Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11029.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11030. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------- N_acetyl_L_alanine_150408 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.1426 0.124 1.1623 C 0.5617 -0.4668 -0.154 C 0.9606 -1.8643 -0.2842 O 2.1413 -2.1612 -0.4046 O 0.1728 -2.8059 -0.2695 N -0.8283 -0.2821 -0.2485 C -1.5315 0.8095 -0.3485 O -2.7422 0.647 -0.2971 C -1.0628 2.1744 -0.4945 H 2.2346 0.1082 1.149 H 0.7977 -0.4369 2.0339 H 0.8515 1.1637 1.3091 H 1.0138 0.0516 -1.0056 H -1.3365 -1.0681 -0.2212 H -1.5801 2.6756 -1.3147 H -1.2601 2.725 0.4274 H 0.0041 2.243 -0.7049 H 0.4607 -3.6366 -0.3346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5554 estimate D2E/DX2 ! ! R2 R(1,10) 1.0922 estimate D2E/DX2 ! ! R3 R(1,11) 1.0924 estimate D2E/DX2 ! ! R4 R(1,12) 1.0896 estimate D2E/DX2 ! ! R5 R(2,3) 1.4591 estimate D2E/DX2 ! ! R6 R(2,6) 1.4054 estimate D2E/DX2 ! ! R7 R(2,13) 1.0947 estimate D2E/DX2 ! ! R8 R(3,4) 1.2234 estimate D2E/DX2 ! ! R9 R(3,5) 1.2278 estimate D2E/DX2 ! ! R10 R(5,18) 0.8816 estimate D2E/DX2 ! ! R11 R(6,7) 1.3023 estimate D2E/DX2 ! ! R12 R(6,14) 0.9364 estimate D2E/DX2 ! ! R13 R(7,8) 1.2226 estimate D2E/DX2 ! ! R14 R(7,9) 1.4505 estimate D2E/DX2 ! ! R15 R(9,15) 1.0916 estimate D2E/DX2 ! ! R16 R(9,16) 1.0918 estimate D2E/DX2 ! ! R17 R(9,17) 1.0896 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.9539 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.2416 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.1286 estimate D2E/DX2 ! ! A4 A(10,1,11) 108.5402 estimate D2E/DX2 ! ! A5 A(10,1,12) 106.4127 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.3436 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.7073 estimate D2E/DX2 ! ! A8 A(1,2,6) 112.1094 estimate D2E/DX2 ! ! A9 A(1,2,13) 108.9196 estimate D2E/DX2 ! ! A10 A(3,2,6) 112.9704 estimate D2E/DX2 ! ! A11 A(3,2,13) 105.7377 estimate D2E/DX2 ! ! A12 A(6,2,13) 107.0929 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.335 estimate D2E/DX2 ! ! A14 A(2,3,5) 123.9199 estimate D2E/DX2 ! ! A15 A(4,3,5) 115.7415 estimate D2E/DX2 ! ! A16 A(3,5,18) 120.8118 estimate D2E/DX2 ! ! A17 A(2,6,7) 130.493 estimate D2E/DX2 ! ! A18 A(2,6,14) 115.1194 estimate D2E/DX2 ! ! A19 A(7,6,14) 114.3787 estimate D2E/DX2 ! ! A20 A(6,7,8) 114.8377 estimate D2E/DX2 ! ! A21 A(6,7,9) 128.4605 estimate D2E/DX2 ! ! A22 A(8,7,9) 116.697 estimate D2E/DX2 ! ! A23 A(7,9,15) 110.7663 estimate D2E/DX2 ! ! A24 A(7,9,16) 109.3395 estimate D2E/DX2 ! ! A25 A(7,9,17) 113.2706 estimate D2E/DX2 ! ! A26 A(15,9,16) 108.4984 estimate D2E/DX2 ! ! A27 A(15,9,17) 106.8596 estimate D2E/DX2 ! ! A28 A(16,9,17) 107.9536 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 62.2858 estimate D2E/DX2 ! ! D2 D(10,1,2,6) -171.3472 estimate D2E/DX2 ! ! D3 D(10,1,2,13) -53.0129 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -58.6554 estimate D2E/DX2 ! ! D5 D(11,1,2,6) 67.7116 estimate D2E/DX2 ! ! D6 D(11,1,2,13) -173.9541 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -178.8758 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -52.5088 estimate D2E/DX2 ! ! D9 D(12,1,2,13) 65.8255 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -64.0707 estimate D2E/DX2 ! ! D11 D(1,2,3,5) 115.2014 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 170.0519 estimate D2E/DX2 ! ! D13 D(6,2,3,5) -10.6759 estimate D2E/DX2 ! ! D14 D(13,2,3,4) 53.2368 estimate D2E/DX2 ! ! D15 D(13,2,3,5) -127.491 estimate D2E/DX2 ! ! D16 D(1,2,6,7) 65.1455 estimate D2E/DX2 ! ! D17 D(1,2,6,14) -113.6944 estimate D2E/DX2 ! ! D18 D(3,2,6,7) -170.2769 estimate D2E/DX2 ! ! D19 D(3,2,6,14) 10.8832 estimate D2E/DX2 ! ! D20 D(13,2,6,7) -54.2656 estimate D2E/DX2 ! ! D21 D(13,2,6,14) 126.8945 estimate D2E/DX2 ! ! D22 D(2,3,5,18) -178.7059 estimate D2E/DX2 ! ! D23 D(4,3,5,18) 0.5967 estimate D2E/DX2 ! ! D24 D(2,6,7,8) -173.9768 estimate D2E/DX2 ! ! D25 D(2,6,7,9) 5.1984 estimate D2E/DX2 ! ! D26 D(14,6,7,8) 4.87 estimate D2E/DX2 ! ! D27 D(14,6,7,9) -175.9548 estimate D2E/DX2 ! ! D28 D(6,7,9,15) 130.7483 estimate D2E/DX2 ! ! D29 D(6,7,9,16) -109.7336 estimate D2E/DX2 ! ! D30 D(6,7,9,17) 10.7006 estimate D2E/DX2 ! ! D31 D(8,7,9,15) -50.0896 estimate D2E/DX2 ! ! D32 D(8,7,9,16) 69.4285 estimate D2E/DX2 ! ! D33 D(8,7,9,17) -170.1373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 88 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555357 0.000000 3 C 2.465527 1.459137 0.000000 4 O 2.945287 2.330006 1.223396 0.000000 5 O 3.402187 2.374020 1.227785 2.075785 0.000000 6 N 2.457584 1.405398 2.388471 3.517657 2.715181 7 C 3.146941 2.459321 3.655667 4.724158 3.997749 8 O 4.182708 3.489525 4.474095 5.634369 4.518905 9 C 3.436992 3.119436 4.522109 5.391824 5.136217 10 H 1.092195 2.197050 2.750981 2.751827 3.841242 11 H 1.092360 2.200794 2.727195 3.274867 3.362783 12 H 1.089617 2.209791 3.423345 3.956679 4.325545 13 H 2.172929 1.094694 2.047906 2.555179 3.068294 14 H 3.079141 1.992295 2.431989 3.650150 2.302231 15 H 4.478760 3.976080 5.303563 6.170230 5.849098 16 H 3.616386 3.720829 5.147772 6.011381 5.755843 17 H 3.045124 2.820891 4.238136 4.904567 5.070446 18 H 4.104608 3.176547 1.842142 2.237436 0.881582 6 7 8 9 10 6 N 0.000000 7 C 1.302337 0.000000 8 O 2.128051 1.222638 0.000000 9 C 2.479899 1.450499 2.278662 0.000000 10 H 3.389203 4.113130 5.210571 4.224112 0.000000 11 H 2.806633 3.557319 4.374848 4.083277 1.773376 12 H 2.708908 2.924343 3.970080 2.817629 1.747191 13 H 2.019378 2.735826 3.868334 3.013266 2.477066 14 H 0.936381 1.891986 2.218856 3.265488 4.001735 15 H 3.232642 2.101959 2.549746 1.091572 5.216637 16 H 3.112225 2.084423 2.653225 1.091782 4.425074 17 H 2.697651 2.130730 3.202449 1.089610 3.601312 18 H 3.594663 4.872049 5.348757 6.009521 4.401286 11 12 13 14 15 11 H 0.000000 12 H 1.757882 0.000000 13 H 3.086080 2.573119 0.000000 14 H 3.168391 3.479956 2.718993 0.000000 15 H 5.153126 3.883664 3.702599 3.907732 0.000000 16 H 4.100365 2.770182 3.790934 3.848912 1.771935 17 H 3.913143 2.437041 2.431491 3.604796 1.751767 18 H 3.995177 5.088944 3.789324 3.136874 6.705917 16 17 18 16 H 0.000000 17 H 1.764264 0.000000 18 H 6.634135 5.908917 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460301 1.608628 0.838895 2 6 0 0.483367 0.434080 -0.180438 3 6 0 1.800329 -0.194157 -0.177528 4 8 0 2.786142 0.435640 -0.535616 5 8 0 2.007513 -1.349481 0.182690 6 7 0 -0.560805 -0.479911 0.041983 7 6 0 -1.850789 -0.330524 -0.056530 8 8 0 -2.509008 -1.290695 0.317187 9 6 0 -2.591804 0.822231 -0.531926 10 1 0 1.178839 2.382323 0.559627 11 1 0 0.697358 1.262159 1.847366 12 1 0 -0.513894 2.094694 0.883051 13 1 0 0.348833 0.837002 -1.189353 14 1 0 -0.290542 -1.332174 0.320215 15 1 0 -3.339685 0.524430 -1.269162 16 1 0 -3.103255 1.295113 0.308780 17 1 0 -1.961320 1.573268 -1.006987 18 1 0 2.823694 -1.682700 0.183652 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2758704 0.9657967 0.8134029 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.7059568174 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.336006066 A.U. after 15 cycles Convg = 0.6477D-08 -V/T = 2.0063 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22060 -19.12265 -19.08397 -14.35305 -10.32877 Alpha occ. eigenvalues -- -10.27403 -10.25510 -10.19951 -10.19145 -1.18592 Alpha occ. eigenvalues -- -1.04076 -1.01546 -0.94718 -0.79727 -0.75687 Alpha occ. eigenvalues -- -0.73234 -0.66857 -0.60815 -0.56564 -0.51726 Alpha occ. eigenvalues -- -0.49795 -0.48365 -0.46714 -0.45260 -0.43003 Alpha occ. eigenvalues -- -0.41641 -0.40820 -0.39914 -0.38307 -0.37182 Alpha occ. eigenvalues -- -0.35685 -0.31642 -0.27332 -0.24514 -0.23088 Alpha virt. eigenvalues -- -0.00072 0.03152 0.06646 0.09018 0.11793 Alpha virt. eigenvalues -- 0.13273 0.14598 0.15312 0.17194 0.18113 Alpha virt. eigenvalues -- 0.18292 0.21299 0.22958 0.24570 0.27309 Alpha virt. eigenvalues -- 0.30804 0.36103 0.40446 0.41407 0.49274 Alpha virt. eigenvalues -- 0.50284 0.51284 0.56487 0.57271 0.59540 Alpha virt. eigenvalues -- 0.60357 0.62496 0.63661 0.64876 0.67654 Alpha virt. eigenvalues -- 0.70075 0.70954 0.73707 0.76248 0.77899 Alpha virt. eigenvalues -- 0.79744 0.82641 0.85612 0.86350 0.87228 Alpha virt. eigenvalues -- 0.87810 0.90466 0.91424 0.92312 0.93729 Alpha virt. eigenvalues -- 0.93844 0.96773 0.97017 0.99498 1.00330 Alpha virt. eigenvalues -- 1.03970 1.06233 1.07937 1.09779 1.11602 Alpha virt. eigenvalues -- 1.18784 1.21006 1.25693 1.31118 1.35524 Alpha virt. eigenvalues -- 1.39159 1.41870 1.46313 1.47672 1.53759 Alpha virt. eigenvalues -- 1.60457 1.64330 1.67395 1.70419 1.76276 Alpha virt. eigenvalues -- 1.77644 1.78914 1.81791 1.83791 1.84543 Alpha virt. eigenvalues -- 1.86786 1.88416 1.91341 1.92476 1.94134 Alpha virt. eigenvalues -- 1.97479 2.01638 2.07578 2.08672 2.10355 Alpha virt. eigenvalues -- 2.14764 2.20811 2.22275 2.23033 2.25469 Alpha virt. eigenvalues -- 2.27275 2.31080 2.33676 2.42047 2.45732 Alpha virt. eigenvalues -- 2.54751 2.57179 2.61705 2.66165 2.67433 Alpha virt. eigenvalues -- 2.72679 2.75743 2.83270 2.94137 2.95772 Alpha virt. eigenvalues -- 2.99032 3.12184 3.15812 3.30019 3.91475 Alpha virt. eigenvalues -- 4.00073 4.04636 4.16795 4.19634 4.28884 Alpha virt. eigenvalues -- 4.31118 4.52931 4.66313 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.453826 2 C -0.029923 3 C 0.537089 4 O -0.505801 5 O -0.481989 6 N -0.561698 7 C 0.569449 8 O -0.529199 9 C -0.531101 10 H 0.181865 11 H 0.161576 12 H 0.163413 13 H 0.188671 14 H 0.338706 15 H 0.197034 16 H 0.192113 17 H 0.140325 18 H 0.423298 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053028 2 C 0.158747 3 C 0.537089 4 O -0.505801 5 O -0.058691 6 N -0.222992 7 C 0.569449 8 O -0.529199 9 C -0.001631 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1398.4873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5380 Y= 0.9574 Z= 0.0275 Tot= 1.8119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.138831498 RMS 0.028332636 Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01306 0.01421 0.01620 0.01931 Eigenvalues --- 0.02035 0.02162 0.02984 0.03970 0.04499 Eigenvalues --- 0.05311 0.05369 0.05389 0.06980 0.07417 Eigenvalues --- 0.07752 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17691 Eigenvalues --- 0.19193 0.22001 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.27201 0.34276 0.34541 0.34560 Eigenvalues --- 0.34608 0.34632 0.34857 0.34858 0.37073 Eigenvalues --- 0.38180 0.44737 0.60880 0.66548 0.76439 Eigenvalues --- 0.92016 0.93894 0.942241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=7.710D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.879D-01. Angle between NR and scaled steps= 42.59 degrees. Angle between quadratic step and forces= 19.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04725236 RMS(Int)= 0.00118074 Iteration 2 RMS(Cart)= 0.00273501 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00002921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93920 -0.00444 0.00000 -0.00794 -0.00794 2.93126 R2 2.06395 0.00097 0.00000 0.00153 0.00153 2.06548 R3 2.06426 0.00198 0.00000 0.00312 0.00312 2.06738 R4 2.05908 0.00260 0.00000 0.00408 0.00408 2.06316 R5 2.75737 0.03384 0.00000 0.05138 0.05138 2.80874 R6 2.65582 0.04818 0.00000 0.06552 0.06552 2.72133 R7 2.06867 0.00315 0.00000 0.00499 0.00499 2.07366 R8 2.31188 0.02052 0.00000 0.01672 0.01672 2.32861 R9 2.32018 0.13883 0.00000 0.11492 0.11492 2.43509 R10 1.66595 0.11452 0.00000 0.10883 0.10883 1.77477 R11 2.46106 0.07580 0.00000 0.07950 0.07950 2.54056 R12 1.76950 0.08596 0.00000 0.09586 0.09586 1.86536 R13 2.31045 0.03613 0.00000 0.02937 0.02937 2.33982 R14 2.74105 0.04179 0.00000 0.06240 0.06240 2.80344 R15 2.06277 -0.00007 0.00000 -0.00011 -0.00011 2.06266 R16 2.06317 0.00173 0.00000 0.00273 0.00273 2.06590 R17 2.05906 0.00663 0.00000 0.01042 0.01042 2.06949 A1 1.93651 -0.00183 0.00000 -0.00388 -0.00390 1.93261 A2 1.94153 -0.00160 0.00000 -0.00389 -0.00391 1.93762 A3 1.95701 -0.00635 0.00000 -0.01408 -0.01412 1.94290 A4 1.89438 0.00148 0.00000 0.00312 0.00311 1.89750 A5 1.85725 0.00536 0.00000 0.01254 0.01252 1.86977 A6 1.87350 0.00359 0.00000 0.00763 0.00759 1.88109 A7 1.91475 -0.00196 0.00000 -0.00534 -0.00534 1.90941 A8 1.95668 0.00466 0.00000 0.01011 0.01008 1.96676 A9 1.90101 -0.00321 0.00000 -0.00766 -0.00776 1.89325 A10 1.97171 -0.00383 0.00000 -0.00847 -0.00843 1.96327 A11 1.84547 -0.00042 0.00000 -0.00267 -0.00269 1.84278 A12 1.86912 0.00457 0.00000 0.01363 0.01364 1.88276 A13 2.10024 -0.00581 0.00000 -0.01080 -0.01080 2.08944 A14 2.16281 -0.04954 0.00000 -0.09210 -0.09210 2.07071 A15 2.02007 0.05535 0.00000 0.10288 0.10288 2.12295 A16 2.10856 -0.03181 0.00000 -0.07101 -0.07101 2.03755 A17 2.27753 -0.00415 0.00000 -0.00817 -0.00817 2.26936 A18 2.00921 0.00917 0.00000 0.01992 0.01992 2.02914 A19 1.99629 -0.00502 0.00000 -0.01176 -0.01176 1.98453 A20 2.00430 0.03216 0.00000 0.05979 0.05979 2.06408 A21 2.24206 -0.04269 0.00000 -0.07936 -0.07936 2.16270 A22 2.03675 0.01055 0.00000 0.01961 0.01961 2.05636 A23 1.93324 -0.00727 0.00000 -0.01654 -0.01654 1.91670 A24 1.90833 -0.00006 0.00000 -0.00053 -0.00058 1.90775 A25 1.97695 0.00709 0.00000 0.01654 0.01656 1.99350 A26 1.89365 0.00010 0.00000 -0.00121 -0.00128 1.89237 A27 1.86505 0.00209 0.00000 0.00538 0.00544 1.87049 A28 1.88415 -0.00202 0.00000 -0.00388 -0.00391 1.88024 D1 1.08709 -0.00105 0.00000 -0.00385 -0.00383 1.08327 D2 -2.99057 -0.00410 0.00000 -0.01154 -0.01153 -3.00210 D3 -0.92525 0.00232 0.00000 0.00655 0.00652 -0.91873 D4 -1.02373 -0.00060 0.00000 -0.00252 -0.00249 -1.02622 D5 1.18179 -0.00365 0.00000 -0.01021 -0.01019 1.17160 D6 -3.03607 0.00277 0.00000 0.00788 0.00786 -3.02822 D7 -3.12197 0.00030 0.00000 0.00009 0.00011 -3.12186 D8 -0.91645 -0.00276 0.00000 -0.00760 -0.00759 -0.92405 D9 1.14887 0.00366 0.00000 0.01049 0.01045 1.15932 D10 -1.11824 0.00260 0.00000 0.00653 0.00653 -1.11171 D11 2.01064 0.00243 0.00000 0.00587 0.00590 2.01655 D12 2.96797 0.00084 0.00000 0.00371 0.00369 2.97166 D13 -0.18633 0.00067 0.00000 0.00305 0.00306 -0.18327 D14 0.92916 -0.00239 0.00000 -0.00662 -0.00665 0.92251 D15 -2.22514 -0.00256 0.00000 -0.00728 -0.00728 -2.23242 D16 1.13700 0.00227 0.00000 0.00720 0.00725 1.14425 D17 -1.98434 0.00240 0.00000 0.00756 0.00761 -1.97673 D18 -2.97189 0.00035 0.00000 0.00141 0.00142 -2.97047 D19 0.18995 0.00048 0.00000 0.00178 0.00179 0.19173 D20 -0.94711 0.00057 0.00000 0.00199 0.00192 -0.94519 D21 2.21473 0.00070 0.00000 0.00235 0.00229 2.21701 D22 -3.11901 -0.00008 0.00000 -0.00038 -0.00033 -3.11933 D23 0.01041 -0.00060 0.00000 -0.00170 -0.00175 0.00866 D24 -3.03647 -0.00144 0.00000 -0.00461 -0.00463 -3.04109 D25 0.09073 -0.00026 0.00000 -0.00065 -0.00064 0.09009 D26 0.08500 -0.00144 0.00000 -0.00467 -0.00469 0.08031 D27 -3.07099 -0.00025 0.00000 -0.00072 -0.00070 -3.07169 D28 2.28199 0.00165 0.00000 0.00425 0.00421 2.28620 D29 -1.91521 -0.00276 0.00000 -0.00780 -0.00778 -1.92299 D30 0.18676 -0.00070 0.00000 -0.00219 -0.00215 0.18461 D31 -0.87423 0.00299 0.00000 0.00853 0.00847 -0.86576 D32 1.21176 -0.00141 0.00000 -0.00352 -0.00352 1.20824 D33 -2.96946 0.00064 0.00000 0.00209 0.00211 -2.96735 Item Value Threshold Converged? Maximum Force 0.138831 0.002500 NO RMS Force 0.028333 0.001667 NO Maximum Displacement 0.173979 0.010000 NO RMS Displacement 0.047357 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551157 0.000000 3 C 2.479303 1.486324 0.000000 4 O 2.953467 2.354437 1.232245 0.000000 5 O 3.421529 2.388684 1.288596 2.201057 0.000000 6 N 2.490583 1.440068 2.433159 3.568511 2.671751 7 C 3.211864 2.524170 3.739958 4.811828 3.991278 8 O 4.284825 3.600016 4.618121 5.778738 4.565672 9 C 3.418921 3.102694 4.536317 5.392583 5.105287 10 H 1.093004 2.191124 2.753410 2.744559 3.885365 11 H 1.094012 2.195497 2.732237 3.278582 3.364402 12 H 1.091779 2.197615 3.437072 3.965611 4.326189 13 H 2.165415 1.097335 2.071140 2.572528 3.101500 14 H 3.155697 2.075113 2.502460 3.730015 2.233512 15 H 4.458834 3.961908 5.321272 6.170480 5.823896 16 H 3.595193 3.706273 5.166424 6.011606 5.731983 17 H 2.988696 2.758916 4.200078 4.850582 5.010812 18 H 4.164911 3.235237 1.905698 2.366938 0.939170 6 7 8 9 10 6 N 0.000000 7 C 1.344407 0.000000 8 O 2.217429 1.238181 0.000000 9 C 2.496765 1.483519 2.334197 0.000000 10 H 3.423115 4.179234 5.310712 4.196375 0.000000 11 H 2.828115 3.614515 4.481198 4.078383 1.777360 12 H 2.727412 2.967147 4.036914 2.783525 1.757728 13 H 2.061064 2.805141 3.969992 2.987115 2.462071 14 H 0.987108 1.961850 2.336398 3.339498 4.077636 15 H 3.252902 2.119019 2.590005 1.091513 5.181284 16 H 3.136526 2.113856 2.707828 1.093228 4.391025 17 H 2.692462 2.175563 3.264073 1.095125 3.534383 18 H 3.608778 4.922160 5.449288 6.034483 4.478998 11 12 13 14 15 11 H 0.000000 12 H 1.765856 0.000000 13 H 3.080280 2.557687 0.000000 14 H 3.224216 3.546199 2.808541 0.000000 15 H 5.150036 3.845774 3.672990 3.985673 0.000000 16 H 4.098753 2.727927 3.762313 3.931382 1.772243 17 H 3.869571 2.383560 2.360015 3.654715 1.759688 18 H 4.033449 5.138271 3.863210 3.118610 6.735822 16 17 18 16 H 0.000000 17 H 1.767375 0.000000 18 H 6.666651 5.900473 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498783 1.598986 0.867055 2 6 0 0.504956 0.447622 -0.172373 3 6 0 1.844493 -0.196236 -0.188022 4 8 0 2.830825 0.454235 -0.537971 5 8 0 1.942905 -1.426416 0.182724 6 7 0 -0.558813 -0.499242 0.041263 7 6 0 -1.890314 -0.339900 -0.054360 8 8 0 -2.619334 -1.281592 0.284521 9 6 0 -2.542946 0.904220 -0.530874 10 1 0 1.224586 2.369638 0.595094 11 1 0 0.740405 1.226303 1.866849 12 1 0 -0.478995 2.081970 0.918616 13 1 0 0.374450 0.880928 -1.172052 14 1 0 -0.286538 -1.407370 0.316131 15 1 0 -3.290208 0.663108 -1.289073 16 1 0 -3.046617 1.392211 0.307773 17 1 0 -1.854526 1.630935 -0.975015 18 1 0 2.804138 -1.800998 0.180087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1411988 0.9480890 0.7935584 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.0095763193 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.382659782 A.U. after 13 cycles Convg = 0.7789D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.049009306 RMS 0.010248127 Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01307 0.01421 0.01620 0.01993 Eigenvalues --- 0.02049 0.02153 0.02984 0.03970 0.04506 Eigenvalues --- 0.05377 0.05398 0.05457 0.07004 0.07332 Eigenvalues --- 0.07830 0.15716 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.17697 Eigenvalues --- 0.19148 0.21993 0.24320 0.24999 0.25000 Eigenvalues --- 0.27190 0.28190 0.34283 0.34542 0.34561 Eigenvalues --- 0.34606 0.34631 0.34857 0.34889 0.36674 Eigenvalues --- 0.38118 0.45042 0.61105 0.65777 0.73203 Eigenvalues --- 0.86120 0.94079 1.013991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.52600 -0.52600 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.06249246 RMS(Int)= 0.00201411 Iteration 2 RMS(Cart)= 0.00319729 RMS(Int)= 0.00012888 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00012884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93126 -0.00347 -0.00313 -0.00857 -0.01169 2.91957 R2 2.06548 0.00030 0.00060 -0.00002 0.00058 2.06606 R3 2.06738 0.00074 0.00123 0.00035 0.00158 2.06896 R4 2.06316 0.00077 0.00161 -0.00019 0.00142 2.06459 R5 2.80874 0.01857 0.02025 0.02402 0.04428 2.85302 R6 2.72133 0.01640 0.02583 0.00295 0.02878 2.75012 R7 2.07366 0.00052 0.00197 -0.00164 0.00033 2.07399 R8 2.32861 -0.01830 0.00659 -0.03002 -0.02343 2.30518 R9 2.43509 0.04901 0.04530 0.00754 0.05284 2.48793 R10 1.77477 0.03434 0.04290 -0.00191 0.04099 1.81577 R11 2.54056 0.02262 0.03134 -0.00181 0.02953 2.57009 R12 1.86536 0.02448 0.03779 -0.00459 0.03320 1.89856 R13 2.33982 -0.00595 0.01158 -0.02078 -0.00920 2.33062 R14 2.80344 0.01906 0.02460 0.01726 0.04186 2.84531 R15 2.06266 0.00040 -0.00004 0.00140 0.00136 2.06402 R16 2.06590 0.00098 0.00108 0.00140 0.00248 2.06839 R17 2.06949 0.00131 0.00411 -0.00264 0.00147 2.07095 A1 1.93261 -0.00194 -0.00154 -0.00841 -0.00998 1.92263 A2 1.93762 -0.00077 -0.00154 -0.00428 -0.00590 1.93172 A3 1.94290 -0.00366 -0.00556 -0.00979 -0.01542 1.92748 A4 1.89750 0.00107 0.00123 0.00153 0.00270 1.90020 A5 1.86977 0.00373 0.00494 0.01908 0.02399 1.89377 A6 1.88109 0.00191 0.00299 0.00315 0.00604 1.88713 A7 1.90941 -0.00132 -0.00211 -0.01310 -0.01527 1.89414 A8 1.96676 0.00236 0.00397 0.00506 0.00867 1.97543 A9 1.89325 -0.00112 -0.00306 0.00591 0.00233 1.89557 A10 1.96327 -0.00215 -0.00333 -0.01245 -0.01568 1.94759 A11 1.84278 -0.00064 -0.00106 -0.01400 -0.01495 1.82783 A12 1.88276 0.00276 0.00538 0.02882 0.03403 1.91680 A13 2.08944 0.00790 -0.00426 0.04468 0.04037 2.12982 A14 2.07071 -0.02110 -0.03631 -0.02334 -0.05970 2.01102 A15 2.12295 0.01319 0.04056 -0.02156 0.01894 2.14189 A16 2.03755 -0.02470 -0.02799 -0.10197 -0.12996 1.90758 A17 2.26936 -0.00272 -0.00322 -0.00714 -0.01036 2.25900 A18 2.02914 0.00459 0.00785 0.00998 0.01783 2.04697 A19 1.98453 -0.00187 -0.00464 -0.00288 -0.00752 1.97701 A20 2.06408 0.01042 0.02357 0.00026 0.02360 2.08768 A21 2.16270 -0.02086 -0.03128 -0.03223 -0.06375 2.09895 A22 2.05636 0.01045 0.00773 0.03231 0.03981 2.09617 A23 1.91670 -0.00484 -0.00652 -0.01983 -0.02645 1.89025 A24 1.90775 -0.00031 -0.00023 -0.00399 -0.00442 1.90333 A25 1.99350 0.00301 0.00653 0.00929 0.01584 2.00934 A26 1.89237 -0.00020 -0.00051 -0.01070 -0.01156 1.88081 A27 1.87049 0.00244 0.00215 0.01639 0.01865 1.88915 A28 1.88024 -0.00010 -0.00154 0.00854 0.00693 1.88716 D1 1.08327 -0.00082 -0.00151 -0.11076 -0.11222 0.97105 D2 -3.00210 -0.00291 -0.00455 -0.13347 -0.13801 -3.14012 D3 -0.91873 0.00124 0.00257 -0.09043 -0.08788 -1.00661 D4 -1.02622 -0.00035 -0.00098 -0.10417 -0.10510 -1.13132 D5 1.17160 -0.00244 -0.00402 -0.12687 -0.13089 1.04071 D6 -3.02822 0.00171 0.00310 -0.08383 -0.08076 -3.10897 D7 -3.12186 0.00021 0.00004 -0.09871 -0.09865 3.06268 D8 -0.92405 -0.00189 -0.00299 -0.12141 -0.12444 -1.04849 D9 1.15932 0.00227 0.00412 -0.07838 -0.07431 1.08502 D10 -1.11171 0.00130 0.00257 0.01439 0.01705 -1.09466 D11 2.01655 0.00091 0.00233 -0.00385 -0.00148 2.01506 D12 2.97166 0.00080 0.00145 0.02701 0.02842 3.00007 D13 -0.18327 0.00041 0.00121 0.00876 0.00988 -0.17339 D14 0.92251 -0.00100 -0.00262 0.00743 0.00484 0.92734 D15 -2.23242 -0.00138 -0.00287 -0.01082 -0.01370 -2.24612 D16 1.14425 0.00231 0.00286 0.07383 0.07688 1.22113 D17 -1.97673 0.00242 0.00300 0.07682 0.08003 -1.89670 D18 -2.97047 0.00071 0.00056 0.05046 0.05107 -2.91940 D19 0.19173 0.00082 0.00070 0.05344 0.05422 0.24595 D20 -0.94519 0.00043 0.00076 0.04422 0.04470 -0.90049 D21 2.21701 0.00054 0.00090 0.04721 0.04785 2.26486 D22 -3.11933 -0.00006 -0.00013 0.00411 0.00392 -3.11541 D23 0.00866 -0.00051 -0.00069 -0.01397 -0.01460 -0.00593 D24 -3.04109 -0.00097 -0.00182 -0.02340 -0.02514 -3.06623 D25 0.09009 0.00016 -0.00025 0.01529 0.01492 0.10501 D26 0.08031 -0.00102 -0.00185 -0.02620 -0.02793 0.05238 D27 -3.07169 0.00011 -0.00028 0.01249 0.01212 -3.05957 D28 2.28620 0.00127 0.00166 0.00613 0.00753 2.29374 D29 -1.92299 -0.00206 -0.00307 -0.02119 -0.02420 -1.94719 D30 0.18461 -0.00038 -0.00085 -0.00684 -0.00768 0.17694 D31 -0.86576 0.00239 0.00334 0.04448 0.04769 -0.81806 D32 1.20824 -0.00093 -0.00139 0.01716 0.01596 1.22420 D33 -2.96735 0.00074 0.00083 0.03151 0.03248 -2.93486 Item Value Threshold Converged? Maximum Force 0.049009 0.002500 NO RMS Force 0.010248 0.001667 NO Maximum Displacement 0.211728 0.010000 NO RMS Displacement 0.063253 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544969 0.000000 3 C 2.479629 1.509754 0.000000 4 O 2.972625 2.391832 1.219847 0.000000 5 O 3.409769 2.388875 1.316557 2.226567 0.000000 6 N 2.505023 1.455299 2.452361 3.594342 2.620527 7 C 3.266146 2.545945 3.770229 4.854801 3.948227 8 O 4.340460 3.631938 4.663767 5.826231 4.535895 9 C 3.443687 3.050888 4.498523 5.369848 5.026699 10 H 1.093313 2.178643 2.685340 2.696774 3.818828 11 H 1.094846 2.186387 2.768595 3.347019 3.367581 12 H 1.092532 2.181582 3.436405 3.965086 4.326729 13 H 2.161849 1.097510 2.079985 2.609919 3.106031 14 H 3.161827 2.113687 2.538489 3.757547 2.177565 15 H 4.488336 3.914673 5.274680 6.141150 5.726346 16 H 3.622115 3.662913 5.153261 6.007099 5.689099 17 H 3.010768 2.677585 4.120932 4.794496 4.903409 18 H 4.125692 3.217303 1.868864 2.296585 0.960863 6 7 8 9 10 6 N 0.000000 7 C 1.360035 0.000000 8 O 2.242444 1.233310 0.000000 9 C 2.486091 1.505671 2.377133 0.000000 10 H 3.436925 4.257909 5.380644 4.269520 0.000000 11 H 2.779542 3.591750 4.459496 4.055918 1.780009 12 H 2.778151 3.067671 4.147209 2.848131 1.774030 13 H 2.098993 2.839931 4.009379 2.912088 2.481003 14 H 1.004677 1.984661 2.371761 3.356296 4.063204 15 H 3.238605 2.119655 2.605417 1.092232 5.266074 16 H 3.136532 2.130968 2.759851 1.094542 4.466696 17 H 2.669481 2.206660 3.301661 1.095900 3.618658 18 H 3.579089 4.903957 5.458905 5.963045 4.353598 11 12 13 14 15 11 H 0.000000 12 H 1.771023 0.000000 13 H 3.076923 2.513723 0.000000 14 H 3.158201 3.600360 2.877116 0.000000 15 H 5.126188 3.913193 3.610983 3.996469 0.000000 16 H 4.089488 2.789803 3.681375 3.960600 1.766471 17 H 3.858894 2.437171 2.239260 3.653089 1.772929 18 H 4.032716 5.116502 3.838324 3.101392 6.646163 16 17 18 16 H 0.000000 17 H 1.773525 0.000000 18 H 6.634742 5.781763 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547726 1.594793 0.903531 2 6 0 0.497246 0.471607 -0.156108 3 6 0 1.849602 -0.197339 -0.210894 4 8 0 2.856735 0.405747 -0.542550 5 8 0 1.866094 -1.460554 0.159697 6 7 0 -0.567515 -0.491825 0.080485 7 6 0 -1.913866 -0.336664 -0.033349 8 8 0 -2.663474 -1.260584 0.291481 9 6 0 -2.486218 0.940550 -0.588491 10 1 0 1.361612 2.289137 0.678124 11 1 0 0.705535 1.176613 1.902986 12 1 0 -0.391507 2.152804 0.913001 13 1 0 0.372024 0.929195 -1.145786 14 1 0 -0.298447 -1.408403 0.391713 15 1 0 -3.224695 0.682650 -1.350796 16 1 0 -3.005773 1.476799 0.211836 17 1 0 -1.754465 1.622301 -1.036542 18 1 0 2.766548 -1.792868 0.114913 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0828094 0.9462616 0.7936940 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1632783024 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.394226406 A.U. after 13 cycles Convg = 0.5018D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027699958 RMS 0.004461243 Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.01307 0.01418 0.01574 0.01987 Eigenvalues --- 0.02082 0.02144 0.02982 0.03970 0.04661 Eigenvalues --- 0.05366 0.05517 0.05560 0.07076 0.07234 Eigenvalues --- 0.07979 0.15496 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16370 0.17576 Eigenvalues --- 0.18964 0.21948 0.23930 0.24995 0.25177 Eigenvalues --- 0.27194 0.28547 0.34273 0.34524 0.34547 Eigenvalues --- 0.34561 0.34623 0.34731 0.34865 0.35245 Eigenvalues --- 0.37956 0.45698 0.58512 0.63837 0.71012 Eigenvalues --- 0.84639 0.94341 1.017231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.32873 -0.21812 -0.11061 Cosine: 0.984 > 0.840 Length: 0.940 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.04073036 RMS(Int)= 0.00080490 Iteration 2 RMS(Cart)= 0.00135916 RMS(Int)= 0.00010110 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00010110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91957 -0.00065 -0.00472 0.00037 -0.00436 2.91521 R2 2.06606 0.00008 0.00036 -0.00010 0.00027 2.06633 R3 2.06896 0.00007 0.00086 -0.00061 0.00026 2.06921 R4 2.06459 0.00046 0.00092 0.00071 0.00163 2.06622 R5 2.85302 0.00900 0.02024 0.01587 0.03611 2.88913 R6 2.75012 0.00182 0.01671 -0.01023 0.00648 2.75660 R7 2.07399 -0.00016 0.00066 -0.00170 -0.00104 2.07295 R8 2.30518 -0.00925 -0.00585 -0.01192 -0.01778 2.28740 R9 2.48793 0.02770 0.03008 0.01850 0.04858 2.53651 R10 1.81577 0.01400 0.02551 0.00407 0.02958 1.84535 R11 2.57009 0.00999 0.01850 0.00448 0.02298 2.59307 R12 1.89856 0.00708 0.02152 -0.00352 0.01800 1.91656 R13 2.33062 -0.00836 0.00022 -0.01413 -0.01391 2.31671 R14 2.84531 0.00747 0.02066 0.00798 0.02864 2.87395 R15 2.06402 0.00038 0.00043 0.00130 0.00173 2.06575 R16 2.06839 0.00053 0.00112 0.00111 0.00223 2.07061 R17 2.07095 -0.00112 0.00163 -0.00665 -0.00501 2.06594 A1 1.92263 -0.00041 -0.00371 0.00025 -0.00349 1.91914 A2 1.93172 -0.00079 -0.00237 -0.00517 -0.00761 1.92411 A3 1.92748 -0.00068 -0.00663 0.00177 -0.00490 1.92258 A4 1.90020 0.00058 0.00123 0.00326 0.00445 1.90465 A5 1.89377 0.00081 0.00927 0.00048 0.00975 1.90352 A6 1.88713 0.00056 0.00282 -0.00047 0.00227 1.88940 A7 1.89414 -0.00062 -0.00561 0.00294 -0.00270 1.89144 A8 1.97543 0.00049 0.00397 0.00049 0.00431 1.97974 A9 1.89557 -0.00010 -0.00009 -0.00042 -0.00074 1.89484 A10 1.94759 0.00034 -0.00609 0.01070 0.00466 1.95224 A11 1.82783 -0.00009 -0.00521 0.00192 -0.00326 1.82458 A12 1.91680 -0.00007 0.01270 -0.01563 -0.00299 1.91381 A13 2.12982 0.00157 0.01208 0.00584 0.01782 2.14764 A14 2.01102 -0.00439 -0.02981 0.00926 -0.02065 1.99037 A15 2.14189 0.00283 0.01761 -0.01425 0.00325 2.14514 A16 1.90758 -0.00599 -0.05058 -0.00573 -0.05631 1.85128 A17 2.25900 -0.00114 -0.00431 -0.00319 -0.00754 2.25146 A18 2.04697 0.00072 0.00807 -0.00491 0.00312 2.05009 A19 1.97701 0.00042 -0.00377 0.00780 0.00399 1.98100 A20 2.08768 0.00391 0.01437 0.00238 0.01635 2.10403 A21 2.09895 -0.00616 -0.02973 -0.00272 -0.03285 2.06610 A22 2.09617 0.00227 0.01526 0.00190 0.01675 2.11292 A23 1.89025 -0.00137 -0.01052 -0.00253 -0.01312 1.87713 A24 1.90333 0.00039 -0.00152 0.00311 0.00147 1.90480 A25 2.00934 -0.00010 0.00704 -0.00710 -0.00005 2.00929 A26 1.88081 -0.00051 -0.00394 -0.00636 -0.01051 1.87030 A27 1.88915 0.00131 0.00673 0.00825 0.01505 1.90419 A28 1.88716 0.00025 0.00184 0.00447 0.00627 1.89344 D1 0.97105 -0.00041 -0.03731 0.01626 -0.02102 0.95003 D2 -3.14012 -0.00010 -0.04664 0.03265 -0.01399 3.12908 D3 -1.00661 0.00006 -0.02817 0.01271 -0.01546 -1.02207 D4 -1.13132 -0.00036 -0.03482 0.01537 -0.01941 -1.15073 D5 1.04071 -0.00005 -0.04416 0.03177 -0.01239 1.02832 D6 -3.10897 0.00012 -0.02568 0.01183 -0.01386 -3.12283 D7 3.06268 -0.00011 -0.03242 0.01815 -0.01427 3.04841 D8 -1.04849 0.00020 -0.04175 0.03454 -0.00724 -1.05573 D9 1.08502 0.00036 -0.02327 0.01460 -0.00871 1.07631 D10 -1.09466 0.00009 0.00633 -0.01663 -0.01032 -1.10498 D11 2.01506 0.00047 0.00016 0.01243 0.01265 2.02772 D12 3.00007 -0.00032 0.00975 -0.02680 -0.01711 2.98296 D13 -0.17339 0.00006 0.00359 0.00227 0.00586 -0.16753 D14 0.92734 -0.00035 0.00085 -0.01482 -0.01400 0.91334 D15 -2.24612 0.00002 -0.00531 0.01424 0.00897 -2.23715 D16 1.22113 0.00076 0.02607 0.02861 0.05476 1.27589 D17 -1.89670 0.00104 0.02715 0.04482 0.07205 -1.82465 D18 -2.91940 0.00056 0.01695 0.04103 0.05801 -2.86139 D19 0.24595 0.00084 0.01802 0.05724 0.07530 0.32126 D20 -0.90049 0.00061 0.01491 0.04014 0.05493 -0.84556 D21 2.26486 0.00089 0.01598 0.05634 0.07222 2.33708 D22 -3.11541 -0.00030 0.00125 -0.01690 -0.01553 -3.13095 D23 -0.00593 0.00005 -0.00499 0.01280 0.00770 0.00176 D24 -3.06623 0.00016 -0.00877 0.02965 0.02087 -3.04536 D25 0.10501 -0.00052 0.00483 -0.03097 -0.02614 0.07887 D26 0.05238 -0.00011 -0.00970 0.01384 0.00414 0.05652 D27 -3.05957 -0.00079 0.00391 -0.04678 -0.04287 -3.10244 D28 2.29374 0.00107 0.00294 0.04461 0.04744 2.34118 D29 -1.94719 -0.00008 -0.00882 0.03733 0.02858 -1.91861 D30 0.17694 0.00048 -0.00276 0.04061 0.03789 0.21482 D31 -0.81806 0.00036 0.01662 -0.01631 0.00019 -0.81787 D32 1.22420 -0.00079 0.00486 -0.02360 -0.01867 1.20553 D33 -2.93486 -0.00023 0.01091 -0.02032 -0.00936 -2.94423 Item Value Threshold Converged? Maximum Force 0.027700 0.002500 NO RMS Force 0.004461 0.001667 NO Maximum Displacement 0.158144 0.010000 NO RMS Displacement 0.040580 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542664 0.000000 3 C 2.490767 1.528862 0.000000 4 O 2.999207 2.412702 1.210440 0.000000 5 O 3.434073 2.410613 1.342265 2.243263 0.000000 6 N 2.509453 1.458727 2.475025 3.610980 2.630670 7 C 3.298726 2.555410 3.797277 4.874415 3.963721 8 O 4.356089 3.642812 4.704481 5.856090 4.568584 9 C 3.449634 3.021518 4.482774 5.342571 5.017762 10 H 1.093453 2.174170 2.678810 2.713547 3.833992 11 H 1.094981 2.178934 2.778702 3.376054 3.387300 12 H 1.093395 2.176632 3.448273 3.989207 4.349544 13 H 2.158875 1.096959 2.093528 2.629354 3.125189 14 H 3.147071 2.126261 2.574482 3.784531 2.193727 15 H 4.503223 3.902284 5.269958 6.122214 5.721871 16 H 3.609034 3.621808 5.136798 5.979147 5.689573 17 H 3.019734 2.631656 4.073222 4.738074 4.864355 18 H 4.143463 3.232219 1.865725 2.271532 0.976516 6 7 8 9 10 6 N 0.000000 7 C 1.372194 0.000000 8 O 2.257454 1.225949 0.000000 9 C 2.485881 1.520827 2.395794 0.000000 10 H 3.439271 4.285439 5.394297 4.264902 0.000000 11 H 2.772198 3.624690 4.474270 4.076592 1.783059 12 H 2.781880 3.101413 4.154350 2.866643 1.781051 13 H 2.099418 2.825859 4.002106 2.841188 2.480674 14 H 1.014200 2.005371 2.403769 3.374903 4.050164 15 H 3.249597 2.123814 2.618719 1.093149 5.272559 16 H 3.129423 2.146186 2.776840 1.095721 4.443118 17 H 2.656506 2.218092 3.312497 1.093247 3.615576 18 H 3.601777 4.932627 5.516186 5.954216 4.351419 11 12 13 14 15 11 H 0.000000 12 H 1.773289 0.000000 13 H 3.070762 2.503745 0.000000 14 H 3.114020 3.585397 2.904331 0.000000 15 H 5.149387 3.938216 3.565099 4.031994 0.000000 16 H 4.104041 2.777145 3.595934 3.967299 1.761358 17 H 3.879156 2.481341 2.144146 3.654535 1.781112 18 H 4.057495 5.135391 3.843778 3.143128 6.641295 16 17 18 16 H 0.000000 17 H 1.776353 0.000000 18 H 6.639165 5.731119 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550400 1.592294 0.935091 2 6 0 0.487323 0.477935 -0.129820 3 6 0 1.861503 -0.186927 -0.213519 4 8 0 2.859484 0.401821 -0.563623 5 8 0 1.866105 -1.480077 0.146225 6 7 0 -0.572820 -0.494788 0.110581 7 6 0 -1.928506 -0.350768 -0.045280 8 8 0 -2.693821 -1.244327 0.299387 9 6 0 -2.454470 0.949719 -0.632655 10 1 0 1.369586 2.279941 0.707678 11 1 0 0.710760 1.159021 1.927837 12 1 0 -0.389757 2.150243 0.952697 13 1 0 0.345732 0.942420 -1.113449 14 1 0 -0.301590 -1.401960 0.473999 15 1 0 -3.199816 0.691902 -1.389600 16 1 0 -2.971573 1.514600 0.151002 17 1 0 -1.696168 1.595920 -1.082756 18 1 0 2.790919 -1.781437 0.059708 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0357664 0.9394319 0.7909765 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.3452618852 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.396530819 A.U. after 13 cycles Convg = 0.5449D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008529494 RMS 0.001202889 Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 2.23D-01 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00232 0.01307 0.01358 0.01466 0.01984 Eigenvalues --- 0.02138 0.02227 0.02969 0.03970 0.04627 Eigenvalues --- 0.05351 0.05588 0.05603 0.07088 0.07222 Eigenvalues --- 0.08052 0.15816 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16110 0.16943 0.17572 Eigenvalues --- 0.19050 0.22081 0.24353 0.25054 0.25421 Eigenvalues --- 0.27252 0.28357 0.34216 0.34526 0.34551 Eigenvalues --- 0.34576 0.34614 0.34695 0.34861 0.35451 Eigenvalues --- 0.37805 0.46115 0.56194 0.63300 0.70440 Eigenvalues --- 0.83865 0.94498 1.017251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.80162 0.33856 -0.10783 -0.03235 Cosine: 0.925 > 0.710 Length: 0.767 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02769338 RMS(Int)= 0.00020694 Iteration 2 RMS(Cart)= 0.00037710 RMS(Int)= 0.00004537 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004537 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91521 0.00065 -0.00103 0.00223 0.00120 2.91641 R2 2.06633 0.00006 0.00008 0.00008 0.00016 2.06649 R3 2.06921 -0.00001 0.00027 -0.00023 0.00004 2.06925 R4 2.06622 -0.00013 0.00001 -0.00012 -0.00011 2.06610 R5 2.88913 -0.00079 0.00071 0.00216 0.00286 2.89199 R6 2.75660 -0.00204 0.00487 -0.00723 -0.00236 2.75424 R7 2.07295 -0.00036 0.00041 -0.00135 -0.00093 2.07202 R8 2.28740 -0.00037 0.00078 -0.00341 -0.00263 2.28477 R9 2.53651 0.00853 0.00149 0.01187 0.01336 2.54987 R10 1.84535 -0.00006 0.00340 0.00046 0.00386 1.84921 R11 2.59307 0.00148 0.00215 0.00254 0.00469 2.59776 R12 1.91656 -0.00136 0.00419 -0.00341 0.00077 1.91733 R13 2.31671 -0.00303 0.00242 -0.00652 -0.00410 2.31261 R14 2.87395 0.00066 0.00221 0.00281 0.00502 2.87897 R15 2.06575 0.00011 -0.00016 0.00060 0.00045 2.06620 R16 2.07061 -0.00026 -0.00001 -0.00031 -0.00032 2.07029 R17 2.06594 -0.00052 0.00154 -0.00320 -0.00166 2.06428 A1 1.91914 0.00041 -0.00083 0.00232 0.00148 1.92062 A2 1.92411 0.00031 0.00056 0.00028 0.00082 1.92493 A3 1.92258 0.00013 -0.00165 0.00137 -0.00029 1.92228 A4 1.90465 -0.00031 -0.00040 -0.00021 -0.00064 1.90401 A5 1.90352 -0.00031 0.00183 -0.00227 -0.00044 1.90308 A6 1.88940 -0.00024 0.00064 -0.00159 -0.00098 1.88842 A7 1.89144 0.00020 -0.00178 0.00111 -0.00066 1.89078 A8 1.97974 0.00041 0.00069 