00020 -0.00042 -0.00063 1.92897 A4 1.89024 0.00013 -0.00044 -0.00008 -0.00052 1.88972 A5 1.91576 -0.00025 -0.00023 -0.00074 -0.00098 1.91479 A6 1.88718 -0.00006 0.00042 -0.00063 -0.00019 1.88699 A7 1.97598 0.00015 -0.00037 0.00067 0.00030 1.97628 A8 1.97753 0.00028 0.00089 0.00056 0.00145 1.97898 A9 1.88249 -0.00001 -0.00001 -0.00006 -0.00007 1.88242 A10 1.82508 -0.00009 -0.00073 0.00031 -0.00042 1.82466 A11 1.90646 -0.00000 -0.00013 -0.00004 -0.00017 1.90629 A12 1.97498 0.00016 0.00064 -0.00052 0.00012 1.97510 A13 1.92920 -0.00005 -0.00018 0.00055 0.00037 1.92957 A14 1.86050 -0.00009 -0.00044 -0.00022 -0.00066 1.85984 A15 1.88154 0.00002 0.00003 -0.00021 -0.00018 1.88136 A16 1.90775 -0.00004 0.00004 0.00042 0.00046 1.90821 A17 2.09612 -0.00008 0.00007 -0.00018 -0.00010 2.09603 A18 2.03343 0.00008 -0.00008 0.00034 0.00027 2.03370 A19 2.15271 -0.00000 -0.00004 -0.00020 -0.00023 2.15248 D1 -3.11905 0.00007 0.00460 0.00118 0.00579 -3.11326 D2 0.06713 0.00015 0.00507 0.00202 0.00709 0.07422 D3 -2.67905 -0.00006 0.00207 -0.00535 -0.00329 -2.68234 D4 -0.51390 0.00009 0.00330 -0.00555 -0.00223 -0.51614 D5 1.49965 0.00003 0.00249 -0.00519 -0.00270 1.49695 D6 1.52884 -0.00011 0.00283 -0.00445 -0.00162 1.52722 D7 -2.58919 0.00004 0.00407 -0.00464 -0.00057 -2.58976 D8 -0.57564 -0.00002 0.00325 -0.00429 -0.00104 -0.57668 D9 -0.95016 -0.00002 0.00424 0.00018 0.00442 -0.94574 D10 -3.01966 0.00000 0.00448 0.00081 0.00529 -3.01438 D11 1.11729 -0.00002 0.00409 0.00023 0.00431 1.12160 D12 -3.06169 0.00005 0.00323 0.00114 0.00438 -3.05731 D13 1.15200 0.00006 0.00347 0.00177 0.00525 1.15724 D14 -0.99424 0.00004 0.00308 0.00119 0.00427 -0.98996 D15 1.21002 0.00000 0.00364 0.00049 0.00413 1.21415 D16 -0.85948 0.00002 0.00388 0.00113 0.00500 -0.85448 D17 -3.00571 0.00000 0.00348 0.00054 0.00402 -3.00169 D18 -2.89220 0.00009 0.00250 0.00419 0.00668 -2.88552 D19 0.29558 0.00017 0.00296 0.00506 0.00802 0.30360 D20 -0.76462 -0.00009 0.00309 0.00316 0.00625 -0.75836 D21 2.42316 -0.00001 0.00356 0.00403 0.00759 2.43075 D22 1.28076 -0.00001 0.00310 0.00356 0.00665 1.28741 D23 -1.81465 0.00007 0.00356 0.00443 0.00799 -1.80666 Item Value Threshold Converged? Maximum Force 0.000320 0.002500 YES RMS Force 0.000104 0.001667 YES Maximum Displacement 0.017121 0.010000 NO RMS Displacement 0.005462 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221120 0.000000 3 N 3.658252 2.704108 0.000000 4 C 2.462169 2.420219 1.458007 0.000000 5 C 2.926208 3.616010 2.451480 1.539483 0.000000 6 C 1.355561 1.206523 2.425548 1.537370 2.571471 7 H 0.970944 3.015073 3.799192 2.423118 2.445847 8 H 3.747781 2.205933 1.018200 2.030672 3.294379 9 H 4.443040 3.576916 1.016339 2.048823 2.886420 10 H 2.785098 2.969427 2.151795 1.108675 2.155409 11 H 3.976861 4.465125 2.647874 2.162658 1.094395 12 H 2.777373 4.098785 3.424355 2.215740 1.099172 13 H 3.130416 3.689002 2.746951 2.179275 1.093898 6 7 8 9 10 6 C 0.000000 7 H 1.920352 0.000000 8 H 2.397436 4.124750 0.000000 9 H 3.265657 4.469967 1.648822 0.000000 10 H 2.109214 2.629130 2.602215 2.321201 0.000000 11 H 3.502183 3.457361 3.634975 2.715702 2.537000 12 H 2.921234 1.992446 4.185243 3.817676 2.465524 13 H 2.806133 2.793761 3.506260 3.372486 3.070303 11 12 13 11 H 0.000000 12 H 1.758306 0.000000 13 H 1.768048 1.789102 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.574127 0.997124 0.084503 2 8 0 -1.351217 -1.190666 -0.227362 3 7 0 1.348759 -1.196757 -0.078063 4 6 0 0.663728 0.010377 0.368419 5 6 0 1.319414 1.246787 -0.272965 6 6 0 -0.828836 -0.133825 0.029352 7 1 0 -1.007731 1.762261 0.275536 8 1 0 0.699546 -1.979856 -0.033227 9 1 0 2.138751 -1.402684 0.527289 10 1 0 0.687566 0.145204 1.468606 11 1 0 2.392884 1.236497 -0.060229 12 1 0 0.930835 2.196108 0.121973 13 1 0 1.193750 1.228060 -1.359460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9377004 3.3509065 2.1297859 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0007028385 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RB+HF-LYP) = -323.727406392 A.U. after 9 cycles Convg = 0.5226D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000139675 RMS 0.000049456 Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.49D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00179 0.00327 0.00411 0.01283 0.04189 Eigenvalues --- 