0.00212 0.00275 1.98249 A9 1.89484 0.00003 0.00022 0.00261 0.00272 1.89756 A10 1.95224 -0.00069 -0.00340 -0.00078 -0.00415 1.94809 A11 1.82458 -0.00017 -0.00154 -0.00247 -0.00400 1.82058 A12 1.91381 0.00019 0.00581 -0.00283 0.00293 1.91673 A13 2.14764 -0.00016 0.00178 0.00039 0.00199 2.14963 A14 1.99037 -0.00077 -0.00725 0.00177 -0.00565 1.98472 A15 2.14514 0.00092 0.00534 -0.00239 0.00279 2.14793 A16 1.85128 0.00167 -0.00935 0.00948 0.00013 1.85141 A17 2.25146 0.00100 -0.00022 0.00277 0.00255 2.25401 A18 2.05009 -0.00081 0.00253 -0.00529 -0.00277 2.04732 A19 1.98100 -0.00020 -0.00223 0.00221 -0.00001 1.98099 A20 2.10403 -0.00052 0.00200 -0.00167 0.00024 2.10426 A21 2.06610 0.00147 -0.00499 0.00525 0.00017 2.06627 A22 2.11292 -0.00093 0.00289 -0.00324 -0.00044 2.11248 A23 1.87713 0.00066 -0.00164 0.00343 0.00176 1.87889 A24 1.90480 -0.00097 -0.00093 -0.00409 -0.00507 1.89973 A25 2.00929 0.00021 0.00277 -0.00148 0.00128 2.01057 A26 1.87030 0.00006 0.00042 -0.00153 -0.00119 1.86911 A27 1.90419 -0.00032 -0.00019 0.00124 0.00107 1.90526 A28 1.89344 0.00035 -0.00040 0.00237 0.00195 1.89539 D1 0.95003 0.00015 -0.01168 0.00571 -0.00596 0.94406 D2 3.12908 -0.00030 -0.01694 0.00703 -0.00992 3.11916 D3 -1.02207 0.00024 -0.00904 0.00672 -0.00232 -1.02439 D4 -1.15073 0.00008 -0.01096 0.00431 -0.00664 -1.15737 D5 1.02832 -0.00037 -0.01622 0.00563 -0.01059 1.01772 D6 -3.12283 0.00017 -0.00832 0.00532 -0.00300 -3.12583 D7 3.04841 0.00010 -0.01100 0.00524 -0.00575 3.04265 D8 -1.05573 -0.00035 -0.01625 0.00656 -0.00971 -1.06543 D9 1.07631 0.00019 -0.00835 0.00625 -0.00211 1.07420 D10 -1.10498 0.00054 0.00465 0.01335 0.01801 -1.08696 D11 2.02772 -0.00041 -0.00253 -0.01503 -0.01756 2.01016 D12 2.98296 0.00035 0.00750 0.01037 0.01786 3.00082 D13 -0.16753 -0.00060 0.00032 -0.01802 -0.01771 -0.18524 D14 0.91334 0.00057 0.00324 0.01562 0.01887 0.93221 D15 -2.23715 -0.00038 -0.00394 -0.01276 -0.01670 -2.25385 D16 1.27589 0.00065 0.00015 0.03467 0.03486 1.31075 D17 -1.82465 0.00079 -0.00283 0.04477 0.04200 -1.78265 D18 -2.86139 0.00069 -0.00430 0.03715 0.03284 -2.82854 D19 0.32126 0.00083 -0.00728 0.04725 0.03998 0.36124 D20 -0.84556 0.00019 -0.00457 0.03192 0.02729 -0.81827 D21 2.33708 0.00033 -0.00754 0.04202 0.03443 2.37151 D22 -3.13095 0.00050 0.00362 0.01408 0.01768 -3.11327 D23 0.00176 -0.00046 -0.00363 -0.01425 -0.01786 -0.01610 D24 -3.04536 -0.00076 -0.00781 -0.01607 -0.02390 -3.06925 D25 0.07887 0.00032 0.00726 0.00583 0.01308 0.09195 D26 0.05652 -0.00092 -0.00489 -0.02599 -0.03087 0.02565 D27 -3.10244 0.00017 0.01018 -0.00409 0.00610 -3.09633 D28 2.34118 -0.00022 -0.00822 0.00577 -0.00250 2.33868 D29 -1.91861 -0.00030 -0.00931 0.00369 -0.00560 -1.92420 D30 0.21482 -0.00045 -0.00866 0.00259 -0.00605 0.20877 D31 -0.81787 0.00087 0.00692 0.02780 0.03467 -0.78320 D32 1.20553 0.00079 0.00583 0.02572 0.03157 1.23710 D33 -2.94423 0.00064 0.00648 0.02462 0.03111 -2.91312 Item Value Threshold Converged? Maximum Force 0.008529 0.002500 NO RMS Force 0.001203 0.001667 YES Maximum Displacement 0.079422 0.010000 NO RMS Displacement 0.027653 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543297 0.000000 3 C 2.491915 1.530377 0.000000 4 O 2.993088 2.414177 1.209047 0.000000 5 O 3.428992 2.413266 1.349334 2.250060 0.000000 6 N 2.511218 1.457479 2.471794 3.608577 2.623710 7 C 3.319948 2.558050 3.793930 4.873500 3.954261 8 O 4.378025 3.643260 4.697119 5.850019 4.551910 9 C 3.500238 3.028506 4.479332 5.342775 5.010143 10 H 1.093539 2.175870 2.678163 2.704903 3.829065 11 H 1.095001 2.180101 2.783430 3.370458 3.378233 12 H 1.093334 2.176930 3.449214 3.983676 4.346374 13 H 2.161087 1.096465 2.091379 2.633766 3.131562 14 H 3.131029 2.123742 2.573081 3.781901 2.186233 15 H 4.554824 3.911106 5.260390 6.119176 5.704579 16 H 3.660501 3.626672 5.141482 5.984652 5.691799 17 H 3.082148 2.641833 4.069339 4.739314 4.858072 18 H 4.138019 3.237327 1.873403 2.281248 0.978559 6 7 8 9 10 6 N 0.000000 7 C 1.374676 0.000000 8 O 2.257951 1.223779 0.000000 9 C 2.490423 1.523483 2.396066 0.000000 10 H 3.440885 4.305108 5.413867 4.312688 0.000000 11 H 2.771095 3.645824 4.498827 4.131781 1.782742 12 H 2.788372 3.132560 4.188226 2.938836 1.780792 13 H 2.100053 2.823401 3.996145 2.829269 2.485576 14 H 1.014608 2.007878 2.404900 3.379605 4.035627 15 H 3.254510 2.127613 2.610902 1.093386 5.324285 16 H 3.132298 2.144657 2.784614 1.095551 4.492202 17 H 2.661126 2.220651 3.310184 1.092368 3.676584 18 H 3.597331 4.925228 5.499854 5.948426 4.345477 11 12 13 14 15 11 H 0.000000 12 H 1.772627 0.000000 13 H 3.072697 2.505353 0.000000 14 H 3.087153 3.574631 2.911614 0.000000 15 H 5.201451 4.014701 3.562957 4.036535 0.000000 16 H 4.169956 2.845172 3.575789 3.970636 1.760636 17 H 3.942422 2.569342 2.129856 3.659185 1.781267 18 H 4.046214 5.132121 3.854650 3.137573 6.624683 16 17 18 16 H 0.000000 17 H 1.776751 0.000000 18 H 6.644066 5.726904 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582773 1.592839 0.950942 2 6 0 0.487391 0.486224 -0.120539 3 6 0 1.853871 -0.193495 -0.233523 4 8 0 2.855481 0.388499 -0.579725 5 8 0 1.847911 -1.489692 0.141367 6 7 0 -0.573848 -0.480311 0.132104 7 6 0 -1.931745 -0.340330 -0.029929 8 8 0 -2.694094 -1.237497 0.304065 9 6 0 -2.457723 0.944455 -0.657364 10 1 0 1.408932 2.270223 0.717623 11 1 0 0.749735 1.151338 1.938984 12 1 0 -0.348445 2.164700 0.985409 13 1 0 0.336747 0.956348 -1.099582 14 1 0 -0.302863 -1.378887 0.517537 15 1 0 -3.200808 0.666056 -1.409568 16 1 0 -2.979401 1.525719 0.110892 17 1 0 -1.699594 1.580181 -1.120357 18 1 0 2.770849 -1.802144 0.051157 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0139181 0.9384357 0.7923613 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.9854893081 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.396786719 A.U. after 11 cycles Convg = 0.9634D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003297962 RMS 0.000622261 Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.91D-01 RLast= 1.26D-01 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00232 0.00975 0.01313 0.01447 0.02012 Eigenvalues --- 0.02128 0.02926 0.03542 0.03972 0.04802 Eigenvalues --- 0.05537 0.05601 0.05609 0.07167 0.07215 Eigenvalues --- 0.08124 0.15886 0.15996 0.16000 0.16000 Eigenvalues --- 0.16004 0.16070 0.16233 0.16962 0.17732 Eigenvalues --- 0.19035 0.22159 0.24529 0.25084 0.25441 Eigenvalues --- 0.27285 0.28535 0.34239 0.34543 0.34561 Eigenvalues --- 0.34611 0.34643 0.34822 0.34987 0.35996 Eigenvalues --- 0.37846 0.46057 0.57149 0.62630 0.69947 Eigenvalues --- 0.81092 0.94287 1.017861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.13880 0.09159 -0.33871 0.10905 -0.00074 Cosine: 0.967 > 0.670 Length: 1.045 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02307751 RMS(Int)= 0.00018751 Iteration 2 RMS(Cart)= 0.00027332 RMS(Int)= 0.00002159 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91641 -0.00003 0.00042 -0.00030 0.00013 2.91654 R2 2.06649 -0.00001 0.00002 0.00004 0.00006 2.06655 R3 2.06925 -0.00003 -0.00010 0.00009 -0.00001 2.06924 R4 2.06610 0.00015 0.00021 0.00024 0.00045 2.06655 R5 2.89199 -0.00086 0.00396 -0.00412 -0.00016 2.89183 R6 2.75424 -0.00194 -0.00190 -0.00284 -0.00474 2.74949 R7 2.07202 -0.00016 -0.00040 -0.00050 -0.00091 2.07111 R8 2.28477 0.00051 -0.00191 0.00093 -0.00099 2.28378 R9 2.54987 0.00330 0.00741 0.00410 0.01151 2.56138 R10 1.84921 -0.00204 0.00299 -0.00293 0.00006 1.84927 R11 2.59776 -0.00045 0.00280 -0.00046 0.00235 2.60011 R12 1.91733 -0.00174 0.00073 -0.00237 -0.00164 1.91569 R13 2.31261 -0.00036 -0.00276 0.00044 -0.00231 2.31029 R14 2.87897 -0.00058 0.00281 -0.00088 0.00192 2.88089 R15 2.06620 -0.00023 0.00031 -0.00082 -0.00050 2.06570 R16 2.07029 0.00004 0.00020 -0.00019 0.00001 2.07030 R17 2.06428 0.00004 -0.00154 0.00109 -0.00044 2.06383 A1 1.92062 0.00037 0.00048 0.00268 0.00316 1.92378 A2 1.92493 0.00014 -0.00100 0.00252 0.00153 1.92646 A3 1.92228 -0.00020 0.00049 -0.00306 -0.00256 1.91972 A4 1.90401 -0.00018 0.00065 -0.00133 -0.00068 1.90334 A5 1.90308 -0.00014 -0.00040 -0.00049 -0.00090 1.90218 A6 1.88842 -0.00000 -0.00026 -0.00040 -0.00064 1.88778 A7 1.89078 -0.00015 0.00094 -0.00156 -0.00062 1.89015 A8 1.98249 0.00001 0.00044 0.00136 0.00184 1.98434 A9 1.89756 -0.00002 -0.00005 -0.00038 -0.00036 1.89720 A10 1.94809 0.00026 0.00219 -0.00217 0.00000 1.94810 A11 1.82058 0.00012 0.00031 -0.00088 -0.00058 1.82000 A12 1.91673 -0.00022 -0.00396 0.00342 -0.00051 1.91622 A13 2.14963 0.00004 0.00000 0.00226 0.00223 2.15186 A14 1.98472 0.00036 0.00086 -0.00409 -0.00326 1.98146 A15 2.14793 -0.00037 -0.00084 0.00255 0.00167 2.14960 A16 1.85141 0.00127 0.00107 0.00374 0.00481 1.85622 A17 2.25401 0.00008 -0.00027 0.00155 0.00122 2.25523 A18 2.04732 -0.00017 -0.00158 -0.00021 -0.00185 2.04547 A19 1.98099 0.00008 0.00172 -0.00181 -0.00014 1.98085 A20 2.10426 -0.00032 0.00129 -0.00153 -0.00024 2.10402 A21 2.06627 0.00062 -0.00070 0.00146 0.00076 2.06703 A22 2.11248 -0.00029 -0.00050 0.00014 -0.00036 2.11212 A23 1.87889 -0.00001 0.00007 0.00025 0.00034 1.87922 A24 1.89973 0.00003 0.00011 -0.00264 -0.00250 1.89723 A25 2.01057 -0.00009 -0.00154 0.00191 0.00037 2.01094 A26 1.86911 0.00015 -0.00134 0.00233 0.00104 1.87015 A27 1.90526 0.00004 0.00160 -0.00044 0.00115 1.90641 A28 1.89539 -0.00009 0.00096 -0.00131 -0.00033 1.89506 D1 0.94406 0.00001 0.00648 -0.00517 0.00131 0.94537 D2 3.11916 0.00025 0.01034 -0.00821 0.00214 3.12130 D3 -1.02439 -0.00004 0.00564 -0.00316 0.00248 -1.02192 D4 -1.15737 -0.00009 0.00599 -0.00685 -0.00087 -1.15825 D5 1.01772 0.00014 0.00985 -0.00989 -0.00004 1.01768 D6 -3.12583 -0.00014 0.00514 -0.00485 0.00029 -3.12554 D7 3.04265 -0.00005 0.00660 -0.00602 0.00058 3.04323 D8 -1.06543 0.00018 0.01046 -0.00906 0.00141 -1.06402 D9 1.07420 -0.00010 0.00576 -0.00401 0.00175 1.07595 D10 -1.08696 -0.00041 -0.00172 -0.01490 -0.01663 -1.10359 D11 2.01016 0.00029 0.00064 0.00300 0.00364 2.01380 D12 3.00082 -0.00049 -0.00454 -0.01400 -0.01854 2.98229 D13 -0.18524 0.00020 -0.00218 0.00390 0.00173 -0.18351 D14 0.93221 -0.00044 -0.00114 -0.01645 -0.01759 0.91462 D15 -2.25385 0.00026 0.00123 0.00145 0.00268 -2.25117 D16 1.31075 0.00015 0.00913 0.02432 0.03343 1.34418 D17 -1.78265 0.00043 0.01377 0.03754 0.05126 -1.73139 D18 -2.82854 0.00016 0.01239 0.02160 0.03400 -2.79455 D19 0.36124 0.00045 0.01703 0.03482 0.05183 0.41306 D20 -0.81827 0.00033 0.01160 0.02133 0.03298 -0.78529 D21 2.37151 0.00061 0.01624 0.03455 0.05081 2.42233 D22 -3.11327 -0.00030 -0.00155 -0.00727 -0.00880 -3.12207 D23 -0.01610 0.00041 0.00087 0.01060 0.01146 -0.00464 D24 -3.06925 0.00022 0.00421 -0.00195 0.00227 -3.06698 D25 0.09195 -0.00043 -0.00582 -0.00615 -0.01195 0.08000 D26 0.02565 -0.00006 -0.00031 -0.01473 -0.01506 0.01058 D27 -3.09633 -0.00071 -0.01034 -0.01893 -0.02928 -3.12562 D28 2.33868 0.00039 0.00977 0.01476 0.02456 2.36325 D29 -1.92420 0.00057 0.00842 0.01626 0.02467 -1.89953 D30 0.20877 0.00041 0.00872 0.01386 0.02258 0.23135 D31 -0.78320 -0.00027 -0.00030 0.01055 0.01027 -0.77293 D32 1.23710 -0.00009 -0.00165 0.01206 0.01038 1.24748 D33 -2.91312 -0.00025 -0.00136 0.00965 0.00828 -2.90483 Item Value Threshold Converged? Maximum Force 0.003298 0.002500 NO RMS Force 0.000622 0.001667 YES Maximum Displacement 0.098805 0.010000 NO RMS Displacement 0.023091 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543365 0.000000 3 C 2.491339 1.530291 0.000000 4 O 3.001183 2.415085 1.208526 0.000000 5 O 3.433016 2.415587 1.355424 2.256067 0.000000 6 N 2.510714 1.454969 2.469674 3.605484 2.620531 7 C 3.336203 2.557626 3.789065 4.866128 3.946011 8 O 4.386496 3.640956 4.692600 5.843014 4.542830 9 C 3.529965 3.030759 4.473558 5.332915 5.002260 10 H 1.093570 2.178254 2.680890 2.718337 3.837789 11 H 1.094995 2.181265 2.784451 3.382773 3.383850 12 H 1.093571 2.175303 3.447869 3.989894 4.348242 13 H 2.160530 1.095985 2.090518 2.628791 3.133173 14 H 3.108354 2.119638 2.578354 3.786574 2.193038 15 H 4.588103 3.921956 5.260000 6.113090 5.697264 16 H 3.674444 3.614531 5.128422 5.969526 5.681988 17 H 3.126637 2.650149 4.064268 4.729063 4.850779 18 H 4.147294 3.242027 1.881954 2.293212 0.978591 6 7 8 9 10 6 N 0.000000 7 C 1.375917 0.000000 8 O 2.257852 1.222555 0.000000 9 C 2.492920 1.524501 2.395716 0.000000 10 H 3.441268 4.317707 5.420643 4.335994 0.000000 11 H 2.772833 3.669625 4.513787 4.169763 1.782333 12 H 2.785995 3.150932 4.196708 2.979057 1.780442 13 H 2.097138 2.813053 3.987989 2.814372 2.486935 14 H 1.013740 2.008214 2.404669 3.381350 4.019416 15 H 3.263555 2.128557 2.608014 1.093119 5.353824 16 H 3.123625 2.143710 2.786142 1.095556 4.499474 17 H 2.666195 2.221633 3.309074 1.092134 3.713756 18 H 3.594100 4.915122 5.487949 5.938534 4.361201 11 12 13 14 15 11 H 0.000000 12 H 1.772400 0.000000 13 H 3.072902 2.503465 0.000000 14 H 3.056072 3.548508 2.918358 0.000000 15 H 5.238987 4.057850 3.564369 4.048309 0.000000 16 H 4.198726 2.865548 3.544642 3.956793 1.761101 17 H 3.991641 2.631395 2.115099 3.664468 1.781584 18 H 4.057553 5.139008 3.858014 3.144071 6.613192 16 17 18 16 H 0.000000 17 H 1.776351 0.000000 18 H 6.634500 5.717486 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597313 1.595232 0.965859 2 6 0 0.487480 0.491036 -0.106831 3 6 0 1.850434 -0.193177 -0.233329 4 8 0 2.848394 0.379441 -0.603085 5 8 0 1.837995 -1.496769 0.137707 6 7 0 -0.573342 -0.470871 0.150708 7 6 0 -1.930529 -0.339189 -0.033283 8 8 0 -2.693678 -1.230030 0.311166 9 6 0 -2.454685 0.937311 -0.681290 10 1 0 1.422376 2.272481 0.728164 11 1 0 0.770997 1.152645 1.952249 12 1 0 -0.332783 2.168811 1.008598 13 1 0 0.330732 0.963840 -1.083084 14 1 0 -0.306504 -1.352808 0.573383 15 1 0 -3.203331 0.649225 -1.423883 16 1 0 -2.968507 1.532972 0.081218 17 1 0 -1.696594 1.562099 -1.158465 18 1 0 2.755239 -1.821588 0.033797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9909096 0.9384864 0.7945575 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.7816729580 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.396934038 A.U. after 12 cycles Convg = 0.7005D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002306291 RMS 0.000473386 Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.26D-01 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00232 0.00509 0.01326 0.01454 0.02117 Eigenvalues --- 0.02246 0.02883 0.03969 0.04033 0.04817 Eigenvalues --- 0.05546 0.05609 0.05615 0.07184 0.07215 Eigenvalues --- 0.08130 0.15898 0.15963 0.15994 0.16000 Eigenvalues --- 0.16004 0.16015 0.16268 0.16694 0.17906 Eigenvalues --- 0.19101 0.22235 0.24672 0.25086 0.25613 Eigenvalues --- 0.27292 0.28832 0.34249 0.34543 0.34561 Eigenvalues --- 0.34609 0.34647 0.34851 0.35046 0.36528 Eigenvalues --- 0.38805 0.44976 0.61401 0.66918 0.75536 Eigenvalues --- 0.77907 0.96823 1.018001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.12867 0.14062 -0.13501 -0.21076 0.06297 DIIS coeff's: 0.01350 Cosine: 0.938 > 0.500 Length: 0.925 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01929900 RMS(Int)= 0.00016259 Iteration 2 RMS(Cart)= 0.00020638 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002453 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91654 0.00009 0.00076 -0.00019 0.00057 2.91710 R2 2.06655 0.00000 0.00002 0.00006 0.00008 2.06663 R3 2.06924 0.00000 -0.00012 0.00015 0.00003 2.06928 R4 2.06655 0.00015 0.00008 0.00060 0.00068 2.06723 R5 2.89183 -0.00060 0.00152 -0.00249 -0.00097 2.89086 R6 2.74949 -0.00081 -0.00346 -0.00089 -0.00435 2.74514 R7 2.07111 -0.00015 -0.00060 -0.00043 -0.00103 2.07008 R8 2.28378 0.00025 -0.00166 0.00115 -0.00051 2.28328 R9 2.56138 -0.00134 0.00601 0.00122 0.00723 2.56862 R10 1.84927 -0.00231 0.00042 -0.00244 -0.00202 1.84725 R11 2.60011 -0.00122 0.00132 -0.00079 0.00053 2.60063 R12 1.91569 -0.00097 -0.00142 -0.00050 -0.00191 1.91378 R13 2.31029 0.00122 -0.00296 0.00252 -0.00044 2.30985 R14 2.88089 -0.00108 0.00140 -0.00194 -0.00054 2.88035 R15 2.06570 -0.00013 0.00019 -0.00077 -0.00059 2.06511 R16 2.07030 0.00006 -0.00001 0.00014 0.00013 2.07043 R17 2.06383 0.00022 -0.00143 0.00168 0.00025 2.06409 A1 1.92378 0.00005 0.00115 0.00107 0.00222 1.92600 A2 1.92646 0.00003 -0.00010 0.00128 0.00119 1.92764 A3 1.91972 0.00001 0.00030 -0.00201 -0.00170 1.91802 A4 1.90334 -0.00003 0.00009 -0.00067 -0.00057 1.90276 A5 1.90218 -0.00006 -0.00093 0.00009 -0.00083 1.90135 A6 1.88778 -0.00001 -0.00061 0.00022 -0.00037 1.88740 A7 1.89015 0.00005 0.00062 0.00105 0.00166 1.89181 A8 1.98434 -0.00035 0.00076 -0.00052 0.00025 1.98459 A9 1.89720 -0.00000 0.00052 -0.00342 -0.00284 1.89436 A10 1.94810 0.00055 0.00082 0.00377 0.00457 1.95266 A11 1.82000 -0.00002 -0.00041 0.00029 -0.00012 1.81988 A12 1.91622 -0.00021 -0.00247 -0.00125 -0.00370 1.91252 A13 2.15186 0.00011 0.00028 0.00119 0.00142 2.15328 A14 1.98146 0.00082 0.00109 -0.00190 -0.00085 1.98061 A15 2.14960 -0.00094 -0.00143 0.00037 -0.00111 2.14849 A16 1.85622 0.00009 0.00399 -0.00193 0.00206 1.85828 A17 2.25523 -0.00021 0.00073 -0.00075 -0.00009 2.25514 A18 2.04547 0.00014 -0.00220 0.00166 -0.00061 2.04486 A19 1.98085 0.00007 0.00125 -0.00154 -0.00037 1.98048 A20 2.10402 -0.00014 -0.00038 0.00052 0.00009 2.10411 A21 2.06703 0.00018 0.00168 -0.00139 0.00024 2.06728 A22 2.11212 -0.00004 -0.00122 0.00092 -0.00035 2.11177 A23 1.87922 0.00010 0.00100 0.00026 0.00128 1.88050 A24 1.89723 0.00004 -0.00114 -0.00101 -0.00213 1.89510 A25 2.01094 -0.00009 -0.00105 0.00093 -0.00012 2.01083 A26 1.87015 0.00011 -0.00070 0.00245 0.00180 1.87195 A27 1.90641 -0.00001 0.00096 -0.00010 0.00085 1.90726 A28 1.89506 -0.00012 0.00085 -0.00236 -0.00150 1.89355 D1 0.94537 -0.00015 0.00437 -0.00421 0.00016 0.94553 D2 3.12130 0.00036 0.00644 0.00112 0.00756 3.12886 D3 -1.02192 -0.00014 0.00425 -0.00337 0.00089 -1.02103 D4 -1.15825 -0.00016 0.00356 -0.00490 -0.00134 -1.15959 D5 1.01768 0.00035 0.00562 0.00043 0.00606 1.02374 D6 -3.12554 -0.00016 0.00344 -0.00405 -0.00061 -3.12615 D7 3.04323 -0.00018 0.00415 -0.00470 -0.00055 3.04268 D8 -1.06402 0.00033 0.00621 0.00063 0.00685 -1.05718 D9 1.07595 -0.00017 0.00403 -0.00386 0.00018 1.07612 D10 -1.10359 0.00010 -0.00007 -0.00021 -0.00028 -1.10387 D11 2.01380 -0.00033 -0.00253 -0.01554 -0.01807 1.99573 D12 2.98229 0.00013 -0.00210 -0.00293 -0.00502 2.97726 D13 -0.18351 -0.00030 -0.00456 -0.01826 -0.02281 -0.20632 D14 0.91462 0.00011 0.00066 -0.00351 -0.00286 0.91176 D15 -2.25117 -0.00032 -0.00180 -0.01884 -0.02065 -2.27182 D16 1.34418 -0.00010 0.01507 0.01314 0.02819 1.37238 D17 -1.73139 0.00007 0.02136 0.02579 0.04711 -1.68428 D18 -2.79455 0.00013 0.01708 0.01707 0.03417 -2.76038 D19 0.41306 0.00030 0.02338 0.02972 0.05309 0.46615 D20 -0.78529 0.00030 0.01553 0.01886 0.03443 -0.75086 D21 2.42233 0.00047 0.02182 0.03151 0.05334 2.47567 D22 -3.12207 0.00028 0.00125 0.01000 0.01124 -3.11083 D23 -0.00464 -0.00014 -0.00116 -0.00529 -0.00645 -0.01109 D24 -3.06698 0.00004 -0.00136 0.00224 0.00090 -3.06608 D25 0.08000 -0.00022 -0.00266 -0.00972 -0.01235 0.06765 D26 0.01058 -0.00012 -0.00750 -0.00993 -0.01745 -0.00687 D27 -3.12562 -0.00038 -0.00880 -0.02189 -0.03070 3.12686 D28 2.36325 0.00018 0.00823 0.01835 0.02660 2.38985 D29 -1.89953 0.00038 0.00746 0.02085 0.02829 -1.87124 D30 0.23135 0.00019 0.00698 0.01765 0.02462 0.25596 D31 -0.77293 -0.00008 0.00692 0.00634 0.01329 -0.75964 D32 1.24748 0.00012 0.00616 0.00884 0.01498 1.26246 D33 -2.90483 -0.00008 0.00567 0.00564 0.01130 -2.89353 Item Value Threshold Converged? Maximum Force 0.002306 0.002500 YES RMS Force 0.000473 0.001667 YES Maximum Displacement 0.082065 0.010000 NO RMS Displacement 0.019311 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543664 0.000000 3 C 2.492657 1.529776 0.000000 4 O 3.003937 2.415298 1.208258 0.000000 5 O 3.427999 2.417592 1.359253 2.258582 0.000000 6 N 2.509272 1.452666 2.471177 3.606038 2.628252 7 C 3.347199 2.555726 3.785535 4.860138 3.950927 8 O 4.392131 3.638715 4.692349 5.840599 4.551256 9 C 3.549496 3.029304 4.464495 5.319365 5.003317 10 H 1.093613 2.180166 2.684836 2.724546 3.835822 11 H 1.095013 2.182407 2.787818 3.387161 3.374702 12 H 1.093930 2.174593 3.448258 3.992191 4.343903 13 H 2.158281 1.095440 2.089593 2.628099 3.141783 14 H 3.086677 2.116373 2.591785 3.799369 2.215851 15 H 4.611565 3.930136 5.258363 6.107083 5.705866 16 H 3.673953 3.596246 5.109390 5.945042 5.674738 17 H 3.160743 2.654060 4.052815 4.712227 4.848617 18 H 4.141416 3.243604 1.885896 2.297492 0.977520 6 7 8 9 10 6 N 0.000000 7 C 1.376196 0.000000 8 O 2.257955 1.222320 0.000000 9 C 2.493086 1.524216 2.395030 0.000000 10 H 3.440684 4.324264 5.424011 4.346855 0.000000 11 H 2.775524 3.690919 4.529307 4.200192 1.782018 12 H 2.780796 3.161246 4.198508 3.006583 1.780239 13 H 2.092073 2.797814 3.975962 2.792276 2.486066 14 H 1.012727 2.007439 2.404190 3.380342 4.005293 15 H 3.271347 2.129032 2.604523 1.092808 5.370915 16 H 3.111533 2.141938 2.789248 1.095623 4.489376 17 H 2.668935 2.221402 3.307685 1.092269 3.737302 18 H 3.600574 4.918030 5.495252 5.936491 4.358699 11 12 13 14 15 11 H 0.000000 12 H 1.772466 0.000000 13 H 3.071748 2.499811 0.000000 14 H 3.028417 3.519894 2.923619 0.000000 15 H 5.269675 4.087572 3.559371 4.058444 0.000000 16 H 4.215706 2.868385 3.503959 3.939061 1.762074 17 H 4.032820 2.682848 2.092620 3.667126 1.781976 18 H 4.046671 5.133934 3.867101 3.166590 6.618649 16 17 18 16 H 0.000000 17 H 1.775555 0.000000 18 H 6.624745 5.711148 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608615 1.587679 0.983369 2 6 0 0.485788 0.490162 -0.095181 3 6 0 1.845861 -0.193975 -0.244747 4 8 0 2.839837 0.378761 -0.624051 5 8 0 1.841507 -1.497693 0.139787 6 7 0 -0.576026 -0.466831 0.163576 7 6 0 -1.931276 -0.338261 -0.038127 8 8 0 -2.698259 -1.223621 0.311069 9 6 0 -2.449849 0.935305 -0.695657 10 1 0 1.429908 2.268177 0.741731 11 1 0 0.793355 1.139924 1.965428 12 1 0 -0.321897 2.160099 1.039637 13 1 0 0.317704 0.971772 -1.064608 14 1 0 -0.316180 -1.334320 0.616962 15 1 0 -3.208165 0.647111 -1.427865 16 1 0 -2.948896 1.543582 0.066800 17 1 0 -1.690225 1.548536 -1.185525 18 1 0 2.757071 -1.822102 0.030029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9796957 0.9369385 0.7960992 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.6376914151 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397005687 A.U. after 12 cycles Convg = 0.3959D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004103775 RMS 0.000573468 Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.99D-01 RLast= 1.30D-01 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00232 0.00322 0.01348 0.01490 0.02117 Eigenvalues --- 0.02661 0.02930 0.03967 0.04240 0.04963 Eigenvalues --- 0.05538 0.05604 0.05625 0.07163 0.07221 Eigenvalues --- 0.08072 0.15793 0.15973 0.15994 0.16004 Eigenvalues --- 0.16013 0.16047 0.16277 0.16970 0.18125 Eigenvalues --- 0.19157 0.22329 0.24291 0.25028 0.26238 Eigenvalues --- 0.27290 0.28612 0.34263 0.34539 0.34561 Eigenvalues --- 0.34569 0.34646 0.34871 0.34902 0.35618 Eigenvalues --- 0.38338 0.45440 0.58964 0.65803 0.72439 Eigenvalues --- 0.86937 0.99474 1.017951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.13996 0.15648 -0.36106 -0.02587 0.13161 DIIS coeff's: -0.05561 0.01450 Cosine: 0.979 > 0.560 Length: 1.031 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01592173 RMS(Int)= 0.00008797 Iteration 2 RMS(Cart)= 0.00011905 RMS(Int)= 0.00000940 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91710 0.00004 0.00007 0.00061 0.00068 2.91778 R2 2.06663 -0.00002 -0.00000 0.00001 0.00000 2.06663 R3 2.06928 0.00003 -0.00000 0.00011 0.00010 2.06938 R4 2.06723 -0.00002 0.00009 0.00013 0.00021 2.06744 R5 2.89086 -0.00077 -0.00256 -0.00040 -0.00296 2.88790 R6 2.74514 0.00028 -0.00222 0.00054 -0.00168 2.74346 R7 2.07008 -0.00002 -0.00032 -0.00023 -0.00055 2.06953 R8 2.28328 0.00023 0.00021 0.00017 0.00038 2.28366 R9 2.56862 -0.00410 -0.00033 -0.00098 -0.00131 2.56731 R10 1.84725 -0.00148 -0.00308 -0.00009 -0.00317 1.84407 R11 2.60063 -0.00110 -0.00155 0.00008 -0.00147 2.59917 R12 1.91378 0.00005 -0.00246 0.00139 -0.00106 1.91271 R13 2.30985 0.00149 -0.00003 0.00139 0.00136 2.31121 R14 2.88035 -0.00089 -0.00161 -0.00109 -0.00270 2.87765 R15 2.06511 -0.00003 -0.00036 0.00002 -0.00034 2.06476 R16 2.07043 0.00007 -0.00010 0.00028 0.00019 2.07061 R17 2.06409 0.00013 0.00037 0.00003 0.00041 2.06449 A1 1.92600 -0.00012 0.00112 -0.00075 0.00036 1.92636 A2 1.92764 0.00000 0.00107 -0.00042 0.00064 1.92829 A3 1.91802 -0.00006 -0.00096 -0.00002 -0.00099 1.91704 A4 1.90276 0.00004 -0.00058 0.00030 -0.00029 1.90247 A5 1.90135 0.00009 -0.00043 0.00043 0.00000 1.90135 A6 1.88740 0.00005 -0.00025 0.00051 0.00026 1.88766 A7 1.89181 0.00001 -0.00022 0.00130 0.00109 1.89290 A8 1.98459 -0.00006 0.00022 -0.00086 -0.00065 1.98395 A9 1.89436 -0.00004 -0.00040 -0.00157 -0.00200 1.89236 A10 1.95266 0.00003 -0.00004 0.00202 0.00199 1.95465 A11 1.81988 0.00017 -0.00021 0.00303 0.00282 1.82270 A12 1.91252 -0.00009 0.00061 -0.00366 -0.00306 1.90946 A13 2.15328 0.00027 0.00093 0.00005 0.00098 2.15426 A14 1.98061 0.00023 0.00003 0.00037 0.00040 1.98100 A15 2.14849 -0.00048 -0.00085 -0.00034 -0.00119 2.14731 A16 1.85828 -0.00055 0.00249 -0.00358 -0.00109 1.85719 A17 2.25514 0.00008 0.00056 0.00010 0.00062 2.25576 A18 2.04486 0.00003 -0.00029 -0.00002 -0.00035 2.04451 A19 1.98048 -0.00012 -0.00059 -0.00044 -0.00106 1.97941 A20 2.10411 -0.00035 -0.00145 0.00025 -0.00121 2.10290 A21 2.06728 0.00037 0.00175 0.00040 0.00214 2.06942 A22 2.11177 -0.00002 -0.00029 -0.00062 -0.00092 2.11085 A23 1.88050 0.00011 0.00050 0.00138 0.00188 1.88238 A24 1.89510 0.00006 -0.00102 0.00003 -0.00099 1.89411 A25 2.01083 0.00006 0.00043 -0.00013 0.00029 2.01112 A26 1.87195 0.00001 0.00113 0.00019 0.00131 1.87325 A27 1.90726 -0.00010 -0.00028 -0.00009 -0.00038 1.90688 A28 1.89355 -0.00014 -0.00066 -0.00133 -0.00200 1.89156 D1 0.94553 0.00005 -0.00186 0.00392 0.00206 0.94759 D2 3.12886 0.00006 -0.00191 0.00694 0.00503 3.13389 D3 -1.02103 -0.00013 -0.00130 0.00052 -0.00078 -1.02180 D4 -1.15959 0.00008 -0.00255 0.00431 0.00177 -1.15783 D5 1.02374 0.00008 -0.00259 0.00733 0.00474 1.02847 D6 -3.12615 -0.00010 -0.00198 0.00091 -0.00107 -3.12722 D7 3.04268 0.00005 -0.00230 0.00396 0.00166 3.04434 D8 -1.05718 0.00006 -0.00235 0.00699 0.00463 -1.05254 D9 1.07612 -0.00013 -0.00174 0.00057 -0.00117 1.07495 D10 -1.10387 -0.00032 -0.00459 -0.01363 -0.01821 -1.12209 D11 1.99573 -0.00003 -0.00161 -0.01140 -0.01301 1.98272 D12 2.97726 -0.00027 -0.00469 -0.01491 -0.01959 2.95767 D13 -0.20632 0.00002 -0.00170 -0.01268 -0.01439 -0.22071 D14 0.91176 -0.00027 -0.00527 -0.01337 -0.01863 0.89313 D15 -2.27182 0.00001 -0.00229 -0.01114 -0.01343 -2.28525 D16 1.37238 0.00002 0.00970 0.00845 0.01816 1.39054 D17 -1.68428 0.00008 0.01574 0.01409 0.02983 -1.65445 D18 -2.76038 0.00001 0.00957 0.01111 0.02068 -2.73970 D19 0.46615 0.00007 0.01560 0.01675 0.03236 0.49851 D20 -0.75086 0.00017 0.00967 0.01376 0.02342 -0.72744 D21 2.47567 0.00024 0.01570 0.01940 0.03509 2.51076 D22 -3.11083 -0.00012 -0.00061 0.00003 -0.00059 -3.11142 D23 -0.01109 0.00019 0.00238 0.00226 0.00465 -0.00644 D24 -3.06608 -0.00004 -0.00051 -0.00302 -0.00353 -3.06961 D25 0.06765 0.00004 -0.00313 0.00114 -0.00199 0.06566 D26 -0.00687 -0.00010 -0.00637 -0.00847 -0.01483 -0.02170 D27 3.12686 -0.00002 -0.00898 -0.00431 -0.01329 3.11357 D28 2.38985 0.00005 0.00712 0.01023 0.01735 2.40720 D29 -1.87124 0.00015 0.00817 0.01120 0.01936 -1.85187 D30 0.25596 0.00005 0.00682 0.00940 0.01621 0.27218 D31 -0.75964 0.00013 0.00449 0.01441 0.01890 -0.74075 D32 1.26246 0.00023 0.00553 0.01538 0.02091 1.28337 D33 -2.89353 0.00013 0.00418 0.01358 0.01776 -2.87577 Item Value Threshold Converged? Maximum Force 0.004104 0.002500 NO RMS Force 0.000573 0.001667 YES Maximum Displacement 0.056978 0.010000 NO RMS Displacement 0.015928 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544024 0.000000 3 C 2.492657 1.528209 0.000000 4 O 3.012942 2.414673 1.208461 0.000000 5 O 3.421364 2.415999 1.358561 2.257417 0.000000 6 N 2.508315 1.451779 2.470793 3.604637 2.631116 7 C 3.353904 2.554596 3.781178 4.852665 3.951147 8 O 4.397017 3.637626 4.689102 5.834603 4.552532 9 C 3.567568 3.030663 4.458282 5.308128 5.001033 10 H 1.093615 2.180746 2.686738 2.737350 3.830997 11 H 1.095069 2.183233 2.788006 3.399191 3.364658 12 H 1.094044 2.174274 3.447547 3.999273 4.337527 13 H 2.156896 1.095149 2.090229 2.624205 3.146100 14 H 3.072809 2.114909 2.599342 3.807113 2.229566 15 H 4.632681 3.938919 5.258209 6.100463 5.708882 16 H 3.676193 3.584222 5.095021 5.926843 5.666842 17 H 3.193519 2.661400 4.047203 4.700073 4.845487 18 H 4.134596 3.239892 1.883344 2.294270 0.975841 6 7 8 9 10 6 N 0.000000 7 C 1.375419 0.000000 8 O 2.257105 1.223038 0.000000 9 C 2.492765 1.522789 2.393733 0.000000 10 H 3.439958 4.327925 5.427060 4.359144 0.000000 11 H 2.777207 3.704055 4.540547 4.225291 1.781881 12 H 2.777097 3.167724 4.201923 3.031708 1.780336 13 H 2.088887 2.787721 3.967948 2.778517 2.485091 14 H 1.012165 2.005635 2.401460 3.378438 3.996050 15 H 3.276190 2.129054 2.599050 1.092626 5.388529 16 H 3.103049 2.140029 2.794769 1.095721 4.484605 17 H 2.671784 2.220490 3.305729 1.092483 3.763051 18 H 3.601104 4.914983 5.493955 5.929487 4.353605 11 12 13 14 15 11 H 0.000000 12 H 1.772769 0.000000 13 H 3.071068 2.497040 0.000000 14 H 3.010851 3.500864 2.926988 0.000000 15 H 5.294541 4.114404 3.559724 4.062585 0.000000 16 H 4.231119 2.874190 3.473901 3.927625 1.762854 17 H 4.069806 2.729516 2.079882 3.669278 1.781763 18 H 4.037537 5.127169 3.868365 3.179447 6.616239 16 17 18 16 H 0.000000 17 H 1.774532 0.000000 18 H 6.613397 5.701960 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617347 1.583511 0.998043 2 6 0 0.486197 0.491272 -0.085388 3 6 0 1.842233 -0.194486 -0.247639 4 8 0 2.831409 0.372622 -0.648011 5 8 0 1.842039 -1.495114 0.144857 6 7 0 -0.577610 -0.462044 0.173772 7 6 0 -1.930555 -0.335233 -0.038916 8 8 0 -2.699184 -1.220247 0.310058 9 6 0 -2.446899 0.931209 -0.708543 10 1 0 1.436798 2.265373 0.754001 11 1 0 0.809190 1.131335 1.976771 12 1 0 -0.313027 2.155426 1.063220 13 1 0 0.310171 0.979639 -1.049683 14 1 0 -0.323448 -1.320471 0.645983 15 1 0 -3.212663 0.639598 -1.431314 16 1 0 -2.934602 1.552504 0.050894 17 1 0 -1.687747 1.534615 -1.211643 18 1 0 2.754543 -1.819436 0.024783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9702393 0.9362526 0.7981757 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.6702352661 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397059938 A.U. after 11 cycles Convg = 0.8141D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003552084 RMS 0.000443006 Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 9.35D-02 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00195 0.00233 0.01339 0.01495 0.02134 Eigenvalues --- 0.02956 0.03312 0.03968 0.04218 0.05093 Eigenvalues --- 0.05521 0.05611 0.05638 0.07170 0.07253 Eigenvalues --- 0.08072 0.15727 0.15988 0.15994 0.16007 Eigenvalues --- 0.16015 0.16056 0.16501 0.16974 0.18294 Eigenvalues --- 0.19203 0.22357 0.23840 0.25139 0.26327 Eigenvalues --- 0.27214 0.28550 0.33930 0.34320 0.34545 Eigenvalues --- 0.34567 0.34622 0.34685 0.34903 0.35149 Eigenvalues --- 0.38209 0.46979 0.56346 0.63997 0.70536 Eigenvalues --- 0.94361 0.95493 1.017661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.50023 -0.15188 -0.28727 -0.18073 0.04003 DIIS coeff's: 0.12647 -0.05448 0.00764 Cosine: 0.962 > 0.490 Length: 0.886 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02330124 RMS(Int)= 0.00021272 Iteration 2 RMS(Cart)= 0.00029743 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91778 0.00008 0.00026 0.00099 0.00125 2.91903 R2 2.06663 0.00003 0.00001 0.00013 0.00014 2.06677 R3 2.06938 0.00002 0.00009 0.00006 0.00015 2.06953 R4 2.06744 -0.00007 0.00029 -0.00020 0.00009 2.06753 R5 2.88790 -0.00027 -0.00337 -0.00030 -0.00366 2.88423 R6 2.74346 0.00084 -0.00203 0.00135 -0.00068 2.74278 R7 2.06953 -0.00008 -0.00052 -0.00053 -0.00105 2.06848 R8 2.28366 0.00018 0.00046 0.00005 0.00051 2.28417 R9 2.56731 -0.00355 -0.00130 -0.00205 -0.00335 2.56395 R10 1.84407 0.00008 -0.00402 0.00103 -0.00299 1.84109 R11 2.59917 -0.00042 -0.00202 0.00034 -0.00169 2.59748 R12 1.91271 0.00061 -0.00200 0.00159 -0.00041 1.91231 R13 2.31121 0.00073 0.00133 0.00024 0.00157 2.31277 R14 2.87765 -0.00028 -0.00282 -0.00027 -0.00308 2.87457 R15 2.06476 -0.00003 -0.00053 -0.00001 -0.00054 2.06422 R16 2.07061 0.00010 0.00009 0.00042 0.00051 2.07112 R17 2.06449 0.00006 0.00085 -0.00043 0.00042 2.06491 A1 1.92636 -0.00011 0.00081 -0.00057 0.00024 1.92660 A2 1.92829 0.00000 0.00109 -0.00020 0.00089 1.92918 A3 1.91704 -0.00005 -0.00143 -0.00005 -0.00148 1.91555 A4 1.90247 0.00004 -0.00056 0.00016 -0.00041 1.90206 A5 1.90135 0.00009 -0.00004 0.00036 0.00033 1.90168 A6 1.88766 0.00004 0.00012 0.00032 0.00044 1.88810 A7 1.89290 0.00008 0.00070 0.00047 0.00118 1.89408 A8 1.98395 0.00002 -0.00047 -0.00016 -0.00065 1.98329 A9 1.89236 -0.00003 -0.00211 0.00055 -0.00160 1.89076 A10 1.95465 -0.00018 0.00204 -0.00174 0.00031 1.95496 A11 1.82270 0.00007 0.00139 0.00200 0.00340 1.82609 A12 1.90946 0.00005 -0.00147 -0.00087 -0.00236 1.90710 A13 2.15426 0.00010 0.00144 -0.00027 0.00115 2.15541 A14 1.98100 -0.00003 -0.00007 -0.00009 -0.00017 1.98083 A15 2.14731 -0.00008 -0.00137 0.00024 -0.00114 2.14617 A16 1.85719 -0.00032 -0.00061 -0.00056 -0.00117 1.85602 A17 2.25576 0.00006 0.00022 0.00091 0.00107 2.25683 A18 2.04451 0.00006 0.00027 -0.00063 -0.00042 2.04409 A19 1.97941 -0.00013 -0.00125 -0.00064 -0.00194 1.97748 A20 2.10290 -0.00018 -0.00127 -0.00064 -0.00192 2.10099 A21 2.06942 0.00003 0.00142 0.00107 0.00248 2.07189 A22 2.11085 0.00015 -0.00017 -0.00046 -0.00064 2.11021 A23 1.88238 -0.00011 0.00113 -0.00004 0.00108 1.88345 A24 1.89411 0.00024 -0.00110 0.00158 0.00047 1.89458 A25 2.01112 0.00003 0.00059 -0.00020 0.00039 2.01151 A26 1.87325 -0.00004 0.00179 -0.00059 0.00118 1.87444 A27 1.90688 0.00002 -0.00032 0.00013 -0.00019 1.90669 A28 1.89156 -0.00014 -0.00192 -0.00090 -0.00283 1.88873 D1 0.94759 0.00007 -0.00167 0.00226 0.00059 0.94818 D2 3.13389 -0.00009 0.00120 0.00024 0.00144 3.13533 D3 -1.02180 -0.00003 -0.00258 -0.00058 -0.00316 -1.02497 D4 -1.15783 0.00010 -0.00220 0.00256 0.00036 -1.15746 D5 1.02847 -0.00006 0.00068 0.00054 0.00121 1.02968 D6 -3.12722 -0.00001 -0.00311 -0.00028 -0.00339 -3.13061 D7 3.04434 0.00008 -0.00212 0.00232 0.00020 3.04454 D8 -1.05254 -0.00008 0.00076 0.00030 0.00105 -1.05150 D9 1.07495 -0.00002 -0.00303 -0.00052 -0.00355 1.07140 D10 -1.12209 -0.00012 -0.01081 -0.01591 -0.02671 -1.14880 D11 1.98272 -0.00021 -0.01160 -0.01966 -0.03127 1.95146 D12 2.95767 -0.00007 -0.01215 -0.01482 -0.02697 2.93070 D13 -0.22071 -0.00016 -0.01295 -0.01857 -0.03152 -0.25223 D14 0.89313 -0.00008 -0.01226 -0.01409 -0.02634 0.86679 D15 -2.28525 -0.00017 -0.01305 -0.01784 -0.03089 -2.31614 D16 1.39054 0.00003 0.01596 0.01128 0.02725 1.41778 D17 -1.65445 0.00006 0.02739 0.01619 0.04361 -1.61084 D18 -2.73970 0.00001 0.01816 0.01042 0.02857 -2.71113 D19 0.49851 0.00004 0.02959 0.01533 0.04493 0.54344 D20 -0.72744 0.00002 0.02016 0.01132 0.03145 -0.69599 D21 2.51076 0.00005 0.03159 0.01623 0.04782 2.55858 D22 -3.11142 0.00005 0.00239 0.00236 0.00474 -3.10668 D23 -0.00644 -0.00003 0.00163 -0.00138 0.00027 -0.00617 D24 -3.06961 0.00014 -0.00126 0.00529 0.00401 -3.06560 D25 0.06566 0.00003 -0.00481 0.00060 -0.00423 0.06143 D26 -0.02170 0.00012 -0.01233 0.00053 -0.01178 -0.03348 D27 3.11357 0.00001 -0.01588 -0.00416 -0.02002 3.09355 D28 2.40720 0.00015 0.01629 0.01810 0.03438 2.44157 D29 -1.85187 0.00017 0.01837 0.01821 0.03658 -1.81529 D30 0.27218 0.00019 0.01543 0.01810 0.03353 0.30571 D31 -0.74075 0.00004 0.01271 0.01339 0.02609 -0.71466 D32 1.28337 0.00006 0.01480 0.01350 0.02830 1.31167 D33 -2.87577 0.00008 0.01186 0.01339 0.02525 -2.85052 Item Value Threshold Converged? Maximum Force 0.003552 0.002500 NO RMS Force 0.000443 0.001667 YES Maximum Displacement 0.093118 0.010000 NO RMS Displacement 0.023323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544683 0.000000 3 C 2.492685 1.526271 0.000000 4 O 3.025898 2.413876 1.208729 0.000000 5 O 3.404473 2.412756 1.356786 2.255366 0.000000 6 N 2.508042 1.451418 2.469129 3.601705 2.633267 7 C 3.365530 2.554117 3.774253 4.841645 3.950696 8 O 4.402300 3.636696 4.683865 5.825740 4.553996 9 C 3.594559 3.032997 4.449531 5.292944 4.998597 10 H 1.093689 2.181559 2.688059 2.754388 3.814994 11 H 1.095148 2.184520 2.789221 3.417971 3.339753 12 H 1.094091 2.173804 3.446421 4.008671 4.322815 13 H 2.155879 1.094595 2.090796 2.618296 3.154356 14 H 3.053956 2.114154 2.608740 3.816729 2.245149 15 H 4.665056 3.954945 5.262460 6.097251 5.719553 16 H 3.673983 3.562009 5.069428 5.895660 5.650204 17 H 3.247696 2.675004 4.041279 4.685717 4.843677 18 H 4.118307 3.234763 1.879873 2.290019 0.974260 6 7 8 9 10 6 N 0.000000 7 C 1.374526 0.000000 8 O 2.255789 1.223868 0.000000 9 C 2.492410 1.521159 2.392538 0.000000 10 H 3.439924 4.336439 5.431119 4.381115 0.000000 11 H 2.778230 3.720985 4.549472 4.258349 1.781747 12 H 2.775065 3.181948 4.207767 3.069924 1.780642 13 H 2.086456 2.777142 3.961150 2.763166 2.485426 14 H 1.011950 2.003443 2.397288 3.376191 3.982556 15 H 3.284495 2.128221 2.591001 1.092339 5.420233 16 H 3.088859 2.139149 2.804552 1.095992 4.475050 17 H 2.677210 2.219471 3.303134 1.092704 3.811142 18 H 3.600682 4.910574 5.492293 5.921675 4.337360 11 12 13 14 15 11 H 0.000000 12 H 1.773155 0.000000 13 H 3.070746 2.493400 0.000000 14 H 2.984781 3.477143 2.933163 0.000000 15 H 5.327340 4.154446 3.569153 4.069364 0.000000 16 H 4.244301 2.878595 3.428989 3.910474 1.763609 17 H 4.126750 2.804173 2.067821 3.673928 1.781591 18 H 4.014823 5.112507 3.873408 3.194182 6.621264 16 17 18 16 H 0.000000 17 H 1.773117 0.000000 18 H 6.592775 5.692937 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631293 1.572941 1.022590 2 6 0 0.486785 0.494165 -0.073497 3 6 0 1.836128 -0.195360 -0.256066 4 8 0 2.818766 0.364106 -0.683205 5 8 0 1.842960 -1.488188 0.155534 6 7 0 -0.579629 -0.456482 0.182719 7 6 0 -1.929661 -0.332532 -0.043937 8 8 0 -2.700221 -1.215109 0.309824 9 6 0 -2.443935 0.927692 -0.723113 10 1 0 1.451283 2.254875 0.780227 11 1 0 0.829437 1.108869 1.994559 12 1 0 -0.296859 2.146866 1.101197 13 1 0 0.301465 0.996194 -1.028358 14 1 0 -0.332944 -1.304156 0.677328 15 1 0 -3.226995 0.634817 -1.426139 16 1 0 -2.907657 1.568294 0.035694 17 1 0 -1.687940 1.514815 -1.250142 18 1 0 2.751908 -1.813105 0.023525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9591172 0.9349757 0.8014480 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.7296415911 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397111381 A.U. after 12 cycles Convg = 0.8293D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002160462 RMS 0.000370675 Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.43D-01 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00109 0.00233 0.01273 0.01445 0.02141 Eigenvalues --- 0.03034 0.03365 0.03974 0.04347 0.05133 Eigenvalues --- 0.05522 0.05626 0.05832 0.07183 0.07271 Eigenvalues --- 0.08132 0.15789 0.15974 0.16002 0.16012 Eigenvalues --- 0.16016 0.16066 0.16398 0.16885 0.18388 Eigenvalues --- 0.19220 0.22385 0.24306 0.25215 0.26920 Eigenvalues --- 0.27525 0.28721 0.34239 0.34541 0.34561 Eigenvalues --- 0.34612 0.34653 0.34835 0.35089 0.37003 Eigenvalues --- 0.38252 0.47012 0.55921 0.62788 0.69667 Eigenvalues --- 0.90189 1.01166 1.021721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.66657 -0.31299 -0.45475 0.04354 0.10197 DIIS coeff's: -0.02400 -0.02512 0.00493 -0.00015 Cosine: 0.991 > 0.500 Length: 0.985 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03251966 RMS(Int)= 0.00045138 Iteration 2 RMS(Cart)= 0.00059239 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91903 -0.00003 0.00103 -0.00001 0.00102 2.92005 R2 2.06677 0.00004 0.00009 0.00014 0.00023 2.06701 R3 2.06953 -0.00001 0.00013 -0.00005 0.00008 2.06961 R4 2.06753 -0.00007 0.00006 -0.00001 0.00005 2.06758 R5 2.88423 0.00055 -0.00272 0.00079 -0.00194 2.88230 R6 2.74278 0.00106 -0.00043 0.00116 0.00072 2.74351 R7 2.06848 -0.00008 -0.00080 -0.00065 -0.00145 2.06703 R8 2.28417 0.00027 0.00022 0.00053 0.00075 2.28492 R9 2.56395 -0.00216 -0.00275 -0.00200 -0.00475 2.55920 R10 1.84109 0.00158 -0.00232 0.00103 -0.00129 1.83979 R11 2.59748 0.00039 -0.00129 0.00015 -0.00114 2.59634 R12 1.91231 0.00089 -0.00010 0.00057 0.00047 1.91278 R13 2.31277 -0.00011 0.00129 0.00001 0.00130 2.31407 R14 2.87457 0.00034 -0.00245 0.00001 -0.00244 2.87213 R15 2.06422 0.00002 -0.00035 -0.00020 -0.00055 2.06368 R16 2.07112 0.00004 0.00041 0.00020 0.00061 2.07173 R17 2.06491 0.00003 0.00024 0.00031 0.00055 2.06546 A1 1.92660 -0.00009 -0.00008 0.00005 -0.00003 1.92658 A2 1.92918 -0.00006 0.00052 -0.00008 0.00045 1.92962 A3 1.91555 0.00002 -0.00106 -0.00016 -0.00123 1.91433 A4 1.90206 0.00005 -0.00023 -0.00004 -0.00027 1.90179 A5 1.90168 0.00005 0.00042 0.00003 0.00045 1.90213 A6 1.88810 0.00003 0.00044 0.00021 0.00065 1.88875 A7 1.89408 -0.00002 0.00103 -0.00039 0.00064 1.89472 A8 1.98329 0.00001 -0.00063 -0.00063 -0.00126 1.98204 A9 1.89076 0.00005 -0.00137 0.00037 -0.00101 1.88975 A10 1.95496 -0.00010 0.00043 0.00042 0.00086 1.95581 A11 1.82609 -0.00001 0.00313 0.00036 0.00349 1.82959 A12 1.90710 0.00008 -0.00235 -0.00004 -0.00240 1.90470 A13 2.15541 -0.00010 0.00110 -0.00020 0.00090 2.15631 A14 1.98083 -0.00016 -0.00010 0.00011 0.00001 1.98084 A15 2.14617 0.00026 -0.00105 -0.00000 -0.00106 2.14511 A16 1.85602 -0.00001 -0.00218 0.00213 -0.00005 1.85597 A17 2.25683 -0.00000 0.00088 -0.00009 0.00073 2.25756 A18 2.04409 0.00004 -0.00037 0.00001 -0.00043 2.04366 A19 1.97748 -0.00004 -0.00151 -0.00032 -0.00189 1.97559 A20 2.10099 0.00017 -0.00146 0.00036 -0.00110 2.09989 A21 2.07189 -0.00043 0.00197 -0.00132 0.00066 2.07255 A22 2.11021 0.00026 -0.00056 0.00094 0.00039 2.11060 A23 1.88345 -0.00016 0.00117 -0.00102 0.00015 1.88360 A24 1.89458 0.00018 0.00015 0.00131 0.00146 1.89603 A25 2.01151 -0.00005 0.00034 -0.00068 -0.00034 2.01117 A26 1.87444 -0.00005 0.00080 0.00038 0.00118 1.87561 A27 1.90669 0.00007 -0.00015 0.00018 0.00004 1.90673 A28 1.88873 0.00001 -0.00224 -0.00009 -0.00233 1.88640 D1 0.94818 0.00002 0.00088 0.00103 0.00190 0.95008 D2 3.13533 -0.00011 0.00178 0.00083 0.00261 3.13794 D3 -1.02497 0.00003 -0.00261 0.00062 -0.00199 -1.02696 D4 -1.15746 0.00005 0.00087 0.00110 0.00197 -1.15550 D5 1.02968 -0.00008 0.00177 0.00090 0.00267 1.03236 D6 -3.13061 0.00006 -0.00262 0.00069 -0.00193 -3.13254 D7 3.04454 0.00004 0.00067 0.00099 0.00166 3.04621 D8 -1.05150 -0.00009 0.00158 0.00079 0.00237 -1.04913 D9 1.07140 0.00005 -0.00282 0.00058 -0.00223 1.06917 D10 -1.14880 -0.00015 -0.02275 -0.01917 -0.04192 -1.19072 D11 1.95146 -0.00021 -0.02434 -0.02145 -0.04579 1.90566 D12 2.93070 -0.00008 -0.02302 -0.01836 -0.04138 2.88932 D13 -0.25223 -0.00013 -0.02461 -0.02065 -0.04525 -0.29748 D14 0.86679 -0.00012 -0.02231 -0.01874 -0.04105 0.82574 D15 -2.31614 -0.00017 -0.02390 -0.02103 -0.04493 -2.36107 D16 1.41778 0.00008 0.02210 0.01022 0.03232 1.45010 D17 -1.61084 0.00004 0.03484 0.01500 0.04985 -1.56099 D18 -2.71113 -0.00002 0.02333 0.00955 0.03288 -2.67825 D19 0.54344 -0.00005 0.03608 0.01433 0.05041 0.59385 D20 -0.69599 -0.00004 0.02598 0.01021 0.03618 -0.65981 D21 2.55858 -0.00008 0.03872 0.01498 0.05371 2.61229 D22 -3.10668 0.00001 0.00277 0.00135 0.00412 -3.10256 D23 -0.00617 -0.00006 0.00125 -0.00093 0.00033 -0.00585 D24 -3.06560 0.00011 0.00069 0.00569 0.00637 -3.05923 D25 0.06143 0.00020 -0.00161 0.00432 0.00271 0.06414 D26 -0.03348 0.00014 -0.01162 0.00108 -0.01053 -0.04401 D27 3.09355 0.00024 -0.01391 -0.00030 -0.01420 3.07936 D28 2.44157 0.00007 0.02576 0.01924 0.04500 2.48658 D29 -1.81529 0.00003 0.02740 0.01983 0.04723 -1.76805 D30 0.30571 0.00014 0.02483 0.02025 0.04508 0.35079 D31 -0.71466 0.00017 0.02345 0.01785 0.04130 -0.67335 D32 1.31167 0.00013 0.02509 0.01844 0.04353 1.35520 D33 -2.85052 0.00024 0.02252 0.01886 0.04138 -2.80914 Item Value Threshold Converged? Maximum Force 0.002160 0.002500 YES RMS Force 0.000371 0.001667 YES Maximum Displacement 0.133660 0.010000 NO RMS Displacement 0.032562 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545221 0.000000 3 C 2.492867 1.525246 0.000000 4 O 3.045761 2.413853 1.209127 0.000000 5 O 3.379678 2.409837 1.354271 2.252819 0.000000 6 N 2.507782 1.451800 2.469295 3.598943 2.640382 7 C 3.379325 2.554365 3.768230 4.827944 3.956545 8 O 4.408188 3.636787 4.681103 5.816000 4.564465 9 C 3.627734 3.033707 4.436791 5.268015 4.998031 10 H 1.093813 2.182108 2.689550 2.780199 3.790591 11 H 1.095190 2.185350 2.789161 3.444725 3.301496 12 H 1.094118 2.173401 3.445833 4.023829 4.301962 13 H 2.155036 1.093827 2.092064 2.608867 3.166423 14 H 3.032576 2.114429 2.622440 3.830595 2.267820 15 H 4.704692 3.974079 5.268246 6.089560 5.737811 16 H 3.666347 3.528031 5.032264 5.847037 5.629563 17 H 3.320226 2.690710 4.029674 4.658848 4.840077 18 H 4.097425 3.231375 1.877164 2.286467 0.973577 6 7 8 9 10 6 N 0.000000 7 C 1.373925 0.000000 8 O 2.255136 1.224555 0.000000 9 C 2.491255 1.519868 2.392213 0.000000 10 H 3.440051 4.346376 5.435529 4.406663 0.000000 11 H 2.779189 3.741115 4.560057 4.300212 1.781711 12 H 2.772421 3.198589 4.213063 3.119090 1.781051 13 H 2.084486 2.766169 3.954577 2.741737 2.485431 14 H 1.012197 2.001895 2.394403 3.373993 3.967712 15 H 3.293896 2.126991 2.579403 1.092050 5.458483 16 H 3.070271 2.139334 2.821966 1.096315 4.455057 17 H 2.682556 2.218310 3.299013 1.092994 3.874928 18 H 3.605387 4.911925 5.499331 5.914436 4.315734 11 12 13 14 15 11 H 0.000000 12 H 1.773627 0.000000 13 H 3.070200 2.490762 0.000000 14 H 2.955048 3.449036 2.940458 0.000000 15 H 5.367819 4.204552 3.581389 4.076329 0.000000 16 H 4.259986 2.880551 3.363853 3.892469 1.764399 17 H 4.202504 2.907657 2.051710 3.678392 1.781614 18 H 3.982954 5.094457 3.882476 3.216761 6.632582 16 17 18 16 H 0.000000 17 H 1.772119 0.000000 18 H 6.567393 5.679768 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647677 1.554424 1.058849 2 6 0 0.486665 0.497539 -0.056847 3 6 0 1.829249 -0.195098 -0.266837 4 8 0 2.799718 0.355749 -0.732395 5 8 0 1.849776 -1.476702 0.170337 6 7 0 -0.583319 -0.451440 0.192748 7 6 0 -1.930286 -0.328941 -0.048800 8 8 0 -2.704682 -1.207850 0.308079 9 6 0 -2.437487 0.924566 -0.742677 10 1 0 1.467584 2.238093 0.820571 11 1 0 0.855064 1.071066 2.019472 12 1 0 -0.277827 2.129488 1.158047 13 1 0 0.290691 1.019405 -0.997968 14 1 0 -0.345359 -1.289421 0.708215 15 1 0 -3.244905 0.631932 -1.417226 16 1 0 -2.865957 1.593952 0.012467 17 1 0 -1.684274 1.483788 -1.303548 18 1 0 2.754806 -1.802753 0.020454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9438074 0.9322223 0.8056662 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.6961650187 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397171879 A.U. after 12 cycles Convg = 0.8448D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002246870 RMS 0.000401546 Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 1.86D-01 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00027 0.00233 0.01124 0.01425 0.02141 Eigenvalues --- 0.02959 0.03329 0.03978 0.04363 0.05088 Eigenvalues --- 0.05529 0.05632 0.05962 0.07188 0.07300 Eigenvalues --- 0.08137 0.15904 0.15967 0.16003 0.16012 Eigenvalues --- 0.16020 0.16176 0.16363 0.16896 0.18432 Eigenvalues --- 0.19220 0.22390 0.24674 0.25312 0.27052 Eigenvalues --- 0.27594 0.29772 0.34258 0.34545 0.34562 Eigenvalues --- 0.34615 0.34658 0.34863 0.35118 0.38278 Eigenvalues --- 0.41627 0.45765 0.62311 0.68997 0.71096 Eigenvalues --- 0.88331 1.01806 1.252671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.76606 1.39570 -0.73604 -0.67491 0.15725 DIIS coeff's: 0.16737 -0.04609 -0.03724 0.00794 -0.00004 Cosine: 0.725 > 0.500 Length: 0.935 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04274189 RMS(Int)= 0.00080265 Iteration 2 RMS(Cart)= 0.00103672 RMS(Int)= 0.00002997 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92005 -0.00006 0.00140 -0.00002 0.00139 2.92143 R2 2.06701 0.00004 0.00010 0.00022 0.00032 2.06733 R3 2.06961 -0.00002 0.00019 -0.00008 0.00011 2.06972 R4 2.06758 -0.00009 0.00000 -0.00001 -0.00000 2.06758 R5 2.88230 0.00081 -0.00388 0.00121 -0.00266 2.87963 R6 2.74351 0.00079 -0.00037 0.00171 0.00134 2.74484 R7 2.06703 -0.00008 -0.00088 -0.00105 -0.00192 2.06511 R8 2.28492 0.00022 0.00026 0.00084 0.00110 2.28602 R9 2.55920 -0.00034 -0.00418 -0.00311 -0.00729 2.55191 R10 1.83979 0.00225 -0.00318 0.00156 -0.00162 1.83817 R11 2.59634 0.00110 -0.00187 0.00027 -0.00160 2.59474 R12 1.91278 0.00080 -0.00008 0.00086 0.00078 1.91356 R13 2.31407 -0.00092 0.00178 0.00003 0.00181 2.31588 R14 2.87213 0.00088 -0.00331 0.00002 -0.00329 2.86885 R15 2.06368 0.00005 -0.00038 -0.00033 -0.00071 2.06297 R16 2.07173 -0.00001 0.00052 0.00031 0.00083 2.07257 R17 2.06546 -0.00009 0.00022 0.00048 0.00070 2.06616 A1 1.92658 -0.00002 -0.00032 0.00010 -0.00021 1.92636 A2 1.92962 -0.00006 0.00065 -0.00013 0.00053 1.93015 A3 1.91433 0.00011 -0.00124 -0.00021 -0.00145 1.91287 A4 1.90179 0.00002 -0.00027 -0.00008 -0.00035 1.90145 A5 1.90213 -0.00003 0.00063 0.00000 0.00063 1.90276 A6 1.88875 -0.00002 0.00057 0.00032 0.00089 1.88964 A7 1.89472 0.00001 0.00132 -0.00057 0.00076 1.89547 A8 1.98204 0.00008 -0.00070 -0.00105 -0.00176 1.98028 A9 1.88975 0.00008 -0.00157 0.00059 -0.00100 1.88875 A10 1.95581 -0.00026 -0.00019 0.00070 0.00051 1.95633 A11 1.82959 -0.00007 0.00413 0.00061 0.00475 1.83433 A12 1.90470 0.00016 -0.00266 -0.00014 -0.00281 1.90189 A13 2.15631 -0.00021 0.00134 -0.00029 0.00104 2.15735 A14 1.98084 -0.00060 -0.00009 0.00004 -0.00006 1.98078 A15 2.14511 0.00081 -0.00130 0.00011 -0.00120 2.14391 A16 1.85597 0.00012 -0.00339 0.00315 -0.00023 1.85573 A17 2.25756 0.00013 0.00130 -0.00012 0.00104 2.25860 A18 2.04366 -0.00014 -0.00047 -0.00013 -0.00074 2.04292 A19 1.97559 0.00001 -0.00198 -0.00050 -0.00263 1.97295 A20 2.09989 0.00020 -0.00217 0.00052 -0.00165 2.09824 A21 2.07255 -0.00040 0.00306 -0.00201 0.00105 2.07360 A22 2.11060 0.00021 -0.00096 0.00146 0.00051 2.11111 A23 1.88360 -0.00022 0.00162 -0.00162 0.00000 1.88360 A24 1.89603 0.00020 0.00024 0.00215 0.00238 1.89842 A25 2.01117 -0.00010 0.00063 -0.00115 -0.00052 2.01064 A26 1.87561 -0.00004 0.00081 0.00068 0.00148 1.87709 A27 1.90673 0.00008 -0.00033 0.00024 -0.00009 1.90663 A28 1.88640 0.00008 -0.00291 -0.00015 -0.00306 1.88334 D1 0.95008 0.00006 0.00078 0.00168 0.00245 0.95254 D2 3.13794 -0.00022 0.00106 0.00139 0.00244 3.14038 D3 -1.02696 0.00010 -0.00392 0.00095 -0.00297 -1.02993 D4 -1.15550 0.00008 0.00089 0.00180 0.00268 -1.15281 D5 1.03236 -0.00019 0.00116 0.00151 0.00267 1.03503 D6 -3.13254 0.00013 -0.00381 0.00107 -0.00274 -3.13528 D7 3.04621 0.00008 0.00057 0.00161 0.00217 3.04838 D8 -1.04913 -0.00020 0.00084 0.00132 0.00216 -1.04697 D9 1.06917 0.00012 -0.00414 0.00088 -0.00325 1.06591 D10 -1.19072 -0.00013 -0.02646 -0.02995 -0.05642 -1.24713 D11 1.90566 -0.00022 -0.02792 -0.03357 -0.06151 1.84416 D12 2.88932 -0.00006 -0.02641 -0.02867 -0.05508 2.83425 D13 -0.29748 -0.00015 -0.02788 -0.03229 -0.06017 -0.35765 D14 0.82574 -0.00008 -0.02562 -0.02923 -0.05484 0.77090 D15 -2.36107 -0.00017 -0.02709 -0.03285 -0.05993 -2.42100 D16 1.45010 0.00014 0.02535 0.01579 0.04114 1.49125 D17 -1.56099 0.00007 0.03990 0.02341 0.06332 -1.49767 D18 -2.67825 0.00000 0.02643 0.01477 0.04120 -2.63705 D19 0.59385 -0.00006 0.04098 0.02239 0.06338 0.65722 D20 -0.65981 -0.00014 0.02975 0.01583 0.04558 -0.61423 D21 2.61229 -0.00020 0.04430 0.02346 0.06776 2.68004 D22 -3.10256 0.00000 0.00315 0.00212 0.00526 -3.09730 D23 -0.00585 -0.00012 0.00176 -0.00149 0.00028 -0.00557 D24 -3.05923 0.00019 0.00024 0.00933 0.00954 -3.04969 D25 0.06414 0.00033 -0.00211 0.00713 0.00501 0.06915 D26 -0.04401 0.00024 -0.01379 0.00197 -0.01181 -0.05583 D27 3.07936 0.00038 -0.01614 -0.00023 -0.01635 3.06301 D28 2.48658 0.00007 0.02905 0.03043 0.05949 2.54606 D29 -1.76805 0.00001 0.03099 0.03150 0.06249 -1.70556 D30 0.35079 0.00021 0.02782 0.03215 0.05997 0.41075 D31 -0.67335 0.00021 0.02668 0.02821 0.05489 -0.61846 D32 1.35520 0.00016 0.02862 0.02928 0.05790 1.41310 D33 -2.80914 0.00035 0.02545 0.02993 0.05537 -2.75377 Item Value Threshold Converged? Maximum Force 0.002247 0.002500 YES RMS Force 0.000402 0.001667 YES Maximum Displacement 0.175039 0.010000 NO RMS Displacement 0.042820 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545954 0.000000 3 C 2.493001 1.523837 0.000000 4 O 3.072541 2.413731 1.209708 0.000000 5 O 3.345119 2.405441 1.350414 2.249143 0.000000 6 N 2.507548 1.452509 2.469121 3.594016 2.650626 7 C 3.396961 2.554878 3.759767 4.807856 3.965518 8 O 4.415118 3.636982 4.677029 5.801211 4.580004 9 C 3.670923 3.035070 4.419475 5.232865 4.998133 10 H 1.093983 2.182726 2.691219 2.815493 3.755410 11 H 1.095249 2.186424 2.788883 3.480043 3.249362 12 H 1.094116 2.172981 3.444997 4.044296 4.272982 13 H 2.154187 1.092809 2.093778 2.596959 3.180914 14 H 3.005156 2.114936 2.640315 3.848206 2.298685 15 H 4.753870 3.998036 5.275147 6.077364 5.762753 16 H 3.656635 3.482310 4.980954 5.778670 5.601404 17 H 3.416973 2.715032 4.015865 4.622762 4.837515 18 H 4.068428 3.226397 1.873041 2.281317 0.972719 6 7 8 9 10 6 N 0.000000 7 C 1.373079 0.000000 8 O 2.254142 1.225511 0.000000 9 C 2.489789 1.518127 2.391793 0.000000 10 H 3.440281 4.359370 5.440839 4.440818 0.000000 11 H 2.780097 3.765736 4.571878 4.352943 1.781677 12 H 2.769520 3.220698 4.219814 3.183713 1.781585 13 H 2.082311 2.753361 3.947130 2.716515 2.485723 14 H 1.012611 1.999785 2.390283 3.371079 3.948461 15 H 3.305224 2.125199 2.564600 1.091677 5.506728 16 H 3.045694 2.139896 2.845578 1.096755 4.429174 17 H 2.691026 2.216688 3.292657 1.093364 3.962402 18 H 3.612014 4.914406 5.509837 5.905156 4.284554 11 12 13 14 15 11 H 0.000000 12 H 1.774244 0.000000 13 H 3.069642 2.487591 0.000000 14 H 2.917394 3.412693 2.948789 0.000000 15 H 5.416972 4.266955 3.598221 4.083809 0.000000 16 H 4.279651 2.885927 3.277326 3.869390 1.765411 17 H 4.300639 3.043932 2.040805 3.685421 1.781552 18 H 3.939809 5.069424 3.893133 3.247233 6.648250 16 17 18 16 H 0.000000 17 H 1.770808 0.000000 18 H 6.532216 5.663708 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669079 1.528253 1.106057 2 6 0 0.486658 0.501817 -0.035489 3 6 0 1.819814 -0.194256 -0.280963 4 8 0 2.772000 0.345341 -0.796297 5 8 0 1.860806 -1.459720 0.188654 6 7 0 -0.588002 -0.445374 0.204757 7 6 0 -1.930888 -0.324319 -0.054760 8 8 0 -2.710214 -1.198371 0.306575 9 6 0 -2.429081 0.920463 -0.766821 10 1 0 1.489451 2.213856 0.874249 11 1 0 0.887502 1.018917 2.050748 12 1 0 -0.252381 2.104529 1.232178 13 1 0 0.277639 1.049867 -0.957543 14 1 0 -0.361600 -1.271431 0.744899 15 1 0 -3.268353 0.630895 -1.402063 16 1 0 -2.808875 1.626832 -0.018709 17 1 0 -1.681971 1.441090 -1.371981 18 1 0 2.760375 -1.786692 0.015310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9237145 0.9285788 0.8116097 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.6804324876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397231757 A.U. after 12 cycles Convg = 0.8365D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003100871 RMS 0.000677782 Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.44D-01 DXMaxT set to 7.32D-01 Eigenvalues --- 0.00022 0.00233 0.01107 0.01419 0.02146 Eigenvalues --- 0.02923 0.03367 0.03978 0.04368 0.05070 Eigenvalues --- 0.05530 0.05639 0.05923 0.07181 0.07286 Eigenvalues --- 0.08107 0.15910 0.15953 0.15997 0.16011 Eigenvalues --- 0.16020 0.16180 0.16353 0.16896 0.18431 Eigenvalues --- 0.19207 0.22429 0.24836 0.25373 0.27055 Eigenvalues --- 0.27648 0.29866 0.34285 0.34545 0.34563 Eigenvalues --- 0.34617 0.34661 0.34854 0.35117 0.38258 Eigenvalues --- 0.41351 0.45687 0.62217 0.68895 0.73583 Eigenvalues --- 0.87176 1.01809 1.192621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.456 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: -0.26717 2.99767 -1.73050 Cosine: 0.857 > 0.840 Length: 1.090 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04234010 RMS(Int)= 0.00083581 Iteration 2 RMS(Cart)= 0.00104013 RMS(Int)= 0.00004007 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92143 -0.00016 0.00000 0.00079 0.00080 2.92223 R2 2.06733 0.00003 -0.00000 0.00030 0.00030 2.06763 R3 2.06972 -0.00004 -0.00000 0.00007 0.00007 2.06979 R4 2.06758 -0.00010 0.00010 -0.00006 0.00003 2.06761 R5 2.87963 0.00122 0.00002 -0.00055 -0.00052 2.87911 R6 2.74484 0.00036 -0.00045 0.00094 0.00050 2.74534 R7 2.06511 0.00001 -0.00007 -0.00183 -0.00190 2.06321 R8 2.28602 0.00015 -0.00009 0.00070 0.00060 2.28662 R9 2.55191 0.00253 0.00102 -0.00443 -0.00342 2.54849 R10 1.83817 0.00310 -0.00018 0.00039 0.00021 1.83839 R11 2.59474 0.00202 0.00006 0.00027 0.00033 2.59508 R12 1.91356 0.00062 -0.00018 0.00089 0.00071 1.91426 R13 2.31588 -0.00202 -0.00004 0.00040 0.00035 2.31623 R14 2.86885 0.00159 -0.00005 -0.00066 -0.00071 2.86813 R15 2.06297 0.00009 -0.00005 -0.00052 -0.00057 2.06240 R16 2.07257 -0.00011 0.00000 0.00059 0.00059 2.07316 R17 2.06616 -0.00018 0.00006 0.00014 0.00020 2.06636 A1 1.92636 0.00009 0.00023 0.00008 0.00030 1.92667 A2 1.93015 -0.00006 0.00010 0.00017 0.00027 1.93042 A3 1.91287 0.00021 -0.00028 -0.00024 -0.00052 1.91236 A4 1.90145 -0.00003 -0.00003 -0.00036 -0.00039 1.90106 A5 1.90276 -0.00015 -0.00002 -0.00005 -0.00006 1.90269 A6 1.88964 -0.00008 -0.00001 0.00040 0.00039 1.89004 A7 1.89547 0.00007 0.00015 -0.00023 -0.00008 1.89539 A8 1.98028 0.00011 0.00005 -0.00130 -0.00126 1.97902 A9 1.88875 0.00014 -0.00048 0.00111 0.00061 1.88936 A10 1.95633 -0.00043 0.00083 -0.00136 -0.00052 1.95580 A11 1.83433 -0.00017 0.00003 0.00270 0.00273 1.83706 A12 1.90189 0.00028 -0.00059 -0.00052 -0.00112 1.90077 A13 2.15735 -0.00028 0.00023 0.00056 0.00078 2.15813 A14 1.98078 -0.00118 0.00009 -0.00226 -0.00218 1.97859 A15 2.14391 0.00146 -0.00030 0.00145 0.00113 2.14504 A16 1.85573 0.00037 0.00021 -0.00050 -0.00029 1.85544 A17 2.25860 0.00013 -0.00005 0.00180 0.00155 2.26015 A18 2.04292 -0.00027 0.00020 -0.00218 -0.00219 2.04073 A19 1.97295 0.00015 0.00006 -0.00159 -0.00173 1.97123 A20 2.09824 0.00034 0.00019 -0.00137 -0.00120 2.09705 A21 2.07360 -0.00054 -0.00020 0.00056 0.00035 2.07395 A22 2.11111 0.00021 0.00002 0.00076 0.00077 2.11188 A23 1.88360 -0.00028 0.00025 -0.00141 -0.00116 1.88244 A24 1.89842 0.00023 -0.00050 0.00326 0.00275 1.90117 A25 2.01064 -0.00025 0.00007 -0.00123 -0.00116 2.00948 A26 1.87709 -0.00001 0.00016 0.00129 0.00144 1.87854 A27 1.90663 0.00011 0.00018 -0.00039 -0.00021 1.90642 A28 1.88334 0.00021 -0.00015 -0.00130 -0.00146 1.88189 D1 0.95254 0.00010 0.00018 0.00255 0.00273 0.95527 D2 3.14038 -0.00033 0.00142 -0.00034 0.00108 3.14146 D3 -1.02993 0.00019 0.00032 -0.00106 -0.00073 -1.03066 D4 -1.15281 0.00011 0.00000 0.00284 0.00284 -1.14997 D5 1.03503 -0.00031 0.00124 -0.00005 0.00119 1.03621 D6 -3.13528 0.00020 0.00014 -0.00076 -0.00062 -3.13590 D7 3.04838 0.00012 0.00012 0.00239 0.00252 3.05090 D8 -1.04697 -0.00031 0.00136 -0.00050 0.00086 -1.04611 D9 1.06591 0.00020 0.00026 -0.00121 -0.00095 1.06496 D10 -1.24713 -0.00015 -0.00106 -0.05212 -0.05318 -1.30031 D11 1.84416 -0.00023 -0.00131 -0.05751 -0.05882 1.78534 D12 2.83425 -0.00004 -0.00182 -0.04930 -0.05111 2.78314 D13 -0.35765 -0.00012 -0.00207 -0.05468 -0.05675 -0.41440 D14 0.77090 -0.00004 -0.00155 -0.04960 -0.05114 0.71975 D15 -2.42100 -0.00013 -0.00180 -0.05498 -0.05678 -2.47778 D16 1.49125 0.00022 0.00380 0.03408 0.03788 1.52913 D17 -1.49767 0.00011 0.00603 0.05142 0.05745 -1.44021 D18 -2.63705 0.00006 0.00469 0.03169 0.03638 -2.60067 D19 0.65722 -0.00005 0.00692 0.04903 0.05596 0.71318 D20 -0.61423 -0.00022 0.00485 0.03389 0.03873 -0.57550 D21 2.68004 -0.00033 0.00708 0.05123 0.05830 2.73835 D22 -3.09730 -0.00004 0.00046 0.00371 0.00417 -3.09313 D23 -0.00557 -0.00018 0.00021 -0.00165 -0.00143 -0.00700 D24 -3.04969 0.00028 -0.00107 0.01487 0.01378 -3.03590 D25 0.06915 0.00051 -0.00166 0.01194 0.01027 0.07941 D26 -0.05583 0.00035 -0.00326 -0.00196 -0.00521 -0.06104 D27 3.06301 0.00058 -0.00385 -0.00490 -0.00873 3.05428 D28 2.54606 0.00003 0.00250 0.05711 0.05960 2.60567 D29 -1.70556 -0.00000 0.00255 0.05959 0.06215 -1.64342 D30 0.41075 0.00028 0.00202 0.05952 0.06154 0.47230 D31 -0.61846 0.00027 0.00192 0.05412 0.05603 -0.56243 D32 1.41310 0.00023 0.00197 0.05661 0.05857 1.47167 D33 -2.75377 0.00051 0.00144 0.05654 0.05797 -2.69580 Item Value Threshold Converged? Maximum Force 0.003101 0.002500 NO RMS Force 0.000678 0.001667 YES Maximum Displacement 0.179545 0.010000 NO RMS Displacement 0.042402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546376 0.000000 3 C 2.493047 1.523561 0.000000 4 O 3.097596 2.414246 1.210028 0.000000 5 O 3.311178 2.402020 1.348605 2.248497 0.000000 6 N 2.507082 1.452772 2.468670 3.587946 2.659853 7 C 3.414112 2.556207 3.752721 4.788396 3.974593 8 O 4.419897 3.637067 4.673938 5.786625 4.595129 9 C 3.714683 3.037840 4.403869 5.198504 4.999169 10 H 1.094140 2.183436 2.692897 2.849602 3.720998 11 H 1.095287 2.187020 2.787848 3.511762 3.197925 12 H 1.094132 2.172985 3.444866 4.064066 4.244765 13 H 2.154272 1.091802 2.094916 2.585665 3.193538 14 H 2.978879 2.114113 2.655033 3.861843 2.324383 15 H 4.800707 4.021631 5.283800 6.067434 5.787792 16 H 3.648193 3.435705 4.928407 5.706867 5.572374 17 H 3.517996 2.745034 4.006203 4.590150 4.837612 18 H 4.041461 3.223625 1.871357 2.280570 0.972832 6 7 8 9 10 6 N 0.000000 7 C 1.373255 0.000000 8 O 2.253684 1.225697 0.000000 9 C 2.489864 1.517751 2.392123 0.000000 10 H 3.440392 4.372764 5.444737 4.476708 0.000000 11 H 2.780087 3.787865 4.579525 4.404126 1.781590 12 H 2.767948 3.243640 4.225304 3.250056 1.781687 13 H 2.080975 2.745108 3.942874 2.697637 2.486765 14 H 1.012984 1.999124 2.387948 3.370363 3.929398 15 H 3.316410 2.123790 2.550526 1.091375 5.553975 16 H 3.022542 2.141827 2.870481 1.097070 4.404275 17 H 2.701648 2.215647 3.284963 1.093470 4.057019 18 H 3.618268 4.917636 5.520385 5.897610 4.255822 11 12 13 14 15 11 H 0.000000 12 H 1.774541 0.000000 13 H 3.069575 2.487216 0.000000 14 H 2.881971 3.379210 2.954668 0.000000 15 H 5.462159 4.327145 3.619097 4.090798 0.000000 16 H 4.299435 2.896127 3.192107 3.850573 1.766355 17 H 4.399606 3.184552 2.045360 3.693959 1.781261 18 H 3.898461 5.046511 3.903336 3.272940 6.665421 16 17 18 16 H 0.000000 17 H 1.770210 0.000000 18 H 6.496599 5.650937 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690325 1.499725 1.152439 2 6 0 0.486617 0.506452 -0.015119 3 6 0 1.811212 -0.192204 -0.295412 4 8 0 2.743880 0.338254 -0.854797 5 8 0 1.871391 -1.444139 0.202358 6 7 0 -0.591554 -0.439857 0.214212 7 6 0 -1.931906 -0.319970 -0.059492 8 8 0 -2.715375 -1.187970 0.308050 9 6 0 -2.421915 0.916880 -0.790013 10 1 0 1.511477 2.187425 0.929012 11 1 0 0.918680 0.963158 2.079587 12 1 0 -0.226230 2.077027 1.306625 13 1 0 0.267738 1.080149 -0.917891 14 1 0 -0.374085 -1.256469 0.772772 15 1 0 -3.293423 0.632489 -1.382208 16 1 0 -2.749568 1.659625 -0.052086 17 1 0 -1.684463 1.394517 -1.440939 18 1 0 2.765586 -1.773372 0.006344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9028461 0.9247782 0.8174898 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.5854976239 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397331779 A.U. after 12 cycles Convg = 0.7505D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003893204 RMS 0.000782286 Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 2.32D-01 DXMaxT set to 7.32D-01 Eigenvalues --- 0.00000 0.00233 0.00713 0.01394 0.02155 Eigenvalues --- 0.02612 0.03839 0.04049 0.04364 0.05169 Eigenvalues --- 0.05483 0.05550 0.05641 0.07102 0.07212 Eigenvalues --- 0.08104 0.15596 0.15904 0.15974 0.16011 Eigenvalues --- 0.16021 0.16211 0.16345 0.17126 0.18515 Eigenvalues --- 0.19199 0.22463 0.24955 0.26108 0.27036 Eigenvalues --- 0.27706 0.31822 0.34005 0.34548 0.34563 Eigenvalues --- 0.34613 0.34660 0.34874 0.34896 0.38278 Eigenvalues --- 0.41062 0.47355 0.61258 0.64728 0.74047 Eigenvalues --- 0.94248 1.01742 3.911751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.16203 -0.16203 Cosine: 0.999 > 0.970 Length: 1.041 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.09051400 RMS(Int)= 0.00480287 Iteration 2 RMS(Cart)= 0.00548348 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00002301 RMS(Int)= 0.00002763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002763 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92223 -0.00024 0.00013 0.00005 0.00018 2.92241 R2 2.06763 0.00003 0.00005 0.00068 0.00073 2.06836 R3 2.06979 -0.00005 0.00001 0.00001 0.00002 2.06981 R4 2.06761 -0.00008 0.00001 -0.00042 -0.00041 2.06720 R5 2.87911 0.00133 -0.00008 0.00563 0.00555 2.88466 R6 2.74534 0.00011 0.00008 0.00355 0.00363 2.74897 R7 2.06321 0.00028 -0.00031 -0.00463 -0.00493 2.05827 R8 2.28662 -0.00006 0.00010 0.00151 0.00161 2.28823 R9 2.54849 0.00389 -0.00055 -0.00744 -0.00800 2.54050 R10 1.83839 0.00304 0.00003 0.00755 0.00758 1.84597 R11 2.59508 0.00199 0.00005 0.00532 0.00537 2.60045 R12 1.91426 0.00044 0.00011 0.00309 0.00321 1.91747 R13 2.31623 -0.00226 0.00006 -0.00238 -0.00232 2.31391 R14 2.86813 0.00163 -0.00012 0.00539 0.00527 2.87340 R15 2.06240 0.00011 -0.00009 -0.00071 -0.00080 2.06160 R16 2.07316 -0.00015 0.00010 0.00082 0.00092 2.07408 R17 2.06636 -0.00007 0.00003 -0.00110 -0.00106 2.06530 A1 1.92667 0.00014 0.00005 0.00009 0.00014 1.92681 A2 1.93042 -0.00005 0.00004 -0.00127 -0.00123 1.92919 A3 1.91236 0.00024 -0.00008 0.00339 0.00331 1.91566 A4 1.90106 -0.00006 -0.00006 -0.00039 -0.00045 1.90061 A5 1.90269 -0.00018 -0.00001 -0.00170 -0.00171 1.90098 A6 1.89004 -0.00010 0.00006 -0.00016 -0.00010 1.88994 A7 1.89539 0.00018 -0.00001 -0.00441 -0.00446 1.89093 A8 1.97902 0.00004 -0.00020 -0.00197 -0.00223 1.97679 A9 1.88936 0.00015 0.00010 0.00819 0.00829 1.89764 A10 1.95580 -0.00048 -0.00008 -0.00644 -0.00656 1.94925 A11 1.83706 -0.00019 0.00044 0.00030 0.00076 1.83783 A12 1.90077 0.00031 -0.00018 0.00507 0.00488 1.90566 A13 2.15813 -0.00001 0.00013 -0.00245 -0.00237 2.15575 A14 1.97859 -0.00130 -0.00035 -0.00870 -0.00911 1.96949 A15 2.14504 0.00131 0.00018 0.01031 0.01044 2.15548 A16 1.85544 0.00061 -0.00005 -0.00049 -0.00053 1.85491 A17 2.26015 -0.00038 0.00025 0.00728 0.00744 2.26758 A18 2.04073 0.00000 -0.00035 -0.00898 -0.00942 2.03131 A19 1.97123 0.00039 -0.00028 -0.00130 -0.00168 1.96955 A20 2.09705 0.00062 -0.00019 -0.00227 -0.00247 2.09458 A21 2.07395 -0.00107 0.00006 -0.00020 -0.00014 2.07381 A22 2.11188 0.00045 0.00012 0.00238 0.00250 2.11438 A23 1.88244 -0.00026 -0.00019 -0.00804 -0.00825 1.87419 A24 1.90117 0.00030 0.00045 0.01032 0.01077 1.91194 A25 2.00948 -0.00052 -0.00019 -0.00373 -0.00395 2.00554 A26 1.87854 0.00003 0.00023 0.00169 0.00194 1.88048 A27 1.90642 0.00019 -0.00003 -0.00193 -0.00202 1.90441 A28 1.88189 0.00030 -0.00024 0.00213 0.00188 1.88377 D1 0.95527 0.00012 0.00044 0.00582 0.00626 0.96153 D2 3.14146 -0.00034 0.00017 -0.00739 -0.00721 3.13424 D3 -1.03066 0.00018 -0.00012 0.00351 0.00340 -1.02726 D4 -1.14997 0.00014 0.00046 0.00707 0.00753 -1.14244 D5 1.03621 -0.00032 0.00019 -0.00613 -0.00594 1.03028 D6 -3.13590 0.00020 -0.00010 0.00477 0.00467 -3.13123 D7 3.05090 0.00014 0.00041 0.00592 0.00633 3.05722 D8 -1.04611 -0.00032 0.00014 -0.00728 -0.00714 -1.05325 D9 1.06496 0.00020 -0.00015 0.00362 0.00347 1.06843 D10 -1.30031 -0.00021 -0.00862 -0.11075 -0.11938 -1.41969 D11 1.78534 -0.00020 -0.00953 -0.12701 -0.13651 1.64883 D12 2.78314 -0.00005 -0.00828 -0.10034 -0.10865 2.67448 D13 -0.41440 -0.00004 -0.00919 -0.11660 -0.12579 -0.54018 D14 0.71975 -0.00006 -0.00829 -0.10321 -0.11152 0.60823 D15 -2.47778 -0.00004 -0.00920 -0.11947 -0.12865 -2.60643 D16 1.52913 0.00023 0.00614 0.04775 0.05390 1.58303 D17 -1.44021 0.00009 0.00931 0.07128 0.08056 -1.35965 D18 -2.60067 0.00012 0.00589 0.03529 0.04122 -2.55945 D19 0.71318 -0.00002 0.00907 0.05882 0.06787 0.78105 D20 -0.57550 -0.00020 0.00628 0.03506 0.04135 -0.53415 D21 2.73835 -0.00034 0.00945 0.05859 0.06801 2.80636 D22 -3.09313 -0.00012 0.00068 0.00604 0.00677 -3.08636 D23 -0.00700 -0.00016 -0.00023 -0.01054 -0.01083 -0.01783 D24 -3.03590 0.00025 0.00223 0.05139 0.05364 -2.98226 D25 0.07941 0.00061 0.00166 0.04780 0.04950 0.12891 D26 -0.06104 0.00036 -0.00084 0.02795 0.02708 -0.03396 D27 3.05428 0.00072 -0.00141 0.02437 0.02293 3.07721 D28 2.60567 -0.00005 0.00966 0.12264 0.13233 2.73800 D29 -1.64342 -0.00000 0.01007 0.12574 0.13581 -1.50761 D30 0.47230 0.00025 0.00997 0.13376 0.14372 0.61601 D31 -0.56243 0.00031 0.00908 0.11895 0.12805 -0.43438 D32 1.47167 0.00036 0.00949 0.12205 0.13153 1.60320 D33 -2.69580 0.00061 0.00939 0.13007 0.13944 -2.55636 Item Value Threshold Converged? Maximum Force 0.003893 0.002500 NO RMS Force 0.000782 0.001667 YES Maximum Displacement 0.397930 0.010000 NO RMS Displacement 0.090847 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546473 0.000000 3 C 2.491500 1.526497 0.000000 4 O 3.149552 2.416127 1.210880 0.000000 5 O 3.224875 2.393932 1.344375 2.251786 0.000000 6 N 2.506912 1.454691 2.467237 3.570773 2.678890 7 C 3.444270 2.564977 3.747964 4.754658 4.002465 8 O 4.416213 3.639131 4.673730 5.760412 4.632625 9 C 3.806022 3.054394 4.388540 5.141118 5.016605 10 H 1.094526 2.183915 2.692712 2.921067 3.629119 11 H 1.095298 2.186224 2.780297 3.574057 3.068849 12 H 1.093914 2.175331 3.446178 4.106604 4.174448 13 H 2.158588 1.089191 2.096180 2.558310 3.214645 14 H 2.938640 2.111310 2.665722 3.867448 2.351645 15 H 4.886467 4.076549 5.322894 6.070088 5.858763 16 H 3.627501 3.335628 4.816988 5.548341 5.509096 17 H 3.754525 2.843100 4.024713 4.558858 4.870316 18 H 3.976848 3.221810 1.870234 2.287716 0.976843 6 7 8 9 10 6 N 0.000000 7 C 1.376097 0.000000 8 O 2.253554 1.224469 0.000000 9 C 2.494603 1.520540 2.395266 0.000000 10 H 3.441346 4.400737 5.443952 4.561056 0.000000 11 H 2.775480 3.816264 4.567641 4.498473 1.781625 12 H 2.772831 3.290012 4.227007 3.388405 1.780734 13 H 2.084195 2.751413 3.952816 2.693643 2.491917 14 H 1.014682 2.001876 2.386032 3.376495 3.897067 15 H 3.338503 2.119767 2.520322 1.090952 5.651528 16 H 2.978939 2.152527 2.931549 1.097554 4.352832 17 H 2.734443 2.215019 3.262890 1.092908 4.296842 18 H 3.632768 4.936222 5.550762 5.901844 4.182469 11 12 13 14 15 11 H 0.000000 12 H 1.774309 0.000000 13 H 3.071184 2.497192 0.000000 14 H 2.824280 3.336698 2.962129 0.000000 15 H 5.532023 4.435565 3.692069 4.102292 0.000000 16 H 4.328943 2.924024 3.025856 3.831597 1.767659 17 H 4.615904 3.497862 2.131562 3.717608 1.779181 18 H 3.797754 4.993242 3.923616 3.299657 6.727830 16 17 18 16 H 0.000000 17 H 1.771362 0.000000 18 H 6.422509 5.661261 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729444 1.415052 1.258533 2 6 0 0.487669 0.517228 0.022801 3 6 0 1.799138 -0.180869 -0.327773 4 8 0 2.685923 0.342870 -0.964594 5 8 0 1.902086 -1.404033 0.220509 6 7 0 -0.595658 -0.435750 0.208177 7 6 0 -1.937650 -0.312405 -0.070190 8 8 0 -2.723721 -1.169986 0.311871 9 6 0 -2.420681 0.919545 -0.819204 10 1 0 1.556617 2.106972 1.071394 11 1 0 0.969081 0.804731 2.135893 12 1 0 -0.173213 1.992578 1.478355 13 1 0 0.262807 1.152837 -0.832638 14 1 0 -0.382039 -1.259388 0.760958 15 1 0 -3.366738 0.660542 -1.296768 16 1 0 -2.617126 1.729762 -0.105353 17 1 0 -1.729507 1.298358 -1.576321 18 1 0 2.787891 -1.738255 -0.020050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8709518 0.9139788 0.8281803 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.1641310984 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397570322 A.U. after 12 cycles Convg = 0.8003D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006961439 RMS 0.001242937 Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.88D-01 RLast= 4.