0.05040 0.05216 0.05438 0.05590 0.05895 Eigenvalues --- 0.07183 0.14984 0.15463 0.16091 0.16247 Eigenvalues --- 0.17156 0.17825 0.18308 0.20536 0.25088 Eigenvalues --- 0.29001 0.30632 0.33105 0.34296 0.34589 Eigenvalues --- 0.34709 0.34785 0.36909 0.44088 0.44256 Eigenvalues --- 0.57609 0.62090 0.988731000.000001000.00000 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: 2.04501 -1.04723 -0.06018 0.04004 -0.22780 DIIS coeff's: 0.18664 0.05385 -0.03091 0.04548 0.00002 DIIS coeff's: -0.01241 0.00749 Cosine: 0.985 > 0.500 Length: 0.997 GDIIS step was calculated using 12 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01029543 RMS(Int)= 0.00005459 Iteration 2 RMS(Cart)= 0.00007133 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56164 -0.00001 -0.00024 -0.00029 -0.00053 2.56111 R2 1.83482 0.00001 0.00057 -0.00027 0.00030 1.83512 R3 2.28000 0.00001 0.00004 0.00007 0.00011 2.28011 R4 2.75523 0.00001 0.00031 0.00024 0.00055 2.75579 R5 1.92412 -0.00002 0.00025 -0.00005 0.00020 1.92432 R6 1.92060 0.00003 0.00033 -0.00010 0.00024 1.92084 R7 2.90920 -0.00002 -0.00016 0.00002 -0.00014 2.90906 R8 2.90521 -0.00000 0.00040 -0.00005 0.00034 2.90555 R9 2.09509 0.00003 -0.00005 0.00009 0.00004 2.09513 R10 2.06811 0.00002 -0.00005 0.00008 0.00003 2.06813 R11 2.07713 0.00001 0.00016 0.00003 0.00019 2.07732 R12 2.06717 -0.00003 -0.00000 -0.00004 -0.00004 2.06712 A1 1.92276 -0.00002 -0.00018 -0.00007 -0.00025 1.92251 A2 1.90044 0.00000 -0.00123 0.00035 -0.00088 1.89956 A3 1.92897 -0.00006 -0.00037 -0.00018 -0.00055 1.92842 A4 1.88972 0.00008 -0.00001 0.00015 0.00014 1.88986 A5 1.91479 -0.00007 -0.00057 0.00012 -0.00045 1.91434 A6 1.88699 -0.00010 -0.00072 -0.00043 -0.00115 1.88584 A7 1.97628 0.00009 0.00067 -0.00005 0.00062 1.97690 A8 1.97898 0.00014 0.00152 0.00057 0.00208 1.98106 A9 1.88242 -0.00002 -0.00010 0.00014 0.00005 1.88248 A10 1.82466 -0.00004 -0.00073 -0.00035 -0.00107 1.82358 A11 1.90629 -0.00001 -0.00039 0.00017 -0.00022 1.90607 A12 1.97510 0.00011 0.00022 0.00033 0.00055 1.97565 A13 1.92957 -0.00002 0.00059 -0.00005 0.00055 1.93012 A14 1.85984 -0.00005 -0.00082 -0.00029 -0.00110 1.85874 A15 1.88136 0.00002 -0.00023 -0.00002 -0.00025 1.88110 A16 1.90821 -0.00004 0.00055 -0.00017 0.00038 1.90859 A17 2.09603 0.00002 0.00023 -0.00017 0.00006 2.09609 A18 2.03370 0.00005 0.00024 0.00055 0.00079 2.03449 A19 2.15248 -0.00008 -0.00051 -0.00044 -0.00095 2.15153 D1 -3.11326 0.00001 0.00542 0.00034 0.00576 -3.10750 D2 0.07422 0.00008 0.00636 0.00182 0.00818 0.08240 D3 -2.68234 -0.00000 -0.00119 -0.00498 -0.00617 -2.68851 D4 -0.51614 0.00007 -0.00016 -0.00448 -0.00463 -0.52077 D5 1.49695 0.00001 -0.00111 -0.00521 -0.00633 1.49062 D6 1.52722 -0.00007 -0.00020 -0.00527 -0.00548 1.52175 D7 -2.58976 0.00000 0.00083 -0.00477 -0.00394 -2.59370 D8 -0.57668 -0.00006 -0.00012 -0.00551 -0.00564 -0.58231 D9 -0.94574 -0.00004 0.00349 -0.00094 0.00255 -0.94319 D10 -3.01438 -0.00004 0.00465 -0.00090 0.00375 -3.01063 D11 1.12160 -0.00005 0.00333 -0.00089 0.00244 1.12404 D12 -3.05731 0.00003 0.00381 -0.00086 0.00295 -3.05436 D13 1.15724 0.00004 0.00496 -0.00082 0.00414 1.16139 D14 -0.98996 0.00003 0.00364 -0.00081 0.00284 -0.98713 D15 1.21415 0.00002 0.00390 -0.00083 0.00306 1.21722 D16 -0.85448 0.00002 0.00506 -0.00080 0.00426 -0.85022 D17 -3.00169 0.00001 0.00373 -0.00078 0.00295 -2.99874 D18 -2.88552 0.00003 0.01288 0.00245 0.01533 -2.87018 D19 0.30360 0.00010 0.01382 0.00398 0.01781 0.32140 D20 -0.75836 -0.00003 0.01262 0.00267 0.01530 -0.74306 D21 2.43075 0.00004 0.01356 0.00420 0.01777 2.44852 D22 1.28741 -0.00001 0.01285 0.00292 0.01577 1.30318 D23 -1.80666 0.00006 0.01379 0.00445 0.01824 -1.78842 Item Value Threshold Converged? Maximum Force 0.000140 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.033097 0.010000 NO RMS Displacement 0.010298 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.220962 0.000000 3 N 3.656115 2.704771 0.000000 4 C 2.462694 2.419823 1.458299 0.000000 5 C 2.923509 3.621787 2.451263 1.539407 0.000000 6 C 1.355282 1.206581 2.424917 1.537553 2.573317 7 H 0.971102 3.014901 3.795827 2.424033 2.435884 8 H 3.746830 2.205289 1.018308 2.030401 3.295075 9 H 4.443912 3.576261 1.016464 2.048805 2.883280 10 H 2.791910 2.961785 2.152494 1.108698 2.155400 11 H 3.975941 4.468532 