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00233 0.00641 0.01404 0.02180 Eigenvalues --- 0.02873 0.03885 0.04064 0.04378 0.05220 Eigenvalues --- 0.05475 0.05572 0.05623 0.07101 0.07305 Eigenvalues --- 0.08102 0.15643 0.15906 0.15982 0.16015 Eigenvalues --- 0.16032 0.16206 0.16346 0.17129 0.18428 Eigenvalues --- 0.19092 0.22615 0.24941 0.26167 0.27216 Eigenvalues --- 0.27882 0.33054 0.34029 0.34547 0.34564 Eigenvalues --- 0.34609 0.34672 0.34872 0.34901 0.38279 Eigenvalues --- 0.41366 0.48080 0.60286 0.64298 0.72738 Eigenvalues --- 0.94524 1.01744 3.954361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.76539 0.23461 Cosine: 0.969 > 0.500 Length: 0.819 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03689093 RMS(Int)= 0.00063425 Iteration 2 RMS(Cart)= 0.00078054 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92241 -0.00048 -0.00004 0.00095 0.00091 2.92332 R2 2.06836 0.00003 -0.00017 0.00055 0.00038 2.06873 R3 2.06981 -0.00012 -0.00000 0.00001 0.00000 2.06981 R4 2.06720 0.00020 0.00010 0.00005 0.00015 2.06734 R5 2.88466 0.00057 -0.00130 -0.00020 -0.00150 2.88316 R6 2.74897 -0.00136 -0.00085 0.00118 0.00033 2.74930 R7 2.05827 0.00173 0.00116 -0.00216 -0.00100 2.05727 R8 2.28823 -0.00146 -0.00038 0.00064 0.00026 2.28849 R9 2.54050 0.00696 0.00188 -0.00533 -0.00346 2.53704 R10 1.84597 -0.00042 -0.00178 0.00114 -0.00064 1.84532 R11 2.60045 -0.00086 -0.00126 0.00020 -0.00106 2.59939 R12 1.91747 -0.00083 -0.00075 0.00154 0.00079 1.91826 R13 2.31391 -0.00090 0.00054 0.00042 0.00097 2.31488 R14 2.87340 -0.00024 -0.00124 -0.00107 -0.00231 2.87110 R15 2.06160 0.00018 0.00019 -0.00063 -0.00044 2.06116 R16 2.07408 -0.00028 -0.00021 0.00078 0.00056 2.07464 R17 2.06530 0.00084 0.00025 0.00069 0.00094 2.06623 A1 1.92681 0.00029 -0.00003 0.00071 0.00068 1.92749 A2 1.92919 0.00000 0.00029 0.00015 0.00044 1.92964 A3 1.91566 -0.00009 -0.00078 -0.00148 -0.00225 1.91341 A4 1.90061 -0.00013 0.00011 -0.00015 -0.00004 1.90057 A5 1.90098 -0.00011 0.00040 0.00008 0.00048 1.90146 A6 1.88994 0.00003 0.00002 0.00069 0.00071 1.89065 A7 1.89093 0.00063 0.00105 0.00054 0.00159 1.89253 A8 1.97679 -0.00036 0.00052 -0.00150 -0.00097 1.97582 A9 1.89764 0.00004 -0.00194 0.00133 -0.00062 1.89702 A10 1.94925 -0.00022 0.00154 -0.00128 0.00027 1.94952 A11 1.83783 -0.00006 -0.00018 0.00425 0.00407 1.84189 A12 1.90566 -0.00000 -0.00115 -0.00284 -0.00399 1.90167 A13 2.15575 0.00179 0.00056 0.00174 0.00230 2.15806 A14 1.96949 -0.00027 0.00214 -0.00270 -0.00056 1.96893 A15 2.15548 -0.00147 -0.00245 0.00062 -0.00182 2.15366 A16 1.85491 0.00142 0.00013 0.00070 0.00082 1.85573 A17 2.26758 -0.00368 -0.00174 -0.00086 -0.00266 2.26493 A18 2.03131 0.00206 0.00221 -0.00165 0.00051 2.03182 A19 1.96955 0.00158 0.00039 -0.00183 -0.00148 1.96807 A20 2.09458 0.00225 0.00058 0.00047 0.00105 2.09563 A21 2.07381 -0.00403 0.00003 -0.00312 -0.00309 2.07072 A22 2.11438 0.00181 -0.00059 0.00268 0.00210 2.11648 A23 1.87419 0.00037 0.00194 -0.00045 0.00149 1.87568 A24 1.91194 0.00024 -0.00253 0.00346 0.00093 1.91287 A25 2.00554 -0.00181 0.00093 -0.00351 -0.00258 2.00295 A26 1.88048 0.00021 -0.00046 0.00209 0.00163 1.88211 A27 1.90441 0.00064 0.00047 0.00130 0.00178 1.90619 A28 1.88377 0.00046 -0.00044 -0.00250 -0.00295 1.88083 D1 0.96153 0.00014 -0.00147 0.00253 0.00107 0.96260 D2 3.13424 0.00007 0.00169 0.00024 0.00193 3.13617 D3 -1.02726 -0.00014 -0.00080 -0.00342 -0.00422 -1.03148 D4 -1.14244 0.00011 -0.00177 0.00215 0.00039 -1.14205 D5 1.03028 0.00005 0.00139 -0.00014 0.00125 1.03153 D6 -3.13123 -0.00017 -0.00110 -0.00380 -0.00490 -3.13613 D7 3.05722 0.00013 -0.00148 0.00214 0.00066 3.05788 D8 -1.05325 0.00006 0.00168 -0.00015 0.00152 -1.05173 D9 1.06843 -0.00015 -0.00081 -0.00381 -0.00463 1.06380 D10 -1.41969 -0.00050 0.02801 -0.07988 -0.05188 -1.47157 D11 1.64883 0.00013 0.03203 -0.08498 -0.05296 1.59587 D12 2.67448 -0.00035 0.02549 -0.07748 -0.05198 2.62251 D13 -0.54018 0.00028 0.02951 -0.08257 -0.05306 -0.59324 D14 0.60823 -0.00019 0.02616 -0.07595 -0.04978 0.55845 D15 -2.60643 0.00043 0.03018 -0.08105 -0.05087 -2.65730 D16 1.58303 -0.00010 -0.01265 0.04613 0.03348 1.61651 D17 -1.35965 -0.00009 -0.01890 0.07536 0.05647 -1.30318 D18 -2.55945 0.00029 -0.00967 0.04474 0.03506 -2.52439 D19 0.78105 0.00031 -0.01592 0.07397 0.05805 0.83911 D20 -0.53415 0.00009 -0.00970 0.04746 0.03775 -0.49640 D21 2.80636 0.00011 -0.01596 0.07669 0.06074 2.86709 D22 -3.08636 -0.00053 -0.00159 0.00431 0.00271 -3.08365 D23 -0.01783 0.00025 0.00254 -0.00073 0.00183 -0.01600 D24 -2.98226 -0.00044 -0.01259 0.01333 0.00073 -2.98153 D25 0.12891 0.00042 -0.01161 0.01461 0.00298 0.13189 D26 -0.03396 -0.00039 -0.00635 -0.01506 -0.02140 -0.05536 D27 3.07721 0.00048 -0.00538 -0.01378 -0.01914 3.05807 D28 2.73800 -0.00045 -0.03104 0.08151 0.05046 2.78845 D29 -1.50761 0.00013 -0.03186 0.08557 0.05372 -1.45389 D30 0.61601 -0.00035 -0.03372 0.08247 0.04876 0.66477 D31 -0.43438 0.00043 -0.03004 0.08277 0.05272 -0.38166 D32 1.60320 0.00101 -0.03086 0.08683 0.05598 1.65918 D33 -2.55636 0.00053 -0.03271 0.08373 0.05103 -2.50534 Item Value Threshold Converged? Maximum Force 0.006961 0.002500 NO RMS Force 0.001243 0.001667 YES Maximum Displacement 0.120589 0.010000 NO RMS Displacement 0.036979 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546955 0.000000 3 C 2.492682 1.525701 0.000000 4 O 3.176610 2.416988 1.211017 0.000000 5 O 3.194442 2.391332 1.342546 2.249175 0.000000 6 N 2.506667 1.454868 2.466938 3.562052 2.694884 7 C 3.456309 2.563041 3.738387 4.727674 4.018433 8 O 4.424037 3.638885 4.671021 5.740131 4.659446 9 C 3.829839 3.046411 4.362109 5.089747 5.016334 10 H 1.094725 2.184981 2.695657 2.959965 3.594656 11 H 1.095298 2.186971 2.782119 3.606870 3.026542 12 H 1.093992 2.174162 3.445927 4.127637 4.149111 13 H 2.158162 1.088659 2.098219 2.552311 3.224017 14 H 2.914568 2.112118 2.686547 3.884705 2.392186 15 H 4.905608 4.080080 5.314378 6.035056 5.879669 16 H 3.611812 3.283902 4.755038 5.462467 5.476867 17 H 3.818199 2.859289 4.001952 4.505917 4.866764 18 H 3.953701 3.219513 1.868960 2.284852 0.976503 6 7 8 9 10 6 N 0.000000 7 C 1.375536 0.000000 8 O 2.254173 1.224981 0.000000 9 C 2.490788 1.519318 2.395991 0.000000 10 H 3.441809 4.409050 5.449793 4.576968 0.000000 11 H 2.775937 3.833597 4.581815 4.528699 1.781760 12 H 2.769781 3.305254 4.233268 3.429903 1.781266 13 H 2.081083 2.737066 3.941355 2.664072 2.493777 14 H 1.015100 2.000749 2.385951 3.372610 3.880799 15 H 3.343250 2.119643 2.513887 1.090717 5.666851 16 H 2.953428 2.152355 2.953730 1.097852 4.320679 17 H 2.740126 2.212556 3.253082 1.093403 4.355920 18 H 3.644086 4.944531 5.571183 5.890823 4.154609 11 12 13 14 15 11 H 0.000000 12 H 1.774827 0.000000 13 H 3.070985 2.493217 0.000000 14 H 2.793576 3.301379 2.965927 0.000000 15 H 5.554618 4.462095 3.683800 4.106495 0.000000 16 H 4.336257 2.929467 2.934455 3.807769 1.768763 17 H 4.675246 3.590557 2.135765 3.722468 1.780522 18 H 3.766203 4.973294 3.931322 3.338842 6.739264 16 17 18 16 H 0.000000 17 H 1.770101 0.000000 18 H 6.380916 5.642355 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744531 1.385394 1.298259 2 6 0 0.485500 0.517497 0.044175 3 6 0 1.788822 -0.176512 -0.339839 4 8 0 2.648705 0.339031 -1.019087 5 8 0 1.922414 -1.384971 0.229555 6 7 0 -0.599618 -0.435408 0.220613 7 6 0 -1.937629 -0.309536 -0.072618 8 8 0 -2.731220 -1.164023 0.302403 9 6 0 -2.404196 0.920977 -0.831881 10 1 0 1.570971 2.080355 1.118124 11 1 0 0.992918 0.754213 2.158255 12 1 0 -0.155150 1.958629 1.540733 13 1 0 0.247543 1.173765 -0.791210 14 1 0 -0.398078 -1.248112 0.794477 15 1 0 -3.370954 0.683627 -1.277646 16 1 0 -2.552374 1.752353 -0.130357 17 1 0 -1.721193 1.262527 -1.614429 18 1 0 2.802276 -1.716722 -0.033774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8494742 0.9118828 0.8350075 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.2318295240 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397677637 A.U. after 12 cycles Convg = 0.6801D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008437765 RMS 0.001319232 Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00232 0.00632 0.01294 0.01696 Eigenvalues --- 0.02269 0.03796 0.04020 0.04425 0.05205 Eigenvalues --- 0.05480 0.05567 0.05635 0.06884 0.07243 Eigenvalues --- 0.08092 0.15414 0.15796 0.15970 0.15990 Eigenvalues --- 0.16069 0.16251 0.16341 0.17053 0.18106 Eigenvalues --- 0.19154 0.21744 0.24947 0.26252 0.26467 Eigenvalues --- 0.27403 0.29272 0.34033 0.34550 0.34560 Eigenvalues --- 0.34618 0.34652 0.34875 0.34979 0.36940 Eigenvalues --- 0.38861 0.47053 0.60497 0.65234 0.72252 Eigenvalues --- 0.94871 1.01763 2.267271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.863 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.55446 -1.55446 Cosine: 0.863 > 0.500 Length: 1.254 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06879539 RMS(Int)= 0.00284882 Iteration 2 RMS(Cart)= 0.00323658 RMS(Int)= 0.00006969 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00006952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92332 -0.00068 0.00142 -0.00206 -0.00065 2.92268 R2 2.06873 -0.00004 0.00058 0.00014 0.00072 2.06945 R3 2.06981 -0.00016 0.00000 -0.00059 -0.00058 2.06923 R4 2.06734 0.00017 0.00023 -0.00002 0.00020 2.06755 R5 2.88316 0.00073 -0.00234 0.00282 0.00048 2.88364 R6 2.74930 -0.00134 0.00052 0.00269 0.00321 2.75251 R7 2.05727 0.00175 -0.00156 0.00099 -0.00057 2.05670 R8 2.28849 -0.00115 0.00040 0.00008 0.00048 2.28897 R9 2.53704 0.00844 -0.00537 -0.00183 -0.00720 2.52984 R10 1.84532 -0.00013 -0.00100 0.00376 0.00276 1.84808 R11 2.59939 -0.00004 -0.00165 0.00123 -0.00042 2.59897 R12 1.91826 -0.00101 0.00123 0.00184 0.00306 1.92132 R13 2.31488 -0.00175 0.00150 -0.00155 -0.00005 2.31483 R14 2.87110 0.00043 -0.00359 0.00264 -0.00095 2.87015 R15 2.06116 0.00019 -0.00069 0.00054 -0.00015 2.06100 R16 2.07464 -0.00031 0.00087 -0.00011 0.00077 2.07541 R17 2.06623 0.00062 0.00145 0.00016 0.00162 2.06785 A1 1.92749 0.00027 0.00105 -0.00019 0.00086 1.92834 A2 1.92964 -0.00003 0.00069 -0.00171 -0.00102 1.92862 A3 1.91341 0.00021 -0.00350 0.00193 -0.00157 1.91184 A4 1.90057 -0.00016 -0.00007 0.00029 0.00022 1.90079 A5 1.90146 -0.00024 0.00075 -0.00085 -0.00010 1.90136 A6 1.89065 -0.00006 0.00110 0.00055 0.00165 1.89230 A7 1.89253 0.00085 0.00248 0.00335 0.00581 1.89834 A8 1.97582 -0.00048 -0.00151 -0.00070 -0.00220 1.97362 A9 1.89702 0.00011 -0.00096 0.00578 0.00477 1.90179 A10 1.94952 -0.00044 0.00041 -0.00501 -0.00458 1.94493 A11 1.84189 -0.00024 0.00632 -0.00259 0.00369 1.84558 A12 1.90167 0.00022 -0.00620 -0.00067 -0.00686 1.89480 A13 2.15806 0.00176 0.00358 0.00238 0.00595 2.16401 A14 1.96893 -0.00100 -0.00086 -0.00367 -0.00455 1.96438 A15 2.15366 -0.00071 -0.00282 0.00204 -0.00079 2.15287 A16 1.85573 0.00131 0.00128 0.00003 0.00131 1.85704 A17 2.26493 -0.00350 -0.00413 -0.00831 -0.01278 2.25215 A18 2.03182 0.00181 0.00079 0.00283 0.00327 2.03509 A19 1.96807 0.00165 -0.00231 0.00441 0.00176 1.96983 A20 2.09563 0.00176 0.00163 0.00320 0.00480 2.10044 A21 2.07072 -0.00340 -0.00480 -0.00803 -0.01286 2.05786 A22 2.11648 0.00166 0.00326 0.00511 0.00833 2.12481 A23 1.87568 0.00028 0.00231 0.00290 0.00520 1.88088 A24 1.91287 0.00048 0.00144 0.00315 0.00456 1.91743 A25 2.00295 -0.00193 -0.00401 -0.00922 -0.01324 1.98971 A26 1.88211 0.00021 0.00254 0.00125 0.00375 1.88586 A27 1.90619 0.00053 0.00277 0.00222 0.00501 1.91120 A28 1.88083 0.00055 -0.00458 0.00024 -0.00437 1.87646 D1 0.96260 0.00016 0.00166 -0.00112 0.00055 0.96314 D2 3.13617 -0.00011 0.00300 -0.00558 -0.00258 3.13359 D3 -1.03148 -0.00006 -0.00656 -0.00281 -0.00938 -1.04086 D4 -1.14205 0.00020 0.00060 -0.00024 0.00038 -1.14167 D5 1.03153 -0.00006 0.00194 -0.00469 -0.00275 1.02878 D6 -3.13613 -0.00001 -0.00762 -0.00192 -0.00955 3.13751 D7 3.05788 0.00016 0.00102 -0.00107 -0.00004 3.05784 D8 -1.05173 -0.00010 0.00236 -0.00553 -0.00316 -1.05489 D9 1.06380 -0.00005 -0.00720 -0.00276 -0.00996 1.05384 D10 -1.47157 -0.00059 -0.08064 -0.04254 -0.12319 -1.59476 D11 1.59587 0.00012 -0.08233 -0.03144 -0.11377 1.48210 D12 2.62251 -0.00029 -0.08080 -0.04060 -0.12140 2.50110 D13 -0.59324 0.00042 -0.08248 -0.02950 -0.11198 -0.70522 D14 0.55845 -0.00018 -0.07738 -0.03559 -0.11296 0.44549 D15 -2.65730 0.00053 -0.07907 -0.02449 -0.10354 -2.76084 D16 1.61651 -0.00000 0.05204 -0.01214 0.03990 1.65641 D17 -1.30318 -0.00011 0.08778 -0.00646 0.08132 -1.22186 D18 -2.52439 0.00042 0.05450 -0.01208 0.04242 -2.48197 D19 0.83911 0.00031 0.09024 -0.00640 0.08384 0.92295 D20 -0.49640 0.00001 0.05868 -0.01856 0.04012 -0.45628 D21 2.86709 -0.00010 0.09442 -0.01288 0.08154 2.94864 D22 -3.08365 -0.00064 0.00421 -0.00956 -0.00534 -3.08899 D23 -0.01600 0.00019 0.00284 0.00152 0.00435 -0.01166 D24 -2.98153 -0.00021 0.00113 -0.00344 -0.00234 -2.98387 D25 0.13189 0.00057 0.00464 0.00792 0.01251 0.14440 D26 -0.05536 -0.00005 -0.03327 -0.00905 -0.04226 -0.09762 D27 3.05807 0.00073 -0.02976 0.00232 -0.02742 3.03065 D28 2.78845 -0.00050 0.07843 0.01954 0.09794 2.88639 D29 -1.45389 0.00015 0.08350 0.02433 0.10783 -1.34606 D30 0.66477 -0.00012 0.07580 0.02060 0.09640 0.76118 D31 -0.38166 0.00028 0.08195 0.03101 0.11294 -0.26872 D32 1.65918 0.00094 0.08702 0.03580 0.12283 1.78201 D33 -2.50534 0.00067 0.07932 0.03207 0.11141 -2.39393 Item Value Threshold Converged? Maximum Force 0.008438 0.002500 NO RMS Force 0.001319 0.001667 YES Maximum Displacement 0.251502 0.010000 NO RMS Displacement 0.069168 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546613 0.000000 3 C 2.497816 1.525956 0.000000 4 O 3.243017 2.421217 1.211273 0.000000 5 O 3.128628 2.384875 1.338734 2.245515 0.000000 6 N 2.505958 1.456568 2.464701 3.537373 2.725356 7 C 3.464835 2.556663 3.722084 4.669151 4.055932 8 O 4.432587 3.638284 4.667522 5.691146 4.720391 9 C 3.839727 3.016208 4.306367 4.978011 5.016367 10 H 1.095107 2.185587 2.703273 3.055654 3.516777 11 H 1.094989 2.185696 2.787068 3.682745 2.936332 12 H 1.094099 2.172788 3.449120 4.180790 4.095660 13 H 2.161157 1.088357 2.101033 2.539542 3.237503 14 H 2.882259 2.116977 2.717363 3.902772 2.458864 15 H 4.902666 4.069961 5.295436 5.954839 5.927372 16 H 3.537487 3.161907 4.616934 5.274545 5.395894 17 H 3.902565 2.873096 3.951972 4.388648 4.859904 18 H 3.911196 3.216706 1.867607 2.281989 0.977964 6 7 8 9 10 6 N 0.000000 7 C 1.375314 0.000000 8 O 2.257055 1.224954 0.000000 9 C 2.480641 1.518817 2.401030 0.000000 10 H 3.442592 4.413654 5.455761 4.575232 0.000000 11 H 2.772201 3.847101 4.598706 4.547804 1.781959 12 H 2.768309 3.318945 4.239806 3.466141 1.781603 13 H 2.077380 2.711454 3.919594 2.600059 2.501808 14 H 1.016721 2.002939 2.394206 3.366729 3.859005 15 H 3.350417 2.123019 2.511583 1.090635 5.657411 16 H 2.900683 2.155544 3.006095 1.098257 4.216352 17 H 2.741679 2.203701 3.227281 1.094258 4.436664 18 H 3.663751 4.965751 5.616068 5.870816 4.100357 11 12 13 14 15 11 H 0.000000 12 H 1.775721 0.000000 13 H 3.072208 2.491870 0.000000 14 H 2.748980 3.254975 2.971880 0.000000 15 H 5.558649 4.462165 3.651027 4.117941 0.000000 16 H 4.300685 2.892743 2.748254 3.765401 1.771438 17 H 4.748488 3.722174 2.137183 3.723397 1.784315 18 H 3.707830 4.937796 3.943370 3.399330 6.769831 16 17 18 16 H 0.000000 17 H 1.768293 0.000000 18 H 6.282945 5.606598 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754199 1.324456 1.371465 2 6 0 0.478203 0.516339 0.081975 3 6 0 1.772141 -0.161944 -0.358706 4 8 0 2.567830 0.331762 -1.127026 5 8 0 1.973920 -1.332827 0.258164 6 7 0 -0.603480 -0.447432 0.232628 7 6 0 -1.936344 -0.309036 -0.076901 8 8 0 -2.743449 -1.164151 0.266423 9 6 0 -2.364704 0.935878 -0.834200 10 1 0 1.578067 2.028437 1.213633 11 1 0 1.014269 0.653121 2.196494 12 1 0 -0.142951 1.884699 1.651294 13 1 0 0.218710 1.206053 -0.718950 14 1 0 -0.417158 -1.251895 0.825793 15 1 0 -3.370729 0.762296 -1.217952 16 1 0 -2.404913 1.793707 -0.149597 17 1 0 -1.699841 1.204983 -1.660602 18 1 0 2.841526 -1.661798 -0.050790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8109151 0.9100799 0.8495563 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.5477218099 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.397884374 A.U. after 13 cycles Convg = 0.3373D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011690092 RMS 0.001530548 Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 4.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00233 0.00574 0.01408 0.01931 Eigenvalues --- 0.02321 0.03890 0.04013 0.04416 0.05231 Eigenvalues --- 0.05484 0.05586 0.05650 0.07023 0.07379 Eigenvalues --- 0.08045 0.15589 0.15753 0.15968 0.15995 Eigenvalues --- 0.16083 0.16227 0.16337 0.17028 0.18036 Eigenvalues --- 0.19049 0.22257 0.25052 0.26231 0.27320 Eigenvalues --- 0.29145 0.30653 0.34352 0.34552 0.34576 Eigenvalues --- 0.34623 0.34669 0.34874 0.35096 0.36881 Eigenvalues --- 0.39130 0.47491 0.60430 0.65699 0.72684 Eigenvalues --- 0.94839 1.01767 1.903051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15564 -0.96302 0.75387 0.05352 Cosine: 0.828 > 0.710 Length: 1.189 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02289299 RMS(Int)= 0.00041083 Iteration 2 RMS(Cart)= 0.00043029 RMS(Int)= 0.00004826 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004826 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92268 -0.00081 -0.00085 -0.00094 -0.00179 2.92089 R2 2.06945 -0.00009 -0.00023 0.00045 0.00022 2.06968 R3 2.06923 -0.00009 -0.00009 -0.00008 -0.00017 2.06906 R4 2.06755 0.00014 -0.00006 0.00036 0.00030 2.06785 R5 2.88364 0.00054 0.00099 0.00061 0.00160 2.88524 R6 2.75251 -0.00153 0.00004 0.00085 0.00089 2.75340 R7 2.05670 0.00132 0.00099 -0.00113 -0.00015 2.05655 R8 2.28897 -0.00100 -0.00022 -0.00016 -0.00038 2.28860 R9 2.52984 0.01169 0.00210 0.00134 0.00344 2.53328 R10 1.84808 -0.00141 0.00054 0.00003 0.00057 1.84866 R11 2.59897 0.00136 0.00050 0.00179 0.00229 2.60126 R12 1.92132 -0.00219 -0.00033 -0.00006 -0.00040 1.92093 R13 2.31483 -0.00249 -0.00067 -0.00048 -0.00115 2.31368 R14 2.87015 0.00108 0.00143 0.00069 0.00213 2.87228 R15 2.06100 -0.00001 0.00038 -0.00074 -0.00036 2.06064 R16 2.07541 -0.00040 -0.00038 0.00009 -0.00030 2.07511 R17 2.06785 0.00018 -0.00045 0.00051 0.00007 2.06791 A1 1.92834 0.00040 -0.00042 0.00182 0.00140 1.92974 A2 1.92862 0.00009 -0.00045 0.00024 -0.00021 1.92841 A3 1.91184 0.00054 0.00140 0.00004 0.00144 1.91327 A4 1.90079 -0.00035 0.00009 -0.00134 -0.00125 1.89954 A5 1.90136 -0.00048 -0.00031 -0.00127 -0.00159 1.89978 A6 1.89230 -0.00023 -0.00031 0.00046 0.00015 1.89245 A7 1.89834 0.00116 -0.00014 0.00382 0.00369 1.90202 A8 1.97362 -0.00051 0.00056 -0.00109 -0.00053 1.97309 A9 1.90179 -0.00004 0.00080 0.00104 0.00187 1.90366 A10 1.94493 -0.00083 -0.00058 -0.00406 -0.00464 1.94029 A11 1.84558 -0.00043 -0.00275 0.00066 -0.00209 1.84349 A12 1.89480 0.00065 0.00189 -0.00019 0.00169 1.89649 A13 2.16401 0.00155 -0.00081 0.00396 0.00315 2.16716 A14 1.96438 -0.00140 0.00023 -0.00370 -0.00347 1.96091 A15 2.15287 -0.00012 0.00078 -0.00034 0.00044 2.15331 A16 1.85704 0.00131 -0.00043 0.00157 0.00114 1.85818 A17 2.25215 -0.00169 -0.00024 -0.00159 -0.00160 2.25055 A18 2.03509 0.00062 0.00060 -0.00222 -0.00137 2.03372 A19 1.96983 0.00109 0.00156 -0.00065 0.00116 1.97098 A20 2.10044 0.00012 0.00003 -0.00102 -0.00098 2.09946 A21 2.05786 -0.00057 0.00050 -0.00058 -0.00007 2.05778 A22 2.12481 0.00046 -0.00053 0.00157 0.00105 2.12586 A23 1.88088 -0.00014 0.00005 -0.00050 -0.00046 1.88043 A24 1.91743 0.00075 -0.00062 0.00472 0.00412 1.92155 A25 1.98971 -0.00139 0.00024 -0.00545 -0.00521 1.98450 A26 1.88586 0.00028 -0.00084 0.00343 0.00260 1.88846 A27 1.91120 0.00004 -0.00055 -0.00123 -0.00179 1.90941 A28 1.87646 0.00054 0.00160 -0.00051 0.00110 1.87756 D1 0.96314 0.00021 -0.00111 0.00574 0.00463 0.96777 D2 3.13359 -0.00035 -0.00157 0.00258 0.00101 3.13460 D3 -1.04086 0.00011 0.00176 0.00236 0.00412 -1.03674 D4 -1.14167 0.00032 -0.00066 0.00607 0.00542 -1.13626 D5 1.02878 -0.00024 -0.00112 0.00291 0.00179 1.03057 D6 3.13751 0.00022 0.00222 0.00269 0.00491 -3.14077 D7 3.05784 0.00021 -0.00088 0.00533 0.00446 3.06230 D8 -1.05489 -0.00035 -0.00134 0.00217 0.00083 -1.05406 D9 1.05384 0.00011 0.00200 0.00194 0.00395 1.05779 D10 -1.59476 -0.00043 0.02910 -0.06888 -0.03978 -1.63454 D11 1.48210 0.00011 0.03236 -0.07013 -0.03776 1.44434 D12 2.50110 -0.00004 0.02889 -0.06742 -0.03853 2.46258 D13 -0.70522 0.00050 0.03214 -0.06867 -0.03651 -0.74174 D14 0.44549 -0.00012 0.02858 -0.06546 -0.03689 0.40860 D15 -2.76084 0.00041 0.03184 -0.06670 -0.03488 -2.79571 D16 1.65641 0.00008 -0.02371 0.02929 0.00558 1.66199 D17 -1.22186 -0.00023 -0.03725 0.05146 0.01421 -1.20765 D18 -2.48197 0.00060 -0.02391 0.03042 0.00651 -2.47546 D19 0.92295 0.00029 -0.03746 0.05259 0.01514 0.93808 D20 -0.45628 0.00000 -0.02645 0.02881 0.00237 -0.45391 D21 2.94864 -0.00030 -0.03999 0.05098 0.01099 2.95963 D22 -3.08899 -0.00065 -0.00338 -0.00259 -0.00597 -3.09496 D23 -0.01166 -0.00005 -0.00022 -0.00364 -0.00385 -0.01551 D24 -2.98387 0.00042 -0.00382 0.01433 0.01054 -2.97333 D25 0.14440 0.00076 -0.00311 0.01272 0.00964 0.15404 D26 -0.09762 0.00067 0.00925 -0.00735 0.00187 -0.09575 D27 3.03065 0.00102 0.00996 -0.00897 0.00097 3.03162 D28 2.88639 -0.00043 -0.03258 0.07180 0.03923 2.92562 D29 -1.34606 0.00024 -0.03386 0.07820 0.04435 -1.30171 D30 0.76118 0.00053 -0.03206 0.07728 0.04521 0.80639 D31 -0.26872 -0.00009 -0.03184 0.07014 0.03830 -0.23041 D32 1.78201 0.00058 -0.03312 0.07654 0.04342 1.82543 D33 -2.39393 0.00087 -0.03132 0.07561 0.04428 -2.34965 Item Value Threshold Converged? Maximum Force 0.011690 0.002500 NO RMS Force 0.001531 0.001667 YES Maximum Displacement 0.084738 0.010000 NO RMS Displacement 0.022914 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545666 0.000000 3 C 2.501025 1.526804 0.000000 4 O 3.266378 2.423809 1.211073 0.000000 5 O 3.108753 2.384315 1.340556 2.247233 0.000000 6 N 2.505110 1.457039 2.461888 3.526949 2.732614 7 C 3.466488 2.557205 3.718627 4.653084 4.067203 8 O 4.428672 3.637551 4.665044 5.675328 4.734419 9 C 3.848973 3.017016 4.299962 4.956881 5.024537 10 H 1.095225 2.185855 2.710491 3.092640 3.496772 11 H 1.094898 2.184641 2.787914 3.704787 2.906328 12 H 1.094258 2.173125 3.452592 4.202053 4.079066 13 H 2.161647 1.088281 2.100122 2.534857 3.241627 14 H 2.874387 2.116381 2.717737 3.897628 2.467886 15 H 4.903317 4.075265 5.301023 5.946787 5.948820 16 H 3.516686 3.126359 4.576022 5.219643 5.371646 17 H 3.951942 2.902617 3.962071 4.381244 4.879477 18 H 3.901378 3.217764 1.870166 2.285303 0.978268 6 7 8 9 10 6 N 0.000000 7 C 1.376526 0.000000 8 O 2.256977 1.224347 0.000000 9 C 2.482586 1.519943 2.402221 0.000000 10 H 3.442812 4.415145 5.452471 4.582468 0.000000 11 H 2.771631 3.850591 4.596369 4.559188 1.781185 12 H 2.768176 3.322035 4.234462 3.482467 1.780817 13 H 2.078954 2.712360 3.920267 2.598943 2.502295 14 H 1.016512 2.004592 2.395034 3.368984 3.853742 15 H 3.355385 2.123523 2.508847 1.090443 5.658817 16 H 2.887061 2.159406 3.025056 1.098100 4.184991 17 H 2.752729 2.201134 3.215257 1.094293 4.489211 18 H 3.666038 4.970475 5.623107 5.872748 4.092311 11 12 13 14 15 11 H 0.000000 12 H 1.775872 0.000000 13 H 3.072242 2.495361 0.000000 14 H 2.739899 3.245157 2.973027 0.000000 15 H 5.559767 4.461084 3.659786 4.121575 0.000000 16 H 4.292953 2.886242 2.697663 3.758317 1.772824 17 H 4.791855 3.783895 2.174182 3.730696 1.783057 18 H 3.689899 4.929380 3.947290 3.403811 6.786747 16 17 18 16 H 0.000000 17 H 1.768909 0.000000 18 H 6.253463 5.617332 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754589 1.304010 1.394858 2 6 0 0.477546 0.518911 0.092572 3 6 0 1.769022 -0.154372 -0.365590 4 8 0 2.545416 0.331589 -1.157898 5 8 0 1.990382 -1.315791 0.266228 6 7 0 -0.601408 -0.450657 0.229531 7 6 0 -1.935336 -0.310273 -0.079907 8 8 0 -2.741675 -1.166365 0.260607 9 6 0 -2.363306 0.939124 -0.832288 10 1 0 1.575286 2.014363 1.248664 11 1 0 1.020557 0.618715 2.206297 12 1 0 -0.143023 1.856493 1.688893 13 1 0 0.216790 1.220819 -0.697167 14 1 0 -0.414270 -1.257908 0.818276 15 1 0 -3.384172 0.782892 -1.182275 16 1 0 -2.360877 1.805369 -0.157428 17 1 0 -1.720247 1.181797 -1.683794 18 1 0 2.851743 -1.647806 -0.057548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7982801 0.9085746 0.8532169 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.4609052568 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398044188 A.U. after 11 cycles Convg = 0.9849D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010396805 RMS 0.001389028 Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 1.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00120 0.00234 0.01386 0.01837 Eigenvalues --- 0.02305 0.03842 0.04025 0.04275 0.05274 Eigenvalues --- 0.05480 0.05604 0.05636 0.06912 0.07302 Eigenvalues --- 0.07771 0.14676 0.15645 0.15922 0.15988 Eigenvalues --- 0.16042 0.16122 0.16345 0.16819 0.17281 Eigenvalues --- 0.18687 0.22281 0.24156 0.25260 0.27099 Eigenvalues --- 0.28797 0.30733 0.34499 0.34512 0.34568 Eigenvalues --- 0.34626 0.34704 0.34896 0.35670 0.36495 Eigenvalues --- 0.38495 0.47750 0.55323 0.61111 0.72814 Eigenvalues --- 0.74296 0.96339 1.017731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 6.89263 -5.89263 Cosine: 0.942 > 0.500 Length: 0.941 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.18030448 RMS(Int)= 0.02504617 Iteration 2 RMS(Cart)= 0.02970036 RMS(Int)= 0.00100302 Iteration 3 RMS(Cart)= 0.00074688 RMS(Int)= 0.00077364 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00077364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92089 -0.00069 -0.00777 -0.02429 -0.03206 2.88883 R2 2.06968 -0.00006 0.00097 0.00166 0.00263 2.07231 R3 2.06906 -0.00007 -0.00075 -0.00305 -0.00380 2.06526 R4 2.06785 0.00007 0.00130 0.00133 0.00264 2.07048 R5 2.88524 0.00025 0.00695 0.01604 0.02299 2.90824 R6 2.75340 -0.00170 0.00387 0.00901 0.01288 2.76629 R7 2.05655 0.00144 -0.00063 0.01808 0.01745 2.07400 R8 2.28860 -0.00117 -0.00164 -0.00967 -0.01132 2.27728 R9 2.53328 0.01040 0.01494 0.04526 0.06020 2.59348 R10 1.84866 -0.00174 0.00249 0.00555 0.00804 1.85670 R11 2.60126 0.00038 0.00994 0.00983 0.01977 2.62103 R12 1.92093 -0.00202 -0.00172 -0.00435 -0.00607 1.91486 R13 2.31368 -0.00180 -0.00498 -0.01081 -0.01579 2.29789 R14 2.87228 0.00040 0.00924 0.01514 0.02438 2.89665 R15 2.06064 0.00006 -0.00157 0.00279 0.00122 2.06186 R16 2.07511 -0.00039 -0.00129 -0.00771 -0.00901 2.06610 R17 2.06791 0.00037 0.00029 0.00534 0.00562 2.07354 A1 1.92974 0.00029 0.00607 0.01148 0.01752 1.94726 A2 1.92841 0.00016 -0.00090 -0.00235 -0.00325 1.92516 A3 1.91327 0.00035 0.00623 0.00580 0.01198 1.92525 A4 1.89954 -0.00030 -0.00543 -0.00482 -0.01023 1.88931 A5 1.89978 -0.00034 -0.00690 -0.01126 -0.01825 1.88153 A6 1.89245 -0.00019 0.00065 0.00072 0.00136 1.89381 A7 1.90202 0.00091 0.01601 0.04726 0.06336 1.96538 A8 1.97309 -0.00045 -0.00229 0.00545 0.00418 1.97727 A9 1.90366 0.00004 0.00813 0.02166 0.03000 1.93367 A10 1.94029 -0.00059 -0.02016 -0.04511 -0.06575 1.87454 A11 1.84349 -0.00029 -0.00907 -0.02862 -0.03950 1.80399 A12 1.89649 0.00040 0.00733 -0.00221 0.00321 1.89970 A13 2.16716 0.00152 0.01367 0.03351 0.04513 2.21229 A14 1.96091 -0.00118 -0.01507 -0.01430 -0.03136 1.92955 A15 2.15331 -0.00031 0.00191 -0.01314 -0.01316 2.14015 A16 1.85818 0.00109 0.00493 0.01624 0.02117 1.87935 A17 2.25055 -0.00209 -0.00693 -0.06122 -0.06823 2.18232 A18 2.03372 0.00097 -0.00594 0.02938 0.02338 2.05709 A19 1.97098 0.00114 0.00502 0.03587 0.04078 2.01176 A20 2.09946 0.00069 -0.00426 0.02445 0.01893 2.11838 A21 2.05778 -0.00146 -0.00032 -0.04711 -0.04871 2.00907 A22 2.12586 0.00078 0.00454 0.02387 0.02711 2.15297 A23 1.88043 -0.00016 -0.00198 0.01737 0.01430 1.89473 A24 1.92155 0.00065 0.01786 0.01690 0.03435 1.95590 A25 1.98450 -0.00135 -0.02261 -0.06252 -0.08540 1.89910 A26 1.88846 0.00029 0.01127 0.01772 0.02783 1.91629 A27 1.90941 0.00018 -0.00777 0.00401 -0.00473 1.90468 A28 1.87756 0.00046 0.00479 0.00985 0.01500 1.89256 D1 0.96777 0.00019 0.02010 0.00172 0.02209 0.98986 D2 3.13460 -0.00022 0.00436 -0.01753 -0.01301 3.12159 D3 -1.03674 0.00002 0.01788 -0.00150 0.01589 -1.02085 D4 -1.13626 0.00026 0.02351 0.00178 0.02559 -1.11067 D5 1.03057 -0.00014 0.00777 -0.01747 -0.00951 1.02106 D6 -3.14077 0.00009 0.02129 -0.00144 0.01939 -3.12138 D7 3.06230 0.00018 0.01935 -0.00131 0.01835 3.08065 D8 -1.05406 -0.00023 0.00361 -0.02056 -0.01676 -1.07081 D9 1.05779 0.00001 0.01712 -0.00453 0.01214 1.06993 D10 -1.63454 -0.00044 -0.17263 -0.11631 -0.28951 -1.92405 D11 1.44434 0.00016 -0.16388 -0.01167 -0.17508 1.26925 D12 2.46258 -0.00010 -0.16721 -0.12583 -0.29217 2.17041 D13 -0.74174 0.00050 -0.15847 -0.02119 -0.17774 -0.91947 D14 0.40860 -0.00010 -0.16011 -0.08307 -0.24504 0.16356 D15 -2.79571 0.00049 -0.15136 0.02157 -0.13061 -2.92633 D16 1.66199 0.00011 0.02423 -0.25692 -0.23255 1.42944 D17 -1.20765 -0.00020 0.06165 -0.28348 -0.22181 -1.42947 D18 -2.47546 0.00052 0.02827 -0.22503 -0.19670 -2.67215 D19 0.93808 0.00021 0.06569 -0.25159 -0.18596 0.75212 D20 -0.45391 0.00007 0.01029 -0.28638 -0.27610 -0.73001 D21 2.95963 -0.00023 0.04771 -0.31294 -0.26537 2.69426 D22 -3.09496 -0.00064 -0.02590 -0.11169 -0.13585 3.05237 D23 -0.01551 0.00003 -0.01672 -0.00606 -0.02453 -0.04003 D24 -2.97333 0.00019 0.04573 -0.08073 -0.03474 -3.00807 D25 0.15404 0.00072 0.04182 0.01494 0.05665 0.21069 D26 -0.09575 0.00048 0.00812 -0.05512 -0.04690 -0.14266 D27 3.03162 0.00102 0.00421 0.04054 0.04449 3.07611 D28 2.92562 -0.00049 0.17027 -0.03901 0.13111 3.05673 D29 -1.30171 0.00013 0.19249 0.00174 0.19475 -1.10697 D30 0.80639 0.00027 0.19621 -0.01621 0.17938 0.98577 D31 -0.23041 0.00006 0.16623 0.05818 0.22444 -0.00598 D32 1.82543 0.00067 0.18845 0.09893 0.28808 2.11351 D33 -2.34965 0.00081 0.19217 0.08099 0.27271 -2.07694 Item Value Threshold Converged? Maximum Force 0.010397 0.002500 NO RMS Force 0.001389 0.001667 YES Maximum Displacement 0.698648 0.010000 NO RMS Displacement 0.198741 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528701 0.000000 3 C 2.552286 1.538972 0.000000 4 O 3.460674 2.457685 1.205083 0.000000 5 O 3.061042 2.394804 1.372409 2.262498 0.000000 6 N 2.499865 1.463856 2.420519 3.418232 2.733332 7 C 3.319282 2.529410 3.717741 4.589467 4.114950 8 O 4.345710 3.628133 4.657385 5.563594 4.799525 9 C 3.522453 2.896868 4.264593 4.906622 5.036221 10 H 1.096619 2.184515 2.799298 3.409441 3.462251 11 H 1.092888 2.165821 2.832567 3.886446 2.821386 12 H 1.095653 2.167957 3.498786 4.374666 4.041937 13 H 2.175441 1.097514 2.086530 2.521254 3.262772 14 H 2.980046 2.134509 2.605148 3.687480 2.382028 15 H 4.532557 3.974029 5.319094 5.943077 6.033362 16 H 2.984610 2.831473 4.330991 5.006031 5.138795 17 H 3.776115 2.854515 3.994008 4.385576 4.970519 18 H 3.946921 3.244844 1.915158 2.322095 0.982523 6 7 8 9 10 6 N 0.000000 7 C 1.386989 0.000000 8 O 2.271238 1.215991 0.000000 9 C 2.465328 1.532843 2.424453 0.000000 10 H 3.448637 4.296876 5.383175 4.275964 0.000000 11 H 2.757182 3.689414 4.511481 4.238270 1.774146 12 H 2.779910 3.132609 4.120519 3.056896 1.771373 13 H 2.094112 2.728917 3.920582 2.546551 2.527464 14 H 1.013299 2.037210 2.459512 3.377176 3.941389 15 H 3.366088 2.145874 2.548816 1.091087 5.297649 16 H 2.806639 2.191827 3.153524 1.093334 3.635043 17 H 2.709667 2.153662 3.108477 1.097268 4.352541 18 H 3.607937 4.970854 5.608521 5.879709 4.190760 11 12 13 14 15 11 H 0.000000 12 H 1.776245 0.000000 13 H 3.079741 2.525751 0.000000 14 H 2.866698 3.396370 2.968531 0.000000 15 H 5.190879 3.940280 3.616159 4.168747 0.000000 16 H 3.780901 2.282750 2.507691 3.731445 1.787133 17 H 4.618739 3.532049 2.163018 3.672234 1.783020 18 H 3.710675 4.967111 3.974595 3.215091 6.871434 16 17 18 16 H 0.000000 17 H 1.777119 0.000000 18 H 6.031863 5.703341 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538174 1.456311 1.243167 2 6 0 0.448063 0.547427 0.017306 3 6 0 1.793547 -0.114883 -0.328314 4 8 0 2.488691 0.120475 -1.284141 5 8 0 2.096907 -1.094322 0.583925 6 7 0 -0.541962 -0.521292 0.160706 7 6 0 -1.904708 -0.378450 -0.054374 8 8 0 -2.685174 -1.271082 0.215282 9 6 0 -2.321234 0.925481 -0.744213 10 1 0 1.301117 2.233319 1.113742 11 1 0 0.792270 0.871661 2.130875 12 1 0 -0.421568 1.955034 1.418170 13 1 0 0.213325 1.129664 -0.882937 14 1 0 -0.269358 -1.354245 0.669284 15 1 0 -3.394366 0.888506 -0.937841 16 1 0 -2.084327 1.804381 -0.138583 17 1 0 -1.786224 1.007329 -1.698709 18 1 0 2.916413 -1.542482 0.279110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7757053 0.9282212 0.8678604 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.6187123474 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.395869777 A.U. after 15 cycles Convg = 0.7429D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012350420 RMS 0.003261235 Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.74D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00004 0.00233 0.00512 0.01387 0.02197 Eigenvalues --- 0.02714 0.03887 0.04020 0.04358 0.05129 Eigenvalues --- 0.05351 0.05449 0.05548 0.07405 0.07589 Eigenvalues --- 0.07841 0.15447 0.15718 0.15897 0.16002 Eigenvalues --- 0.16041 0.16124 0.16351 0.17164 0.17738 Eigenvalues --- 0.18701 0.22568 0.24135 0.25341 0.27218 Eigenvalues --- 0.28787 0.32066 0.34504 0.34543 0.34566 Eigenvalues --- 0.34629 0.34848 0.34896 0.35693 0.38153 Eigenvalues --- 0.38898 0.47709 0.57143 0.61060 0.72602 Eigenvalues --- 0.75322 0.96648 1.017921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.533 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12865088 RMS(Int)= 0.00372480 Iteration 2 RMS(Cart)= 0.00699587 RMS(Int)= 0.00024885 Iteration 3 RMS(Cart)= 0.00002173 RMS(Int)= 0.00024842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024842 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88883 0.00420 0.00000 0.01922 0.01922 2.90805 R2 2.07231 -0.00012 0.00000 -0.00096 -0.00096 2.07135 R3 2.06526 0.00100 0.00000 0.00292 0.00292 2.06818 R4 2.07048 -0.00117 0.00000 -0.00252 -0.00252 2.06796 R5 2.90824 -0.00503 0.00000 -0.01519 -0.01519 2.89304 R6 2.76629 -0.00072 0.00000 -0.00838 -0.00838 2.75791 R7 2.07400 -0.00418 0.00000 -0.01163 -0.01163 2.06237 R8 2.27728 0.00076 0.00000 0.00628 0.00628 2.28356 R9 2.59348 -0.00911 0.00000 -0.03092 -0.03092 2.56255 R10 1.85670 -0.00668 0.00000 -0.00838 -0.00838 1.84831 R11 2.62103 -0.00224 0.00000 -0.01030 -0.01030 2.61073 R12 1.91486 -0.00025 0.00000 0.00092 0.00092 1.91578 R13 2.29789 0.00632 0.00000 0.00973 0.00973 2.30762 R14 2.89665 -0.00308 0.00000 -0.01532 -0.01532 2.88134 R15 2.06186 -0.00058 0.00000 -0.00185 -0.00185 2.06001 R16 2.06610 0.00054 0.00000 0.00458 0.00458 2.07068 R17 2.07354 -0.00092 0.00000 -0.00189 -0.00189 2.07165 A1 1.94726 -0.00125 0.00000 -0.00995 -0.00995 1.93731 A2 1.92516 0.00067 0.00000 0.00439 0.00440 1.92956 A3 1.92525 -0.00021 0.00000 -0.00404 -0.00404 1.92121 A4 1.88931 0.00043 0.00000 0.00386 0.00387 1.89318 A5 1.88153 0.00079 0.00000 0.00831 0.00829 1.88982 A6 1.89381 -0.00041 0.00000 -0.00221 -0.00221 1.89160 A7 1.96538 -0.00469 0.00000 -0.03839 -0.03829 1.92709 A8 1.97727 0.00191 0.00000 -0.00369 -0.00344 1.97383 A9 1.93367 0.00001 0.00000 -0.01011 -0.00993 1.92373 A10 1.87454 0.00187 0.00000 0.02982 0.02955 1.90409 A11 1.80399 0.00195 0.00000 0.02661 0.02620 1.83019 A12 1.89970 -0.00097 0.00000 -0.00000 -0.00052 1.89918 A13 2.21229 -0.00396 0.00000 -0.02185 -0.02262 2.18967 A14 1.92955 0.00149 0.00000 0.01154 0.01075 1.94030 A15 2.14015 0.00260 0.00000 0.01365 0.01286 2.15301 A16 1.87935 -0.00445 0.00000 -0.01474 -0.01474 1.86461 A17 2.18232 0.01235 0.00000 0.04684 0.04685 2.22917 A18 2.05709 -0.00676 0.00000 -0.02141 -0.02139 2.03570 A19 2.01176 -0.00532 0.00000 -0.02472 -0.02471 1.98705 A20 2.11838 -0.00528 0.00000 -0.01358 -0.01388 2.10451 A21 2.00907 0.01103 0.00000 0.03247 0.03216 2.04124 A22 2.15297 -0.00563 0.00000 -0.01575 -0.01605 2.13692 A23 1.89473 -0.00196 0.00000 -0.01903 -0.01908 1.87566 A24 1.95590 0.00080 0.00000 -0.00192 -0.00214 1.95376 A25 1.89910 0.00505 0.00000 0.04237 0.04230 1.94140 A26 1.91629 -0.00076 0.00000 -0.01061 -0.01080 1.90549 A27 1.90468 -0.00124 0.00000 -0.00308 -0.00297 1.90171 A28 1.89256 -0.00189 0.00000 -0.00717 -0.00739 1.88517 D1 0.98986 -0.00014 0.00000 0.00371 0.00372 0.99358 D2 3.12159 0.00018 0.00000 0.01096 0.01105 3.13264 D3 -1.02085 0.00031 0.00000 0.00065 0.00052 -1.02033 D4 -1.11067 -0.00032 0.00000 0.00245 0.00247 -1.10820 D5 1.02106 0.00001 0.00000 0.00971 0.00980 1.03086 D6 -3.12138 0.00014 0.00000 -0.00061 -0.00072 -3.12211 D7 3.08065 -0.00010 0.00000 0.00498 0.00500 3.08565 D8 -1.07081 0.00022 0.00000 0.01223 0.01234 -1.05848 D9 1.06993 0.00035 0.00000 0.00192 0.00181 1.07174 D10 -1.92405 0.00215 0.00000 0.05724 0.05704 -1.86701 D11 1.26925 -0.00089 0.00000 -0.01575 -0.01552 1.25374 D12 2.17041 0.00153 0.00000 0.06621 0.06638 2.23679 D13 -0.91947 -0.00151 0.00000 -0.00678 -0.00617 -0.92565 D14 0.16356 0.00097 0.00000 0.04190 0.04128 0.20484 D15 -2.92633 -0.00207 0.00000 -0.03109 -0.03127 -2.95760 D16 1.42944 0.00229 0.00000 0.14835 0.14842 1.57786 D17 -1.42947 0.00217 0.00000 0.15002 0.15008 -1.27939 D18 -2.67215 -0.00105 0.00000 0.11867 0.11864 -2.55351 D19 0.75212 -0.00116 0.00000 0.12034 0.12031 0.87243 D20 -0.73001 0.00166 0.00000 0.16400 0.16397 -0.56605 D21 2.69426 0.00155 0.00000 0.16567 0.16563 2.85989 D22 3.05237 0.00221 0.00000 0.06987 0.07053 3.12290 D23 -0.04003 -0.00046 0.00000 0.00168 0.00102 -0.03901 D24 -3.00807 0.00231 0.00000 0.06833 0.06837 -2.93970 D25 0.21069 0.00084 0.00000 0.02503 0.02501 0.23570 D26 -0.14266 0.00212 0.00000 0.06680 0.06682 -0.07583 D27 3.07611 0.00065 0.00000 0.02350 0.02346 3.09957 D28 3.05673 0.00179 0.00000 0.04483 0.04469 3.10142 D29 -1.10697 0.00002 0.00000 0.01733 0.01731 -1.08966 D30 0.98577 0.00152 0.00000 0.03531 0.03542 1.02119 D31 -0.00598 0.00025 0.00000 0.00040 0.00030 -0.00568 D32 2.11351 -0.00152 0.00000 -0.02709 -0.02709 2.08642 D33 -2.07694 -0.00002 0.00000 -0.00912 -0.00897 -2.08591 Item Value Threshold Converged? Maximum Force 0.012350 0.002500 NO RMS Force 0.003261 0.001667 NO Maximum Displacement 0.405837 0.010000 NO RMS Displacement 0.127914 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538873 0.000000 3 C 2.520988 1.530932 0.000000 4 O 3.397555 2.439351 1.208409 0.000000 5 O 3.013692 2.383723 1.356045 2.258590 0.000000 6 N 2.501946 1.459422 2.436303 3.448047 