2.646175 2.162439 1.094409 12 H 2.780632 4.105612 3.424400 2.216134 1.099273 13 H 3.120378 3.700263 2.748168 2.179586 1.093875 6 7 8 9 10 6 C 0.000000 7 H 1.920063 0.000000 8 H 2.396894 4.123549 0.000000 9 H 3.265976 4.471240 1.649094 0.000000 10 H 2.108547 2.644418 2.599977 2.322917 0.000000 11 H 3.503314 3.452562 3.633559 2.710111 2.538052 12 H 2.925798 1.990024 4.186239 3.814264 2.464665 13 H 2.807708 2.769186 3.509875 3.370698 3.070401 11 12 13 11 H 0.000000 12 H 1.757672 0.000000 13 H 1.767878 1.789404 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.567796 1.005305 0.075760 2 8 0 -1.359411 -1.186535 -0.215926 3 7 0 1.342290 -1.201902 -0.088006 4 6 0 0.663730 0.005539 0.368371 5 6 0 1.326184 1.242997 -0.263788 6 6 0 -0.829942 -0.130595 0.030023 7 1 0 -0.995227 1.769234 0.253571 8 1 0 0.689944 -1.982536 -0.043211 9 1 0 2.134470 -1.413506 0.512721 10 1 0 0.688194 0.132036 1.469557 11 1 0 2.400049 1.223425 -0.053642 12 1 0 0.946147 2.191799 0.140870 13 1 0 1.198218 1.235051 -1.350123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9377376 3.3539713 2.1277481 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9991283139 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.727408283 A.U. after 10 cycles Convg = 0.3664D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000148727 RMS 0.000042760 Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.90D-01 RLast= 4.55D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00125 0.00315 0.00367 0.01402 0.04161 Eigenvalues --- 0.05048 0.05213 0.05424 0.05591 0.05835 Eigenvalues --- 0.07206 0.15029 0.15464 0.16098 0.16231 Eigenvalues --- 0.17171 0.17874 0.18568 0.20511 0.24591 Eigenvalues --- 0.29178 0.30645 0.33136 0.34281 0.34589 Eigenvalues --- 0.34700 0.34848 0.37751 0.44212 0.44741 Eigenvalues --- 0.58215 0.64470 0.987941000.000001000.00000 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: 1.96593 -1.06573 0.02772 -0.14901 0.03638 DIIS coeff's: -0.06710 0.05568 0.10122 0.09858 0.01595 DIIS coeff's: -0.02445 0.00144 0.00338 Cosine: 0.964 > 0.500 Length: 1.544 GDIIS step was calculated using 13 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00707742 RMS(Int)= 0.00002951 Iteration 2 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56111 0.00011 0.00000 0.00008 0.00008 2.56119 R2 1.83512 -0.00015 -0.00003 -0.00013 -0.00016 1.83496 R3 2.28011 0.00001 0.00008 -0.00007 0.00000 2.28011 R4 2.75579 -0.00008 0.00026 -0.00040 -0.00014 2.75565 R5 1.92432 -0.00007 0.00007 -0.00021 -0.00014 1.92418 R6 1.92084 -0.00004 0.00016 -0.00011 0.00005 1.92089 R7 2.90906 -0.00009 -0.00035 -0.00030 -0.00065 2.90841 R8 2.90555 -0.00001 0.00050 -0.00020 0.00030 2.90585 R9 2.09513 0.00002 0.00005 0.00012 0.00017 2.09531 R10 2.06813 0.00002 0.00012 0.00002 0.00013 2.06827 R11 2.07732 -0.00001 0.00010 -0.00012 -0.00002 2.07731 R12 2.06712 0.00001 -0.00006 0.00008 0.00002 2.06714 A1 1.92251 0.00005 -0.00018 0.00035 0.00018 1.92268 A2 1.89956 0.00003 -0.00020 0.00026 0.00007 1.89963 A3 1.92842 -0.00000 -0.00056 0.00024 -0.00032 1.92810 A4 1.88986 0.00001 0.00037 -0.00002 0.00036 1.89022 A5 1.91434 0.00000 -0.00031 -0.00001 -0.00032 1.91402 A6 1.88584 -0.00006 -0.00114 -0.00010 -0.00123 1.88460 A7 1.97690 0.00002 0.00083 -0.00014 0.00068 1.97758 A8 1.98106 0.00006 0.00088 0.00067 0.00154 1.98261 A9 1.88248 -0.00001 0.00005 0.00006 0.00011 1.88259 A10 1.82358 -0.00001 -0.00024 -0.00048 -0.00072 1.82287 A11 1.90607 0.00002 -0.00002 0.00041 0.00039 1.90645 A12 1.97565 -0.00001 0.00008 -0.00035 -0.00027 1.97538 A13 1.93012 -0.00001 0.00045 -0.00025 0.00020 1.93032 A14 1.85874 -0.00000 -0.00073 0.00011 -0.00062 1.85812 A15 1.88110 -0.00000 -0.00011 0.00001 -0.00010 1.88101 A16 1.90859 0.00001 0.00027 0.00010 0.00037 1.90896 A17 2.09609 0.00002 0.00011 -0.00005 0.00006 2.09614 A18 2.03449 0.00008 0.00058 0.00019 0.00077 2.03526 A19 2.15153 -0.00011 -0.00073 -0.00016 -0.00089 2.15064 D1 -3.10750 -0.00003 0.00095 -0.00010 0.00085 -3.10665 D2 0.08240 0.00000 0.00195 0.00022 0.00217 0.08457 D3 -2.68851 -0.00001 -0.01035 -0.00250 -0.01285 -2.70135 D4 -0.52077 0.00002 -0.01021 -0.00174 -0.01195 -0.53272 D5 1.49062 -0.00002 -0.01075 -0.00247 -0.01322 1.47740 D6 1.52175 -0.00005 -0.01035 -0.00278 -0.01314 1.50861 D7 -2.59370 -0.00001 -0.01021 -0.00202 -0.01224 -2.60594 D8 -0.58231 -0.00005 -0.01075 -0.00275 -0.01351 -0.59582 D9 -0.94319 -0.00002 -0.00115 0.00097 -0.00018 -0.94337 D10 -3.01063 -0.00003 -0.00026 0.00077 0.00051 -3.01012 D11 1.12404 -0.00002 -0.00102 0.00109 0.00006 1.12411 D12 -3.05436 0.00002 -0.00005 0.00065 0.00060 -3.05377 D13 1.16139 0.00001 0.00083 0.00045 0.00128 1.16266 D14 -0.98713 0.00002 0.00007 0.00077 0.00084 -0.98629 D15 1.21722 0.00000 -0.00029 0.00083 0.00054 1.21775 D16 -0.85022 -0.00000 0.00059 0.00063 0.00122 -0.84901 D17 -2.99874 0.00000 -0.00017 0.00094 0.00078 -2.99796 D18 -2.87018 -0.00001 0.00864 0.00127 0.00991 -2.86027 D19 0.32140 0.00001 0.00965 0.00159 0.01125 0.33265 D20 -0.74306 -0.00001 0.00800 0.00162 0.00963 -0.73344 D21 2.44852 0.00001 0.00901 0.00195 0.01096 2.45948 D22 1.30318 -0.00000 0.00837 0.00174 0.01011 1.31330 D23 -1.78842 0.00002 0.00938 0.00207 0.01145 -1.77697 Item Value Threshold Converged? Maximum Force 0.000149 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.018945 0.010000 NO RMS Displacement 0.007080 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221039 0.000000 3 N 3.654470 2.704231 0.000000 4 C 2.463448 2.419400 1.458227 0.000000 5 C 2.922445 3.625112 2.450644 1.539065 0.000000 6 C 1.355325 1.206584 2.423902 1.537710 2.574464 7 H 0.971017 3.014962 3.794106 2.425357 2.431811 8 H 3.748782 2.207793 1.018234 2.030330 3.296826 9 H 4.445569 3.578772 1.016491 2.048543 2.876191 10 H 2.796706 2.956818 2.152972 1.108788 2.155255 11 H 3.975931 4.470876 2.645925 2.162477 1.094479 12 H 2.782027 4.108587 3.423731 2.215633 1.099263 13 H 3.115284 3.707212 2.747691 2.179436 1.093883 6 7 8 9 10 6 C 0.000000 7 H 1.920152 0.000000 8 H 2.398942 4.125114 0.000000 9 H 3.267783 4.472248 1.649270 0.000000 10 H 2.108186 2.653841 2.595492 2.326382 0.000000 11 H 3.504347 3.451108 3.633649 2.700591 2.538465 12 H 2.927541 1.989351 4.187239 3.808270 2.463849 13 H 2.809003 2.757237 3.515305 3.362659 3.070357 11 12 13 11 H 0.000000 12 H 1.757316 0.000000 13 H 1.767881 1.789639 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.564468 1.010091 0.069765 2 8 0 -1.363993 -1.184271 -0.208808 3 7 0 1.337738 -1.204725 -0.094372 4 6 0 0.663668 0.002713 0.368390 5 6 0 1.330403 1.240448 -0.257866 6 6 0 -0.830658 -0.128714 0.030354 7 1 0 -0.989142 1.773174 0.241750 8 1 0 0.686431 -1.985639 -0.041709 9 1 0 2.136737 -1.414979 0.497784 10 1 0 0.688318 0.123996 1.470249 11 1 0 2.404359 1.216249 -0.048299 12 1 0 0.954298 2.188527 0.152099 13 1 0 1.202038 1.238499 -1.344190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9390857 3.3555094 2.1265644 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0016634337 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RB+HF-LYP) = -323.727408996 A.U. after 9 cycles Convg = 0.6685D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000079944 RMS 0.000022490 Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 4.09D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00097 0.00280 0.00341 0.01402 0.03976 Eigenvalues --- 0.05036 0.05216 0.05430 0.05590 0.05785 Eigenvalues --- 0.07206 0.15074 0.15475 0.16093 0.16245 Eigenvalues --- 0.17100 0.17942 0.18920 0.20561 0.24359 Eigenvalues --- 0.29222 0.30654 0.33253 0.34260 0.34596 Eigenvalues --- 0.34667 0.34860 0.37631 0.44069 0.44560 Eigenvalues --- 0.57565 0.63227 0.985951000.000001000.00000 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: 1.55644 -0.67255 -0.21079 0.36114 0.04270 DIIS coeff's: -0.02598 0.14654 -0.12927 -0.03630 -0.03014 DIIS coeff's: -0.00939 0.00859 -0.00099 Cosine: 0.958 > 0.500 Length: 1.300 GDIIS step was calculated using 13 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00191760 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56119 0.00005 0.00018 -0.00006 0.00011 2.56131 R2 1.83496 -0.00008 -0.00021 0.00002 -0.00018 1.83477 R3 2.28011 -0.00002 -0.00005 0.00001 -0.00004 2.28007 R4 2.75565 -0.00004 -0.00021 -0.00002 -0.00023 2.75542 R5 1.92418 -0.00003 -0.00016 0.00003 -0.00013 1.92405 R6 1.92089 -0.00002 -0.00009 0.00006 -0.00002 1.92087 R7 2.90841 -0.00004 -0.00021 -0.00011 -0.00032 2.90809 R8 2.90585 -0.00005 -0.00006 -0.00007 -0.00013 2.90572 R9 2.09531 0.00003 0.00011 0.00010 0.00021 2.09552 R10 2.06827 -0.00001 0.00006 -0.00005 0.00001 2.06827 R11 2.07731 -0.00001 -0.00007 0.00000 -0.00007 2.07724 R12 2.06714 0.00001 0.00003 0.00001 0.00004 2.06718 A1 1.92268 0.00003 0.00016 0.00004 0.00020 1.92289 A2 1.89963 0.00005 0.00053 0.00006 0.00059 1.90022 A3 1.92810 0.00001 -0.00001 0.00006 0.00005 1.92815 A4 1.89022 -0.00002 0.00016 0.00002 0.00017 1.89039 A5 1.91402 0.00002 0.00004 0.00003 0.00007 1.91408 A6 1.88460 -0.00002 -0.00036 0.00004 -0.00031 1.88429 A7 1.97758 -0.00001 0.00017 -0.00002 0.00016 1.97774 A8 1.98261 0.00000 0.00038 0.00005 0.00042 1.98303 A9 1.88259 -0.00000 0.00010 -0.00006 0.00004 1.88263 A10 1.82287 -0.00000 -0.00033 -0.00004 -0.00037 1.82250 A11 1.90645 -0.00000 0.00027 -0.00011 0.00016 1.90661 A12 1.97538 -0.00002 -0.00015 -0.00007 -0.00022 1.97516 A13 1.93032 0.00001 -0.00009 0.00013 0.00004 1.93035 A14 1.85812 0.00001 -0.00003 0.00001 -0.00002 1.85810 A15 1.88101 -0.00001 -0.00000 -0.00006 -0.00006 1.88095 A16 1.90896 0.00000 0.00001 0.00009 0.00011 1.90907 A17 2.09614 0.00001 0.00002 -0.00005 -0.00003 2.09612 A18 2.03526 0.00003 0.00020 0.00007 0.00028 2.03554 A19 2.15064 -0.00004 -0.00024 -0.00003 -0.00027 2.15037 D1 -3.10665 -0.00002 -0.00102 -0.00006 -0.00108 -3.10774 D2 0.08457 -0.00001 -0.00069 0.00006 -0.00063 0.08394 D3 -2.70135 0.00000 -0.00494 -0.00006 -0.00500 -2.70635 D4 -0.53272 0.00001 -0.00468 0.00004 -0.00464 -0.53736 D5 1.47740 -0.00001 -0.00521 0.00001 -0.00520 1.47220 D6 1.50861 -0.00001 -0.00545 -0.00016 -0.00561 1.50301 D7 -2.60594 -0.00001 -0.00519 -0.00005 -0.00524 -2.61118 D8 -0.59582 -0.00002 -0.00572 -0.00009 -0.00581 -0.60163 D9 -0.94337 -0.00000 -0.00096 -0.00008 -0.00104 -0.94441 D10 -3.01012 -0.00001 -0.00102 0.00003 -0.00099 -3.01111 D11 1.12411 -0.00001 -0.00086 -0.00014 -0.00099 1.12311 D12 -3.05377 -0.00000 -0.00079 -0.00018 -0.00097 -3.05474 D13 1.16266 -0.00001 -0.00084 -0.00008 -0.00092 1.16174 D14 -0.98629 -0.00000 -0.00068 -0.00024 -0.00093 -0.98722 D15 1.21775 0.00000 -0.00066 -0.00012 -0.00078 1.21697 D16 -0.84901 0.00000 -0.00072 -0.00001 -0.00073 -0.84974 D17 -2.99796 0.00000 -0.00056 -0.00018 -0.00074 -2.99870 D18 -2.86027 -0.00002 0.00183 -0.00003 0.00181 -2.85846 D19 0.33265 -0.00001 0.00217 0.00010 0.00227 0.33492 D20 -0.73344 0.00000 0.00187 0.00007 0.00194 -0.73149 D21 2.45948 0.00001 0.00221 0.00020 0.00241 2.46189 D22 1.31330 -0.00000 0.00198 -0.00001 0.00198 1.31527 D23 -1.77697 0.00001 0.00232 0.00012 0.00244 -1.77453 Item Value Threshold Converged? Maximum Force 0.000080 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.006716 0.010000 YES RMS Displacement 0.001918 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3553 -DE/DX = 0.0 ! ! R2 R(1,7) 0.971 -DE/DX = -0.0001 ! ! R3 R(2,6) 1.2066 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4582 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0182 -DE/DX = 0.0 ! ! R6 R(3,9) 1.0165 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5391 -DE/DX = 0.0 ! ! R8 R(4,6) 1.5377 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.1088 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0993 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0939 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.1617 -DE/DX = 0.0 ! ! A2 A(4,3,8) 108.8408 -DE/DX = 0.0001 ! ! A3 A(4,3,9) 110.4719 -DE/DX = 0.0 ! ! A4 A(8,3,9) 108.3016 -DE/DX = 0.0 ! ! A5 A(3,4,5) 109.665 -DE/DX = 0.0 ! ! A6 A(3,4,6) 107.9797 -DE/DX = 0.0 ! ! A7 A(3,4,10) 113.307 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.5951 -DE/DX = 0.0 ! ! A9 A(5,4,10) 107.8644 -DE/DX = 0.0 ! ! A10 A(6,4,10) 104.4426 -DE/DX = 0.0 ! ! A11 A(4,5,11) 109.2318 -DE/DX = 0.0 ! ! A12 A(4,5,12) 113.1808 -DE/DX = 0.0 ! ! A13 A(4,5,13) 110.599 -DE/DX = 0.0 ! ! A14 A(11,5,12) 106.4624 -DE/DX = 0.0 ! ! A15 A(11,5,13) 107.7739 -DE/DX = 0.0 ! ! A16 A(12,5,13) 109.3753 -DE/DX = 0.0 ! ! A17 A(1,6,2) 120.1002 -DE/DX = 0.0 ! ! A18 A(1,6,4) 116.6119 -DE/DX = 0.0 ! ! A19 A(2,6,4) 123.2226 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) -177.9982 -DE/DX = 0.0 ! ! D2 D(7,1,6,4) 4.8452 -DE/DX = 0.0 ! ! D3 D(8,3,4,5) -154.7761 -DE/DX = 0.0 ! ! D4 D(8,3,4,6) -30.5224 -DE/DX = 0.0 ! ! D5 D(8,3,4,10) 84.6488 -DE/DX = 0.0 ! ! D6 D(9,3,4,5) 86.437 -DE/DX = 0.0 ! ! D7 D(9,3,4,6) -149.3093 -DE/DX = 0.0 ! ! D8 D(9,3,4,10) -34.1381 -DE/DX = 0.0 ! ! D9 D(3,4,5,11) -54.0509 -DE/DX = 0.0 ! ! D10 