2.764838 7 C 3.417275 2.550640 3.713325 4.583214 4.131905 8 O 4.383546 3.633294 4.656714 5.587066 4.809039 9 C 3.777518 2.987202 4.282039 4.884822 5.071655 10 H 1.096113 2.185989 2.753706 3.307286 3.398266 11 H 1.094435 2.179131 2.798918 3.825469 2.767487 12 H 1.094317 2.172981 3.472042 4.320142 3.999393 13 H 2.172608 1.091359 2.095688 2.521492 3.259938 14 H 2.902711 2.117627 2.656969 3.778627 2.455417 15 H 4.769580 4.052424 5.330647 5.930467 6.050063 16 H 3.296921 2.919920 4.366408 4.968789 5.224565 17 H 4.084593 3.020346 4.057449 4.409320 5.025261 18 H 3.867062 3.223774 1.887782 2.305249 0.978086 6 7 8 9 10 6 N 0.000000 7 C 1.381539 0.000000 8 O 2.261935 1.221141 0.000000 9 C 2.478533 1.524738 2.411090 0.000000 10 H 3.444894 4.376808 5.415345 4.514792 0.000000 11 H 2.768693 3.801173 4.550848 4.494565 1.777468 12 H 2.773213 3.259570 4.174084 3.397250 1.775222 13 H 2.085270 2.722794 3.927508 2.584196 2.516079 14 H 1.013786 2.017185 2.417035 3.374650 3.877361 15 H 3.361261 2.123907 2.506949 1.090110 5.534880 16 H 2.818998 2.184976 3.135606 1.095757 3.923762 17 H 2.781793 2.176559 3.127887 1.096268 4.655173 18 H 3.656516 4.995951 5.646475 5.896505 4.074329 11 12 13 14 15 11 H 0.000000 12 H 1.775002 0.000000 13 H 3.080440 2.519889 0.000000 14 H 2.776803 3.292671 2.970051 0.000000 15 H 5.426288 4.265702 3.668498 4.134626 0.000000 16 H 4.122149 2.700035 2.463519 3.741840 1.781504 17 H 4.901063 3.917798 2.335478 3.729997 1.779522 18 H 3.621651 4.897989 3.965308 3.332480 6.875440 16 17 18 16 H 0.000000 17 H 1.773522 0.000000 18 H 6.088372 5.731497 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688652 1.285228 1.419015 2 6 0 0.467119 0.536304 0.093056 3 6 0 1.769589 -0.118492 -0.374452 4 8 0 2.451797 0.258733 -1.297786 5 8 0 2.089701 -1.182140 0.403390 6 7 0 -0.575363 -0.481518 0.177803 7 6 0 -1.925433 -0.331723 -0.074236 8 8 0 -2.716337 -1.209004 0.235659 9 6 0 -2.357792 0.944176 -0.788361 10 1 0 1.483259 2.033655 1.319412 11 1 0 0.968431 0.586048 2.213156 12 1 0 -0.230341 1.798159 1.718824 13 1 0 0.207796 1.240633 -0.699242 14 1 0 -0.344893 -1.326828 0.687798 15 1 0 -3.435058 0.883222 -0.943673 16 1 0 -2.129027 1.840085 -0.200401 17 1 0 -1.862584 1.041783 -1.761524 18 1 0 2.915861 -1.559799 0.040780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7687567 0.9078271 0.8682644 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.6701938055 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398377937 A.U. after 13 cycles Convg = 0.8590D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002473921 RMS 0.000539425 Step number 18 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.90D-01 RLast= 4.15D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00004 0.00233 0.00541 0.01378 0.02207 Eigenvalues --- 0.02930 0.03877 0.04064 0.04393 0.05269 Eigenvalues --- 0.05420 0.05523 0.05567 0.07148 0.07487 Eigenvalues --- 0.07773 0.15384 0.15777 0.15925 0.16009 Eigenvalues --- 0.16033 0.16127 0.16355 0.17092 0.17793 Eigenvalues --- 0.18605 0.22581 0.24135 0.25328 0.27154 Eigenvalues --- 0.28794 0.31759 0.34502 0.34540 0.34566 Eigenvalues --- 0.34626 0.34814 0.34913 0.35731 0.37090 Eigenvalues --- 0.38380 0.47749 0.56302 0.61043 0.72316 Eigenvalues --- 0.75912 0.96264 1.018221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68016 -0.00542 0.32526 Cosine: 0.728 > 0.500 Length: 1.324 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04401704 RMS(Int)= 0.00085007 Iteration 2 RMS(Cart)= 0.00122061 RMS(Int)= 0.00004456 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00004455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004455 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90805 0.00054 0.00428 -0.00015 0.00413 2.91218 R2 2.07135 -0.00002 -0.00055 -0.00001 -0.00056 2.07080 R3 2.06818 -0.00011 0.00030 -0.00037 -0.00007 2.06812 R4 2.06796 0.00023 -0.00005 0.00081 0.00076 2.06872 R5 2.89304 -0.00130 -0.00262 -0.00332 -0.00594 2.88710 R6 2.75791 -0.00104 -0.00151 -0.00239 -0.00390 2.75401 R7 2.06237 -0.00033 -0.00196 -0.00042 -0.00237 2.06000 R8 2.28356 -0.00098 0.00167 -0.00136 0.00031 2.28387 R9 2.56255 0.00050 -0.00969 0.00727 -0.00242 2.56014 R10 1.84831 -0.00196 0.00007 -0.00381 -0.00375 1.84457 R11 2.61073 -0.00247 -0.00314 -0.00132 -0.00445 2.60628 R12 1.91578 0.00012 0.00168 -0.00106 0.00062 1.91639 R13 2.30762 0.00112 0.00202 0.00017 0.00219 2.30981 R14 2.88134 -0.00139 -0.00303 -0.00205 -0.00508 2.87626 R15 2.06001 0.00023 0.00019 0.00008 0.00028 2.06029 R16 2.07068 0.00014 0.00146 0.00004 0.00151 2.07219 R17 2.07165 -0.00011 -0.00122 -0.00002 -0.00125 2.07040 A1 1.93731 -0.00021 -0.00251 0.00073 -0.00178 1.93553 A2 1.92956 -0.00000 -0.00035 0.00085 0.00051 1.93006 A3 1.92121 -0.00053 -0.00260 -0.00254 -0.00514 1.91607 A4 1.89318 0.00019 0.00209 -0.00035 0.00174 1.89491 A5 1.88982 0.00040 0.00328 0.00085 0.00413 1.89395 A6 1.89160 0.00018 0.00026 0.00049 0.00075 1.89235 A7 1.92709 0.00003 -0.00836 0.00617 -0.00218 1.92491 A8 1.97383 0.00003 -0.00026 -0.00066 -0.00100 1.97283 A9 1.92373 -0.00040 -0.00658 -0.00399 -0.01057 1.91316 A10 1.90409 0.00007 0.01193 -0.00131 0.01063 1.91472 A11 1.83019 0.00033 0.00447 0.00157 0.00617 1.83636 A12 1.89918 -0.00004 -0.00088 -0.00170 -0.00251 1.89667 A13 2.18967 0.00023 -0.00744 0.00511 -0.00226 2.18741 A14 1.94030 0.00064 0.00676 -0.00231 0.00452 1.94483 A15 2.15301 -0.00087 0.00017 -0.00270 -0.00246 2.15055 A16 1.86461 -0.00050 -0.00217 -0.00286 -0.00503 1.85958 A17 2.22917 0.00015 0.00721 -0.00242 0.00480 2.23396 A18 2.03570 0.00021 -0.00076 0.00106 0.00031 2.03601 A19 1.98705 -0.00036 -0.00536 -0.00109 -0.00644 1.98061 A20 2.10451 0.00005 -0.00172 -0.00114 -0.00283 2.10168 A21 2.04124 0.00030 0.00556 0.00192 0.00750 2.04873 A22 2.13692 -0.00034 -0.00369 -0.00053 -0.00419 2.13273 A23 1.87566 0.00046 0.00145 0.00369 0.00526 1.88091 A24 1.95376 -0.00009 -0.01049 0.00043 -0.01005 1.94371 A25 1.94140 0.00024 0.01425 -0.00220 0.01208 1.95348 A26 1.90549 -0.00034 -0.00560 0.00076 -0.00474 1.90075 A27 1.90171 -0.00001 0.00249 -0.00047 0.00215 1.90386 A28 1.88517 -0.00027 -0.00251 -0.00217 -0.00476 1.88041 D1 0.99358 0.00004 -0.00837 0.00071 -0.00769 0.98589 D2 3.13264 0.00018 0.00070 0.00312 0.00382 3.13646 D3 -1.02033 -0.00015 -0.00533 -0.00246 -0.00776 -1.02808 D4 -1.10820 -0.00007 -0.00911 0.00011 -0.00903 -1.11723 D5 1.03086 0.00007 -0.00004 0.00252 0.00247 1.03333 D6 -3.12211 -0.00025 -0.00607 -0.00306 -0.00910 -3.13121 D7 3.08565 0.00006 -0.00757 0.00059 -0.00701 3.07864 D8 -1.05848 0.00020 0.00150 0.00300 0.00449 -1.05398 D9 1.07174 -0.00013 -0.00453 -0.00258 -0.00708 1.06466 D10 -1.86701 0.00035 0.07592 -0.01457 0.06139 -1.80562 D11 1.25374 0.00034 0.06191 -0.00918 0.05273 1.30646 D12 2.23679 0.00024 0.07380 -0.01703 0.05672 2.29351 D13 -0.92565 0.00023 0.05979 -0.01164 0.04805 -0.87759 D14 0.20484 0.00008 0.06650 -0.01526 0.05131 0.25615 D15 -2.95760 0.00007 0.05249 -0.00987 0.04265 -2.91495 D16 1.57786 0.00003 0.02817 0.03288 0.06104 1.63890 D17 -1.27939 0.00007 0.02415 0.04390 0.06807 -1.21132 D18 -2.55351 0.00015 0.02603 0.03941 0.06542 -2.48809 D19 0.87243 0.00019 0.02201 0.05044 0.07245 0.94488 D20 -0.56605 0.00055 0.03736 0.03967 0.07702 -0.48903 D21 2.85989 0.00060 0.03334 0.05070 0.08405 2.94394 D22 3.12290 0.00020 0.02163 -0.00267 0.01888 -3.14140 D23 -0.03901 0.00021 0.00765 0.00270 0.01043 -0.02858 D24 -2.93970 -0.00015 -0.01057 -0.00414 -0.01473 -2.95444 D25 0.23570 -0.00033 -0.02643 -0.01217 -0.03860 0.19710 D26 -0.07583 -0.00012 -0.00612 -0.01460 -0.02072 -0.09655 D27 3.09957 -0.00030 -0.02197 -0.02263 -0.04458 3.05499 D28 3.10142 0.00034 -0.05694 0.03578 -0.02116 3.08026 D29 -1.08966 0.00017 -0.06888 0.03936 -0.02957 -1.11923 D30 1.02119 -0.00007 -0.06967 0.03533 -0.03425 0.98693 D31 -0.00568 0.00015 -0.07310 0.02760 -0.04552 -0.05120 D32 2.08642 -0.00002 -0.08504 0.03118 -0.05393 2.03250 D33 -2.08591 -0.00026 -0.08583 0.02715 -0.05861 -2.14452 Item Value Threshold Converged? Maximum Force 0.002474 0.002500 YES RMS Force 0.000539 0.001667 YES Maximum Displacement 0.173175 0.010000 NO RMS Displacement 0.044053 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541058 0.000000 3 C 2.518300 1.527786 0.000000 4 O 3.368699 2.435215 1.208572 0.000000 5 O 3.044051 2.383696 1.354766 2.256096 0.000000 6 N 2.501267 1.457358 2.441212 3.468729 2.753651 7 C 3.444845 2.549659 3.700466 4.581207 4.106926 8 O 4.406474 3.631944 4.649489 5.595646 4.784953 9 C 3.820954 2.993392 4.263991 4.868573 5.046426 10 H 1.095818 2.186414 2.746199 3.258443 3.432591 11 H 1.094399 2.181398 2.801174 3.801854 2.811355 12 H 1.094718 2.171457 3.467162 4.292613 4.023821 13 H 2.165905 1.090105 2.096819 2.527060 3.257759 14 H 2.873170 2.116209 2.693562 3.836937 2.476182 15 H 4.828903 4.060130 5.306422 5.904447 6.017808 16 H 3.368110 2.956364 4.388916 4.987979 5.247334 17 H 4.083162 2.996768 4.005624 4.360835 4.964809 18 H 3.878871 3.218648 1.881850 2.296233 0.976103 6 7 8 9 10 6 N 0.000000 7 C 1.379182 0.000000 8 O 2.259015 1.222300 0.000000 9 C 2.479881 1.522049 2.406904 0.000000 10 H 3.442909 4.396485 5.432892 4.550086 0.000000 11 H 2.769817 3.835344 4.581994 4.540865 1.778312 12 H 2.766586 3.294403 4.201230 3.457864 1.777956 13 H 2.080725 2.705022 3.912360 2.568697 2.509377 14 H 1.014111 2.011248 2.407178 3.370943 3.855630 15 H 3.363268 2.125583 2.506598 1.090257 5.585556 16 H 2.825559 2.176050 3.110174 1.096554 3.996333 17 H 2.782501 2.182282 3.148486 1.095607 4.638551 18 H 3.655438 4.975271 5.631993 5.866564 4.084324 11 12 13 14 15 11 H 0.000000 12 H 1.775779 0.000000 13 H 3.075768 2.505415 0.000000 14 H 2.741979 3.245563 2.972703 0.000000 15 H 5.491952 4.351422 3.651499 4.131187 0.000000 16 H 4.190422 2.779417 2.477971 3.730337 1.779265 17 H 4.904372 3.933481 2.294429 3.740731 1.780467 18 H 3.646056 4.907676 3.959404 3.375736 6.835716 16 17 18 16 H 0.000000 17 H 1.770562 0.000000 18 H 6.105359 5.665118 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723483 1.287634 1.428154 2 6 0 0.470813 0.532676 0.108663 3 6 0 1.759143 -0.128331 -0.378579 4 8 0 2.455874 0.277808 -1.278727 5 8 0 2.058855 -1.228030 0.353695 6 7 0 -0.584023 -0.467098 0.216675 7 6 0 -1.923868 -0.322813 -0.076820 8 8 0 -2.724714 -1.188031 0.245768 9 6 0 -2.346067 0.936564 -0.820023 10 1 0 1.524935 2.025408 1.309072 11 1 0 1.007054 0.590095 2.222344 12 1 0 -0.187571 1.810672 1.736079 13 1 0 0.200104 1.242550 -0.673080 14 1 0 -0.379637 -1.285012 0.780293 15 1 0 -3.414284 0.860031 -1.024261 16 1 0 -2.162717 1.835394 -0.219258 17 1 0 -1.807704 1.052545 -1.767160 18 1 0 2.886834 -1.590350 -0.015023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7537707 0.9099393 0.8695109 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.7368921389 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398533323 A.U. after 13 cycles Convg = 0.3507D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001262933 RMS 0.000274066 Step number 19 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.54D-01 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00011 0.00234 0.00370 0.01191 0.02201 Eigenvalues --- 0.02849 0.03895 0.04022 0.04504 0.05262 Eigenvalues --- 0.05469 0.05582 0.05623 0.07193 0.07543 Eigenvalues --- 0.07756 0.15301 0.15631 0.15930 0.16010 Eigenvalues --- 0.16119 0.16128 0.16371 0.17124 0.17622 Eigenvalues --- 0.18700 0.22601 0.23578 0.25450 0.27219 Eigenvalues --- 0.28905 0.31703 0.34526 0.34547 0.34555 Eigenvalues --- 0.34638 0.34832 0.34910 0.35793 0.36805 Eigenvalues --- 0.38434 0.47859 0.54953 0.60883 0.65354 Eigenvalues --- 0.74321 0.96352 1.018801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.463 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.15061 0.04611 -0.03516 -0.92624 0.76468 Cosine: 0.805 > 0.500 Length: 1.397 GDIIS step was calculated using 5 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01229863 RMS(Int)= 0.00010737 Iteration 2 RMS(Cart)= 0.00013220 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91218 0.00010 0.00059 0.00026 0.00085 2.91303 R2 2.07080 -0.00003 -0.00002 -0.00024 -0.00026 2.07054 R3 2.06812 0.00006 0.00008 0.00003 0.00011 2.06823 R4 2.06872 -0.00009 -0.00019 0.00013 -0.00005 2.06866 R5 2.88710 -0.00003 -0.00139 -0.00015 -0.00154 2.88556 R6 2.75401 -0.00042 -0.00084 -0.00055 -0.00138 2.75262 R7 2.06000 0.00035 0.00028 0.00017 0.00046 2.06046 R8 2.28387 -0.00030 -0.00026 -0.00032 -0.00058 2.28329 R9 2.56014 0.00126 0.00065 0.00222 0.00287 2.56301 R10 1.84457 -0.00009 -0.00135 -0.00018 -0.00154 1.84303 R11 2.60628 -0.00080 -0.00125 -0.00086 -0.00212 2.60416 R12 1.91639 -0.00009 -0.00040 -0.00006 -0.00047 1.91592 R13 2.30981 0.00029 0.00057 0.00024 0.00081 2.31062 R14 2.87626 -0.00036 -0.00147 -0.00019 -0.00166 2.87460 R15 2.06029 0.00004 0.00015 0.00008 0.00023 2.06052 R16 2.07219 0.00001 -0.00010 0.00017 0.00007 2.07226 R17 2.07040 0.00023 0.00030 -0.00015 0.00014 2.07054 A1 1.93553 -0.00007 -0.00047 -0.00020 -0.00066 1.93487 A2 1.93006 0.00006 0.00057 -0.00034 0.00023 1.93029 A3 1.91607 -0.00005 -0.00073 -0.00047 -0.00120 1.91487 A4 1.89491 0.00002 0.00033 0.00046 0.00079 1.89570 A5 1.89395 0.00006 0.00052 0.00065 0.00117 1.89512 A6 1.89235 -0.00002 -0.00022 -0.00007 -0.00028 1.89207 A7 1.92491 -0.00027 -0.00044 -0.00082 -0.00125 1.92366 A8 1.97283 -0.00011 0.00025 -0.00055 -0.00029 1.97254 A9 1.91316 0.00008 -0.00013 -0.00219 -0.00231 1.91085 A10 1.91472 0.00028 0.00034 0.00146 0.00179 1.91651 A11 1.83636 0.00010 0.00130 0.00060 0.00189 1.83825 A12 1.89667 -0.00007 -0.00125 0.00160 0.00034 1.89701 A13 2.18741 0.00018 0.00009 -0.00000 0.00005 2.18745 A14 1.94483 0.00007 0.00039 0.00134 0.00168 1.94651 A15 2.15055 -0.00025 -0.00030 -0.00137 -0.00172 2.14883 A16 1.85958 0.00035 -0.00111 0.00158 0.00047 1.86005 A17 2.23396 -0.00031 0.00014 0.00236 0.00249 2.23645 A18 2.03601 0.00027 0.00066 0.00076 0.00141 2.03742 A19 1.98061 0.00010 -0.00013 0.00025 0.00012 1.98073 A20 2.10168 0.00050 0.00065 -0.00043 0.00018 2.10185 A21 2.04873 -0.00085 -0.00036 0.00135 0.00095 2.04968 A22 2.13273 0.00034 -0.00021 -0.00093 -0.00118 2.13155 A23 1.88091 -0.00029 -0.00030 -0.00125 -0.00152 1.87939 A24 1.94371 0.00027 0.00047 0.00117 0.00163 1.94534 A25 1.95348 -0.00014 0.00033 0.00133 0.00167 1.95514 A26 1.90075 0.00001 -0.00033 -0.00137 -0.00169 1.89906 A27 1.90386 0.00014 0.00034 -0.00072 -0.00033 1.90353 A28 1.88041 0.00003 -0.00059 0.00073 0.00011 1.88052 D1 0.98589 -0.00002 -0.00040 -0.00225 -0.00265 0.98324 D2 3.13646 0.00006 -0.00012 -0.00136 -0.00147 3.13498 D3 -1.02808 -0.00004 -0.00165 -0.00124 -0.00289 -1.03098 D4 -1.11723 -0.00003 -0.00088 -0.00247 -0.00336 -1.12060 D5 1.03333 0.00005 -0.00061 -0.00158 -0.00218 1.03115 D6 -3.13121 -0.00005 -0.00213 -0.00147 -0.00360 -3.13481 D7 3.07864 -0.00002 -0.00052 -0.00187 -0.00239 3.07624 D8 -1.05398 0.00006 -0.00024 -0.00098 -0.00121 -1.05520 D9 1.06466 -0.00003 -0.00177 -0.00087 -0.00263 1.06203 D10 -1.80562 0.00006 0.00411 0.02298 0.02708 -1.77853 D11 1.30646 0.00006 0.00548 0.02178 0.02727 1.33373 D12 2.29351 0.00019 0.00386 0.02323 0.02708 2.32059 D13 -0.87759 0.00019 0.00523 0.02202 0.02726 -0.85034 D14 0.25615 0.00007 0.00447 0.02033 0.02479 0.28094 D15 -2.91495 0.00007 0.00584 0.01912 0.02497 -2.88998 D16 1.63890 0.00032 -0.00345 0.00206 -0.00139 1.63752 D17 -1.21132 0.00004 -0.00692 -0.01265 -0.01956 -1.23088 D18 -2.48809 0.00009 -0.00357 0.00170 -0.00189 -2.48998 D19 0.94488 -0.00018 -0.00704 -0.01302 -0.02007 0.92481 D20 -0.48903 0.00033 -0.00256 0.00407 0.00151 -0.48752 D21 2.94394 0.00005 -0.00604 -0.01064 -0.01667 2.92727 D22 -3.14140 0.00000 -0.00067 0.00101 0.00037 -3.14103 D23 -0.02858 0.00001 0.00076 -0.00015 0.00058 -0.02800 D24 -2.95444 -0.00014 -0.00244 -0.00587 -0.00831 -2.96275 D25 0.19710 0.00025 0.00089 -0.00413 -0.00324 0.19386 D26 -0.09655 0.00016 0.00102 0.00852 0.00954 -0.08701 D27 3.05499 0.00054 0.00435 0.01025 0.01461 3.06960 D28 3.08026 -0.00016 -0.00322 -0.00908 -0.01231 3.06795 D29 -1.11923 -0.00018 -0.00350 -0.01086 -0.01438 -1.13361 D30 0.98693 -0.00006 -0.00378 -0.00818 -0.01193 0.97501 D31 -0.05120 0.00023 0.00017 -0.00732 -0.00716 -0.05836 D32 2.03250 0.00021 -0.00011 -0.00910 -0.00923 2.02327 D33 -2.14452 0.00034 -0.00039 -0.00641 -0.00677 -2.15130 Item Value Threshold Converged? Maximum Force 0.001263 0.002500 YES RMS Force 0.000274 0.001667 YES Maximum Displacement 0.045830 0.010000 NO RMS Displacement 0.012275 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541509 0.000000 3 C 2.516902 1.526971 0.000000 4 O 3.355787 2.434234 1.208265 0.000000 5 O 3.060582 2.385581 1.356284 2.256141 0.000000 6 N 2.500800 1.456625 2.441481 3.476450 2.744096 7 C 3.444330 2.549539 3.700822 4.592615 4.093787 8 O 4.409219 3.632257 4.648137 5.605887 4.766878 9 C 3.820486 2.995272 4.267624 4.884062 5.038692 10 H 1.095680 2.186231 2.742884 3.237098 3.452076 11 H 1.094459 2.182009 2.801518 3.790156 2.833553 12 H 1.094689 2.170954 3.465296 4.281151 4.037132 13 H 2.164791 1.090347 2.097735 2.530846 3.258316 14 H 2.881650 2.116232 2.687634 3.836068 2.458263 15 H 4.832652 4.061791 5.307099 5.917664 6.004732 16 H 3.378424 2.972130 4.406445 5.013664 5.257728 17 H 4.072257 2.990113 4.004144 4.373904 4.952359 18 H 3.889894 3.219339 1.882897 2.296104 0.975290 6 7 8 9 10 6 N 0.000000 7 C 1.378063 0.000000 8 O 2.258503 1.222729 0.000000 9 C 2.478893 1.521172 2.405700 0.000000 10 H 3.441950 4.396443 5.435550 4.551597 0.000000 11 H 2.768759 3.832617 4.582311 4.537938 1.778752 12 H 2.765691 3.293461 4.205926 3.454303 1.778568 13 H 2.080514 2.706212 3.913593 2.572648 2.508302 14 H 1.013863 2.010138 2.406145 3.370044 3.861224 15 H 3.360986 2.123776 2.503352 1.090378 5.591355 16 H 2.832053 2.176471 3.107449 1.096592 4.011233 17 H 2.778996 2.182746 3.150524 1.095684 4.627793 18 H 3.649083 4.965387 5.616925 5.861369 4.097550 11 12 13 14 15 11 H 0.000000 12 H 1.775623 0.000000 13 H 3.075291 2.501947 0.000000 14 H 2.751811 3.257240 2.971801 0.000000 15 H 5.492577 4.355383 3.654723 4.128535 0.000000 16 H 4.195468 2.782552 2.498430 3.738767 1.778321 17 H 4.894111 3.918229 2.286859 3.735674 1.780422 18 H 3.661951 4.916746 3.959604 3.360400 6.824492 16 17 18 16 H 0.000000 17 H 1.770727 0.000000 18 H 6.117438 5.656107 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724307 1.303551 1.414768 2 6 0 0.471962 0.534307 0.102961 3 6 0 1.760306 -0.132145 -0.374165 4 8 0 2.472719 0.278026 -1.259677 5 8 0 2.042336 -1.244624 0.348577 6 7 0 -0.584542 -0.461515 0.220842 7 6 0 -1.923449 -0.320716 -0.073370 8 8 0 -2.723195 -1.186825 0.251169 9 6 0 -2.347924 0.931480 -0.825561 10 1 0 1.528385 2.037045 1.288437 11 1 0 1.003223 0.614213 2.217799 12 1 0 -0.186380 1.832283 1.713827 13 1 0 0.202545 1.237944 -0.685180 14 1 0 -0.377632 -1.282111 0.779169 15 1 0 -3.413651 0.844315 -1.038990 16 1 0 -2.179896 1.835096 -0.227431 17 1 0 -1.802523 1.048984 -1.768563 18 1 0 2.871620 -1.608649 -0.013311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7562900 0.9115924 0.8675238 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.7594064657 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398555791 A.U. after 11 cycles Convg = 0.8705D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001002505 RMS 0.000228650 Step number 20 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 8.04D-02 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00024 0.00224 0.00260 0.00597 0.01903 Eigenvalues --- 0.02854 0.03726 0.04032 0.04331 0.05360 Eigenvalues --- 0.05454 0.05593 0.05674 0.07195 0.07558 Eigenvalues --- 0.07741 0.15380 0.15703 0.15870 0.16025 Eigenvalues --- 0.16118 0.16127 0.16400 0.17162 0.18606 Eigenvalues --- 0.18840 0.22666 0.23971 0.25476 0.26985 Eigenvalues --- 0.29119 0.32444 0.34310 0.34540 0.34581 Eigenvalues --- 0.34639 0.34710 0.34971 0.35012 0.38257 Eigenvalues --- 0.41214 0.46586 0.52337 0.61031 0.63920 Eigenvalues --- 0.74407 0.96585 1.020041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.55572 -0.19426 -0.09597 -0.08947 -0.17603 Cosine: 0.605 > 0.500 Length: 0.944 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.04164570 RMS(Int)= 0.00057725 Iteration 2 RMS(Cart)= 0.00085519 RMS(Int)= 0.00005354 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00005354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91303 0.00014 0.00143 0.00115 0.00258 2.91561 R2 2.07054 0.00002 -0.00014 -0.00001 -0.00014 2.07039 R3 2.06823 0.00004 0.00015 -0.00003 0.00012 2.06835 R4 2.06866 -0.00009 0.00004 -0.00024 -0.00021 2.06846 R5 2.88556 0.00017 -0.00299 -0.00136 -0.00436 2.88120 R6 2.75262 -0.00016 -0.00214 0.00003 -0.00211 2.75052 R7 2.06046 0.00027 -0.00062 0.00025 -0.00037 2.06009 R8 2.28329 0.00011 -0.00053 0.00018 -0.00036 2.28293 R9 2.56301 0.00019 0.00311 -0.00236 0.00075 2.56376 R10 1.84303 0.00058 -0.00302 0.00059 -0.00243 1.84060 R11 2.60416 -0.00027 -0.00204 -0.00353 -0.00557 2.59859 R12 1.91592 0.00008 -0.00086 0.00126 0.00040 1.91632 R13 2.31062 -0.00004 0.00105 0.00113 0.00218 2.31280 R14 2.87460 0.00010 -0.00253 -0.00230 -0.00484 2.86976 R15 2.06052 -0.00001 -0.00005 0.00005 0.00001 2.06052 R16 2.07226 0.00004 0.00022 0.00095 0.00117 2.07343 R17 2.07054 0.00015 0.00012 0.00073 0.00085 2.07139 A1 1.93487 0.00002 -0.00057 -0.00040 -0.00098 1.93389 A2 1.93029 -0.00001 0.00091 -0.00050 0.00041 1.93071 A3 1.91487 0.00007 -0.00149 -0.00206 -0.00356 1.91131 A4 1.89570 -0.00001 0.00029 0.00105 0.00135 1.89705 A5 1.89512 -0.00005 0.00113 0.00129 0.00241 1.89753 A6 1.89207 -0.00002 -0.00023 0.00071 0.00048 1.89255 A7 1.92366 -0.00042 -0.00050 -0.00205 -0.00252 1.92113 A8 1.97254 -0.00009 -0.00070 -0.00220 -0.00285 1.96969 A9 1.91085 0.00019 -0.00246 -0.00100 -0.00346 1.90739 A10 1.91651 0.00044 0.00111 0.00456 0.00563 1.92214 A11 1.83825 0.00000 0.00328 0.00369 0.00686 1.84511 A12 1.89701 -0.00011 -0.00029 -0.00263 -0.00308 1.89393 A13 2.18745 0.00007 0.00115 0.00145 0.00247 2.18993 A14 1.94651 -0.00027 -0.00009 0.00008 -0.00013 1.94638 A15 2.14883 0.00019 -0.00075 -0.00161 -0.00249 2.14634 A16 1.86005 0.00012 -0.00174 0.00212 0.00038 1.86043 A17 2.23645 -0.00062 0.00354 -0.00308 0.00037 2.23682 A18 2.03742 0.00030 -0.00067 0.00455 0.00379 2.04121 A19 1.98073 0.00034 -0.00164 0.00239 0.00065 1.98138 A20 2.10185 0.00048 -0.00128 0.00265 0.00128 2.10314 A21 2.04968 -0.00100 0.00320 -0.00632 -0.00321 2.04647 A22 2.13155 0.00052 -0.00166 0.00353 0.00178 2.13333 A23 1.87939 -0.00011 -0.00149 -0.00065 -0.00221 1.87718 A24 1.94534 0.00008 0.00275 0.00314 0.00587 1.95121 A25 1.95514 -0.00028 0.00149 -0.00277 -0.00131 1.95383 A26 1.89906 0.00009 -0.00062 -0.00017 -0.00085 1.89821 A27 1.90353 0.00015 -0.00103 0.00183 0.00073 1.90426 A28 1.88052 0.00009 -0.00098 -0.00130 -0.00227 1.87825 D1 0.98324 -0.00010 0.00062 -0.00361 -0.00297 0.98027 D2 3.13498 0.00009 0.00120 -0.00078 0.00043 3.13541 D3 -1.03098 0.00002 -0.00147 -0.00633 -0.00783 -1.03881 D4 -1.12060 -0.00009 0.00003 -0.00434 -0.00430 -1.12489 D5 1.03115 0.00009 0.00061 -0.00151 -0.00090 1.03025 D6 -3.13481 0.00003 -0.00207 -0.00706 -0.00915 3.13922 D7 3.07624 -0.00010 0.00069 -0.00360 -0.00289 3.07336 D8 -1.05520 0.00009 0.00128 -0.00077 0.00051 -1.05469 D9 1.06203 0.00003 -0.00140 -0.00632 -0.00775 1.05428 D10 -1.77853 0.00012 0.00142 -0.00322 -0.00183 -1.78037 D11 1.33373 -0.00006 -0.00073 -0.00630 -0.00700 1.32673 D12 2.32059 0.00023 0.00174 -0.00220 -0.00039 2.32019 D13 -0.85034 0.00004 -0.00041 -0.00527 -0.00555 -0.85589 D14 0.28094 0.00014 0.00015 -0.00336 -0.00334 0.27760 D15 -2.88998 -0.00004 -0.00200 -0.00644 -0.00850 -2.89849 D16 1.63752 0.00035 0.01976 0.03803 0.05782 1.69534 D17 -1.23088 0.00015 0.01453 0.01944 0.03397 -1.19691 D18 -2.48998 0.00007 0.01947 0.03722 0.05671 -2.43326 D19 0.92481 -0.00013 0.01424 0.01863 0.03286 0.95767 D20 -0.48752 0.00024 0.02361 0.04262 0.06623 -0.42128 D21 2.92727 0.00004 0.01838 0.02403 0.04238 2.96965 D22 -3.14103 0.00014 0.00184 0.00470 0.00664 -3.13439 D23 -0.02800 -0.00004 0.00005 0.00176 0.00172 -0.02628 D24 -2.96275 -0.00001 0.00209 -0.01611 -0.01400 -2.97675 D25 0.19386 0.00012 0.00086 -0.00632 -0.00546 0.18840 D26 -0.08701 0.00018 0.00730 0.00229 0.00959 -0.07742 D27 3.06960 0.00032 0.00606 0.01209 0.01813 3.08773 D28 3.06795 -0.00003 0.02045 0.02815 0.04859 3.11654 D29 -1.13361 0.00006 0.02019 0.02938 0.04960 -1.08402 D30 0.97501 0.00003 0.02197 0.02798 0.04991 1.02491 D31 -0.05836 0.00011 0.01915 0.03813 0.05730 -0.00106 D32 2.02327 0.00020 0.01890 0.03936 0.05830 2.08157 D33 -2.15130 0.00017 0.02067 0.03797 0.05861 -2.09269 Item Value Threshold Converged? Maximum Force 0.001003 0.002500 YES RMS Force 0.000229 0.001667 YES Maximum Displacement 0.139164 0.010000 NO RMS Displacement 0.041612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542875 0.000000 3 C 2.513923 1.524666 0.000000 4 O 3.354519 2.433491 1.208075 0.000000 5 O 3.053028 2.383836 1.356681 2.254817 0.000000 6 N 2.498679 1.455510 2.443485 3.478797 2.750616 7 C 3.465233 2.546126 3.684765 4.569149 4.088955 8 O 4.428301 3.631427 4.640040 5.590336 4.771565 9 C 3.860480 2.986133 4.227052 4.825968 5.012562 10 H 1.095604 2.186673 2.737671 3.233647 3.440538 11 H 1.094522 2.183561 2.800959 3.790925 2.826314 12 H 1.094581 2.169467 3.460728 4.278050 4.030298 13 H 2.163314 1.090153 2.100840 2.537530 3.261370 14 H 2.867380 2.117751 2.707428 3.857715 2.485413 15 H 4.858613 4.051719 5.274616 5.870040 5.986232 16 H 3.407313 2.930655 4.336880 4.915972 5.217912 17 H 4.148094 3.015261 3.975117 4.326596 4.923885 18 H 3.879543 3.216393 1.882568 2.293947 0.974003 6 7 8 9 10 6 N 0.000000 7 C 1.375113 0.000000 8 O 2.257699 1.223881 0.000000 9 C 2.471784 1.518613 2.405527 0.000000 10 H 3.439724 4.411316 5.450368 4.582202 0.000000 11 H 2.766335 3.857602 4.607652 4.581026 1.779603 12 H 2.759894 3.323192 4.229811 3.523272 1.779958 13 H 2.077175 2.688345 3.898862 2.538834 2.508402 14 H 1.014074 2.008102 2.405517 3.364678 3.851221 15 H 3.354496 2.119902 2.500223 1.090381 5.610241 16 H 2.810496 2.178858 3.129034 1.097211 4.021518 17 H 2.789427 2.179897 3.133145 1.096133 4.700819 18 H 3.655715 4.955884 5.618352 5.823795 4.081839 11 12 13 14 15 11 H 0.000000 12 H 1.775893 0.000000 13 H 3.074596 2.494136 0.000000 14 H 2.733900 3.232938 2.973300 0.000000 15 H 5.523723 4.401302 3.624209 4.122571 0.000000 16 H 4.242242 2.855673 2.400051 3.729062 1.778286 17 H 4.958264 4.027333 2.315318 3.738496 1.781255 18 H 3.651897 4.907251 3.962988 3.390396 6.797106 16 17 18 16 H 0.000000 17 H 1.770122 0.000000 18 H 6.063207 5.611235 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760447 1.283388 1.441722 2 6 0 0.471951 0.533884 0.124346 3 6 0 1.743331 -0.134923 -0.386431 4 8 0 2.441834 0.278145 -1.281370 5 8 0 2.035779 -1.254434 0.321913 6 7 0 -0.593464 -0.449154 0.254869 7 6 0 -1.923324 -0.308375 -0.065428 8 8 0 -2.734542 -1.165377 0.259161 9 6 0 -2.321468 0.925896 -0.855517 10 1 0 1.570292 2.008942 1.307303 11 1 0 1.046524 0.580491 2.230440 12 1 0 -0.139512 1.816995 1.763348 13 1 0 0.187327 1.252882 -0.644071 14 1 0 -0.398395 -1.265573 0.823861 15 1 0 -3.393935 0.864808 -1.042633 16 1 0 -2.112005 1.849436 -0.301377 17 1 0 -1.792958 0.986952 -1.813879 18 1 0 2.856727 -1.616742 -0.056847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7347802 0.9125080 0.8753259 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0227658957 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398588779 A.U. after 12 cycles Convg = 0.7771D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002196486 RMS 0.000487678 Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.48D-01 RLast= 1.84D-01 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00035 0.00220 0.00252 0.00533 0.01864 Eigenvalues --- 0.02893 0.03833 0.04082 0.04435 0.05363 Eigenvalues --- 0.05462 0.05621 0.05723 0.07225 0.07509 Eigenvalues --- 0.07803 0.15418 0.15714 0.15905 0.16033 Eigenvalues --- 0.16120 0.16147 0.16590 0.17160 0.18704 Eigenvalues --- 0.18855 0.22608 0.23961 0.25467 0.27251 Eigenvalues --- 0.29650 0.33148 0.34525 0.34566 0.34616 Eigenvalues --- 0.34679 0.34845 0.34948 0.36597 0.38872 Eigenvalues --- 0.41637 0.47130 0.52021 0.61094 0.69470 Eigenvalues --- 0.75548 1.01011 1.021101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.60830 0.20366 0.31486 0.00764 -0.02411 DIIS coeff's: -0.88758 0.54536 0.23186 Cosine: 0.652 > 0.500 Length: 1.697 GDIIS step was calculated using 8 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03126845 RMS(Int)= 0.00060279 Iteration 2 RMS(Cart)= 0.00066864 RMS(Int)= 0.00002717 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002716 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91561 -0.00023 -0.00006 0.00024 0.00018 2.91579 R2 2.07039 -0.00002 -0.00014 -0.00013 -0.00028 2.07011 R3 2.06835 -0.00004 0.00017 -0.00006 0.00011 2.06845 R4 2.06846 -0.00004 -0.00014 0.00005 -0.00010 2.06836 R5 2.88120 0.00112 0.00038 0.00130 0.00168 2.88288 R6 2.75052 0.00036 -0.00055 0.00005 -0.00050 2.75001 R7 2.06009 0.00012 0.00036 0.00012 0.00048 2.06058 R8 2.28293 0.00074 0.00007 0.00004 0.00010 2.28304 R9 2.56376 0.00004 0.00034 0.00032 0.00066 2.56442 R10 1.84060 0.00170 -0.00056 0.00144 0.00088 1.84148 R11 2.59859 0.00220 0.00113 0.00025 0.00138 2.59997 R12 1.91632 -0.00007 -0.00094 0.00054 -0.00040 1.91592 R13 2.31280 -0.00142 -0.00026 -0.00033 -0.00059 2.31221 R14 2.86976 0.00163 0.00076 0.00136 0.00212 2.87188 R15 2.06052 0.00004 0.00019 0.00016 0.00035 2.06087 R16 2.07343 -0.00041 -0.00060 -0.00020 -0.00081 2.07262 R17 2.07139 -0.00006 -0.00058 0.00006 -0.00051 2.07088 A1 1.93389 0.00015 -0.00041 0.00003 -0.00038 1.93351 A2 1.93071 -0.00009 0.00049 -0.00080 -0.00031 1.93040 A3 1.91131 0.00042 0.00100 0.00028 0.00127 1.91258 A4 1.89705 -0.00011 -0.00014 0.00008 -0.00006 1.89699 A5 1.89753 -0.00027 -0.00028 0.00024 -0.00004 1.89750 A6 1.89255 -0.00010 -0.00068 0.00019 -0.00049 1.89205 A7 1.92113 -0.00001 -0.00142 -0.00149 -0.00289 1.91825 A8 1.96969 -0.00021 0.00196 -0.00094 0.00100 1.97068 A9 1.90739 0.00026 -0.00014 -0.00022 -0.00033 1.90706 A10 1.92214 0.00015 0.00020 0.00258 0.00277 1.92491 A11 1.84511 -0.00036 -0.00233 -0.00066 -0.00292 1.84219 A12 1.89393 0.00016 0.00139 0.00076 0.00216 1.89609 A13 2.18993 -0.00036 -0.00316 -0.00012 -0.00328 2.18665 A14 1.94638 -0.00050 0.00205 0.00021 0.00226 1.94864 A15 2.14634 0.00086 0.00110 -0.00011 0.00100 2.14734 A16 1.86043 -0.00004 -0.00171 0.00057 -0.00114 1.85929 A17 2.23682 0.00023 0.00297 0.00090 0.00391 2.24074 A18 2.04121 -0.00032 -0.00170 0.00077 -0.00089 2.04032 A19 1.98138 0.00013 -0.00122 0.00106 -0.00011 1.98127 A20 2.10314 -0.00024 -0.00102 0.00037 -0.00064 2.10249 A21 2.04647 0.00064 0.00402 -0.00027 0.00376 2.05023 A22 2.13333 -0.00040 -0.00292 -0.00012 -0.00303 2.13030 A23 1.87718 0.00036 -0.00002 0.00106 0.00112 1.87830 A24 1.95121 0.00002 -0.00463 0.00107 -0.00356 1.94765 A25 1.95383 -0.00071 0.00511 -0.00258 0.00254 1.95638 A26 1.89821 0.00003 -0.00122 -0.00044 -0.00157 1.89664 A27 1.90426 -0.00004 -0.00064 0.00026 -0.00030 1.90396 A28 1.87825 0.00035 0.00108 0.00064 0.00167 1.87992 D1 0.98027 -0.00014 -0.00010 -0.00178 -0.00190 0.97837 D2 3.13541 -0.00011 0.00046 -0.00021 0.00026 3.13566 D3 -1.03881 0.00015 0.00342 -0.00001 0.00343 -1.03538 D4 -1.12489 -0.00004 0.00003 -0.00137 -0.00136 -1.12625 D5 1.03025 0.00000 0.00059 0.00020 0.00079 1.03104 D6 3.13922 0.00025 0.00355 0.00040 0.00397 -3.14000 D7 3.07336 -0.00012 -0.00007 -0.00128 -0.00136 3.07199 D8 -1.05469 -0.00008 0.00050 0.00029 0.00079 -1.05390 D9 1.05428 0.00017 0.00346 0.00048 0.00396 1.05824 D10 -1.78037 -0.00004 0.03861 0.01050 0.04913 -1.73124 D11 1.32673 0.00002 0.03862 0.00989 0.04852 1.37526 D12 2.32019 0.00014 0.03703 0.01093 0.04795 2.36814 D13 -0.85589 0.00019 0.03704 0.01032 0.04734 -0.80855 D14 0.27760 0.00007 0.03653 0.00910 0.04564 0.32323 D15 -2.89849 0.00012 0.03654 0.00849 0.04503 -2.85346 D16 1.69534 0.00030 -0.03394 0.01833 -0.01562 1.67972 D17 -1.19691 0.00003 -0.03519 0.00412 -0.03105 -1.22796 D18 -2.43326 0.00025 -0.03421 0.01764 -0.01659 -2.44985 D19 0.95767 -0.00002 -0.03546 0.00343 -0.03202 0.92565 D20 -0.42128 -0.00001 -0.03603 0.01868 -0.01736 -0.43864 D21 2.96965 -0.00028 -0.03727 0.00447 -0.03279 2.93686 D22 -3.13439 -0.00004 0.00010 0.00207 0.00215 -3.13224 D23 -0.02628 -0.00001 -0.00004 0.00148 0.00146 -0.02482 D24 -2.97675 -0.00004 0.00289 -0.00997 -0.00711 -2.98386 D25 0.18840 -0.00015 -0.00292 -0.00873 -0.01165 0.17675 D26 -0.07742 0.00017 0.00398 0.00380 0.00777 -0.06965 D27 3.08773 0.00005 -0.00184 0.00503 0.00323 3.09096 D28 3.11654 -0.00011 -0.05213 0.00528 -0.04684 3.06970 D29 -1.08402 0.00016 -0.05613 0.00604 -0.05014 -1.13415 D30 1.02491 0.00013 -0.05458 0.00581 -0.04872 0.97620 D31 -0.00106 -0.00023 -0.05802 0.00653 -0.05150 -0.05256 D32 2.08157 0.00004 -0.06202 0.00730 -0.05479 2.02678 D33 -2.09269 0.00001 -0.06048 0.00706 -0.05337 -2.14606 Item Value Threshold Converged? Maximum Force 0.002196 0.002500 YES RMS Force 0.000488 0.001667 YES Maximum Displacement 0.102420 0.010000 NO RMS Displacement 0.031217 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542970 0.000000 3 C 2.512186 1.525554 0.000000 4 O 3.330227 2.432326 1.208131 0.000000 5 O 3.081406 2.386698 1.357032 2.255785 0.000000 6 N 2.499366 1.455245 2.446365 3.493448 2.735183 7 C 3.462062 2.548953 3.693902 4.598012 4.071742 8 O 4.428688 3.632990 4.643966 5.615828 4.744177 9 C 3.851017 2.995716 4.251663 4.874813 5.012059 10 H 1.095457 2.186372 2.733813 3.195231 3.475598 11 H 1.094579 2.183464 2.798926 3.765700 2.862607 12 H 1.094529 2.170448 3.460271 4.258626 4.053527 13 H 2.163346 1.090409 2.099564 2.537796 3.257395 14 H 2.880467 2.116790 2.697631 3.856896 2.454866 15 H 4.866061 4.062119 5.289565 5.907993 5.973119 16 H 3.423669 2.981027 4.402902 5.005970 5.257188 17 H 4.094500 2.986762 3.976617 4.356968 4.907676 18 H 3.899014 3.218635 1.882442 2.294342 0.974469 6 7 8 9 10 6 N 0.000000 7 C 1.375844 0.000000 8 O 2.257669 1.223568 0.000000 9 C 2.476189 1.519732 2.404291 0.000000 10 H 3.439820 4.409681 5.451295 4.577081 0.000000 11 H 2.767388 3.852373 4.605464 4.569132 1.779489 12 H 2.761592 3.318274 4.232241 3.501628 1.779773 13 H 2.078700 2.697820 3.906766 2.560376 2.506687 14 H 1.013863 2.008515 2.405007 3.368050 3.860228 15 H 3.357718 2.121848 2.499851 1.090567 5.620495 16 H 2.832063 2.176994 3.109009 1.096784 4.052344 17 H 2.778410 2.182478 3.148858 1.095860 4.644603 18 H 3.647623 4.947739 5.600087 5.833337 4.106302 11 12 13 14 15 11 H 0.000000 12 H 1.775582 0.000000 13 H 3.074614 2.496605 0.000000 14 H 2.750305 3.252351 2.972058 0.000000 15 H 5.527916 4.407797 3.643069 4.125153 0.000000 16 H 4.244066 2.844940 2.483778 3.744499 1.777089 17 H 4.913217 3.958809 2.280368 3.731311 1.780993 18 H 3.677176 4.923998 3.958712 3.366522 6.791098 16 17 18 16 H 0.000000 17 H 1.770637 0.000000 18 H 6.112721 5.608646 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753242 1.312228 1.412408 2 6 0 0.474041 0.534642 0.109271 3 6 0 1.752401 -0.141808 -0.376038 4 8 0 2.480822 0.281951 -1.241723 5 8 0 2.011612 -1.278830 0.317883 6 7 0 -0.592556 -0.445081 0.251578 7 6 0 -1.924568 -0.309959 -0.065334 8 8 0 -2.730995 -1.168943 0.264728 9 6 0 -2.336103 0.922517 -0.853515 10 1 0 1.564258 2.034322 1.267980 11 1 0 1.033799 0.626107 2.217783 12 1 0 -0.148271 1.852870 1.717328 13 1 0 0.198671 1.237801 -0.677324 14 1 0 -0.392024 -1.262724 0.816525 15 1 0 -3.399341 0.830866 -1.078154 16 1 0 -2.177032 1.841954 -0.277087 17 1 0 -1.778327 1.016747 -1.792086 18 1 0 2.840578 -1.641516 -0.043868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7470998 0.9135263 0.8682774 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.8127210184 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398598496 A.U. after 11 cycles Convg = 0.9297D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001301812 RMS 0.000336104 Step number 22 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.53D-01 RLast= 1.83D-01 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00128 0.00180 0.00248 0.00407 0.01803 Eigenvalues --- 0.02913 0.03841 0.04147 0.04422 0.05280 Eigenvalues --- 0.05463 0.05617 0.05757 0.07202 0.07509 Eigenvalues --- 0.07739 0.15461 0.15796 0.15908 0.16044 Eigenvalues --- 0.16112 0.16155 0.16629 0.17177 0.18493 Eigenvalues --- 0.18871 0.22187 0.24062 0.25532 0.27108 Eigenvalues --- 0.29405 0.32919 0.34519 0.34570 0.34599 Eigenvalues --- 0.34721 0.34735 0.34955 0.35697 0.39259 Eigenvalues --- 0.41785 0.46797 0.53818 0.61072 0.69955 Eigenvalues --- 0.76642 1.01177 1.021571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.55283 -0.01624 -2.94447 1.42283 -0.00412 DIIS coeff's: -0.00697 0.68660 -0.34286 -1.15205 0.80445 Cosine: 0.713 > 0.500 Length: 2.689 GDIIS step was calculated using 10 