D(3,4,5,12) -172.4674 -DE/DX = 0.0 ! ! D11 D(3,4,5,13) 64.4065 -DE/DX = 0.0 ! ! D12 D(6,4,5,11) -174.9678 -DE/DX = 0.0 ! ! D13 D(6,4,5,12) 66.6157 -DE/DX = 0.0 ! ! D14 D(6,4,5,13) -56.5104 -DE/DX = 0.0 ! ! D15 D(10,4,5,11) 69.772 -DE/DX = 0.0 ! ! D16 D(10,4,5,12) -48.6445 -DE/DX = 0.0 ! ! D17 D(10,4,5,13) -171.7705 -DE/DX = 0.0 ! ! D18 D(3,4,6,1) -163.8813 -DE/DX = 0.0 ! ! D19 D(3,4,6,2) 19.0594 -DE/DX = 0.0 ! ! D20 D(5,4,6,1) -42.0228 -DE/DX = 0.0 ! ! D21 D(5,4,6,2) 140.9179 -DE/DX = 0.0 ! ! D22 D(10,4,6,1) 75.2463 -DE/DX = 0.0 ! ! D23 D(10,4,6,2) -101.813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221039 0.000000 3 N 3.654470 2.704231 0.000000 4 C 2.463448 2.419400 1.458227 0.000000 5 C 2.922445 3.625112 2.450644 1.539065 0.000000 6 C 1.355325 1.206584 2.423902 1.537710 2.574464 7 H 0.971017 3.014962 3.794106 2.425357 2.431811 8 H 3.748782 2.207793 1.018234 2.030330 3.296826 9 H 4.445569 3.578772 1.016491 2.048543 2.876191 10 H 2.796706 2.956818 2.152972 1.108788 2.155255 11 H 3.975931 4.470876 2.645925 2.162477 1.094479 12 H 2.782027 4.108587 3.423731 2.215633 1.099263 13 H 3.115284 3.707212 2.747691 2.179436 1.093883 6 7 8 9 10 6 C 0.000000 7 H 1.920152 0.000000 8 H 2.398942 4.125114 0.000000 9 H 3.267783 4.472248 1.649270 0.000000 10 H 2.108186 2.653841 2.595492 2.326382 0.000000 11 H 3.504347 3.451108 3.633649 2.700591 2.538465 12 H 2.927541 1.989351 4.187239 3.808270 2.463849 13 H 2.809003 2.757237 3.515305 3.362659 3.070357 11 12 13 11 H 0.000000 12 H 1.757316 0.000000 13 H 1.767881 1.789639 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.564468 1.010091 0.069765 2 8 0 -1.363993 -1.184271 -0.208808 3 7 0 1.337738 -1.204725 -0.094372 4 6 0 0.663668 0.002713 0.368390 5 6 0 1.330403 1.240448 -0.257866 6 6 0 -0.830658 -0.128714 0.030354 7 1 0 -0.989142 1.773174 0.241750 8 1 0 0.686431 -1.985639 -0.041709 9 1 0 2.136737 -1.414979 0.497784 10 1 0 0.688318 0.123996 1.470249 11 1 0 2.404359 1.216249 -0.048299 12 1 0 0.954298 2.188527 0.152099 13 1 0 1.202038 1.238499 -1.344190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9390857 3.3555094 2.1265644 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20149 -19.14011 -14.31795 -10.32263 -10.24371 Alpha occ. eigenvalues -- -10.20070 -1.10569 -1.02421 -0.89537 -0.75799 Alpha occ. eigenvalues -- -0.66385 -0.61218 -0.53590 -0.50024 -0.46585 Alpha occ. eigenvalues -- -0.45379 -0.43170 -0.40912 -0.39390 -0.38966 Alpha occ. eigenvalues -- -0.36884 -0.31984 -0.27787 -0.24357 Alpha virt. eigenvalues -- 0.00480 0.04410 0.09260 0.13369 0.13440 Alpha virt. eigenvalues -- 0.14696 0.16900 0.17518 0.20232 0.23217 Alpha virt. eigenvalues -- 0.26244 0.33571 0.37417 0.50651 0.52774 Alpha virt. eigenvalues -- 0.55074 0.55763 0.60090 0.62731 0.67368 Alpha virt. eigenvalues -- 0.69312 0.71939 0.73819 0.74750 0.77256 Alpha virt. eigenvalues -- 0.83752 0.84903 0.87419 0.88950 0.90128 Alpha virt. eigenvalues -- 0.92987 0.94069 0.94863 0.95720 1.00601 Alpha virt. eigenvalues -- 1.03987 1.06459 1.07781 1.16152 1.26781 Alpha virt. eigenvalues -- 1.30651 1.38138 1.42034 1.46044 1.50557 Alpha virt. eigenvalues -- 1.61086 1.65857 1.72625 1.76102 1.78647 Alpha virt. eigenvalues -- 1.79576 1.81551 1.84821 1.88791 1.92572 Alpha virt. eigenvalues -- 1.98434 2.00092 2.03791 2.09899 2.13580 Alpha virt. eigenvalues -- 2.19185 2.28865 2.30215 2.38869 2.42598 Alpha virt. eigenvalues -- 2.48757 2.51639 2.59288 2.63432 2.64505 Alpha virt. eigenvalues -- 2.76190 2.86843 2.99273 3.08867 3.77317 Alpha virt. eigenvalues -- 3.88935 4.10393 4.23867 4.31211 4.56226 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.567135 2 O -0.446956 3 N -0.723687 4 C -0.078762 5 C -0.451930 6 C 0.609188 7 H 0.414637 8 H 0.328851 9 H 0.298442 10 H 0.147792 11 H 0.165963 12 H 0.122812 13 H 0.180785 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.152498 2 O -0.446956 3 N -0.096394 4 C 0.069030 5 C 0.017630 6 C 0.609188 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 583.9161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7471 Y= 2.3852 Z= 2.0706 Tot= 4.1861 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H7N1O2\MILO\05-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\DL_Alanine_4590\\0,1\O,1.4688590454, 0.8557008262,-0.763505117\O,0.5224149127,1.2574174138,1.20522123\N,-1. 3750744583,-0.6542861004,0.9648276849\C,-0.2512742972,-0.7152778381,0. 0375851629\C,-0.7735678185,-0.9079755092,-1.3972663205\C,0.585786302,0 .5614399598,0.2216337931\H,1.3762129285,0.2244960042,-1.4955374978\H,- 1.0919369679,-0.1302058826,1.7906444704\H,-1.6456852297,-1.5893741565, 1.2574622761\H,0.4539569899,-1.5423264385,0.2567908014\H,-1.4298959986 ,-1.7833065279,-1.4274987101\H,0.026659873,-1.0932516903,-2.12780621\H ,-1.3596471701,-0.040094201,-1.7132936412\\Version=IA64L-G03RevC.02\St ate=1-A\HF=-323.727409\RMSD=6.685e-09\RMSF=3.754e-05\Dipole=-0.0083056 ,-1.4627719,-0.7566892\PG=C01 [X(C3H7N1O2)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 3 minutes 52.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 14:30:00 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20838.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23645. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- DL_Alanine_4590 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,1.4688590454,0.8557008262,-0.763505117 O,0,0.5224149127,1.2574174138,1.20522123 N,0,-1.3750744583,-0.6542861004,0.9648276849 C,0,-0.2512742972,-0.7152778381,0.0375851629 C,0,-0.7735678185,-0.9079755092,-1.3972663205 C,0,0.585786302,0.5614399598,0.2216337931 H,0,1.3762129285,0.2244960042,-1.4955374978 H,0,-1.0919369679,-0.1302058826,1.7906444704 H,0,-1.6456852297,-1.5893741565,1.2574622761 H,0,0.4539569899,-1.5423264385,0.2567908014 H,0,-1.4298959986,-1.7833065279,-1.4274987101 H,0,0.026659873,-1.0932516903,-2.12780621 H,0,-1.3596471701,-0.040094201,-1.7132936412 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221039 0.000000 3 N 3.654470 2.704231 0.000000 4 C 2.463448 2.419400 1.458227 0.000000 5 C 2.922445 3.625112 2.450644 1.539065 0.000000 6 C 1.355325 1.206584 2.423902 1.537710 2.574464 7 H 0.971017 3.014962 3.794106 2.425357 2.431811 8 H 3.748782 2.207793 1.018234 2.030330 3.296826 9 H 4.445569 3.578772 1.016491 2.048543 2.876191 10 H 2.796706 2.956818 2.152972 1.108788 2.155255 11 H 3.975931 4.470876 2.645925 2.162477 1.094479 12 H 2.782027 4.108587 3.423731 2.215633 1.099263 13 H 3.115284 3.707212 2.747691 2.179436 1.093883 6 7 8 9 10 6 C 0.000000 7 H 1.920152 0.000000 8 H 2.398942 4.125114 0.000000 9 H 3.267783 4.472248 1.649270 0.000000 10 H 2.108186 2.653841 2.595492 2.326382 0.000000 11 H 3.504347 3.451108 3.633649 2.700591 2.538465 12 H 2.927541 1.989351 4.187239 3.808270 2.463849 13 H 2.809003 2.757237 3.515305 3.362659 3.070357 11 12 13 11 H 0.000000 12 H 1.757316 0.000000 13 H 1.767881 1.789639 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.564468 1.010091 0.069765 2 8 0 -1.363993 -1.184271 -0.208808 3 7 0 1.337738 -1.204725 -0.094372 4 6 0 0.663668 0.002713 0.368390 5 6 0 1.330403 1.240448 -0.257866 6 6 0 -0.830658 -0.128714 0.030354 7 1 0 -0.989142 1.773174 0.241750 8 1 0 0.686431 -1.985639 -0.041709 9 1 0 2.136737 -1.414979 0.497784 10 1 0 0.688318 0.123996 1.470249 11 1 0 2.404359 1.216249 -0.048299 12 1 0 0.954298 2.188527 0.152099 13 1 0 1.202038 1.238499 -1.344190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9390857 3.3555094 2.1265644 89 basis functions, 132 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0016634337 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RPBE+HF-PBE) = -321.622010631 A.U. after 12 cycles Convg = 0.1546D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 169.6352 Anisotropy = 149.0441 XX= 157.8862 YX= -93.3470 ZX= -22.6404 XY= -144.4880 YY= 93.3401 ZY= -35.3687 XZ= -46.2976 YZ= -27.4079 ZZ= 257.6794 Eigenvalues: -5.6064 245.5140 268.9980 2 O Isotropic = -59.8074 Anisotropy = 628.3558 XX= -153.2004 YX= 21.6590 ZX= -88.2722 XY= 12.8522 YY= -348.3275 ZY= -93.7751 XZ= -105.8116 YZ= -129.0638 ZZ= 322.1057 Eigenvalues: -366.3711 -172.1476 359.0965 3 N Isotropic = 245.8112 Anisotropy = 32.5745 XX= 266.4104 YX= -15.7836 ZX= 6.4546 XY= 9.2411 YY= 254.6760 ZY= 9.9122 XZ= -3.1589 YZ= 24.9992 ZZ= 216.3471 Eigenvalues: 209.4590 260.4470 267.5275 4 C Isotropic = 159.7012 Anisotropy = 30.2286 XX= 166.5658 YX= -16.6602 ZX= -9.5309 XY= -11.4418 YY= 163.9435 ZY= -0.3563 XZ= -5.3528 YZ= -4.7046 ZZ= 148.5943 Eigenvalues: 142.6345 156.6155 179.8536 5 C Isotropic = 185.5630 Anisotropy = 27.0616 XX= 179.8830 YX= 7.2343 ZX= -8.7870 XY= 0.5265 YY= 199.3370 