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04492596 RMS(Int)= 0.00054668 Iteration 2 RMS(Cart)= 0.00100536 RMS(Int)= 0.00004372 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91579 -0.00012 0.00100 -0.00106 -0.00006 2.91573 R2 2.07011 0.00004 -0.00019 0.00012 -0.00007 2.07005 R3 2.06845 0.00000 -0.00011 0.00018 0.00007 2.06852 R4 2.06836 -0.00004 -0.00023 0.00004 -0.00020 2.06816 R5 2.88288 0.00071 0.00040 0.00164 0.00205 2.88493 R6 2.75001 0.00012 -0.00070 -0.00052 -0.00122 2.74880 R7 2.06058 0.00017 -0.00004 0.00011 0.00007 2.06064 R8 2.28304 0.00054 0.00016 0.00012 0.00028 2.28332 R9 2.56442 -0.00042 0.00066 -0.00056 0.00010 2.56452 R10 1.84148 0.00130 0.00155 0.00012 0.00168 1.84316 R11 2.59997 0.00103 -0.00125 0.00116 -0.00009 2.59988 R12 1.91592 0.00001 0.00080 -0.00073 0.00008 1.91600 R13 2.31221 -0.00083 -0.00022 -0.00020 -0.00042 2.31179 R14 2.87188 0.00093 0.00104 0.00106 0.00210 2.87398 R15 2.06087 -0.00011 0.00027 -0.00054 -0.00027 2.06061 R16 2.07262 -0.00002 0.00009 -0.00044 -0.00035 2.07227 R17 2.07088 0.00002 0.00014 0.00045 0.00059 2.07146 A1 1.93351 0.00014 -0.00051 0.00049 -0.00002 1.93349 A2 1.93040 -0.00010 -0.00098 0.00008 -0.00090 1.92950 A3 1.91258 0.00029 0.00038 0.00048 0.00086 1.91345 A4 1.89699 -0.00007 0.00013 -0.00089 -0.00075 1.89624 A5 1.89750 -0.00021 0.00056 -0.00012 0.00043 1.89793 A6 1.89205 -0.00006 0.00047 -0.00007 0.00039 1.89245 A7 1.91825 -0.00024 -0.00352 -0.00030 -0.00382 1.91443 A8 1.97068 -0.00012 -0.00280 -0.00048 -0.00322 1.96747 A9 1.90706 0.00023 0.00073 -0.00023 0.00053 1.90759 A10 1.92491 0.00030 0.00564 0.00134 0.00696 1.93187 A11 1.84219 -0.00018 0.00013 -0.00044 -0.00039 1.84179 A12 1.89609 0.00000 0.00011 0.00010 0.00012 1.89622 A13 2.18665 -0.00012 0.00093 -0.00120 -0.00035 2.18630 A14 1.94864 -0.00046 -0.00253 0.00209 -0.00052 1.94812 A15 2.14734 0.00057 0.00169 -0.00088 0.00074 2.14808 A16 1.85929 0.00012 -0.00142 0.00227 0.00085 1.86014 A17 2.24074 -0.00071 0.00006 0.00080 0.00081 2.24154 A18 2.04032 0.00023 0.00210 0.00111 0.00316 2.04348 A19 1.98127 0.00050 0.00306 0.00039 0.00341 1.98468 A20 2.10249 0.00019 0.00076 0.00002 0.00075 2.10325 A21 2.05023 -0.00075 -0.00220 -0.00046 -0.00269 2.04754 A22 2.13030 0.00056 0.00150 0.00044 0.00191 2.13221 A23 1.87830 0.00003 0.00071 -0.00103 -0.00043 1.87787 A24 1.94765 -0.00008 0.00484 -0.00020 0.00465 1.95231 A25 1.95638 -0.00041 -0.00623 -0.00064 -0.00689 1.94949 A26 1.89664 0.00022 0.00033 0.00240 0.00265 1.89929 A27 1.90396 0.00008 0.00017 -0.00074 -0.00071 1.90325 A28 1.87992 0.00019 0.00047 0.00031 0.00087 1.88079 D1 0.97837 -0.00013 -0.00124 -0.00419 -0.00542 0.97295 D2 3.13566 -0.00000 0.00150 -0.00302 -0.00152 3.13415 D3 -1.03538 0.00009 0.00029 -0.00337 -0.00311 -1.03850 D4 -1.12625 -0.00007 -0.00043 -0.00346 -0.00387 -1.13012 D5 1.03104 0.00006 0.00231 -0.00229 0.00003 1.03108 D6 -3.14000 0.00015 0.00110 -0.00264 -0.00156 -3.14157 D7 3.07199 -0.00011 -0.00063 -0.00373 -0.00434 3.06765 D8 -1.05390 0.00001 0.00211 -0.00255 -0.00044 -1.05434 D9 1.05824 0.00010 0.00090 -0.00291 -0.00204 1.05621 D10 -1.73124 0.00008 0.00720 0.00501 0.01219 -1.71904 D11 1.37526 -0.00012 0.00314 0.00524 0.00840 1.38365 D12 2.36814 0.00019 0.00918 0.00489 0.01412 2.38226 D13 -0.80855 -0.00002 0.00512 0.00512 0.01033 -0.79822 D14 0.32323 0.00013 0.00642 0.00435 0.01068 0.33392 D15 -2.85346 -0.00007 0.00235 0.00458 0.00688 -2.84657 D16 1.67972 0.00029 0.05896 0.01703 0.07598 1.75570 D17 -1.22796 0.00014 0.02596 0.00425 0.03020 -1.19776 D18 -2.44985 0.00012 0.05658 0.01730 0.07389 -2.37596 D19 0.92565 -0.00003 0.02358 0.00452 0.02811 0.95376 D20 -0.43864 0.00007 0.05977 0.01756 0.07732 -0.36132 D21 2.93686 -0.00008 0.02677 0.00478 0.03154 2.96840 D22 -3.13224 0.00013 0.00538 0.00027 0.00570 -3.12654 D23 -0.02482 -0.00009 0.00155 0.00048 0.00198 -0.02285 D24 -2.98386 0.00009 -0.01458 -0.00991 -0.02447 -3.00833 D25 0.17675 -0.00004 -0.01340 -0.00995 -0.02336 0.15338 D26 -0.06965 0.00021 0.01742 0.00259 0.02002 -0.04962 D27 3.09096 0.00008 0.01860 0.00255 0.02113 3.11209 D28 3.06970 0.00003 0.04049 0.00623 0.04673 3.11643 D29 -1.13415 0.00027 0.04399 0.00839 0.05244 -1.08171 D30 0.97620 0.00016 0.04389 0.00820 0.05199 1.02819 D31 -0.05256 -0.00009 0.04164 0.00619 0.04787 -0.00469 D32 2.02678 0.00015 0.04515 0.00836 0.05358 2.08036 D33 -2.14606 0.00004 0.04505 0.00816 0.05313 -2.09293 Item Value Threshold Converged? Maximum Force 0.001302 0.002500 YES RMS Force 0.000336 0.001667 YES Maximum Displacement 0.141362 0.010000 NO RMS Displacement 0.044889 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542939 0.000000 3 C 2.509676 1.526637 0.000000 4 O 3.322219 2.433230 1.208279 0.000000 5 O 3.082953 2.387239 1.357083 2.256407 0.000000 6 N 2.496144 1.454600 2.452654 3.502842 2.738810 7 C 3.492117 2.548822 3.679397 4.578824 4.059129 8 O 4.456768 3.633945 4.635515 5.603197 4.738114 9 C 3.900634 2.991407 4.213787 4.821135 4.980283 10 H 1.095421 2.186302 2.727697 3.180522 3.474243 11 H 1.094615 2.182813 2.796596 3.758100 2.864900 12 H 1.094425 2.170975 3.458963 4.251795 4.056003 13 H 2.163733 1.090445 2.100227 2.539629 3.256938 14 H 2.866285 2.118202 2.718890 3.882609 2.477183 15 H 4.906417 4.057466 5.258125 5.862060 5.946986 16 H 3.465562 2.947205 4.340811 4.916151 5.218747 17 H 4.168914 3.008189 3.940397 4.306426 4.861895 18 H 3.897899 3.220522 1.883697 2.296208 0.975356 6 7 8 9 10 6 N 0.000000 7 C 1.375796 0.000000 8 O 2.257919 1.223345 0.000000 9 C 2.475099 1.520843 2.406357 0.000000 10 H 3.437277 4.433150 5.474311 4.617182 0.000000 11 H 2.762847 3.886452 4.640757 4.621643 1.779010 12 H 2.758741 3.365708 4.274155 3.588834 1.779933 13 H 2.078256 2.685659 3.895975 2.534915 2.508227 14 H 1.013904 2.010671 2.408364 3.369406 3.849948 15 H 3.357712 2.122395 2.501748 1.090427 5.653183 16 H 2.813728 2.181140 3.129700 1.096598 4.077877 17 H 2.790395 2.178811 3.131252 1.096170 4.715634 18 H 3.655482 4.932928 5.592597 5.792119 4.100568 11 12 13 14 15 11 H 0.000000 12 H 1.775778 0.000000 13 H 3.074478 2.496985 0.000000 14 H 2.731546 3.232290 2.974800 0.000000 15 H 5.574160 4.479431 3.620133 4.127624 0.000000 16 H 4.302297 2.937708 2.399620 3.739167 1.778512 17 H 4.975147 4.075678 2.308223 3.734640 1.780680 18 H 3.675796 4.924250 3.960306 3.395191 6.756748 16 17 18 16 H 0.000000 17 H 1.771297 0.000000 18 H 6.062306 5.548457 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798517 1.309955 1.425011 2 6 0 0.475078 0.537929 0.128854 3 6 0 1.735440 -0.152028 -0.386965 4 8 0 2.454142 0.270919 -1.261334 5 8 0 1.992561 -1.297547 0.293732 6 7 0 -0.602953 -0.423287 0.301405 7 6 0 -1.926001 -0.297401 -0.054276 8 8 0 -2.743020 -1.142999 0.283385 9 6 0 -2.310567 0.909341 -0.896207 10 1 0 1.618039 2.018150 1.261331 11 1 0 1.087863 0.618069 2.222354 12 1 0 -0.085863 1.865148 1.752728 13 1 0 0.189911 1.245441 -0.650363 14 1 0 -0.412380 -1.231008 0.883875 15 1 0 -3.378319 0.838307 -1.105703 16 1 0 -2.114925 1.852243 -0.371624 17 1 0 -1.760838 0.933830 -1.844251 18 1 0 2.812917 -1.666932 -0.082952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7169055 0.9145100 0.8752565 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.8033438030 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398672863 A.U. after 12 cycles Convg = 0.5134D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001068304 RMS 0.000222492 Step number 23 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+01 RLast= 1.96D-01 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00088 0.00138 0.00232 0.00447 0.01727 Eigenvalues --- 0.02982 0.03868 0.04234 0.04426 0.05262 Eigenvalues --- 0.05462 0.05584 0.05626 0.07053 0.07484 Eigenvalues --- 0.07715 0.15490 0.15889 0.15942 0.16021 Eigenvalues --- 0.16060 0.16160 0.16538 0.16899 0.18283 Eigenvalues --- 0.18888 0.22331 0.24117 0.25471 0.26941 Eigenvalues --- 0.29095 0.32741 0.33782 0.34539 0.34574 Eigenvalues --- 0.34647 0.34787 0.34863 0.35079 0.36593 Eigenvalues --- 0.39647 0.46907 0.55096 0.60829 0.64384 Eigenvalues --- 0.73531 0.95579 1.021261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.408 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.69630 -0.69630 Cosine: 0.682 > 0.500 Length: 1.548 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.05364255 RMS(Int)= 0.00070363 Iteration 2 RMS(Cart)= 0.00153979 RMS(Int)= 0.00015379 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00015379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91573 -0.00016 -0.00004 -0.00032 -0.00036 2.91537 R2 2.07005 0.00003 -0.00005 -0.00019 -0.00024 2.06981 R3 2.06852 0.00002 0.00005 0.00034 0.00039 2.06892 R4 2.06816 -0.00001 -0.00014 -0.00008 -0.00022 2.06795 R5 2.88493 0.00044 0.00142 0.00208 0.00351 2.88843 R6 2.74880 0.00002 -0.00085 -0.00171 -0.00256 2.74624 R7 2.06064 -0.00006 0.00005 -0.00048 -0.00043 2.06021 R8 2.28332 0.00038 0.00020 0.00067 0.00086 2.28418 R9 2.56452 -0.00065 0.00007 -0.00214 -0.00207 2.56244 R10 1.84316 0.00046 0.00117 0.00065 0.00181 1.84497 R11 2.59988 0.00107 -0.00006 0.00137 0.00131 2.60118 R12 1.91600 -0.00012 0.00005 -0.00041 -0.00036 1.91564 R13 2.31179 -0.00073 -0.00029 -0.00066 -0.00096 2.31083 R14 2.87398 0.00060 0.00146 0.00156 0.00303 2.87700 R15 2.06061 -0.00003 -0.00018 -0.00001 -0.00020 2.06041 R16 2.07227 -0.00011 -0.00025 -0.00057 -0.00082 2.07145 R17 2.07146 -0.00006 0.00041 -0.00012 0.00029 2.07175 A1 1.93349 0.00010 -0.00001 -0.00009 -0.00010 1.93339 A2 1.92950 -0.00001 -0.00063 -0.00001 -0.00064 1.92886 A3 1.91345 0.00015 0.00060 0.00046 0.00106 1.91451 A4 1.89624 -0.00007 -0.00052 -0.00051 -0.00104 1.89520 A5 1.89793 -0.00012 0.00030 0.00063 0.00092 1.89885 A6 1.89245 -0.00006 0.00027 -0.00048 -0.00020 1.89225 A7 1.91443 0.00003 -0.00266 -0.00309 -0.00574 1.90869 A8 1.96747 -0.00003 -0.00224 -0.00138 -0.00360 1.96387 A9 1.90759 0.00010 0.00037 -0.00002 0.00034 1.90793 A10 1.93187 -0.00003 0.00485 0.00505 0.00989 1.94176 A11 1.84179 -0.00013 -0.00027 -0.00117 -0.00147 1.84032 A12 1.89622 0.00005 0.00009 0.00063 0.00070 1.89692 A13 2.18630 -0.00020 -0.00024 -0.00339 -0.00364 2.18267 A14 1.94812 -0.00027 -0.00036 0.00173 0.00136 1.94948 A15 2.14808 0.00047 0.00051 0.00152 0.00202 2.15010 A16 1.86014 -0.00006 0.00059 -0.00021 0.00038 1.86052 A17 2.24154 0.00015 0.00056 0.00547 0.00525 2.24679 A18 2.04348 -0.00014 0.00220 0.00039 0.00181 2.04529 A19 1.98468 0.00001 0.00237 -0.00066 0.00093 1.98560 A20 2.10325 -0.00013 0.00052 -0.00060 -0.00007 2.10317 A21 2.04754 0.00019 -0.00187 0.00246 0.00059 2.04813 A22 2.13221 -0.00006 0.00133 -0.00177 -0.00044 2.13177 A23 1.87787 0.00006 -0.00030 -0.00057 -0.00089 1.87699 A24 1.95231 -0.00007 0.00324 -0.00104 0.00220 1.95450 A25 1.94949 -0.00013 -0.00480 0.00101 -0.00379 1.94569 A26 1.89929 0.00009 0.00185 0.00035 0.00219 1.90148 A27 1.90325 -0.00003 -0.00050 -0.00064 -0.00115 1.90210 A28 1.88079 0.00009 0.00060 0.00087 0.00148 1.88227 D1 0.97295 -0.00002 -0.00377 -0.00203 -0.00581 0.96715 D2 3.13415 -0.00006 -0.00106 0.00123 0.00018 3.13433 D3 -1.03850 0.00007 -0.00217 0.00111 -0.00106 -1.03956 D4 -1.13012 0.00001 -0.00269 -0.00132 -0.00402 -1.13413 D5 1.03108 -0.00003 0.00002 0.00194 0.00197 1.03305 D6 -3.14157 0.00009 -0.00109 0.00182 0.00073 -3.14084 D7 3.06765 -0.00001 -0.00302 -0.00101 -0.00404 3.06361 D8 -1.05434 -0.00004 -0.00031 0.00225 0.00195 -1.05239 D9 1.05621 0.00008 -0.00142 0.00212 0.00071 1.05691 D10 -1.71904 0.00003 0.00849 0.03378 0.04226 -1.67679 D11 1.38365 -0.00006 0.00585 0.02975 0.03559 1.41925 D12 2.38226 0.00006 0.00983 0.03420 0.04404 2.42631 D13 -0.79822 -0.00003 0.00719 0.03018 0.03738 -0.76084 D14 0.33392 0.00009 0.00744 0.03156 0.03900 0.37291 D15 -2.84657 0.00000 0.00479 0.02753 0.03233 -2.81424 D16 1.75570 0.00016 0.05291 0.04893 0.10186 1.85756 D17 -1.19776 0.00001 0.02103 0.01312 0.03414 -1.16363 D18 -2.37596 0.00016 0.05145 0.04768 0.09914 -2.27682 D19 0.95376 0.00001 0.01957 0.01187 0.03141 0.98517 D20 -0.36132 0.00001 0.05384 0.04942 0.10329 -0.25804 D21 2.96840 -0.00014 0.02196 0.01361 0.03556 3.00396 D22 -3.12654 0.00004 0.00397 0.00609 0.01007 -3.11647 D23 -0.02285 -0.00006 0.00138 0.00204 0.00340 -0.01945 D24 -3.00833 -0.00007 -0.01704 -0.02519 -0.04224 -3.05057 D25 0.15338 -0.00020 -0.01627 -0.03064 -0.04692 0.10646 D26 -0.04962 0.00007 0.01394 0.00969 0.02364 -0.02598 D27 3.11209 -0.00007 0.01471 0.00424 0.01896 3.13105 D28 3.11643 0.00003 0.03254 -0.00344 0.02910 -3.13765 D29 -1.08171 0.00014 0.03652 -0.00399 0.03253 -1.04918 D30 1.02819 0.00011 0.03620 -0.00289 0.03330 1.06149 D31 -0.00469 -0.00011 0.03333 -0.00900 0.02433 0.01965 D32 2.08036 0.00000 0.03731 -0.00956 0.02776 2.10812 D33 -2.09293 -0.00003 0.03699 -0.00845 0.02853 -2.06440 Item Value Threshold Converged? Maximum Force 0.001068 0.002500 YES RMS Force 0.000222 0.001667 YES Maximum Displacement 0.141890 0.010000 NO RMS Displacement 0.053686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542750 0.000000 3 C 2.505950 1.528492 0.000000 4 O 3.298206 2.433061 1.208737 0.000000 5 O 3.100002 2.389031 1.355987 2.257052 0.000000 6 N 2.491884 1.453245 2.461442 3.520941 2.736110 7 C 3.534241 2.551432 3.660038 4.564066 4.025326 8 O 4.497575 3.636148 4.618897 5.592700 4.704220 9 C 3.968122 2.996071 4.175794 4.776772 4.931482 10 H 1.095296 2.185968 2.719423 3.141489 3.491718 11 H 1.094823 2.182337 2.792924 3.733844 2.888089 12 H 1.094311 2.171500 3.457069 4.231873 4.070977 13 H 2.163644 1.090217 2.100548 2.542108 3.252985 14 H 2.848306 2.117947 2.743315 3.916919 2.496563 15 H 4.974601 4.061423 5.219960 5.817879 5.894520 16 H 3.546400 2.945192 4.305798 4.861136 5.192522 17 H 4.233767 3.019872 3.888220 4.252067 4.784006 18 H 3.905947 3.223202 1.883698 2.297948 0.976316 6 7 8 9 10 6 N 0.000000 7 C 1.376486 0.000000 8 O 2.258051 1.222837 0.000000 9 C 2.477512 1.522445 2.407088 0.000000 10 H 3.433625 4.466755 5.508082 4.674654 0.000000 11 H 2.758455 3.931854 4.688383 4.689200 1.778415 12 H 2.754034 3.432107 4.337727 3.701159 1.780328 13 H 2.077416 2.677816 3.888453 2.522845 2.508467 14 H 1.013715 2.011724 2.409145 3.372071 3.836503 15 H 3.359367 2.123054 2.501753 1.090322 5.712950 16 H 2.805294 2.183785 3.139501 1.096167 4.147961 17 H 2.802460 2.177642 3.121163 1.096324 4.772988 18 H 3.661426 4.899954 5.559897 5.735337 4.106190 11 12 13 14 15 11 H 0.000000 12 H 1.775725 0.000000 13 H 3.074173 2.498104 0.000000 14 H 2.709977 3.206422 2.976218 0.000000 15 H 5.645556 4.593684 3.608645 4.129334 0.000000 16 H 4.391448 3.069935 2.355890 3.738941 1.779469 17 H 5.027896 4.188387 2.328668 3.738887 1.779992 18 H 3.687105 4.932216 3.958712 3.425894 6.695092 16 17 18 16 H 0.000000 17 H 1.772031 0.000000 18 H 6.026111 5.458365 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862371 1.351418 1.397608 2 6 0 0.480256 0.549146 0.136487 3 6 0 1.714536 -0.180387 -0.393251 4 8 0 2.436939 0.226005 -1.273037 5 8 0 1.946117 -1.331449 0.285074 6 7 0 -0.615713 -0.374808 0.375406 7 6 0 -1.926467 -0.280533 -0.034166 8 8 0 -2.752355 -1.104045 0.333351 9 6 0 -2.286772 0.866954 -0.967596 10 1 0 1.694349 2.032174 1.187708 11 1 0 1.159563 0.676151 2.206513 12 1 0 0.003000 1.938598 1.735570 13 1 0 0.188833 1.239392 -0.655476 14 1 0 -0.438427 -1.151478 1.002280 15 1 0 -3.352673 0.791916 -1.184449 16 1 0 -2.083748 1.844046 -0.514106 17 1 0 -1.726615 0.810240 -1.908306 18 1 0 2.756558 -1.721055 -0.095172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6801930 0.9171818 0.8821955 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.7541831566 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398722292 A.U. after 12 cycles Convg = 0.8274D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000401459 RMS 0.000108736 Step number 24 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 2.32D-01 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00066 0.00133 0.00231 0.00431 0.01704 Eigenvalues --- 0.02996 0.03856 0.04130 0.04456 0.05267 Eigenvalues --- 0.05470 0.05594 0.05629 0.06950 0.07478 Eigenvalues --- 0.07751 0.15500 0.15841 0.15935 0.16019 Eigenvalues --- 0.16054 0.16166 0.16533 0.16959 0.18761 Eigenvalues --- 0.19107 0.22265 0.23803 0.25425 0.26678 Eigenvalues --- 0.28959 0.32857 0.33381 0.34547 0.34580 Eigenvalues --- 0.34634 0.34765 0.34828 0.35000 0.37010 Eigenvalues --- 0.39680 0.46800 0.53543 0.60736 0.61977 Eigenvalues --- 0.74386 0.95000 1.022501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.416 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02629249 RMS(Int)= 0.00018591 Iteration 2 RMS(Cart)= 0.00040758 RMS(Int)= 0.00004874 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91537 -0.00018 0.00000 -0.00070 -0.00070 2.91467 R2 2.06981 -0.00000 0.00000 -0.00017 -0.00017 2.06964 R3 2.06892 0.00001 0.00000 0.00021 0.00021 2.06912 R4 2.06795 -0.00002 0.00000 -0.00019 -0.00019 2.06775 R5 2.88843 0.00004 0.00000 0.00142 0.00142 2.88986 R6 2.74624 0.00008 0.00000 -0.00124 -0.00124 2.74499 R7 2.06021 -0.00002 0.00000 0.00014 0.00014 2.06035 R8 2.28418 -0.00003 0.00000 0.00019 0.00019 2.28437 R9 2.56244 -0.00033 0.00000 -0.00043 -0.00043 2.56201 R10 1.84497 -0.00040 0.00000 -0.00008 -0.00008 1.84489 R11 2.60118 0.00029 0.00000 0.00051 0.00051 2.60169 R12 1.91564 -0.00006 0.00000 -0.00035 -0.00035 1.91529 R13 2.31083 -0.00016 0.00000 -0.00041 -0.00041 2.31042 R14 2.87700 -0.00006 0.00000 0.00081 0.00081 2.87781 R15 2.06041 0.00002 0.00000 0.00003 0.00003 2.06044 R16 2.07145 0.00003 0.00000 -0.00023 -0.00023 2.07123 R17 2.07175 -0.00008 0.00000 0.00005 0.00005 2.07180 A1 1.93339 0.00000 0.00000 -0.00016 -0.00016 1.93322 A2 1.92886 0.00008 0.00000 0.00041 0.00041 1.92927 A3 1.91451 -0.00006 0.00000 -0.00021 -0.00021 1.91429 A4 1.89520 -0.00003 0.00000 -0.00048 -0.00048 1.89472 A5 1.89885 0.00002 0.00000 0.00055 0.00055 1.89940 A6 1.89225 -0.00001 0.00000 -0.00010 -0.00010 1.89215 A7 1.90869 0.00023 0.00000 -0.00137 -0.00137 1.90732 A8 1.96387 0.00003 0.00000 -0.00152 -0.00152 1.96235 A9 1.90793 -0.00006 0.00000 -0.00038 -0.00039 1.90754 A10 1.94176 -0.00023 0.00000 0.00373 0.00373 1.94549 A11 1.84032 -0.00004 0.00000 -0.00096 -0.00096 1.83937 A12 1.89692 0.00006 0.00000 0.00050 0.00050 1.89742 A13 2.18267 -0.00002 0.00000 -0.00133 -0.00133 2.18134 A14 1.94948 -0.00003 0.00000 0.00070 0.00070 1.95018 A15 2.15010 0.00006 0.00000 0.00055 0.00055 2.15065 A16 1.86052 -0.00012 0.00000 -0.00035 -0.00035 1.86017 A17 2.24679 0.00014 0.00000 0.00228 0.00203 2.24883 A18 2.04529 -0.00006 0.00000 0.00125 0.00100 2.04630 A19 1.98560 -0.00007 0.00000 0.00051 0.00026 1.98586 A20 2.10317 -0.00017 0.00000 -0.00036 -0.00037 2.10281 A21 2.04813 0.00019 0.00000 0.00036 0.00036 2.04849 A22 2.13177 -0.00002 0.00000 0.00007 0.00007 2.13184 A23 1.87699 0.00003 0.00000 -0.00010 -0.00010 1.87689 A24 1.95450 -0.00003 0.00000 0.00090 0.00090 1.95540 A25 1.94569 0.00012 0.00000 -0.00112 -0.00112 1.94457 A26 1.90148 -0.00001 0.00000 0.00084 0.00084 1.90232 A27 1.90210 -0.00006 0.00000 -0.00076 -0.00076 1.90134 A28 1.88227 -0.00006 0.00000 0.00024 0.00024 1.88251 D1 0.96715 0.00007 0.00000 0.00105 0.00105 0.96820 D2 3.13433 -0.00004 0.00000 0.00379 0.00379 3.13812 D3 -1.03956 0.00002 0.00000 0.00316 0.00316 -1.03640 D4 -1.13413 0.00005 0.00000 0.00150 0.00150 -1.13264 D5 1.03305 -0.00006 0.00000 0.00423 0.00423 1.03729 D6 -3.14084 0.00001 0.00000 0.00360 0.00360 -3.13723 D7 3.06361 0.00005 0.00000 0.00150 0.00150 3.06511 D8 -1.05239 -0.00006 0.00000 0.00424 0.00424 -1.04815 D9 1.05691 0.00001 0.00000 0.00361 0.00361 1.06052 D10 -1.67679 -0.00004 0.00000 0.02127 0.02127 -1.65552 D11 1.41925 -0.00000 0.00000 0.01956 0.01956 1.43881 D12 2.42631 -0.00009 0.00000 0.02159 0.02159 2.44790 D13 -0.76084 -0.00005 0.00000 0.01988 0.01988 -0.74096 D14 0.37291 -0.00002 0.00000 0.01963 0.01963 0.39254 D15 -2.81424 0.00002 0.00000 0.01792 0.01792 -2.79632 D16 1.85756 0.00003 0.00000 0.05427 0.05428 1.91184 D17 -1.16363 -0.00014 0.00000 0.01016 0.01015 -1.15347 D18 -2.27682 0.00018 0.00000 0.05416 0.05416 -2.22266 D19 0.98517 0.00000 0.00000 0.01004 0.01004 0.99521 D20 -0.25804 0.00004 0.00000 0.05540 0.05540 -0.20263 D21 3.00396 -0.00013 0.00000 0.01128 0.01128 3.01524 D22 -3.11647 -0.00007 0.00000 0.00276 0.00276 -3.11371 D23 -0.01945 -0.00003 0.00000 0.00104 0.00104 -0.01841 D24 -3.05057 -0.00013 0.00000 -0.02732 -0.02732 -3.07789 D25 0.10646 -0.00025 0.00000 -0.03229 -0.03229 0.07417 D26 -0.02598 0.00004 0.00000 0.01559 0.01559 -0.01040 D27 3.13105 -0.00008 0.00000 0.01062 0.01062 -3.14152 D28 -3.13765 0.00006 0.00000 0.01333 0.01333 -3.12432 D29 -1.04918 0.00005 0.00000 0.01483 0.01483 -1.03435 D30 1.06149 0.00004 0.00000 0.01498 0.01498 1.07647 D31 0.01965 -0.00006 0.00000 0.00827 0.00827 0.02792 D32 2.10812 -0.00007 0.00000 0.00978 0.00978 2.11790 D33 -2.06440 -0.00008 0.00000 0.00993 0.00993 -2.05447 Item Value Threshold Converged? Maximum Force 0.000401 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.071587 0.010000 NO RMS Displacement 0.026327 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542378 0.000000 3 C 2.505043 1.529246 0.000000 4 O 3.287278 2.433013 1.208839 0.000000 5 O 3.110928 2.390055 1.355758 2.257268 0.000000 6 N 2.489768 1.452587 2.464669 3.528647 2.733150 7 C 3.555624 2.552319 3.646516 4.553337 4.001995 8 O 4.519697 3.636775 4.605208 5.581987 4.678365 9 C 3.998779 2.997592 4.154477 4.754070 4.901915 10 H 1.095208 2.185455 2.718278 3.125160 3.505959 11 H 1.094933 2.182386 2.791275 3.721063 2.902216 12 H 1.094208 2.170941 3.456465 4.223371 4.079143 13 H 2.163087 1.090288 2.100519 2.543661 3.250829 14 H 2.842350 2.117826 2.751919 3.929496 2.501915 15 H 5.007650 4.062917 5.197403 5.793518 5.861546 16 H 3.585352 2.947095 4.291008 4.840009 5.177963 17 H 4.257691 3.021152 3.857646 4.221532 4.739604 18 H 3.912481 3.223915 1.883229 2.297967 0.976271 6 7 8 9 10 6 N 0.000000 7 C 1.376757 0.000000 8 O 2.257870 1.222619 0.000000 9 C 2.478379 1.522872 2.407333 0.000000 10 H 3.431710 4.482773 5.525576 4.698742 0.000000 11 H 2.758349 3.956557 4.715893 4.721038 1.778125 12 H 2.749641 3.465081 4.371386 3.752829 1.780526 13 H 2.077258 2.674760 3.885396 2.518290 2.506499 14 H 1.013530 2.011983 2.408986 3.372815 3.832747 15 H 3.360012 2.123362 2.502116 1.090338 5.739809 16 H 2.801256 2.184711 3.142985 1.096047 4.180949 17 H 2.808245 2.177238 3.117688 1.096348 4.790400 18 H 3.661591 4.875381 5.532199 5.700644 4.115488 11 12 13 14 15 11 H 0.000000 12 H 1.775668 0.000000 13 H 3.074057 2.498570 0.000000 14 H 2.705193 3.195083 2.976739 0.000000 15 H 5.681451 4.649477 3.604150 4.129893 0.000000 16 H 4.434056 3.131719 2.341891 3.738783 1.779919 17 H 5.048049 4.234564 2.334101 3.740447 1.779539 18 H 3.695136 4.937216 3.956864 3.435169 6.655655 16 17 18 16 H 0.000000 17 H 1.772110 0.000000 18 H 6.006471 5.406747 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895382 1.396608 1.359466 2 6 0 0.483673 0.559242 0.131359 3 6 0 1.702258 -0.201907 -0.392375 4 8 0 2.427404 0.178495 -1.281615 5 8 0 1.917191 -1.345424 0.303508 6 7 0 -0.621324 -0.338980 0.418040 7 6 0 -1.924587 -0.272311 -0.020732 8 8 0 -2.753211 -1.081190 0.371565 9 6 0 -2.274112 0.829782 -1.011874 10 1 0 1.731274 2.060426 1.114290 11 1 0 1.198854 0.744357 2.184907 12 1 0 0.048133 2.003795 1.692307 13 1 0 0.190086 1.227672 -0.678417 14 1 0 -0.449223 -1.091372 1.074949 15 1 0 -3.338086 0.745770 -1.234898 16 1 0 -2.072505 1.827508 -0.605405 17 1 0 -1.705900 0.725183 -1.943632 18 1 0 2.719887 -1.754017 -0.073103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6588389 0.9201821 0.8866093 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.8192771047 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398738629 A.U. after 12 cycles Convg = 0.9035D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000352686 RMS 0.000104955 Step number 25 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D+00 RLast= 1.22D-01 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00020 0.00154 0.00230 0.00455 0.01448 Eigenvalues --- 0.02889 0.03844 0.04245 0.04412 0.05253 Eigenvalues --- 0.05487 0.05615 0.05784 0.07138 0.07533 Eigenvalues --- 0.07884 0.15684 0.15852 0.15950 0.16045 Eigenvalues --- 0.16153 0.16239 0.16681 0.16992 0.18589 Eigenvalues --- 0.18935 0.22116 0.23793 0.25578 0.26761 Eigenvalues --- 0.29916 0.32656 0.33937 0.34546 0.34592 Eigenvalues --- 0.34626 0.34787 0.34997 0.35011 0.38363 Eigenvalues --- 0.39962 0.46684 0.53289 0.60904 0.63295 Eigenvalues --- 0.73207 0.96610 1.022001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.280 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.80114 -0.80114 Cosine: 0.679 > 0.500 Length: 2.101 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.04018713 RMS(Int)= 0.00042824 Iteration 2 RMS(Cart)= 0.00094430 RMS(Int)= 0.00014822 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00014822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91467 -0.00011 -0.00056 -0.00081 -0.00137 2.91330 R2 2.06964 0.00001 -0.00013 -0.00004 -0.00017 2.06947 R3 2.06912 0.00000 0.00017 0.00011 0.00028 2.06940 R4 2.06775 0.00001 -0.00016 -0.00005 -0.00021 2.06755 R5 2.88986 -0.00004 0.00114 0.00129 0.00243 2.89228 R6 2.74499 0.00017 -0.00100 0.00008 -0.00091 2.74408 R7 2.06035 -0.00012 0.00011 -0.00041 -0.00030 2.06005 R8 2.28437 -0.00006 0.00015 0.00029 0.00044 2.28482 R9 2.56201 -0.00029 -0.00035 -0.00142 -0.00177 2.56024 R10 1.84489 -0.00035 -0.00007 0.00009 0.00002 1.84491 R11 2.60169 0.00005 0.00041 0.00072 0.00113 2.60283 R12 1.91529 0.00004 -0.00028 0.00013 -0.00015 1.91515 R13 2.31042 0.00011 -0.00033 -0.00011 -0.00044 2.30998 R14 2.87781 -0.00022 0.00065 0.00015 0.00080 2.87861 R15 2.06044 0.00001 0.00002 -0.00001 0.00002 2.06046 R16 2.07123 0.00004 -0.00018 -0.00011 -0.00029 2.07094 R17 2.07180 -0.00005 0.00004 0.00007 0.00011 2.07190 A1 1.93322 -0.00004 -0.00013 -0.00052 -0.00065 1.93257 A2 1.92927 0.00009 0.00033 0.00088 0.00121 1.93048 A3 1.91429 -0.00008 -0.00017 -0.00029 -0.00046 1.91384 A4 1.89472 -0.00001 -0.00039 -0.00044 -0.00082 1.89390 A5 1.89940 0.00004 0.00044 0.00026 0.00070 1.90011 A6 1.89215 -0.00000 -0.00008 0.00011 0.00003 1.89218 A7 1.90732 0.00018 -0.00110 0.00055 -0.00055 1.90677 A8 1.96235 0.00002 -0.00122 -0.00129 -0.00250 1.95984 A9 1.90754 -0.00008 -0.00031 -0.00066 -0.00097 1.90657 A10 1.94549 -0.00015 0.00299 0.00209 0.00508 1.95058 A11 1.83937 0.00001 -0.00077 -0.00047 -0.00124 1.83812 A12 1.89742 0.00002 0.00040 -0.00022 0.00017 1.89759 A13 2.18134 -0.00002 -0.00106 -0.00094 -0.00200 2.17934 A14 1.95018 0.00012 0.00056 0.00106 0.00162 1.95181 A15 2.15065 -0.00010 0.00044 -0.00004 0.00040 2.15105 A16 1.86017 -0.00009 -0.00028 -0.00011 -0.00039 1.85978 A17 2.24883 0.00022 0.00163 0.00214 0.00301 2.25184 A18 2.04630 -0.00010 0.00080 0.00010 0.00014 2.04644 A19 1.98586 -0.00011 0.00021 -0.00045 -0.00100 1.98487 A20 2.10281 -0.00012 -0.00029 -0.00046 -0.00077 2.10204 A21 2.04849 0.00023 0.00029 0.00092 0.00120 2.04969 A22 2.13184 -0.00010 0.00005 -0.00044 -0.00039 2.13145 A23 1.87689 -0.00002 -0.00008 -0.00034 -0.00043 1.87646 A24 1.95540 -0.00005 0.00072 0.00044 0.00116 1.95656 A25 1.94457 0.00025 -0.00090 0.00048 -0.00042 1.94415 A26 1.90232 -0.00003 0.00067 0.00005 0.00073 1.90305 A27 1.90134 -0.00006 -0.00061 -0.00058 -0.00119 1.90014 A28 1.88251 -0.00009 0.00019 -0.00008 0.00011 1.88262 D1 0.96820 0.00005 0.00084 0.00032 0.00116 0.96935 D2 3.13812 0.00001 0.00304 0.00251 0.00555 -3.13952 D3 -1.03640 -0.00001 0.00253 0.00094 0.00347 -1.03293 D4 -1.13264 0.00003 0.00120 0.00062 0.00182 -1.13082 D5 1.03729 -0.00001 0.00339 0.00282 0.00621 1.04350 D6 -3.13723 -0.00003 0.00289 0.00124 0.00413 -3.13310 D7 3.06511 0.00003 0.00120 0.00012 0.00132 3.06643 D8 -1.04815 -0.00002 0.00339 0.00232 0.00571 -1.04244 D9 1.06052 -0.00003 0.00289 0.00074 0.00363 1.06415 D10 -1.65552 -0.00007 0.01704 -0.00152 0.01552 -1.64000 D11 1.43881 -0.00001 0.01567 0.00048 0.01615 1.45495 D12 2.44790 -0.00012 0.01729 -0.00173 0.01556 2.46346 D13 -0.74096 -0.00006 0.01593 0.00027 0.01619 -0.72477 D14 0.39254 -0.00008 0.01572 -0.00227 0.01345 0.40599 D15 -2.79632 -0.00001 0.01436 -0.00028 0.01408 -2.78224 D16 1.91184 0.00001 0.04348 0.04106 0.08455 1.99639 D17 -1.15347 -0.00016 0.00813 0.01010 0.01823 -1.13524 D18 -2.22266 0.00015 0.04339 0.04239 0.08579 -2.13688 D19 0.99521 -0.00002 0.00804 0.01144 0.01947 1.01467 D20 -0.20263 0.00009 0.04439 0.04287 0.08727 -0.11537 D21 3.01524 -0.00008 0.00903 0.01192 0.02095 3.03618 D22 -3.11371 -0.00008 0.00221 -0.00077 0.00145 -3.11226 D23 -0.01841 -0.00001 0.00083 0.00116 0.00199 -0.01642 D24 -3.07789 -0.00014 -0.02189 -0.02097 -0.04285 -3.12074 D25 0.07417 -0.00019 -0.02587 -0.02315 -0.04900 0.02517 D26 -0.01040 0.00002 0.01249 0.00911 0.02158 0.01119 D27 -3.14152 -0.00003 0.00850 0.00694 0.01543 -3.12609 D28 -3.12432 0.00005 0.01068 0.01104 0.02172 -3.10261 D29 -1.03435 -0.00003 0.01188 0.01115 0.02303 -1.01132 D30 1.07647 -0.00000 0.01200 0.01168 0.02369 1.10016 D31 0.02792 0.00000 0.00663 0.00883 0.01545 0.04338 D32 2.11790 -0.00008 0.00783 0.00893 0.01677 2.13467 D33 -2.05447 -0.00005 0.00795 0.00947 0.01742 -2.03704 Item Value Threshold Converged? Maximum Force 0.000353 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.101859 0.010000 NO RMS Displacement 0.040262 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541653 0.000000 3 C 2.505009 1.530531 0.000000 4 O 3.279486 2.433139 1.209073 0.000000 5 O 3.121182 2.391702 1.354821 2.256879 0.000000 6 N 2.486677 1.452104 2.469607 3.536169 2.734859 7 C 3.588006 2.554255 3.623570 4.528639 3.970119 8 O 4.552505 3.637878 4.581092 5.555905 4.642215 9 C 4.047678 3.002048 4.120147 4.710873 4.859603 10 H 1.095118 2.184277 2.717679 3.113027 3.518233 11 H 1.095080 2.182733 2.791064 3.712297 2.916300 12 H 1.094099 2.169887 3.456501 4.217114 4.087115 13 H 2.161619 1.090129 2.100567 2.543940 3.248993 14 H 2.831378 2.117417 2.765553 3.946110 2.517416 15 H 5.059487 4.067046 5.161050 5.747110 5.814292 16 H 3.648001 2.951933 4.266935 4.802202 5.156350 17 H 4.297800 3.027254 3.810927 4.165829 4.677188 18 H 3.919450 3.225198 1.882162 2.297186 0.976283 6 7 8 9 10 6 N 0.000000 7 C 1.377356 0.000000 8 O 2.257710 1.222387 0.000000 9 C 2.480150 1.523295 2.407261 0.000000 10 H 3.428877 4.507275 5.551519 4.738406 0.000000 11 H 2.758584 3.992551 4.754846 4.769898 1.777645 12 H 2.743153 3.516257 4.423598 3.834514 1.780811 13 H 2.076845 2.672248 3.882754 2.516229 2.503055 14 H 1.013453 2.011823 2.407708 3.373759 3.825253 15 H 3.361003 2.123421 2.501807 1.090348 5.783244 16 H 2.795408 2.185790 3.148301 1.095895 4.235255 17 H 2.819120 2.177353 3.112139 1.096405 4.821500 18 H 3.665695 4.838531 5.489691 5.647325 4.124170 11 12 13 14 15 11 H 0.000000 12 H 1.775717 0.000000 13 H 3.073601 2.497895 0.000000 14 H 2.696056 3.175939 2.977072 0.000000 15 H 5.735298 4.736836 3.602153 4.129879 0.000000 16 H 4.500690 3.229998 2.323678 3.738291 1.780265 17 H 5.080739 4.308562 2.350440 3.744582 1.778834 18 H 3.704697 4.942805 3.954904 3.454575 6.595038 16 17 18 16 H 0.000000 17 H 1.772104 0.000000 18 H 5.975052 5.329495 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947119 1.483343 -1.275390 2 6 0 -0.490099 0.578724 -0.113715 3 6 0 -1.681885 -0.241037 0.386446 4 8 0 -2.401966 0.075568 1.304653 5 8 0 -1.879050 -1.352308 -0.363050 6 7 0 0.629288 -0.269160 -0.483407 7 6 0 1.920529 -0.258584 -0.004144 8 8 0 2.751754 -1.037955 -0.446723 9 6 0 2.255537 0.748760 1.088309 10 1 0 -1.789515 2.112263 -0.968608 11 1 0 -1.258567 0.879763 -2.134396 12 1 0 -0.119780 2.127660 -1.587509 13 1 0 -0.193794 1.200938 0.730936 14 1 0 0.465057 -0.969484 -1.197313 15 1 0 3.316834 0.645195 1.315868 16 1 0 2.056291 1.779514 0.773932 17 1 0 1.677100 0.557324 1.999827 18 1 0 -2.666330 -1.798730 0.003045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6226732 0.9246232 0.8949159 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.9157698119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398752346 A.U. after 16 cycles Convg = 0.3517D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000432082 RMS 0.000121068 Step number 26 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.39D-01 RLast= 1.79D-01 DXMaxT set to 7.61D-01 Eigenvalues --- 0.00007 0.00159 0.00232 0.00460 0.01013 Eigenvalues --- 0.02849 0.03845 0.04257 0.04533 0.05276 Eigenvalues --- 0.05497 0.05614 0.05836 0.07208 0.07513 Eigenvalues --- 0.07946 0.15697 0.15815 0.15932 0.16025 Eigenvalues --- 0.16142 0.16189 0.16629 0.16917 0.18129 Eigenvalues --- 0.18945 0.22849 0.23992 0.25595 0.27559 Eigenvalues --- 0.29554 0.32571 0.34524 0.34541 0.34596 Eigenvalues --- 0.34783 0.34936 0.35016 0.36825 0.37905 Eigenvalues --- 0.40552 0.47895 0.54990 0.60966 0.68632 Eigenvalues --- 0.77510 0.97772 1.055741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.378 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09510110 RMS(Int)= 0.02044841 Iteration 2 RMS(Cart)= 0.05132778 RMS(Int)= 0.00160670 Iteration 3 RMS(Cart)= 0.00124249 RMS(Int)= 0.00148871 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00148871 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91330 0.00004 0.00000 -0.00432 -0.00432 2.90898 R2 2.06947 0.00003 0.00000 -0.00045 -0.00045 2.06902 R3 2.06940 -0.00000 0.00000 0.00091 0.00091 2.07032 R4 2.06755 0.00004 0.00000 -0.00056 -0.00056 2.06699 R5 2.89228 -0.00029 0.00000 0.00691 0.00691 2.89919 R6 2.74408 0.00001 0.00000 -0.00396 -0.00396 2.74012 R7 2.06005 -0.00007 0.00000 -0.00069 -0.00069 2.05936 R8 2.28482 -0.00011 0.00000 0.00132 0.00132 2.28614 R9 2.56024 0.00015 0.00000 -0.00444 -0.00444 2.55580 R10 1.84491 -0.00035 0.00000 -0.00072 -0.00072 1.84419 R11 2.60283 -0.00041 0.00000 0.00304 0.00304 2.60586 R12 1.91515 0.00007 0.00000 -0.00065 -0.00065 1.91450 R13 2.30998 0.00038 0.00000 -0.00125 -0.00125 2.30872 R14 2.87861 -0.00043 0.00000 0.00161 0.00161 2.88022 R15 2.06046 0.00001 0.00000 0.00014 0.00014 2.06060 R16 2.07094 0.00009 0.00000 -0.00072 -0.00072 2.07022 R17 2.07190 -0.00003 0.00000 0.00027 0.00027 2.07218 A1 1.93257 -0.00001 0.00000 -0.00163 -0.00163 1.93094 A2 1.93048 0.00005 0.00000 0.00434 0.00434 1.93481 A3 1.91384 -0.00006 0.00000 -0.00176 -0.00176 1.91208 A4 1.89390 -0.00000 0.00000 -0.00307 -0.00306 1.89083 A5 1.90011 0.00002 0.00000 0.00204 0.00204 1.90214 A6 1.89218 0.00001 0.00000 0.00009 0.00009 1.89227 A7 1.90677 0.00013 0.00000 -0.00054 -0.00051 1.90626 A8 1.95984 -0.00004 0.00000 -0.00977 -0.00980 1.95004 A9 1.90657 -0.00007 0.00000 -0.00382 -0.00384 1.90273 A10 1.95058 -0.00005 0.00000 0.01766 0.01767 1.96825 A11 1.83812 0.00005 0.00000 -0.00326 -0.00328 1.83484 A12 1.89759 -0.00001 0.00000 -0.00023 -0.00029 1.89730 A13 2.17934 0.00004 0.00000 -0.00585 -0.00585 2.17349 A14 1.95181 0.00010 0.00000 0.00460 0.00460 1.95641 A15 2.15105 -0.00015 0.00000 0.00127 0.00127 2.15232 A16 1.85978 -0.00005 0.00000 -0.00191 -0.00191 1.85786 A17 2.25184 -0.00003 0.00000 0.00689 -0.00059 2.25125 A18 2.04644 0.00005 0.00000 -0.00031 -0.00794 2.03850 A19 1.98487 -0.00002 0.00000 -0.00473 -0.01233 1.97253 A20 2.10204 0.00004 0.00000 -0.00225 -0.00234 2.09970 A21 2.04969 -0.00003 0.00000 0.00305 0.00296 2.05265 A22 2.13145 -0.00001 0.00000 -0.00071 -0.00080 2.13065 A23 1.87646 -0.00004 0.00000 -0.00070 -0.00070 1.87576 A24 1.95656 -0.00010 0.00000 0.00309 0.00309 1.95965 A25 1.94415 0.00026 0.00000 -0.00128 -0.00128 1.94287 A26 1.90305 -0.00002 0.00000 0.00261 0.00261 1.90566 A27 1.90014 -0.00002 0.00000 -0.00372 -0.00373 1.89642 A28 1.88262 -0.00008 0.00000 -0.00012 -0.00012 1.88251 D1 0.96935 0.00004 0.00000 0.00272 0.00272 0.97207 D2 -3.13952 0.00004 0.00000 0.01822 0.01820 -3.12131 D3 -1.03293 -0.00005 0.00000 0.00897 0.00898 -1.02395 D4 -1.13082 0.00002 0.00000 0.00478 0.00479 -1.12603 D5 1.04350 0.00002 0.00000 0.02029 0.02027 1.06377 D6 -3.13310 -0.00007 0.00000 0.01104 0.01105 -3.12205 D7 3.06643 0.00002 0.00000 0.00308 0.00309 3.06952 D8 -1.04244 0.00002 0.00000 0.01858 0.01857 -1.02387 D9 1.06415 -0.00007 0.00000 0.00933 0.00935 1.07350 D10 -1.64000 -0.00009 0.00000 0.04594 0.04596 -1.59405 D11 1.45495 -0.00008 0.00000 0.04650 0.04652 1.50147 D12 2.46346 -0.00010 0.00000 0.04647 0.04646 2.50991 D13 -0.72477 -0.00009 0.00000 0.04703 0.04702 -0.67775 D14 0.40599 -0.00009 0.00000 0.03949 0.03949 0.44548 D15 -2.78224 -0.00007 0.00000 0.04005 0.04006 -2.74218 D16 1.99639 0.00003 0.00000 0.30818 0.30801 2.30440 D17 -1.13524 -0.00015 0.00000 0.06234 0.06255 -1.07270 D18 -2.13688 0.00013 0.00000 0.31345 0.31324 -1.82364 D19 1.01467 -0.00005 0.00000 0.06761 0.06777 1.08245 D20 -0.11537 0.00015 0.00000 0.31941 0.31922 0.20386 D21 3.03618 -0.00003 0.00000 0.07356 0.07376 3.10995 D22 -3.11226 -0.00004 0.00000 0.00476 0.00476 -3.10751 D23 -0.01642 -0.00002 0.00000 0.00508 0.00509 -0.01134 D24 -3.12074 -0.00016 0.00000 -0.15958 -0.15919 3.00326 D25 0.02517 -0.00017 0.00000 -0.18430 -0.18389 -0.15873 D26 0.01119 0.00002 0.00000 0.07916 0.07875 0.08994 D27 -3.12609 0.00000 0.00000 0.05444 0.05405 -3.07205 D28 -3.10261 0.00004 0.00000 0.07829 0.07829 -3.02432 D29 -1.01132 -0.00007 0.00000 0.08290 0.08291 -0.92841 D30 1.10016 -0.00006 0.00000 0.08401 0.08401 1.18417 D31 0.04338 0.00002 0.00000 0.05313 0.05312 0.09650 D32 2.13467 -0.00009 0.00000 0.05774 0.05774 2.19240 D33 -2.03704 -0.00008 0.00000 0.05885 0.05884 -1.97820 Item Value Threshold Converged? Maximum Force 0.000432 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.348901 0.010000 NO RMS Displacement 0.144290 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539366 0.000000 3 C 2.505666 1.534187 0.000000 4 O 3.257076 2.433411 1.209773 0.000000 5 O 3.151456 2.396622 1.352474 2.256158 0.000000 6 N 2.474853 1.450007 2.485635 3.559021 2.743932 7 C 3.685614 2.553433 3.519213 4.423929 3.821072 8 O 4.646699 3.632149 4.467432 5.440781 4.467478 9 C 4.203180 3.012229 3.975189 4.542271 4.670884 10 H 1.094878 2.180896 2.716918 3.078506 3.553793 11 H 1.095564 2.184212 2.792365 3.687622 2.959439 12 H 1.093801 2.166367 3.456912 4.198757 4.110733 13 H 2.156515 1.089765 2.100956 2.545510 3.243849 14 H 2.785831 2.110329 2.805613 3.993401 2.570250 15 H 5.225200 4.075965 5.007211 5.565370 5.602963 16 H 3.856527 2.966329 4.160606 4.655613 5.042306 17 H 4.418349 3.041857 3.623139 3.953168 4.421207 18 H 3.939600 3.228306 1.878561 2.294570 0.975901 6 7 8 9 10 6 N 0.000000 7 C 1.378964 0.000000 8 O 2.257062 1.221724 0.000000 9 C 2.484459 1.524146 2.406947 0.000000 10 H 3.418417 4.580448 5.623619 4.866845 0.000000 11 H 2.757821 4.089375 4.852423 4.911773 1.775881 12 H 2.719812 3.687625 4.596653 4.107806 1.781668 13 H 2.074542 2.675966 3.884958 2.530796 2.492664 14 H 1.013109 2.005111 2.396363 3.371012 3.791088 15 H 3.361922 2.123695 2.502373 1.090423 5.924559 16 H 2.772246 2.188436 3.165568 1.095514 4.420736 17 H 2.856272 2.177297 3.092944 1.096548 4.915012 18 H 3.681025 4.670319 5.288858 5.416649 4.148829 11 12 13 14 15 11 H 0.000000 12 H 1.775927 0.000000 13 H 3.072113 2.494168 0.000000 14 H 2.656593 3.104142 2.973194 0.000000 15 H 5.891700 5.031711 3.615597 4.123604 0.000000 16 H 4.709985 3.564544 2.283099 3.730434 1.781669 17 H 5.164409 4.548127 2.427388 3.753942 1.776639 18 H 3.734139 4.958881 3.948829 3.518209 6.331692 16 17 18 16 H 0.000000 17 H 1.771836 0.000000 18 H 5.823692 5.017418 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136026 1.868001 -0.607854 2 6 0 -0.519002 0.642746 0.090486 3 6 0 -1.596368 -0.435703 0.263577 4 8 0 -2.304170 -0.547745 1.238263 5 8 0 -1.708388 -1.223044 -0.830375 6 7 0 0.652788 0.157732 -0.612501 7 6 0 1.893186 -0.170965 -0.107613 8 8 0 2.728699 -0.702889 -0.822864 9 6 0 2.178347 0.178304 1.348311 10 1 0 -2.006201 2.231565 -0.051640 11 1 0 -1.457286 1.616731 -1.624670 12 1 0 -0.392557 2.668019 -0.668082 13 1 0 -0.228882 0.920135 1.103636 14 1 0 0.514846 -0.162167 -1.563830 15 1 0 3.229884 -0.039719 1.537409 16 1 0 1.984390 1.233922 1.567865 17 1 0 1.566935 -0.424840 2.030080 18 1 0 -2.430606 -1.852636 -0.644906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5022579 0.9524743 0.9296908 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9823212722 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398851835 A.U. after 16 cycles Convg = 0.7542D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001307340 RMS 0.000405942 Step number 27 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D+00 RLast= 6.