ZY= -6.4925 XZ= -10.4419 YZ= -8.3371 ZZ= 177.4690 Eigenvalues: 168.6613 184.4236 203.6041 6 C Isotropic = 52.4431 Anisotropy = 80.1608 XX= 5.4210 YX= 53.1314 ZX= -11.1750 XY= 62.0230 YY= 47.8902 ZY= 1.8243 XZ= -8.4844 YZ= -0.0629 ZZ= 104.0180 Eigenvalues: -35.2403 86.6860 105.8836 7 H Isotropic = 25.8335 Anisotropy = 6.2555 XX= 27.9983 YX= 1.7587 ZX= -0.3191 XY= -1.9242 YY= 29.9200 ZY= 0.3647 XZ= -0.5848 YZ= 1.4193 ZZ= 19.5821 Eigenvalues: 19.4826 28.0140 30.0038 8 H Isotropic = 30.2821 Anisotropy = 15.5340 XX= 31.8640 YX= 4.4875 ZX= 0.6869 XY= 6.0131 YY= 37.4334 ZY= 0.9607 XZ= 2.0246 YZ= -0.4002 ZZ= 21.5490 Eigenvalues: 21.3623 28.8460 40.6382 9 H Isotropic = 32.1773 Anisotropy = 15.6300 XX= 37.6460 YX= -3.7507 ZX= 7.1943 XY= -4.9812 YY= 31.3568 ZY= -0.7867 XZ= 5.9344 YZ= -1.3540 ZZ= 27.5290 Eigenvalues: 24.1461 29.7885 42.5973 10 H Isotropic = 28.6009 Anisotropy = 8.1107 XX= 24.7234 YX= -0.8146 ZX= -1.4564 XY= -1.3488 YY= 27.3227 ZY= 0.9811 XZ= -0.0648 YZ= 1.0694 ZZ= 33.7566 Eigenvalues: 24.3172 27.4774 34.0080 11 H Isotropic = 30.3773 Anisotropy = 9.7574 XX= 36.1866 YX= 2.1555 ZX= 1.2132 XY= 2.3579 YY= 29.1963 ZY= -0.7386 XZ= 0.2867 YZ= -0.2440 ZZ= 25.7489 Eigenvalues: 25.5618 28.6878 36.8822 12 H Isotropic = 31.1276 Anisotropy = 9.8746 XX= 29.2139 YX= 0.0780 ZX= -0.9588 XY= -1.0536 YY= 37.2242 ZY= 2.4510 XZ= -0.9123 YZ= 1.8637 ZZ= 26.9447 Eigenvalues: 26.2777 29.3944 37.7107 13 H Isotropic = 30.2436 Anisotropy = 9.5096 XX= 27.2854 YX= 0.6079 ZX= -0.8896 XY= 1.1353 YY= 27.8884 ZY= -3.1558 XZ= -0.8894 YZ= -2.3718 ZZ= 35.5571 Eigenvalues: 26.5161 27.6314 36.5834 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16510 -19.11080 -14.29438 -10.31190 -10.23232 Alpha occ. eigenvalues -- -10.18961 -1.14445 -1.06495 -0.92372 -0.78118 Alpha occ. eigenvalues -- -0.68374 -0.62761 -0.55182 -0.51587 -0.47534 Alpha occ. eigenvalues -- -0.45848 -0.44208 -0.41526 -0.40140 -0.39898 Alpha occ. eigenvalues -- -0.37135 -0.31957 -0.28228 -0.23702 Alpha virt. eigenvalues -- 0.02010 0.07789 0.13107 0.16162 0.17129 Alpha virt. eigenvalues -- 0.18188 0.20667 0.21243 0.22685 0.26440 Alpha virt. eigenvalues -- 0.30207 0.38677 0.44174 0.67224 0.71773 Alpha virt. eigenvalues -- 0.72927 0.74840 0.77318 0.79286 0.83423 Alpha virt. eigenvalues -- 0.91444 0.93588 0.94867 1.00861 1.02589 Alpha virt. eigenvalues -- 1.05374 1.07765 1.09599 1.10061 1.23429 Alpha virt. eigenvalues -- 1.27087 1.31150 1.40554 1.45553 1.55614 Alpha virt. eigenvalues -- 1.60378 1.62785 1.69831 1.73730 1.84133 Alpha virt. eigenvalues -- 1.95521 1.98536 2.00316 2.04290 2.06124 Alpha virt. eigenvalues -- 2.08379 2.17153 2.21533 2.26419 2.29144 Alpha virt. eigenvalues -- 2.31365 2.35676 2.41187 2.46403 2.55745 Alpha virt. eigenvalues -- 2.59554 2.66841 2.68791 2.73408 2.79406 Alpha virt. eigenvalues -- 2.91363 2.96820 3.04472 3.17661 3.43627 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.462700 2 O -0.480261 3 N -0.495323 4 C -0.222534 5 C -0.377140 6 C 0.713074 7 H 0.279712 8 H 0.211938 9 H 0.192093 10 H 0.179758 11 H 0.171878 12 H 0.106784 13 H 0.182721 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.182988 2 O -0.480261 3 N -0.091292 4 C -0.042775 5 C 0.084243 6 C 0.713074 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 583.8383 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8354 Y= 2.3563 Z= 2.1375 Tot= 4.2615 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H7N1O2\MILO\05-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\DL_Alanine_4590\\0,1\ O,0,1.4688590454,0.8557008262,-0.763505117\O,0,0.5224149127,1.25741741 38,1.20522123\N,0,-1.3750744583,-0.6542861004,0.9648276849\C,0,-0.2512 742972,-0.7152778381,0.0375851629\C,0,-0.7735678185,-0.9079755092,-1.3 972663205\C,0,0.585786302,0.5614399598,0.2216337931\H,0,1.3762129285,0 .2244960042,-1.4955374978\H,0,-1.0919369679,-0.1302058826,1.7906444704 \H,0,-1.6456852297,-1.5893741565,1.2574622761\H,0,0.4539569899,-1.5423 264385,0.2567908014\H,0,-1.4298959986,-1.7833065279,-1.4274987101\H,0, 0.026659873,-1.0932516903,-2.12780621\H,0,-1.3596471701,-0.040094201,- 1.7132936412\\Version=IA64L-G03RevC.02\State=1-A\HF=-321.6220106\RMSD= 1.546e-09\Dipole=-0.0203324,-1.5035156,-0.7416591\PG=C01 [X(C3H7N1O2)] \\@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 14:30:14 2006.