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00168 0.00264 0.00460 0.00875 Eigenvalues --- 0.02953 0.03861 0.04266 0.04589 0.05491 Eigenvalues --- 0.05605 0.05797 0.06081 0.07143 0.07625 Eigenvalues --- 0.07949 0.15648 0.15819 0.15946 0.16108 Eigenvalues --- 0.16151 0.16203 0.16875 0.17198 0.18128 Eigenvalues --- 0.19093 0.23477 0.24686 0.25587 0.27607 Eigenvalues --- 0.29523 0.32935 0.34515 0.34571 0.34621 Eigenvalues --- 0.34794 0.34983 0.35243 0.37410 0.38047 Eigenvalues --- 0.47825 0.50366 0.58653 0.68076 0.71838 Eigenvalues --- 0.92972 0.99114 2.068751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.016 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 Eigenvalues --- 0.00003 0.00168 0.00264 0.00460 0.00875 Eigenvalues --- 0.02953 0.03861 0.04266 0.04589 0.05491 Eigenvalues --- 0.05605 0.05797 0.06081 0.07143 0.07625 Eigenvalues --- 0.07949 0.15648 0.15819 0.15946 0.16108 Eigenvalues --- 0.16151 0.16203 0.16875 0.17198 0.18128 Eigenvalues --- 0.19093 0.23477 0.24686 0.25587 0.27607 Eigenvalues --- 0.29523 0.32935 0.34515 0.34571 0.34621 Eigenvalues --- 0.34794 0.34983 0.35243 0.37410 0.38047 Eigenvalues --- 0.47825 0.50366 0.58653 0.68076 0.71838 Eigenvalues --- 0.92972 0.99114 2.068751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.474D+00 exceeds max=1.000D+00 adjusted using Lamda=-4.733D-05. Angle between NR and scaled steps= 0.64 degrees. Angle between quadratic step and forces= 87.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10810403 RMS(Int)= 0.05519665 Iteration 2 RMS(Cart)= 0.10217380 RMS(Int)= 0.01020065 Iteration 3 RMS(Cart)= 0.02476836 RMS(Int)= 0.00386239 Iteration 4 RMS(Cart)= 0.00032840 RMS(Int)= 0.00385938 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.00385938 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00385938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90898 0.00029 0.00000 -0.00795 -0.00795 2.90103 R2 2.06902 -0.00011 0.00000 -0.00078 -0.00078 2.06824 R3 2.07032 -0.00007 0.00000 0.00124 0.00124 2.07156 R4 2.06699 0.00007 0.00000 -0.00080 -0.00080 2.06618 R5 2.89919 -0.00088 0.00000 0.01051 0.01051 2.90971 R6 2.74012 0.00086 0.00000 -0.00370 -0.00370 2.73642 R7 2.05936 0.00059 0.00000 -0.00020 -0.00020 2.05916 R8 2.28614 -0.00026 0.00000 0.00183 0.00183 2.28797 R9 2.55580 0.00114 0.00000 -0.00693 -0.00693 2.54888 R10 1.84419 0.00013 0.00000 -0.00158 -0.00158 1.84261 R11 2.60586 -0.00052 0.00000 0.00624 0.00624 2.61211 R12 1.91450 0.00077 0.00000 -0.00042 -0.00042 1.91407 R13 2.30872 0.00101 0.00000 -0.00208 -0.00208 2.30664 R14 2.88022 -0.00120 0.00000 0.00118 0.00118 2.88140 R15 2.06060 -0.00001 0.00000 0.00027 0.00027 2.06087 R16 2.07022 0.00010 0.00000 -0.00106 -0.00106 2.06916 R17 2.07218 0.00004 0.00000 0.00025 0.00025 2.07243 A1 1.93094 -0.00018 0.00000 -0.00286 -0.00286 1.92808 A2 1.93481 -0.00030 0.00000 0.00669 0.00670 1.94151 A3 1.91208 0.00014 0.00000 -0.00225 -0.00225 1.90983 A4 1.89083 0.00023 0.00000 -0.00454 -0.00454 1.88630 A5 1.90214 0.00005 0.00000 0.00270 0.00269 1.90484 A6 1.89227 0.00006 0.00000 0.00028 0.00028 1.89255 A7 1.90626 -0.00008 0.00000 0.00253 0.00260 1.90887 A8 1.95004 -0.00025 0.00000 -0.01593 -0.01601 1.93403 A9 1.90273 0.00000 0.00000 -0.00513 -0.00518 1.89754 A10 1.96825 0.00012 0.00000 0.02326 0.02329 1.99153 A11 1.83484 0.00017 0.00000 -0.00517 -0.00521 1.82964 A12 1.89730 0.00006 0.00000 0.00035 0.00024 1.89753 A13 2.17349 0.00035 0.00000 -0.00742 -0.00742 2.16606 A14 1.95641 -0.00014 0.00000 0.00599 0.00598 1.96239 A15 2.15232 -0.00021 0.00000 0.00168 0.00168 2.15400 A16 1.85786 0.00032 0.00000 -0.00298 -0.00298 1.85489 A17 2.25125 -0.00131 0.00000 -0.01477 -0.03245 2.21880 A18 2.03850 0.00085 0.00000 -0.02328 -0.04329 1.99521 A19 1.97253 0.00041 0.00000 -0.03065 -0.05089 1.92165 A20 2.09970 0.00077 0.00000 -0.00324 -0.00349 2.09621 A21 2.05265 -0.00114 0.00000 0.00291 0.00266 2.05531 A22 2.13065 0.00037 0.00000 -0.00043 -0.00068 2.12997 A23 1.87576 0.00003 0.00000 0.00068 0.00067 1.87643 A24 1.95965 -0.00031 0.00000 0.00297 0.00297 1.96262 A25 1.94287 0.00001 0.00000 -0.00234 -0.00234 1.94053 A26 1.90566 0.00004 0.00000 0.00455 0.00454 1.91020 A27 1.89642 0.00020 0.00000 -0.00504 -0.00505 1.89137 A28 1.88251 0.00005 0.00000 -0.00094 -0.00094 1.88157 D1 0.97207 0.00001 0.00000 0.00356 0.00356 0.97564 D2 -3.12131 -0.00006 0.00000 0.02410 0.02406 -3.09726 D3 -1.02395 -0.00015 0.00000 0.01111 0.01113 -1.01282 D4 -1.12603 0.00003 0.00000 0.00675 0.00676 -1.11927 D5 1.06377 -0.00004 0.00000 0.02729 0.02725 1.09102 D6 -3.12205 -0.00013 0.00000 0.01430 0.01433 -3.10772 D7 3.06952 0.00005 0.00000 0.00366 0.00367 3.07319 D8 -1.02387 -0.00002 0.00000 0.02420 0.02416 -0.99971 D9 1.07350 -0.00011 0.00000 0.01121 0.01124 1.08473 D10 -1.59405 -0.00027 0.00000 0.04320 0.04325 -1.55079 D11 1.50147 -0.00021 0.00000 0.04929 0.04933 1.55081 D12 2.50991 0.00003 0.00000 0.04533 0.04528 2.55519 D13 -0.67775 0.00008 0.00000 0.05142 0.05136 -0.62639 D14 0.44548 -0.00021 0.00000 0.03572 0.03573 0.48121 D15 -2.74218 -0.00016 0.00000 0.04181 0.04181 -2.70037 D16 2.30440 0.00024 0.00000 0.47905 0.47735 2.78175 D17 -1.07270 0.00005 0.00000 0.09326 0.09504 -0.97766 D18 -1.82364 0.00004 0.00000 0.48774 0.48594 -1.33770 D19 1.08245 -0.00016 0.00000 0.10195 0.10363 1.18608 D20 0.20386 0.00036 0.00000 0.49517 0.49345 0.69731 D21 3.10995 0.00016 0.00000 0.10938 0.11114 -3.06210 D22 -3.10751 -0.00007 0.00000 0.00050 0.00048 -3.10703 D23 -0.01134 -0.00000 0.00000 0.00622 0.00623 -0.00510 D24 3.00326 -0.00010 0.00000 -0.25128 -0.24903 2.75423 D25 -0.15873 0.00011 0.00000 -0.29235 -0.29005 -0.44878 D26 0.08994 0.00003 0.00000 0.12194 0.11964 0.20957 D27 -3.07205 0.00024 0.00000 0.08087 0.07861 -2.99344 D28 -3.02432 -0.00008 0.00000 0.12201 0.12202 -2.90230 D29 -0.92841 -0.00020 0.00000 0.12987 0.12989 -0.79853 D30 1.18417 -0.00034 0.00000 0.12908 0.12908 1.31325 D31 0.09650 0.00014 0.00000 0.08013 0.08011 0.17661 D32 2.19240 0.00002 0.00000 0.08799 0.08798 2.28039 D33 -1.97820 -0.00012 0.00000 0.08719 0.08718 -1.89102 Item Value Threshold Converged? Maximum Force 0.001307 0.002500 YES RMS Force 0.000406 0.001667 YES Maximum Displacement 0.519470 0.010000 NO RMS Displacement 0.226944 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535161 0.000000 3 C 2.509086 1.539750 0.000000 4 O 3.238107 2.434624 1.210742 0.000000 5 O 3.186240 2.403207 1.348809 2.254738 0.000000 6 N 2.456263 1.448049 2.507787 3.585525 2.762695 7 C 3.772362 2.534525 3.309047 4.233177 3.496253 8 O 4.703569 3.596404 4.228558 5.220041 4.073819 9 C 4.389104 3.024332 3.708041 4.265261 4.279567 10 H 1.094464 2.174810 2.718359 3.048148 3.592709 11 H 1.096221 2.185810 2.797671 3.666951 3.011351 12 H 1.093377 2.160705 3.459405 4.182994 4.138004 13 H 2.148930 1.089660 2.101688 2.545630 3.237862 14 H 2.690975 2.081037 2.841432 4.032867 2.638492 15 H 5.420730 4.084478 4.723133 5.266887 5.161934 16 H 4.139538 2.991992 3.953108 4.411997 4.767551 17 H 4.550032 3.062376 3.301818 3.618880 3.943624 18 H 3.965219 3.232212 1.872775 2.290085 0.975066 6 7 8 9 10 6 N 0.000000 7 C 1.382268 0.000000 8 O 2.256793 1.220623 0.000000 9 C 2.489771 1.524771 2.406135 0.000000 10 H 3.401940 4.641918 5.655966 5.029400 0.000000 11 H 2.754302 4.135032 4.858908 5.036683 1.773164 12 H 2.685222 3.897506 4.789719 4.471031 1.782696 13 H 2.072935 2.732013 3.932950 2.641164 2.477534 14 H 1.012885 1.974589 2.354317 3.349696 3.710716 15 H 3.359063 2.124844 2.507131 1.090566 6.101290 16 H 2.735687 2.190650 3.188954 1.094951 4.688125 17 H 2.912615 2.176274 3.062691 1.096681 5.021730 18 H 3.704606 4.316209 4.850568 4.954399 4.178725 11 12 13 14 15 11 H 0.000000 12 H 1.776294 0.000000 13 H 3.069926 2.487962 0.000000 14 H 2.569212 2.977334 2.953268 0.000000 15 H 6.023054 5.424456 3.721576 4.094368 0.000000 16 H 4.955231 4.035621 2.323319 3.704671 1.784197 17 H 5.207378 4.852630 2.619729 3.752768 1.773638 18 H 3.773695 4.979295 3.940334 3.597037 5.799424 16 17 18 16 H 0.000000 17 H 1.770883 0.000000 18 H 5.484658 4.444800 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428033 1.911456 0.111827 2 6 0 -0.589067 0.648726 0.353427 3 6 0 -1.436128 -0.596358 0.032361 4 8 0 -2.142529 -1.162639 0.836240 5 8 0 -1.343827 -0.961815 -1.262709 6 7 0 0.662329 0.715857 -0.372070 7 6 0 1.815642 -0.001166 -0.114367 8 8 0 2.642946 -0.167678 -0.996275 9 6 0 2.042895 -0.492425 1.311097 10 1 0 -2.351776 1.875161 0.697690 11 1 0 -1.699546 2.011581 -0.945507 12 1 0 -0.851540 2.792793 0.405719 13 1 0 -0.372148 0.571428 1.418476 14 1 0 0.559157 0.862742 -1.368923 15 1 0 3.083578 -0.809546 1.386907 16 1 0 1.842875 0.283261 2.057570 17 1 0 1.402024 -1.352191 1.540873 18 1 0 -1.933498 -1.730581 -1.372433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3601742 1.0423818 0.9829024 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.6176213925 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398478134 A.U. after 16 cycles Convg = 0.6876D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005708615 RMS 0.001363763 Step number 28 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.57D+00 RLast= 9.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00121 0.00203 0.00265 0.00476 0.00838 Eigenvalues --- 0.02955 0.03862 0.04242 0.04586 0.05479 Eigenvalues --- 0.05600 0.05787 0.06044 0.07080 0.07595 Eigenvalues --- 0.07965 0.14833 0.15793 0.15871 0.16081 Eigenvalues --- 0.16154 0.16212 0.16813 0.17210 0.18084 Eigenvalues --- 0.19299 0.23542 0.24678 0.25540 0.27598 Eigenvalues --- 0.29502 0.32986 0.34515 0.34571 0.34624 Eigenvalues --- 0.34792 0.34984 0.35244 0.37415 0.38055 Eigenvalues --- 0.47795 0.50369 0.58635 0.68301 0.72676 Eigenvalues --- 0.93228 0.99124 2.074541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.042 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Eigenvalues --- 0.00121 0.00203 0.00265 0.00476 0.00838 Eigenvalues --- 0.02955 0.03862 0.04242 0.04586 0.05479 Eigenvalues --- 0.05600 0.05787 0.06044 0.07080 0.07595 Eigenvalues --- 0.07965 0.14833 0.15793 0.15871 0.16081 Eigenvalues --- 0.16154 0.16212 0.16813 0.17210 0.18084 Eigenvalues --- 0.19299 0.23542 0.24678 0.25540 0.27598 Eigenvalues --- 0.29502 0.32986 0.34515 0.34571 0.34624 Eigenvalues --- 0.34792 0.34984 0.35244 0.37415 0.38055 Eigenvalues --- 0.47795 0.50369 0.58635 0.68301 0.72676 Eigenvalues --- 0.93228 0.99124 2.074541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=8.824D-01 exceeds max=5.000D-01 adjusted using Lamda=-1.134D-03. Angle between NR and scaled steps= 7.39 degrees. Angle between quadratic step and forces= 81.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09428745 RMS(Int)= 0.00834214 Iteration 2 RMS(Cart)= 0.02107910 RMS(Int)= 0.00128646 Iteration 3 RMS(Cart)= 0.00024699 RMS(Int)= 0.00128087 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00128087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90103 0.00086 0.00000 0.00439 0.00439 2.90542 R2 2.06824 -0.00022 0.00000 0.00066 0.00066 2.06890 R3 2.07156 -0.00017 0.00000 -0.00062 -0.00062 2.07094 R4 2.06618 0.00025 0.00000 0.00064 0.00064 2.06683 R5 2.90971 -0.00244 0.00000 -0.00654 -0.00654 2.90317 R6 2.73642 0.00390 0.00000 0.00342 0.00342 2.73983 R7 2.05916 0.00202 0.00000 -0.00018 -0.00018 2.05898 R8 2.28797 -0.00078 0.00000 -0.00126 -0.00126 2.28671 R9 2.54888 0.00322 0.00000 0.00428 0.00428 2.55316 R10 1.84261 0.00113 0.00000 0.00063 0.00063 1.84324 R11 2.61211 0.00255 0.00000 -0.00142 -0.00142 2.61069 R12 1.91407 0.00299 0.00000 0.00096 0.00096 1.91503 R13 2.30664 0.00139 0.00000 0.00096 0.00096 2.30760 R14 2.88140 -0.00232 0.00000 -0.00074 -0.00074 2.88066 R15 2.06087 0.00004 0.00000 -0.00011 -0.00011 2.06076 R16 2.06916 0.00021 0.00000 0.00070 0.00070 2.06986 R17 2.07243 0.00029 0.00000 0.00011 0.00011 2.07253 A1 1.92808 -0.00011 0.00000 0.00252 0.00252 1.93060 A2 1.94151 -0.00098 0.00000 -0.00320 -0.00319 1.93831 A3 1.90983 0.00053 0.00000 0.00058 0.00058 1.91041 A4 1.88630 0.00056 0.00000 0.00222 0.00222 1.88852 A5 1.90484 -0.00017 0.00000 -0.00237 -0.00238 1.90246 A6 1.89255 0.00019 0.00000 0.00020 0.00020 1.89275 A7 1.90887 -0.00025 0.00000 0.00026 0.00029 1.90915 A8 1.93403 -0.00034 0.00000 0.00873 0.00872 1.94275 A9 1.89754 -0.00004 0.00000 0.00206 0.00204 1.89959 A10 1.99153 -0.00001 0.00000 -0.01321 -0.01321 1.97832 A11 1.82964 0.00037 0.00000 0.00298 0.00296 1.83260 A12 1.89753 0.00032 0.00000 -0.00063 -0.00066 1.89687 A13 2.16606 0.00092 0.00000 0.00467 0.00467 2.17074 A14 1.96239 -0.00080 0.00000 -0.00344 -0.00344 1.95895 A15 2.15400 -0.00012 0.00000 -0.00128 -0.00128 2.15272 A16 1.85489 0.00109 0.00000 0.00122 0.00122 1.85611 A17 2.21880 -0.00571 0.00000 0.02566 0.01940 2.23820 A18 1.99521 0.00314 0.00000 0.03734 0.03075 2.02595 A19 1.92165 0.00240 0.00000 0.04198 0.03539 1.95703 A20 2.09621 0.00243 0.00000 0.00190 0.00180 2.09801 A21 2.05531 -0.00376 0.00000 -0.00098 -0.00108 2.05423 A22 2.12997 0.00138 0.00000 0.00049 0.00039 2.13036 A23 1.87643 0.00037 0.00000 -0.00005 -0.00005 1.87638 A24 1.96262 -0.00089 0.00000 -0.00081 -0.00081 1.96181 A25 1.94053 -0.00032 0.00000 0.00136 0.00136 1.94189 A26 1.91020 0.00027 0.00000 -0.00204 -0.00204 1.90816 A27 1.89137 0.00040 0.00000 0.00182 0.00182 1.89319 A28 1.88157 0.00022 0.00000 -0.00024 -0.00024 1.88133 D1 0.97564 0.00016 0.00000 0.00659 0.00659 0.98222 D2 -3.09726 -0.00029 0.00000 -0.00397 -0.00397 -3.10123 D3 -1.01282 -0.00013 0.00000 0.00182 0.00183 -1.01099 D4 -1.11927 0.00016 0.00000 0.00422 0.00422 -1.11505 D5 1.09102 -0.00028 0.00000 -0.00634 -0.00635 1.08468 D6 -3.10772 -0.00012 0.00000 -0.00055 -0.00054 -3.10827 D7 3.07319 0.00021 0.00000 0.00560 0.00560 3.07878 D8 -0.99971 -0.00023 0.00000 -0.00496 -0.00497 -1.00467 D9 1.08473 -0.00007 0.00000 0.00083 0.00084 1.08557 D10 -1.55079 -0.00036 0.00000 -0.03210 -0.03209 -1.58289 D11 1.55081 -0.00025 0.00000 -0.03343 -0.03342 1.51738 D12 2.55519 0.00029 0.00000 -0.03409 -0.03410 2.52109 D13 -0.62639 0.00040 0.00000 -0.03542 -0.03543 -0.66182 D14 0.48121 -0.00034 0.00000 -0.02803 -0.02802 0.45319 D15 -2.70037 -0.00022 0.00000 -0.02936 -0.02936 -2.72972 D16 2.78175 -0.00025 0.00000 -0.24047 -0.24080 2.54095 D17 -0.97766 0.00068 0.00000 -0.02689 -0.02653 -1.00419 D18 -1.33770 -0.00087 0.00000 -0.24321 -0.24357 -1.58127 D19 1.18608 0.00007 0.00000 -0.02963 -0.02930 1.15677 D20 0.69731 -0.00020 0.00000 -0.24787 -0.24821 0.44910 D21 -3.06210 0.00074 0.00000 -0.03429 -0.03394 -3.09604 D22 -3.10703 -0.00016 0.00000 -0.00193 -0.00193 -3.10896 D23 -0.00510 -0.00001 0.00000 -0.00309 -0.00309 -0.00819 D24 2.75423 0.00063 0.00000 0.13091 0.13141 2.88565 D25 -0.44878 0.00148 0.00000 0.15620 0.15672 -0.29205 D26 0.20957 -0.00064 0.00000 -0.07439 -0.07491 0.13466 D27 -2.99344 0.00022 0.00000 -0.04910 -0.04960 -3.04304 D28 -2.90230 -0.00044 0.00000 -0.04756 -0.04756 -2.94986 D29 -0.79853 -0.00040 0.00000 -0.05062 -0.05062 -0.84914 D30 1.31325 -0.00097 0.00000 -0.05052 -0.05052 1.26273 D31 0.17661 0.00047 0.00000 -0.02170 -0.02170 0.15491 D32 2.28039 0.00051 0.00000 -0.02476 -0.02476 2.25563 D33 -1.89102 -0.00006 0.00000 -0.02465 -0.02466 -1.91568 Item Value Threshold Converged? Maximum Force 0.005709 0.002500 NO RMS Force 0.001364 0.001667 YES Maximum Displacement 0.274324 0.010000 NO RMS Displacement 0.113157 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537482 0.000000 3 C 2.508411 1.536290 0.000000 4 O 3.253915 2.433857 1.210077 0.000000 5 O 3.164965 2.399329 1.351076 2.255410 0.000000 6 N 2.467031 1.449857 2.495574 3.569290 2.754227 7 C 3.740902 2.547587 3.418975 4.322849 3.678616 8 O 4.691658 3.620332 4.357474 5.328739 4.298885 9 C 4.305364 3.016566 3.838348 4.385547 4.489824 10 H 1.094815 2.178944 2.724034 3.077138 3.575213 11 H 1.095893 2.185318 2.793001 3.679936 2.976915 12 H 1.093717 2.163425 3.458803 4.197827 4.119003 13 H 2.152401 1.089563 2.100907 2.544123 3.242063 14 H 2.739201 2.102580 2.838344 4.027212 2.622325 15 H 5.329708 4.078671 4.867688 5.402829 5.407562 16 H 3.993738 2.961579 4.036701 4.497706 4.904144 17 H 4.507250 3.063671 3.465953 3.773950 4.197885 18 H 3.950552 3.229513 1.875803 2.291939 0.975401 6 7 8 9 10 6 N 0.000000 7 C 1.381517 0.000000 8 O 2.257722 1.221130 0.000000 9 C 2.487995 1.524382 2.406467 0.000000 10 H 3.412089 4.620318 5.654694 4.951186 0.000000 11 H 2.760834 4.134064 4.885947 4.991916 1.774612 12 H 2.700470 3.800780 4.703042 4.302202 1.781751 13 H 2.073954 2.696009 3.902235 2.569925 2.483097 14 H 1.013392 1.997583 2.384271 3.366687 3.756360 15 H 3.361325 2.124422 2.505803 1.090508 6.013437 16 H 2.749928 2.190019 3.182844 1.095321 4.538546 17 H 2.891040 2.176949 3.072013 1.096737 4.988873 18 H 3.692312 4.508721 5.094178 5.195513 4.168768 11 12 13 14 15 11 H 0.000000 12 H 1.776432 0.000000 13 H 3.070786 2.492745 0.000000 14 H 2.617839 3.029371 2.967833 0.000000 15 H 5.976227 5.233964 3.650717 4.116097 0.000000 16 H 4.838946 3.805872 2.263137 3.716783 1.783165 17 H 5.211042 4.729185 2.531191 3.765815 1.774800 18 H 3.747257 4.965927 3.945105 3.575584 6.088048 16 17 18 16 H 0.000000 17 H 1.771074 0.000000 18 H 5.648585 4.740614 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284879 1.950400 -0.037176 2 6 0 -0.550620 0.637600 0.281057 3 6 0 -1.517914 -0.543048 0.106132 4 8 0 -2.210628 -0.995351 0.989227 5 8 0 -1.549185 -0.994191 -1.167013 6 7 0 0.661702 0.508340 -0.503578 7 6 0 1.859914 -0.073152 -0.136504 8 8 0 2.696334 -0.344228 -0.983898 9 6 0 2.106280 -0.311252 1.348875 10 1 0 -2.175858 2.055618 0.590285 11 1 0 -1.599512 1.981209 -1.086479 12 1 0 -0.616527 2.795965 0.148683 13 1 0 -0.284921 0.630313 1.337702 14 1 0 0.546984 0.543710 -1.509835 15 1 0 3.155266 -0.584563 1.467769 16 1 0 1.891705 0.575471 1.955017 17 1 0 1.487762 -1.133881 1.727755 18 1 0 -2.205663 -1.715341 -1.186681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186571 0.9917990 0.9567892 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.4609803508 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398886510 A.U. after 14 cycles Convg = 0.4038D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002485537 RMS 0.000684650 Step number 29 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.14D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00128 0.00233 0.00273 0.00486 0.00895 Eigenvalues --- 0.03007 0.03851 0.04231 0.04600 0.05477 Eigenvalues --- 0.05588 0.05791 0.06054 0.07115 0.07601 Eigenvalues --- 0.07959 0.15398 0.15777 0.15866 0.15909 Eigenvalues --- 0.16110 0.16195 0.16711 0.17114 0.17904 Eigenvalues --- 0.19239 0.22659 0.24633 0.25572 0.27629 Eigenvalues --- 0.29520 0.32750 0.34516 0.34572 0.34606 Eigenvalues --- 0.34793 0.34973 0.35257 0.37448 0.37957 Eigenvalues --- 0.47927 0.49663 0.58108 0.65829 0.68994 Eigenvalues --- 0.90520 0.98819 1.510571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.225 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01184883 RMS(Int)= 0.00003776 Iteration 2 RMS(Cart)= 0.00008358 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90542 0.00029 0.00000 -0.00045 -0.00045 2.90497 R2 2.06890 -0.00029 0.00000 -0.00023 -0.00023 2.06867 R3 2.07094 -0.00014 0.00000 -0.00019 -0.00019 2.07075 R4 2.06683 0.00007 0.00000 0.00005 0.00005 2.06688 R5 2.90317 -0.00124 0.00000 -0.00146 -0.00146 2.90171 R6 2.73983 0.00123 0.00000 0.00108 0.00108 2.74091 R7 2.05898 0.00124 0.00000 0.00094 0.00094 2.05992 R8 2.28671 -0.00012 0.00000 0.00004 0.00004 2.28676 R9 2.55316 0.00187 0.00000 0.00022 0.00022 2.55338 R10 1.84324 0.00067 0.00000 -0.00023 -0.00023 1.84301 R11 2.61069 -0.00051 0.00000 0.00021 0.00021 2.61090 R12 1.91503 0.00112 0.00000 0.00023 0.00023 1.91526 R13 2.30760 0.00132 0.00000 0.00025 0.00025 2.30785 R14 2.88066 -0.00173 0.00000 -0.00149 -0.00149 2.87918 R15 2.06076 0.00001 0.00000 0.00020 0.00020 2.06096 R16 2.06986 0.00007 0.00000 0.00009 0.00009 2.06995 R17 2.07253 0.00011 0.00000 -0.00016 -0.00016 2.07238 A1 1.93060 -0.00036 0.00000 -0.00075 -0.00075 1.92985 A2 1.93831 -0.00061 0.00000 -0.00085 -0.00085 1.93747 A3 1.91041 0.00033 0.00000 0.00056 0.00056 1.91097 A4 1.88852 0.00045 0.00000 0.00089 0.00089 1.88941 A5 1.90246 0.00008 0.00000 -0.00024 -0.00024 1.90222 A6 1.89275 0.00012 0.00000 0.00041 0.00041 1.89316 A7 1.90915 -0.00022 0.00000 0.00074 0.00073 1.90989 A8 1.94275 -0.00052 0.00000 -0.00079 -0.00079 1.94196 A9 1.89959 0.00015 0.00000 0.00103 0.00103 1.90062 A10 1.97832 0.00029 0.00000 -0.00288 -0.00288 1.97545 A11 1.83260 0.00021 0.00000 0.00089 0.00089 1.83349 A12 1.89687 0.00015 0.00000 0.00127 0.00127 1.89814 A13 2.17074 0.00051 0.00000 0.00032 0.00032 2.17106 A14 1.95895 -0.00037 0.00000 -0.00022 -0.00022 1.95873 A15 2.15272 -0.00014 0.00000 -0.00010 -0.00010 2.15262 A16 1.85611 0.00065 0.00000 0.00055 0.00055 1.85665 A17 2.23820 -0.00249 0.00000 -0.00315 -0.00316 2.23505 A18 2.02595 0.00157 0.00000 0.00299 0.00298 2.02893 A19 1.95703 0.00078 0.00000 0.00221 0.00220 1.95924 A20 2.09801 0.00147 0.00000 0.00112 0.00112 2.09913 A21 2.05423 -0.00220 0.00000 -0.00139 -0.00139 2.05284 A22 2.13036 0.00074 0.00000 0.00031 0.00031 2.13067 A23 1.87638 0.00007 0.00000 0.00052 0.00052 1.87690 A24 1.96181 -0.00032 0.00000 -0.00009 -0.00009 1.96172 A25 1.94189 -0.00034 0.00000 0.00013 0.00013 1.94202 A26 1.90816 0.00007 0.00000 -0.00051 -0.00051 1.90766 A27 1.89319 0.00038 0.00000 0.00018 0.00018 1.89337 A28 1.88133 0.00018 0.00000 -0.00024 -0.00024 1.88109 D1 0.98222 -0.00001 0.00000 -0.00050 -0.00050 0.98172 D2 -3.10123 -0.00017 0.00000 -0.00424 -0.00424 -3.10548 D3 -1.01099 -0.00021 0.00000 -0.00250 -0.00250 -1.01349 D4 -1.11505 0.00007 0.00000 -0.00057 -0.00057 -1.11562 D5 1.08468 -0.00009 0.00000 -0.00431 -0.00431 1.08036 D6 -3.10827 -0.00014 0.00000 -0.00257 -0.00257 -3.11084 D7 3.07878 0.00008 0.00000 -0.00091 -0.00091 3.07788 D8 -1.00467 -0.00008 0.00000 -0.00465 -0.00465 -1.00933 D9 1.08557 -0.00013 0.00000 -0.00291 -0.00291 1.08266 D10 -1.58289 -0.00041 0.00000 -0.00630 -0.00630 -1.58918 D11 1.51738 -0.00037 0.00000 -0.00639 -0.00639 1.51100 D12 2.52109 0.00023 0.00000 -0.00373 -0.00373 2.51737 D13 -0.66182 0.00027 0.00000 -0.00382 -0.00382 -0.66564 D14 0.45319 -0.00024 0.00000 -0.00428 -0.00428 0.44891 D15 -2.72972 -0.00020 0.00000 -0.00437 -0.00437 -2.73409 D16 2.54095 0.00033 0.00000 -0.02018 -0.02019 2.52077 D17 -1.00419 0.00021 0.00000 -0.01314 -0.01314 -1.01732 D18 -1.58127 -0.00015 0.00000 -0.02201 -0.02201 -1.60328 D19 1.15677 -0.00027 0.00000 -0.01496 -0.01496 1.14182 D20 0.44910 0.00037 0.00000 -0.02179 -0.02179 0.42731 D21 -3.09604 0.00026 0.00000 -0.01474 -0.01474 -3.11078 D22 -3.10896 -0.00007 0.00000 -0.00232 -0.00232 -3.11128 D23 -0.00819 -0.00002 0.00000 -0.00240 -0.00240 -0.01059 D24 2.88565 0.00015 0.00000 0.00928 0.00928 2.89493 D25 -0.29205 0.00053 0.00000 0.01064 0.01064 -0.28142 D26 0.13466 0.00008 0.00000 0.00225 0.00225 0.13692 D27 -3.04304 0.00046 0.00000 0.00361 0.00361 -3.03943 D28 -2.94986 -0.00023 0.00000 -0.00761 -0.00761 -2.95746 D29 -0.84914 -0.00030 0.00000 -0.00795 -0.00795 -0.85709 D30 1.26273 -0.00054 0.00000 -0.00822 -0.00822 1.25451 D31 0.15491 0.00017 0.00000 -0.00621 -0.00621 0.14870 D32 2.25563 0.00011 0.00000 -0.00655 -0.00655 2.24908 D33 -1.91568 -0.00014 0.00000 -0.00682 -0.00682 -1.92250 Item Value Threshold Converged? Maximum Force 0.002486 0.002500 YES RMS Force 0.000685 0.001667 YES Maximum Displacement 0.033136 0.010000 NO RMS Displacement 0.011846 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537246 0.000000 3 C 2.508239 1.535517 0.000000 4 O 3.256841 2.433373 1.210100 0.000000 5 O 3.161109 2.398582 1.351190 2.255471 0.000000 6 N 2.466630 1.450429 2.493031 3.566501 2.751546 7 C 3.734830 2.546251 3.424089 4.325391 3.690906 8 O 4.689286 3.621208 4.364251 5.332183 4.314783 9 C 4.290029 3.009563 3.843493 4.388747 4.504072 10 H 1.094692 2.178101 2.723250 3.080809 3.569964 11 H 1.095791 2.184423 2.792619 3.683351 2.971200 12 H 1.093746 2.163648 3.458667 4.199956 4.116241 13 H 2.153320 1.090061 2.101272 2.543974 3.243113 14 H 2.746391 2.105060 2.831492 4.020204 2.611054 15 H 5.315527 4.072664 4.872794 5.404930 5.423607 16 H 3.974236 2.955652 4.042569 4.504611 4.914736 17 H 4.490138 3.052374 3.469867 3.774416 4.214844 18 H 3.948689 3.228906 1.876182 2.292464 0.975278 6 7 8 9 10 6 N 0.000000 7 C 1.381628 0.000000 8 O 2.258656 1.221264 0.000000 9 C 2.486364 1.523595 2.406074 0.000000 10 H 3.411564 4.614885 5.652525 4.936305 0.000000 11 H 2.757474 4.128614 4.884892 4.978988 1.775003 12 H 2.702297 3.790871 4.696790 4.279653 1.781521 13 H 2.075738 2.691015 3.898220 2.556845 2.484215 14 H 1.013513 1.999204 2.387863 3.366240 3.761330 15 H 3.361099 2.124203 2.505579 1.090615 5.999003 16 H 2.750478 2.189294 3.180786 1.095368 4.520231 17 H 2.885871 2.176287 3.073882 1.096654 4.971121 18 H 3.688632 4.520333 5.109203 5.211297 4.165863 11 12 13 14 15 11 H 0.000000 12 H 1.776635 0.000000 13 H 3.071108 2.493057 0.000000 14 H 2.621987 3.042263 2.970865 0.000000 15 H 5.964690 5.212336 3.638143 4.117563 0.000000 16 H 4.820557 3.777085 2.255971 3.717861 1.782970 17 H 5.198487 4.705136 2.509145 3.761673 1.774934 18 H 3.744365 4.964602 3.946055 3.562638 6.105615 16 17 18 16 H 0.000000 17 H 1.770890 0.000000 18 H 5.661547 4.760111 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270910 1.951526 -0.072003 2 6 0 -0.546702 0.639103 0.268868 3 6 0 -1.522583 -0.536800 0.118139 4 8 0 -2.212206 -0.971677 1.012367 5 8 0 -1.565749 -1.006086 -1.148202 6 7 0 0.660435 0.484099 -0.520143 7 6 0 1.861467 -0.081431 -0.137267 8 8 0 2.699105 -0.374564 -0.976267 9 6 0 2.107445 -0.275159 1.353809 10 1 0 -2.159648 2.074567 0.555177 11 1 0 -1.586683 1.964917 -1.121225 12 1 0 -0.596062 2.795393 0.097549 13 1 0 -0.276356 0.649021 1.324826 14 1 0 0.541684 0.488269 -1.526667 15 1 0 3.155656 -0.548021 1.481253 16 1 0 1.896065 0.630329 1.932808 17 1 0 1.486184 -1.083558 1.757760 18 1 0 -2.225384 -1.724435 -1.152943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238259 0.9896036 0.9563250 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.4720097071 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398916149 A.U. after 12 cycles Convg = 0.4082D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001836854 RMS 0.000530920 Step number 30 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 5.29D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00087 0.00199 0.00284 0.00509 0.00879 Eigenvalues --- 0.02996 0.03904 0.04189 0.04549 0.05459 Eigenvalues --- 0.05505 0.05682 0.06091 0.07141 0.07603 Eigenvalues --- 0.07884 0.15419 0.15631 0.15845 0.15892 Eigenvalues --- 0.16133 0.16261 0.16960 0.17301 0.18567 Eigenvalues --- 0.19672 0.20952 0.24917 0.25631 0.28328 Eigenvalues --- 0.29681 0.31484 0.34342 0.34546 0.34631 Eigenvalues --- 0.34783 0.34965 0.35306 0.35600 0.37979 Eigenvalues --- 0.41670 0.48420 0.53254 0.60964 0.68162 Eigenvalues --- 0.79762 0.97739 1.042861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.358 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.48603 -1.48603 Cosine: 0.999 > 0.500 Length: 1.006 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01807067 RMS(Int)= 0.00019775 Iteration 2 RMS(Cart)= 0.00024503 RMS(Int)= 0.00002354 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90497 0.00053 -0.00066 0.00085 0.00019 2.90516 R2 2.06867 -0.00016 -0.00035 -0.00006 -0.00041 2.06826 R3 2.07075 -0.00012 -0.00029 -0.00026 -0.00055 2.07020 R4 2.06688 0.00004 0.00008 -0.00000 0.00008 2.06696 R5 2.90171 -0.00094 -0.00217 -0.00113 -0.00331 2.89840 R6 2.74091 0.00114 0.00161 0.00411 0.00571 2.74663 R7 2.05992 0.00071 0.00140 -0.00065 0.00075 2.06067 R8 2.28676 -0.00016 0.00006 0.00044 0.00050 2.28726 R9 2.55338 0.00184 0.00032 -0.00158 -0.00126 2.55211 R10 1.84301 0.00076 -0.00035 0.00121 0.00086 1.84387 R11 2.61090 -0.00054 0.00031 0.00298 0.00329 2.61419 R12 1.91526 0.00093 0.00034 0.00164 0.00199 1.91725 R13 2.30785 0.00113 0.00038 0.00018 0.00056 2.30841 R14 2.87918 -0.00124 -0.00221 -0.00131 -0.00352 2.87566 R15 2.06096 -0.00006 0.00030 -0.00013 0.00018 2.06114 R16 2.06995 0.00005 0.00013 0.00036 0.00049 2.07044 R17 2.07238 0.00015 -0.00023 0.00004 -0.00020 2.07218 A1 1.92985 -0.00018 -0.00111 0.00043 -0.00068 1.92917 A2 1.93747 -0.00050 -0.00126 -0.00171 -0.00297 1.93449 A3 1.91097 0.00024 0.00083 0.00001 0.00084 1.91181 A4 1.88941 0.00031 0.00133 0.00070 0.00203 1.89144 A5 1.90222 0.00006 -0.00036 0.00018 -0.00017 1.90205 A6 1.89316 0.00009 0.00061 0.00042 0.00103 1.89419 A7 1.90989 -0.00043 0.00109 -0.00001 0.00107 1.91096 A8 1.94196 -0.00033 -0.00118 -0.00097 -0.00216 1.93980 A9 1.90062 0.00015 0.00153 0.00081 0.00234 1.90296 A10 1.97545 0.00046 -0.00428 0.00039 -0.00389 1.97156 A11 1.83349 0.00021 0.00132 0.00176 0.00307 1.83656 A12 1.89814 -0.00004 0.00188 -0.00182 0.00007 1.89821 A13 2.17106 0.00054 0.00048 0.00035 0.00082 2.17188 A14 1.95873 -0.00036 -0.00033 -0.00004 -0.00037 1.95836 A15 2.15262 -0.00019 -0.00015 -0.00021 -0.00036 2.15226 A16 1.85665 0.00056 0.00081 0.00109 0.00190 1.85856 A17 2.23505 -0.00152 -0.00469 -0.00031 -0.00512 2.22993 A18 2.02893 0.00097 0.00443 0.00367 0.00799 2.03692 A19 1.95924 0.00048 0.00327 0.00278 0.00593 1.96517 A20 2.09913 0.00101 0.00166 -0.00047 0.00118 2.10031 A21 2.05284 -0.00156 -0.00206 0.00079 -0.00127 2.05157 A22 2.13067 0.00055 0.00046 -0.00019 0.00026 2.13093 A23 1.87690 0.00002 0.00077 0.00034 0.00111 1.87800 A24 1.96172 -0.00032 -0.00013 -0.00247 -0.00260 1.95912 A25 1.94202 -0.00028 0.00020 0.00283 0.00303 1.94505 A26 1.90766 0.00007 -0.00075 -0.00147 -0.00222 1.90543 A27 1.89337 0.00036 0.00027 0.00133 0.00159 1.89496 A28 1.88109 0.00018 -0.00036 -0.00050 -0.00086 1.88023 D1 0.98172 -0.00010 -0.00074 -0.01462 -0.01536 0.96637 D2 -3.10548 -0.00006 -0.00631 -0.01481 -0.02112 -3.12660 D3 -1.01349 -0.00021 -0.00372 -0.01714 -0.02086 -1.03435 D4 -1.11562 -0.00005 -0.00085 -0.01466 -0.01550 -1.13113 D5 1.08036 -0.00000 -0.00641 -0.01485 -0.02127 1.05909 D6 -3.11084 -0.00016 -0.00382 -0.01718 -0.02101 -3.13184 D7 3.07788 0.00000 -0.00135 -0.01412 -0.01546 3.06241 D8 -1.00933 0.00005 -0.00691 -0.01431 -0.02123 -1.03055 D9 1.08266 -0.00011 -0.00432 -0.01664 -0.02096 1.06170 D10 -1.58918 -0.00032 -0.00936 -0.02461 -0.03397 -1.62315 D11 1.51100 -0.00028 -0.00949 -0.02183 -0.03132 1.47967 D12 2.51737 0.00010 -0.00554 -0.02362 -0.02916 2.48821 D13 -0.66564 0.00014 -0.00567 -0.02084 -0.02651 -0.69215 D14 0.44891 -0.00023 -0.00635 -0.02274 -0.02909 0.41983 D15 -2.73409 -0.00020 -0.00649 -0.01995 -0.02644 -2.76054 D16 2.52077 0.00032 -0.03000 0.00643 -0.02359 2.49718 D17 -1.01732 0.00025 -0.01952 0.02664 0.00713 -1.01019 D18 -1.60328 -0.00015 -0.03270 0.00596 -0.02675 -1.63003 D19 1.14182 -0.00023 -0.02223 0.02618 0.00397 1.14579 D20 0.42731 0.00036 -0.03238 0.00720 -0.02520 0.40211 D21 -3.11078 0.00028 -0.02190 0.02741 0.00552 -3.10526 D22 -3.11128 -0.00002 -0.00344 -0.00176 -0.00520 -3.11648 D23 -0.01059 0.00003 -0.00356 0.00100 -0.00256 -0.01315 D24 2.89493 0.00005 0.01379 0.00521 0.01900 2.91393 D25 -0.28142 0.00041 0.01581 0.00922 0.02502 -0.25640 D26 0.13692 0.00001 0.00335 -0.01455 -0.01119 0.12573 D27 -3.03943 0.00037 0.00536 -0.01054 -0.00517 -3.04460 D28 -2.95746 -0.00022 -0.01130 -0.01468 -0.02598 -2.98344 D29 -0.85709 -0.00031 -0.01181 -0.01777 -0.02958 -0.88667 D30 1.25451 -0.00050 -0.01222 -0.01813 -0.03035 1.22416 D31 0.14870 0.00016 -0.00922 -0.01060 -0.01982 0.12888 D32 2.24908 0.00007 -0.00973 -0.01369 -0.02342 2.22566 D33 -1.92250 -0.00013 -0.01014 -0.01405 -0.02419 -1.94670 Item Value Threshold Converged? Maximum Force 0.001837 0.002500 YES RMS Force 0.000531 0.001667 YES Maximum Displacement 0.055240 0.010000 NO RMS Displacement 0.018058 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537346 0.000000 3 C 2.507841 1.533768 0.000000 4 O 3.272245 2.432523 1.210365 0.000000 5 O 3.142079 2.396254 1.350521 2.254888 0.000000 6 N 2.467356 1.453452 2.490848 3.559046 2.756124 7 C 3.729757 2.547357 3.431844 4.318088 3.722459 8 O 4.687723 3.625884 4.377771 5.329300 4.357795 9 C 4.275491 3.000919 3.842725 4.369249 4.529021 10 H 1.094477 2.177535 2.715883 3.097531 3.535999 11 H 1.095500 2.182149 2.797544 3.709558 2.949424 12 H 1.093786 2.164382 3.457784 4.207789 4.105568 13 H 2.155420 1.090457 2.102401 2.541402 3.247230 14 H 2.750710 2.113607 2.837125 4.022801 2.620069 15 H 5.305345 4.066007 4.869586 5.378519 5.449982 16 H 3.963473 2.956114 4.051959 4.502963 4.939414 17 H 4.461292 3.027720 3.456436 3.736678 4.235207 18 H 3.937452 3.227913 1.877213 2.293520 0.975733 6 7 8 9 10 6 N 0.000000 7 C 1.383371 0.000000 8 O 2.261212 1.221558 0.000000 9 C 2.485253 1.521735 2.404815 0.000000 10 H 3.412788 4.613473 5.653280 4.927910 0.000000 11 H 2.745096 4.114525 4.874050 4.958763 1.775893 12 H 2.712020 3.785952 4.696027 4.260223 1.781269 13 H 2.078710 2.685808 3.894453 2.540872 2.493409 14 H 1.014564 2.005392 2.396369 3.368792 3.762764 15 H 3.363108 2.123475 2.504149 1.090709 5.993782 16 H 2.756463 2.186008 3.172203 1.095628 4.520331 17 H 2.874244 2.176730 3.082447 1.096551 4.945183 18 H 3.689789 4.546649 5.147061 5.232640 4.139320 11 12 13 14 15 11 H 0.000000 12 H 1.777091 0.000000 13 H 3.071170 2.488233 0.000000 14 H 2.611670 3.057278 2.977589 0.000000 15 H 5.947903 5.200025 3.623071 4.123237 0.000000 16 H 4.802706 3.754858 2.254076 3.722624 1.781851 17 H 5.169549 4.670645 2.473393 3.758453 1.775942 18 H 3.735385 4.958602 3.950513 3.568535 6.126418 16 17 18 16 H 0.000000 17 H 1.770463 0.000000 18 H 5.685669 4.777899 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255628 1.955006 -0.002007 2 6 0 -0.542598 0.625090 0.291835 3 6 0 -1.527224 -0.535825 0.104129 4 8 0 -2.194016 -1.018141 0.991677 5 8 0 -1.605789 -0.935320 -1.183558 6 7 0 0.659036 0.485323 -0.513811 7 6 0 1.865401 -0.082140 -0.144507 8 8 0 2.707560 -0.345724 -0.989194 9 6 0 2.105432 -0.322069 1.338900 10 1 0 -2.150078 2.056753 0.620476 11 1 0 -1.558448 2.010848 -1.053340 12 1 0 -0.578525 2.787602 0.209379 13 1 0 -0.263596 0.596460 1.345607 14 1 0 0.540683 0.528881 -1.520506 15 1 0 3.148834 -0.615421 1.460970 16 1 0 1.910373 0.572460 1.940705 17 1 0 1.468791 -1.128143 1.722772 18 1 0 -2.265623 -1.653600 -1.210889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4272131 0.9862658 0.9557913 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.3675592475 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.398982855 A.U. after 13 cycles Convg = 0.3618D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002333890 RMS 0.000441984 Step number 31 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.27D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00026 0.00178 0.00246 0.00354 0.00641 Eigenvalues --- 0.02920 0.03913 0.04113 0.04505 0.05445 Eigenvalues --- 0.05514 0.05667 0.06112 0.07139 0.07598 Eigenvalues --- 0.07855 0.15348 0.15755 0.15832 0.16087 Eigenvalues --- 0.16134 0.16387 0.16937 0.17511 0.18744 Eigenvalues --- 0.19798 0.20339 0.25270 0.26367 0.28139 Eigenvalues --- 0.29707 0.31088 0.33977 0.34545 0.34656 Eigenvalues --- 0.34693 0.34838 0.35009 0.35579 0.38241 Eigenvalues --- 0.41801 0.48779 0.54548 0.62601 0.69891 Eigenvalues --- 0.85408 0.96949 1.020201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.102 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13409 1.04787 -1.18195 Cosine: 0.914 > 0.500 Length: 0.858 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05215213 RMS(Int)= 0.00085612 Iteration 2 RMS(Cart)= 0.00137459 RMS(Int)= 0.00014492 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00014492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90516 0.00061 -0.00050 -0.00061 -0.00111 2.90405 R2 2.06826 0.00007 -0.00033 -0.00030 -0.00063 2.06763 R3 2.07020 -0.00003 -0.00030 -0.00014 -0.00044 2.06975 R4 2.06696 0.00001 0.00007 -0.00016 -0.00008 2.06687 R5 2.89840 -0.00036 -0.00217 -0.00073 -0.00290 2.89550 R6 2.74663 -0.00051 0.00204 0.00379 0.00584 2.75246 R7 2.06067 0.00014 0.00121 0.00029 0.00151 2.06217 R8 2.28726 -0.00036 0.00012 0.00057 0.00068 2.28794 R9 2.55211 0.00233 0.00009 -0.00097 -0.00089 2.55123 R10 1.84387 0.00028 -0.00016 0.00029 0.00013 1.84400 R11 2.61419 -0.00211 0.00069 0.00349 0.00418 2.61837 R12 1.91725 -0.00025 0.00054 0.00138 0.00192 1.91917 R13 2.30841 0.00061 0.00037 0.00005 0.00042 2.30883 R14 2.87566 -0.00030 -0.00223 -0.00283 -0.00506 2.87060 R15 2.06114 -0.00014 0.00026 -0.00012 0.00015 2.06129 R16 2.07044 0.00002 0.00017 0.00028 0.00045 2.07089 R17 2.07218 0.00015 -0.00021 -0.00002 -0.00023 2.07195 A1 1.92917 0.00005 -0.00098 -0.00044 -0.00142 1.92775 A2 1.93449 -0.00020 -0.00140 -0.00162 -0.00302 1.93147 A3 1.91181 0.00016 0.00077 0.00050 0.00128 1.91309 A4 1.89144 0.00003 0.00133 0.00011 0.00144 1.89288 A5 1.90205 -0.00003 -0.00031 0.00086 0.00055 1.90260 A6 1.89419 -0.00002 0.00062 0.00064 0.00127 1.89545 A7 1.91096 -0.00040 0.00101 0.00111 0.00209 1.91305 A8 1.93980 -0.00010 -0.00123 -0.00631 -0.00754 1.93226 A9 1.90296 0.00010 0.00153 0.00014 0.00166 1.90462 A10 1.97156 0.00042 -0.00392 0.00380 -0.00013 1.97143 A11 1.83656 0.00016 0.00146 0.00241 0.00386 1.84042 A12 1.89821 -0.00016 0.00151 -0.00076 0.00075 1.89896 A13 2.17188 0.00056 0.00049 0.00041 0.00090 2.17278 A14 1.95836 -0.00044 -0.00031 -0.00051 -0.00083 1.95753 A15 2.15226 -0.00012 -0.00017 0.00020 0.00004 2.15230 A16 1.85856 0.00025 0.00090 0.00050 0.00141 1.85996 A17 2.22993 0.00012 -0.00442 -0.01062 -0.01574 2.21418 A18 2.03692 -0.00008 0.00459 -0.00446 -0.00062 2.03630 A19 1.96517 -0.00008 0.00340 -0.00762 -0.00495 1.96021 A20 2.10031 0.00040 0.00148 -0.00015 0.00133 2.10164 A21 2.05157 -0.00094 -0.00181 -0.00142 -0.00323 2.04834 A22 2.13093 0.00054 0.00040 0.00140 0.00180 2.13273 A23 1.87800 -0.00011 0.00076 0.00143 0.00219 1.88019 A24 1.95912 -0.00010 -0.00046 -0.00277 -0.00322 1.95589 A25 1.94505 -0.00042 0.00056 0.00107 0.00163 1.94668 A26 1.90543 0.00010 -0.00090 -0.00021 -0.00111 1.90433 A27 1.89496 0.00036 0.00043 0.00167 0.00208 1.89704 A28 1.88023 0.00019 -0.00040 -0.00106 -0.00146 1.87877 D1 0.96637 -0.00011 -0.00265 -0.00677 -0.00941 0.95696 D2 -3.12660 0.00006 -0.00785 -0.00555 -0.01340 -3.14000 D3 -1.03435 -0.00014 -0.00575 -0.01032 -0.01607 -1.05042 D4 -1.13113 -0.00006 -0.00275 -0.00556 -0.00831 -1.13944 D5 1.05909 0.00011 -0.00795 -0.00435 -0.01230 1.04679 D6 -3.13184 -0.00008 -0.00586 -0.00911 -0.01497 3.13637 D7 3.06241 -0.00001 -0.00315 -0.00566 -0.00880 3.05361 D8 -1.03055 0.00016 -0.00835 -0.00445 -0.01280 -1.04335 D9 1.06170 -0.00004 -0.00625 -0.00921 -0.01546 1.04623 D10 -1.62315 -0.00018 -0.01200 -0.02628 -0.03829 -1.66144 D11 1.47967 -0.00021 -0.01175 -0.02319 -0.03494 1.44473 D12 2.48821 -0.00004 -0.00831 -0.02164 -0.02995 2.45826 D13 -0.69215 -0.00007 -0.00807 -0.01854 -0.02661 -0.71876 D14 0.41983 -0.00017 -0.00895 -0.02428 -0.03323 0.38659 D15 -2.76054 -0.00020 -0.00871 -0.02119 -0.02989 -2.79043 D16 2.49718 0.00031 -0.02702 0.12345 0.09639 2.59357 D17 -1.01019 0.00017 -0.01457 0.04366 0.02911 -0.98109 D18 -1.63003 0.00002 -0.02960 0.12292 0.09331 -1.53672 D19 1.14579 -0.00013 -0.01715 0.04313 0.02602 1.17181 D20 0.40211 0.00035 -0.02913 0.12765 0.09849 0.50060 D21 -3.10526 0.00021 -0.01668 0.04786 0.03120 -3.07406 D22 -3.11648 0.00007 -0.00344 -0.00312 -0.00655 -3.12303 D23 -0.01315 0.00005 -0.00318 -0.00006 -0.00323 -0.01639 D24 2.91393 0.00005 0.01352 -0.05164 -0.03803 2.87590 D25 -0.25640 0.00022 0.01593 -0.05801 -0.04199 -0.29838 D26 0.12573 0.00019 0.00116 0.02486 0.02594 0.15166 D27 -3.04460 0.00036 0.00357 0.01849 0.02198 -3.02262 D28 -2.98344 -0.00019 -0.01247 0.00128 -0.01119 -2.99463 D29 -0.88667 -0.00019 -0.01336 0.00028 -0.01307 -0.89974 D30 1.22416 -0.00031 -0.01379 -0.00227 -0.01606 1.20810 D31 0.12888 -0.00002 -0.00999 -0.00524 -0.01523 0.11365 D32 2.22566 -0.00003 -0.01088 -0.00624 -0.01712 2.20854 D33 -1.94670 -0.00015 -0.01131 -0.00879 -0.02010 -1.96680 Item Value Threshold Converged? Maximum Force 0.002334 0.002500 YES RMS Force 0.000442 0.001667 YES Maximum Displacement 0.143297 0.010000 NO RMS Displacement 0.052441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536758 0.000000 3 C 2.507961 1.532234 0.000000 4 O 3.290210 2.432001 1.210726 0.000000 5 O 3.121377 2.393908 1.350052 2.254804 0.000000 6 N 2.462984 1.456541 2.491993 3.554096 2.765381 7 C 3.745841 2.542200 3.382035 4.250632 3.677798 8 O 4.701930 3.622162 4.329187 5.260241 4.311273 9 C 4.300815 2.986585 3.762053 4.256550 4.456573 10 H 1.094144 2.175737 2.711203 3.120036 3.503051 11 H 1.095266 2.179274 2.799666 3.733660 2.922867 12 H 1.093742 2.164767 3.457557 4.219624 4.091701 13 H 2.156713 1.091254 2.104597 2.539780 3.252411 14 H 2.733177 2.116815 2.849457 4.031852 2.642234 15 H 5.341119 4.053702 4.777877 5.245146 5.363236 16 H 4.023719 2.962387 4.007550 4.431484 4.902488 17 H 4.442287 2.984673 3.335641 3.574875 4.128124 18 H 3.925360 3.226441 1.877801 2.294659 0.975801 6 7 8 9 10 6 N 0.000000 7 C 1.385583 0.000000 8 O 2.264213 1.221781 0.000000 9 C 2.482352 1.519058 2.403763 0.000000 10 H 3.409662 4.625856 5.662845 4.950815 0.000000 11 H 2.730370 4.111223 4.867347 4.962944 1.776353 12 H 2.712202 3.833931 4.744461 4.329186 1.781314 13 H 2.082533 2.693258 3.902176 2.543932 2.499190 14 H 1.015581 2.004921 2.397153 3.364149 3.746300 15 H 3.363551 2.122825 2.504948 1.090787 6.025600 16 H 2.753854 2.181546 3.164809 1.095867 4.585924 17 H 2.865154 2.175434 3.088782 1.096430 4.918920 18 H 3.694871 4.484717 5.078784 5.134355 4.115608 11 12 13 14 15 11 H 0.000000 12 H 1.777674 0.000000 13 H 3.070595 2.484856 0.000000 14 H 2.580657 3.040946 2.981225 0.000000 15 H 5.961043 5.289893 3.626305 4.122311 0.000000 16 H 4.845946 3.853204 2.261890 3.722046 1.781408 17 H 5.128243 4.694409 2.462273 3.744855 1.777237 18 H 3.721676 4.950433 3.955592 3.588335 6.004069 16 17 18 16 H 0.000000 17 H 1.769614 0.000000 18 H 5.629742 4.641127 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314503 1.930649 0.226372 2 6 0 -0.554803 0.603045 0.374523 3 6 0 -1.487585 -0.563945 0.034238 4 8 0 -2.117843 -1.198359 0.850419 5 8 0 -1.564846 -0.782957 -1.295688 6 7 0 0.659955 0.612248 -0.429088 7 6 0 1.848850 -0.040612 -0.145994 8 8 0 2.695816 -0.187465 -1.014228 9 6 0 2.061573 -0.516192 1.280930 10 1 0 -2.225128 1.919782 0.832832 11 1 0 -1.595788 2.100518 -0.818439 12 1 0 -0.677467 2.756792 0.554920 13 1 0 -0.282640 0.461770 1.421807 14 1 0 0.548717 0.797694 -1.421378 15 1 0 3.091446 -0.865764 1.364459 16 1 0 1.893956 0.283870 2.010814 17 1 0 1.388047 -1.343496 1.534086 18 1 0 -2.187038 -1.524329 -1.419916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3928648 1.0093605 0.9694737 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.3673713554 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399076498 A.U. after 14 cycles Convg = 0.4164D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002713943 RMS 0.000567809 Step number 32 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.11D-01 DXMaxT set to 6.32D-01 Eigenvalues --- 0.00057 0.00198 0.00203 0.00316 0.00690 Eigenvalues --- 0.02868 0.03922 0.04116 0.04544 0.05516 Eigenvalues --- 0.05552 0.05665 0.06126 0.07125 0.07604 Eigenvalues --- 0.07864 0.15283 0.15788 0.15841 0.16115 Eigenvalues --- 0.16279 0.16415 0.16952 0.17498 0.18753 Eigenvalues --- 0.19985 0.21018 0.25268 0.26511 0.27829 Eigenvalues --- 0.29740 0.31589 0.34473 0.34565 0.34677 Eigenvalues --- 0.34697 0.34907 0.35020 0.35930 0.38450 Eigenvalues --- 0.43329 0.49180 0.56172 0.63423 0.71073 Eigenvalues --- 0.95571 0.97069 1.041821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.540 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.46527 -0.46527 Cosine: 0.540 > 0.500 Length: 1.980 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05877962 RMS(Int)= 0.00089772 Iteration 2 RMS(Cart)= 0.00150904 RMS(Int)= 0.00011722 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00011722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011722 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90405 0.00077 -0.00052 -0.00009 -0.00061 2.90344 R2 2.06763 0.00032 -0.00029 0.00022 -0.00008 2.06756 R3 2.06975 0.00010 -0.00021 0.00013 -0.00008 2.06967 R4 2.06687 -0.00002 -0.00004 0.00002 -0.00002 2.06685 R5 2.89550 0.00030 -0.00135 -0.00032 -0.00167 2.89383 R6 2.75246 -0.00154 0.00272 0.00135 0.00407 2.75654 R7 2.06217 -0.00039 0.00070 0.00003 0.00073 2.06290 R8 2.28794 -0.00062 0.00032 -0.00012 0.00020 2.28814 R9 2.55123 0.00271 -0.00041 0.00076 0.00035 2.55158 R10 1.84400 0.00019 0.00006 0.00028 0.00034 1.84433 R11 2.61837 -0.00252 0.00194 0.00149 0.00344 2.62181 R12 1.91917 -0.00095 0.00089 0.00051 0.00140 1.92057 R13 2.30883 -0.00013 0.00020 -0.00024 -0.00004 2.30879 R14 2.87060 0.00092 -0.00235 -0.00014 -0.00249 2.86811 R15 2.06129 -0.00019 0.00007 -0.00017 -0.00010 2.06119 R16 2.07089 -0.00004 0.00021 0.00010 0.00031 2.07120 R17 2.07195 0.00015 -0.00011 -0.00002 -0.00013 2.07182 A1 1.92775 0.00039 -0.00066 0.00083 0.00017 1.92792 A2 1.93147 0.00024 -0.00140 0.00076 -0.00064 1.93083 A3 1.91309 -0.00002 0.00059 -0.00034 0.00026 1.91335 A4 1.89288 -0.00034 0.00067 -0.00114 -0.00047 1.89241 A5 1.90260 -0.00014 0.00026 -0.00061 -0.00035 1.90225 A6 1.89545 -0.00014 0.00059 0.00046 0.00105 1.89651 A7 1.91305 -0.00052 0.00097 0.00172 0.00269 1.91574 A8 1.93226 0.00022 -0.00351 -0.00216 -0.00567 1.92659 A9 1.90462 0.00001 0.00077 -0.00043 0.00033 1.90494 A10 1.97143 0.00043 -0.00006 -0.00010 -0.00016 1.97126 A11 1.84042 0.00011 0.00180 0.00086 0.00265 1.84307 A12 1.89896 -0.00027 0.00035 0.00023 0.00058 1.89954 A13 2.17278 0.00054 0.00042 0.00154 0.00195 2.17473 A14 1.95753 -0.00041 -0.00038 -0.00142 -0.00181 1.95572 A15 2.15230 -0.00013 0.00002 0.00002 0.00003 2.15233 A16 1.85996 0.00007 0.00065 -0.00023 0.00043 1.86039 A17 2.21418 0.00131 -0.00732 -0.00317 -0.01106 2.20313 A18 2.03630 -0.00097 -0.00029 -0.00088 -0.00178 2.03452 A19 1.96021 -0.00028 -0.00230 -0.00005 -0.00295 1.95727 A20 2.10164 -0.00017 0.00062 -0.00016 0.00045 2.10209 A21 2.04834 -0.00026 -0.00150 -0.00122 -0.00273 2.04561 A22 2.13273 0.00043 0.00084 0.00140 0.00223 2.13496 A23 1.88019 -0.00014 0.00102 0.00122 0.00223 1.88242 A24 1.95589 -0.00006 -0.00150 -0.00148 -0.00298 1.95292 A25 1.94668 -0.00046 0.00076 -0.00087 -0.00012 1.94656 A26 1.90433 0.00017 -0.00052 0.00081 0.00029 1.90462 A27 1.89704 0.00029 0.00097 0.00111 0.00207 1.89911 A28 1.87877 0.00022 -0.00068 -0.00067 -0.00135 1.87742 D1 0.95696 -0.00016 -0.00438 0.00460 0.00022 0.95718 D2 -3.14000 0.00018 -0.00624 0.00418 -0.00206 3.14113 D3 -1.05042 -0.00001 -0.00748 0.00286 -0.00461 -1.05503 D4 -1.13944 -0.00014 -0.00387 0.00499 0.00112 -1.13832 D5 1.04679 0.00020 -0.00572 0.00457 -0.00116 1.04563 D6 3.13637 0.00001 -0.00696 0.00325 -0.00371 3.13266 D7 3.05361 -0.00010 -0.00410 0.00415 0.00005 3.05366 D8 -1.04335 0.00024 -0.00595 0.00373 -0.00222 -1.04557 D9 1.04623 0.00005 -0.00720 0.00242 -0.00478 1.04145 D10 -1.66144 -0.00002 -0.01781 -0.03731 -0.05513 -1.71657 D11 1.44473 -0.00003 -0.01626 -0.03313 -0.04939 1.39534 D12 2.45826 -0.00023 -0.01394 -0.03573 -0.04966 2.40860 D13 -0.71876 -0.00024 -0.01238 -0.03154 -0.04392 -0.76268 D14 0.38659 -0.00021 -0.01546 -0.03650 -0.05196 0.33463 D15 -2.79043 -0.00022 -0.01391 -0.03231 -0.04622 -2.83664 D16 2.59357 0.00020 0.04485 0.05411 0.09893 2.69249 D17 -0.98109 0.00027 0.01354 0.04246 0.05603 -0.92506 D18 -1.53672 0.00001 0.04341 0.05466 0.09805 -1.43867 D19 1.17181 0.00008 0.01211 0.04301 0.05515 1.22696 D20 0.50060 0.00023 0.04582 0.05581 0.10161 0.60221 D21 -3.07406 0.00030 0.01452 0.04417 0.05871 -3.01535 D22 -3.12303 0.00013 -0.00305 -0.00291 -0.00596 -3.12899 D23 -0.01639 0.00014 -0.00150 0.00125 -0.00026 -0.01664 D24 2.87590 0.00009 -0.01769 -0.01009 -0.02771 2.84819 D25 -0.29838 0.00021 -0.01953 -0.00970 -0.02915 -0.32753 D26 0.15166 0.00019 0.01207 0.00126 0.01325 0.16491 D27 -3.02262 0.00031 0.01023 0.00166 0.01181 -3.01081 D28 -2.99463 -0.00023 -0.00521 0.00136 -0.00384 -2.99847 D29 -0.89974 -0.00015 -0.00608 0.00226 -0.00382 -0.90356 D30 1.20810 -0.00023 -0.00747 -0.00025 -0.00772 1.20038 D31 0.11365 -0.00012 -0.00709 0.00173 -0.00535 0.10829 D32 2.20854 -0.00004 -0.00796 0.00263 -0.00533 2.20321 D33 -1.96680 -0.00012 -0.00935 0.00012 -0.00923 -1.97603 Item Value Threshold Converged? Maximum Force 0.002714 0.002500 NO RMS Force 0.000568 0.001667 YES Maximum Displacement 0.160281 0.010000 NO RMS Displacement 0.058873 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536437 0.000000 3 C 2.509349 1.531349 0.000000 4 O 3.316930 2.432508 1.210831 0.000000 5 O 3.093196 2.391855 1.350237 2.255078 0.000000 6 N 2.459637 1.458696 2.492887 3.543795 2.781426 7 C 3.761464 2.538683 3.330890 4.173231 3.640198 8 O 4.710796 3.618762 4.282234 5.184728 4.276179 9 C 4.332535 2.976983 3.673757 4.123096 4.383674 10 H 1.094104 2.175545 2.713661 3.161057 3.467529 11 H 1.095224 2.178493 2.800604 3.762252 2.884640 12 H 1.093731 2.164666 3.458361 4.240949 4.069403 13 H 2.156958 1.091642 2.106135 2.536145 3.258772 14 H 2.705524 2.118230 2.872651 4.048484 2.685908 15 H 5.378847 4.045124 4.681506 5.093571 5.280017 16 H 4.087267 2.963204 3.941885 4.322794 4.854346 17 H 4.439661 2.956831 3.213070 3.399132 4.020095 18 H 3.907829 3.225132 1.878378 2.295384 0.975979 6 7 8 9 10 6 N 0.000000 7 C 1.387403 0.000000 8 O 2.266094 1.221757 0.000000 9 C 2.480677 1.517739 2.404009 0.000000 10 H 3.407946 4.637951 5.668666 4.977753 0.000000 11 H 2.724299 4.111339 4.859500 4.973978 1.775984 12 H 2.708453 3.878314 4.780753 4.408546 1.781048 13 H 2.085112 2.708697 3.916620 2.563041 2.501190 14 H 1.016322 2.005180 2.397716 3.361682 3.725129 15 H 3.364339 2.123295 2.507964 1.090735 6.057489 16 H 2.749728 2.178394 3.161703 1.096030 4.647082 17 H 2.859434 2.174132 3.091680 1.096362 4.910435 18 H 3.704593 4.426614 5.020047 5.029689 4.092361 11 12 13 14 15 11 H 0.000000 12 H 1.778304 0.000000 13 H 3.070498 2.483488 0.000000 14 H 2.548896 3.000411 2.981708 0.000000 15 H 5.977024 5.383025 3.644403 4.122851 0.000000 16 H 4.895492 3.965842 2.268751 3.719432 1.781685 17 H 5.098216 4.739785 2.485169 3.736639 1.778458 18 H 3.697447 4.936007 3.961265 3.629615 5.879826 16 17 18 16 H 0.000000 17 H 1.768816 0.000000 18 H 5.555276 4.496672 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377239 1.884077 -0.413670 2 6 0 0.569872 0.577322 -0.448122 3 6 0 1.445267 -0.584941 0.029224 4 8 0 2.023391 -1.356379 -0.703420 5 8 0 1.532523 -0.634209 1.375738 6 7 0 -0.658888 0.718686 0.325155 7 6 0 -1.831783 0.001272 0.139355 8 8 0 -2.684867 -0.027497 1.013489 9 6 0 -2.015931 -0.693298 -1.197504 10 1 0 2.299465 1.779260 -0.992958 11 1 0 1.643064 2.146368 0.615920 12 1 0 0.780304 2.696038 -0.838684 13 1 0 0.310473 0.343913 -1.482489 14 1 0 -0.558892 1.048397 1.281293 15 1 0 -3.034809 -1.080786 -1.235513 16 1 0 -1.860638 -0.008214 -2.038828 17 1 0 -1.315487 -1.528232 -1.316979 18 1 0 2.112380 -1.389453 1.590000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3574315 1.0364698 0.9815145 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.3659238439 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399142240 A.U. after 16 cycles Convg = 0.7729D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002846009 RMS 0.000653014 Step number 33 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 2.38D-01 DXMaxT set to 7.14D-01 Eigenvalues --- 0.00056 0.00142 0.00235 0.00308 0.00714 Eigenvalues --- 0.02776 0.03916 0.04138 0.04582 0.05524 Eigenvalues --- 0.05595 0.05670 0.06151 0.07121 0.07635 Eigenvalues --- 0.07877 0.15155 0.15818 0.15874 0.16111 Eigenvalues --- 0.16260 0.16386 0.16941 0.17466 0.18706 Eigenvalues --- 0.19910 0.21644 0.25084 0.26068 0.27530 Eigenvalues --- 0.29773 0.31493 0.34472 0.34558 0.34655 Eigenvalues --- 0.34784 0.34914 0.35007 0.36129 0.38483 Eigenvalues --- 0.43896 0.49907 0.55786 0.63902 0.72349 Eigenvalues --- 0.91918 0.97890 1.094531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.753 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.00978 -1.00978 Cosine: 0.753 > 0.500 Length: 1.584 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.08033192 RMS(Int)= 0.00252820 Iteration 2 RMS(Cart)= 0.00321406 RMS(Int)= 0.00009210 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00009203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009203 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90344 0.00055 -0.00061 -0.00065 -0.00127 2.90218 R2 2.06756 0.00031 -0.00008 -0.00025 -0.00032 2.06723 R3 2.06967 0.00005 -0.00008 -0.00064 -0.00072 2.06896 R4 2.06685 -0.00002 -0.00002 -0.00007 -0.00009 2.06677 R5 2.89383 0.00065 -0.00169 -0.00097 -0.00266 2.89117 R6 2.75654 -0.00222 0.00411 0.00199 0.00610 2.76264 R7 2.06290 -0.00060 0.00074 0.00070 0.00145 2.06435 R8 2.28814 -0.00057 0.00020 0.00006 0.00026 2.28840 R9 2.55158 0.00261 0.00035 0.00129 0.00165 2.55322 R10 1.84433 0.00001 0.00034 0.00072 0.00106 1.84539 R11 2.62181 -0.00285 0.00347 -0.00035 0.00312 2.62493 R12 1.92057 -0.00144 0.00141 -0.00005 0.00136 1.92193 R13 2.30879 -0.00045 -0.00005 0.00012 0.00008 2.30886 R14 2.86811 0.00148 -0.00252 -0.00053 -0.00305 2.86506 R15 2.06119 -0.00016 -0.00010 -0.00017 -0.00027 2.06092 R16 2.07120 -0.00009 0.00031 -0.00003 0.00028 2.07147 R17 2.07182 0.00025 -0.00013 0.00021 0.00008 2.07190 A1 1.92792 0.00036 0.00017 -0.00106 -0.00089 1.92702 A2 1.93083 0.00030 -0.00065 -0.00174 -0.00239 1.92844 A3 1.91335 -0.00001 0.00026 0.00206 0.00232 1.91567 A4 1.89241 -0.00035 -0.00048 0.00041 -0.00007 1.89234 A5 1.90225 -0.00017 -0.00036 -0.00053 -0.00088 1.90137 A6 1.89651 -0.00015 0.00106 0.00087 0.00194 1.89845 A7 1.91574 -0.00037 0.00271 0.00315 0.00582 1.92155 A8 1.92659 0.00032 -0.00572 -0.00189 -0.00761 1.91898 A9 1.90494 -0.00000 0.00033 0.00272 0.00301 1.90796 A10 1.97126 0.00030 -0.00017 -0.00555 -0.00571 1.96556 A11 1.84307 0.00004 0.00268 0.00174 0.00439 1.84746 A12 1.89954 -0.00031 0.00058 0.00024 0.00083 1.90037 A13 2.17473 0.00044 0.00197 0.00300 0.00494 2.17967 A14 1.95572 -0.00020 -0.00183 -0.00249 -0.00434 1.95138 A15 2.15233 -0.00024 0.00003 -0.00033 -0.00033 2.15200 A16 1.86039 0.00003 0.00043 0.00140 0.00183 1.86222 A17 2.20313 0.00175 -0.01117 -0.00066 -0.01227 2.19086 A18 2.03452 -0.00121 -0.00180 0.00231 0.00003 2.03455 A19 1.95727 -0.00041 -0.00298 0.00242 -0.00102 1.95624 A20 2.10209 -0.00033 0.00046 0.00095 0.00140 2.10349 A21 2.04561 -0.00001 -0.00276 -0.00343 -0.00619 2.03942 A22 2.13496 0.00034 0.00225 0.00255 0.00480 2.13976 A23 1.88242 -0.00024 0.00225 0.00088 0.00313 1.88555 A24 1.95292 0.00003 -0.00301 -0.00360 -0.00661 1.94630 A25 1.94656 -0.00030 -0.00012 0.00036 0.00022 1.94678 A26 1.90462 0.00016 0.00030 -0.00042 -0.00012 1.90451 A27 1.89911 0.00019 0.00209 0.00316 0.00523 1.90435 A28 1.87742 0.00016 -0.00136 -0.00022 -0.00160 1.87582 D1 0.95718 -0.00013 0.00022 -0.00566 -0.00542 0.95176 D2 3.14113 0.00021 -0.00208 -0.01184 -0.01393 3.12720 D3 -1.05503 0.00003 -0.00466 -0.01101 -0.01568 -1.07071 D4 -1.13832 -0.00012 0.00113 -0.00435 -0.00321 -1.14152 D5 1.04563 0.00022 -0.00117 -0.01054 -0.01172 1.03392 D6 3.13266 0.00004 -0.00375 -0.00971 -0.01346 3.11920 D7 3.05366 -0.00012 0.00006 -0.00566 -0.00559 3.04807 D8 -1.04557 0.00023 -0.00225 -0.01185 -0.01410 -1.05967 D9 1.04145 0.00004 -0.00483 -0.01102 -0.01585 1.02561 D10 -1.71657 -0.00001 -0.05567 -0.07323 -0.12893 -1.84550 D11 1.39534 -0.00000 -0.04987 -0.06646 -0.11634 1.27900 D12 2.40860 -0.00036 -0.05015 -0.06916 -0.11932 2.28928 D13 -0.76268 -0.00035 -0.04435 -0.06239 -0.10673 -0.86941 D14 0.33463 -0.00018 -0.05247 -0.06750 -0.11996 0.21467 D15 -2.83664 -0.00017 -0.04667 -0.06073 -0.10738 -2.94402 D16 2.69249 0.00006 0.09989 0.00824 0.10809 2.80058 D17 -0.92506 0.00021 0.05657 0.01928 0.07586 -0.84920 D18 -1.43867 0.00003 0.09901 0.00691 0.10591 -1.33276 D19 1.22696 0.00018 0.05569 0.01795 0.07368 1.30064 D20 0.60221 0.00006 0.10260 0.00590 0.10848 0.71068 D21 -3.01535 0.00021 0.05928 0.01695 0.07625 -2.93910 D22 -3.12899 0.00014 -0.00602 -0.00693 -0.01293 3.14126 D23 -0.01664 0.00016 -0.00026 -0.00019 -0.00047 -0.01711 D24 2.84819 0.00015 -0.02798 0.01664 -0.01128 2.83691 D25 -0.32753 0.00021 -0.02944 0.01873 -0.01065 -0.33818 D26 0.16491 0.00022 0.01338 0.00599 0.01931 0.18422 D27 -3.01081 0.00029 0.01192 0.00808 0.01994 -2.99087 D28 -2.99847 -0.00022 -0.00388 -0.03798 -0.04185 -3.04033 D29 -0.90356 -0.00016 -0.00386 -0.04010 -0.04396 -0.94752 D30 1.20038 -0.00013 -0.00780 -0.04263 -0.05042 1.14996 D31 0.10829 -0.00017 -0.00541 -0.03589 -0.04129 0.06701 D32 2.20321 -0.00011 -0.00539 -0.03800 -0.04340 2.15981 D33 -1.97603 -0.00008 -0.00932 -0.04053 -0.04985 -2.02589 Item Value Threshold Converged? Maximum Force 0.002846 0.002500 NO RMS Force 0.000653 0.001667 YES Maximum Displacement 0.244853 0.010000 NO RMS Displacement 0.080445 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535767 0.000000 3 C 2.512767 1.529940 0.000000 4 O 3.377570 2.434433 1.210970 0.000000 5 O 3.027204 2.387871 1.351108 2.255776 0.000000 6 N 2.455174 1.461926 2.489643 3.511077 2.817656 7 C 3.773491 2.535097 3.268757 4.045819 3.636437 8 O 4.714324 3.617554 4.232754 5.064662 4.291190 9 C 4.358498 2.958834 3.553275 3.905108 4.324101 10 H 1.093933 2.174179 2.715523 3.253040 3.375657 11 H 1.094845 2.175888 2.804690 3.826695 2.799960 12 H 1.093685 2.165741 3.461129 4.289065 4.019630 13 H 2.159147 1.092407 2.108815 2.531078 3.270017 14 H 2.671012 2.121735 2.900435 4.056618 2.755520 15 H 5.414266 4.027935 4.541438 4.834521 5.202186 16 H 4.169696 2.975840 3.868611 4.165140 4.830758 17 H 4.398082 2.892045 3.030936 3.104680 3.904931 18 H 3.866724 3.223346 1.880772 2.297886 0.976539 6 7 8 9 10 6 N 0.000000 7 C 1.389054 0.000000 8 O 2.268495 1.221797 0.000000 9 C 2.475979 1.516126 2.405707 0.000000 10 H 3.405063 4.647745 5.670489 5.000171 0.000000 11 H 2.710075 4.097117 4.835505 4.967600 1.775494 12 H 2.710133 3.927288 4.817249 4.494639 1.780311 13 H 2.089093 2.730080 3.936337 2.586158 2.508488 14 H 1.017042 2.006523 2.401463 3.357305 3.696663 15 H 3.365185 2.124102 2.512978 1.090594 6.086315 16 H 2.753205 2.172386 3.147000 1.096177 4.733019 17 H 2.832991 2.172898 3.108548 1.096403 4.861196 18 H 3.724480 4.385179 4.993764 4.919755 4.029936 11 12 13 14 15 11 H 0.000000 12 H 1.779195 0.000000 13 H 3.070639 2.482032 0.000000 14 H 2.503918 2.955912 2.982029 0.000000 15 H 5.976053 5.493418 3.667894 4.124163 0.000000 16 H 4.952469 4.105639 2.299041 3.722580 1.781617 17 H 5.020592 4.757596 2.484892 3.711899 1.781701 18 H 3.644795 4.903884 3.972680 3.688368 5.735103 16 17 18 16 H 0.000000 17 H 1.767931 0.000000 18 H 5.491636 4.329910 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445649 1.816673 -0.579679 2 6 0 0.586760 0.544758 -0.523815 3 6 0 1.391013 -0.606415 0.083386 4 8 0 1.849584 -1.536445 -0.542078 5 8 0 1.553675 -0.456740 1.416289 6 7 0 -0.652077 0.811063 0.205290 7 6 0 -1.811023 0.048776 0.132960 8 8 0 -2.673535 0.147845 0.992638 9 6 0 -1.959552 -0.858840 -1.072366 10 1 0 2.381661 1.621898 -1.111311 11 1 0 1.687066 2.160828 0.431242 12 1 0 0.899946 2.608765 -1.100205 13 1 0 0.338322 0.231527 -1.540436 14 1 0 -0.560020 1.282839 1.101575 15 1 0 -2.953872 -1.305552 -1.038152 16 1 0 -1.847787 -0.302879 -2.010460 17 1 0 -1.207392 -1.656558 -1.070764 18 1 0 2.071732 -1.225306 1.723782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3166954 1.0753619 0.9936870 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.7510546104 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399263722 A.U. after 14 cycles Convg = 0.3829D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003068452 RMS 0.000798071 Step number 34 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00121 0.00243 0.00316 0.00738 Eigenvalues --- 0.02787 0.03919 0.04137 0.04632 0.05530 Eigenvalues --- 0.05580 0.05658 0.06192 0.07156 0.07673 Eigenvalues --- 0.07868 0.15002 0.15803 0.15878 0.16104 Eigenvalues --- 0.16234 0.16356 0.16943 0.17486 0.18724 Eigenvalues --- 0.19775 0.22190 0.24595 0.25763 0.27474 Eigenvalues --- 0.29858 0.31552 0.34523 0.34577 0.34647 Eigenvalues --- 0.34782 0.35007 0.35075 0.36161 0.38323 Eigenvalues --- 0.44330 0.50169 0.54794 0.64044 0.73160 Eigenvalues --- 0.78644 0.97474 1.056311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.372 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23417 -0.23417 Cosine: 0.990 > 0.970 Length: 1.071 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04532673 RMS(Int)= 0.00155397 Iteration 2 RMS(Cart)= 0.00175648 RMS(Int)= 0.00003631 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00003625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90218 0.00043 -0.00030 0.00084 0.00054 2.90272 R2 2.06723 0.00048 -0.00008 0.00032 0.00025 2.06748 R3 2.06896 0.00015 -0.00017 -0.00017 -0.00033 2.06862 R4 2.06677 0.00001 -0.00002 0.00007 0.00005 2.06682 R5 2.89117 0.00122 -0.00062 -0.00054 -0.00117 2.89000 R6 2.76264 -0.00307 0.00143 0.00059 0.00202 2.76466 R7 2.06435 -0.00098 0.00034 0.00052 0.00086 2.06521 R8 2.28840 -0.00051 0.00006 -0.00027 -0.00021 2.28819 R9 2.55322 0.00220 0.00039 0.00281 0.00319 2.55641 R10 1.84539 -0.00055 0.00025 0.00047 0.00072 1.84611 R11 2.62493 -0.00279 0.00073 -0.00185 -0.00112 2.62381 R12 1.92193 -0.00198 0.00032 -0.00041 -0.00009 1.92184 R13 2.30886 -0.00103 0.00002 0.00017 0.00018 2.30904 R14 2.86506 0.00232 -0.00071 0.00086 0.00015 2.86521 R15 2.06092 -0.00011 -0.00006 -0.00037 -0.00043 2.06049 R16 2.07147 -0.00001 0.00007 0.00042 0.00049 2.07196 R17 2.07190 0.00001 0.00002 -0.00076 -0.00074 2.07116 A1 1.92702 0.00068 -0.00021 0.00163 0.00142 1.92844 A2 1.92844 0.00053 -0.00056 -0.00122 -0.00178 1.92666 A3 1.91567 -0.00026 0.00054 0.00056 0.00111 1.91678 A4 1.89234 -0.00058 -0.00002 -0.00080 -0.00082 1.89152 A5 1.90137 -0.00024 -0.00021 -0.00068 -0.00088 1.90048 A6 1.89845 -0.00015 0.00045 0.00048 0.00094 1.89938 A7 1.92155 -0.00007 0.00136 0.00377 0.00511 1.92666 A8 1.91898 0.00058 -0.00178 0.00043 -0.00134 1.91764 A9 1.90796 -0.00008 0.00071 0.00244 0.00313 1.91108 A10 1.96556 -0.00002 -0.00134 -0.00679 -0.00812 1.95743 A11 1.84746 -0.00004 0.00103 0.00146 0.00246 1.84992 A12 1.90037 -0.00040 0.00019 -0.00111 -0.00091 1.89947 A13 2.17967 0.00014 0.00116 0.00354 0.00466 2.18434 A14 1.95138 0.00026 -0.00102 -0.00250 -0.00354 1.94784 A15 2.15200 -0.00040 -0.00008 -0.00089 -0.00100 2.15100 A16 1.86222 -0.00024 0.00043 0.00017 0.00059 1.86282 A17 2.19086 0.00239 -0.00287 0.00458 0.00154 2.19240 A18 2.03455 -0.00166 0.00001 0.00427 0.00409 2.03864 A19 1.95624 -0.00047 -0.00024 0.00701 0.00660 1.96284 A20 2.10349 -0.00086 0.00033 0.00016 0.00048 2.10398 A21 2.03942 0.00085 -0.00145 -0.00257 -0.00402 2.03540 A22 2.13976 0.00002 0.00112 0.00255 0.00367 2.14343 A23 1.88555 -0.00027 0.00073 0.00110 0.00183 1.88738 A24 1.94630 0.00020 -0.00155 -0.00444 -0.00599 1.94031 A25 1.94678 -0.00004 0.00005 0.00032 0.00036 1.94714 A26 1.90451 0.00007 -0.00003 -0.00078 -0.00081 1.90369 A27 1.90435 0.00003 0.00123 0.00436 0.00558 1.90992 A28 1.87582 0.00003 -0.00037 -0.00041 -0.00079 1.87503 D1 0.95176 -0.00003 -0.00127 0.00993 0.00867 0.96043 D2 3.12720 0.00030 -0.00326 0.00421 0.00095 3.12815 D3 -1.07071 0.00011 -0.00367 0.00462 0.00094 -1.06977 D4 -1.14152 -0.00008 -0.00075 0.01067 0.00993 -1.13160 D5 1.03392 0.00024 -0.00274 0.00495 0.00221 1.03612 D6 3.11920 0.00006 -0.00315 0.00536 0.00220 3.12139 D7 3.04807 -0.00006 -0.00131 0.01048 0.00918 3.05725 D8 -1.05967 0.00026 -0.00330 0.00476 0.00146 -1.05822 D9 1.02561 0.00007 -0.00371 0.00517 0.00145 1.02706 D10 -1.84550 0.00005 -0.03019 -0.07987 -0.11008 -1.95558 D11 1.27900 0.00017 -0.02724 -0.07042 -0.09767 1.18133 D12 2.28928 -0.00063 -0.02794 -0.07839 -0.10634 2.18294 D13 -0.86941 -0.00051 -0.02499 -0.06894 -0.09392 -0.96333 D14 0.21467 -0.00011 -0.02809 -0.07421 -0.10230 0.11237 D15 -2.94402 0.00001 -0.02514 -0.06475 -0.08988 -3.03390 D16 2.80058 -0.00024 0.02531 -0.01225 0.01305 2.81363 D17 -0.84920 0.00012 0.01776 0.02677 0.04453 -0.80468 D18 -1.33276 0.00008 0.02480 -0.01185 0.01295 -1.31981 D19 1.30064 0.00043 0.01725 0.02716 0.04443 1.34507 D20 0.71068 -0.00024 0.02540 -0.01481 0.01059 0.72127 D21 -2.93910 0.00011 0.01786 0.02421 0.04207 -2.89703 D22 3.14126 0.00003 -0.00303 -0.00887 -0.01187 3.12939 D23 -0.01711 0.00015 -0.00011 0.00047 0.00034 -0.01677 D24 2.83691 0.00013 -0.00264 0.02994 0.02733 2.86424 D25 -0.33818 0.00010 -0.00249 0.03462 0.03215 -0.30603 D26 0.18422 0.00013 0.00452 -0.00694 -0.00244 0.18178 D27 -2.99087 0.00010 0.00467 -0.00226 0.00238 -2.98849 D28 -3.04033 -0.00018 -0.00980 -0.04924 -0.05904 -3.09936 D29 -0.94752 -0.00015 -0.01029 -0.05217 -0.06247 -1.00999 D30 1.14996 -0.00001 -0.01181 -0.05551 -0.06732 1.08264 D31 0.06701 -0.00023 -0.00967 -0.04450 -0.05416 0.01285 D32 2.15981 -0.00020 -0.01016 -0.04743 -0.05759 2.10222 D33 -2.02589 -0.00006 -0.01167 -0.05078 -0.06245 -2.08833 Item Value Threshold Converged? Maximum Force 0.003068 0.002500 NO RMS Force 0.000798 0.001667 YES Maximum Displacement 0.177014 0.010000 NO RMS Displacement 0.045413 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536054 0.000000 3 C 2.516973 1.529323 0.000000 4 O 3.427834 2.436680 1.210859 0.000000 5 O 2.974305 2.385852 1.352796 2.256582 0.000000 6 N 2.455121 1.462995 2.483247 3.475052 2.850250 7 C 3.775307 2.536533 3.255542 3.971352 3.692204 8 O 4.712768 3.621777 4.232808 4.998659 4.373272 9 C 4.361945 2.950004 3.509132 3.781687 4.347189 10 H 1.094064 2.175554 2.726310 3.338215 3.308248 11 H 1.094668 2.174720 2.803680 3.869574 2.729296 12 H 1.093714 2.166822 3.464888 4.332936 3.976633 13 H 2.162025 1.092860 2.110481 2.530912 3.276424 14 H 2.657908 2.125224 2.914819 4.048271 2.809128 15 H 5.422419 4.018027 4.479856 4.676295 5.214265 16 H 4.210799 2.997836 3.861473 4.096255 4.871564 17 H 4.352363 2.840983 2.945166 2.931424 3.893450 18 H 3.834279 3.222522 1.882912 2.299175 0.976919 6 7 8 9 10 6 N 0.000000 7 C 1.388459 0.000000 8 O 2.268363 1.221894 0.000000 9 C 2.472492 1.516204 2.408237 0.000000 10 H 3.406167 4.650980 5.672055 5.002034 0.000000 11 H 2.708901 4.094672 4.832178 4.962206 1.774932 12 H 2.709917 3.932617 4.811295 4.516338 1.779878 13 H 2.089705 2.734487 3.939693 2.588160 2.512584 14 H 1.016994 2.010254 2.407500 3.357460 3.689077 15 H 3.365103 2.125353 2.517793 1.090364 6.090081 16 H 2.767471 2.168376 3.129080 1.096435 4.774718 17 H 2.801846 2.172924 3.129139 1.096013 4.812680 18 H 3.740731 4.414899 5.049959 4.914583 3.989166 11 12 13 14 15 11 H 0.000000 12 H 1.779672 0.000000 13 H 3.071843 2.486735 0.000000 14 H 2.492534 2.928980 2.981373 0.000000 15 H 5.972713 5.529281 3.671097 4.127382 0.000000 16 H 4.986076 4.162758 2.327120 3.733201 1.781127 17 H 4.965358 4.731162 2.450195 3.691424 1.784724 18 H 3.597792 4.876245 3.979651 3.728377 5.708753 16 17 18 16 H 0.000000 17 H 1.767311 0.000000 18 H 5.511192 4.295197 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458935 1.784622 -0.657103 2 6 0 0.588480 0.523112 -0.555317 3 6 0 1.374438 -0.615385 0.096545 4 8 0 1.731484 -1.626960 -0.465072 5 8 0 1.637039 -0.357766 1.398363 6 7 0 -0.645349 0.827406 0.169545 7 6 0 -1.808042 0.069031 0.140736 8 8 0 -2.676566 0.231482 0.984715 9 6 0 -1.945171 -0.921222 -0.999206 10 1 0 2.391187 1.565035 -1.185935 11 1 0 1.708219 2.157564 0.341431 12 1 0 0.918863 2.565040 -1.200682 13 1 0 0.331365 0.175413 -1.558981 14 1 0 -0.552161 1.363298 1.028854 15 1 0 -2.918084 -1.405835 -0.912690 16 1 0 -1.880854 -0.417688 -1.971054 17 1 0 -1.155606 -1.680817 -0.970100 18 1 0 2.127029 -1.128843 1.744369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3064894 1.0893198 0.9919711 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.1017185788 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399395137 A.U. after 13 cycles Convg = 0.8191D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003300189 RMS 0.000880974 Step number 35 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 3.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00100 0.00256 0.00272 0.00693 Eigenvalues --- 0.02823 0.03933 0.04200 0.04542 0.05482 Eigenvalues --- 0.05571 0.05657 0.06134 0.07197 0.07769 Eigenvalues --- 0.07870 0.14827 0.15777 0.15897 0.16085 Eigenvalues --- 0.16130 0.16343 0.16964 0.17494 0.18729 Eigenvalues --- 0.19704 0.22677 0.23571 0.25687 0.27833 Eigenvalues --- 0.30053 0.32042 0.34409 0.34538 0.34656 Eigenvalues --- 0.34777 0.35008 0.35219 0.36056 0.37743 Eigenvalues --- 0.44867 0.45506 0.50619 0.61816 0.64374 Eigenvalues --- 0.73801 0.97099 1.028701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.44340 -0.44340 Cosine: 0.993 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06022502 RMS(Int)= 0.00176524 Iteration 2 RMS(Cart)= 0.00251418 RMS(Int)= 0.00051344 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00051343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051343 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90272 -0.00009 0.00024 0.00154 0.00178 2.90451 R2 2.06748 0.00044 0.00011 0.00098 0.00109 2.06857 R3 2.06862 0.00013 -0.00015 0.00026 0.00011 2.06873 R4 2.06682 0.00003 0.00002 0.00024 0.00026 2.06708 R5 2.89000 0.00156 -0.00052 0.00338 0.00286 2.89286 R6 2.76466 -0.00330 0.00090 -0.00793 -0.00703 2.75763 R7 2.06521 -0.00125 0.00038 -0.00097 -0.00059 2.06461 R8 2.28819 -0.00029 -0.00009 -0.00100 -0.00110 2.28710 R9 2.55641 0.00119 0.00141 0.00527 0.00668 2.56310 R10 1.84611 -0.00094 0.00032 -0.00027 0.00004 1.84615 R11 2.62381 -0.00223 -0.00050 -0.00882 -0.00932 2.61449 R12 1.92184 -0.00210 -0.00004 -0.00322 -0.00326 1.91858 R13 2.30904 -0.00127 0.00008 0.00009 0.00017 2.30921 R14 2.86521 0.00238 0.00006 0.00609 0.00615 2.87136 R15 2.06049 -0.00001 -0.00019 -0.00049 -0.00069 2.05980 R16 2.07196 0.00007 0.00022 0.00053 0.00075 2.07271 R17 2.07116 -0.00007 -0.00033 -0.00104 -0.00137 2.06980 A1 1.92844 0.00055 0.00063 0.00267 0.00330 1.93174 A2 1.92666 0.00078 -0.00079 0.00282 0.00203 1.92869 A3 1.91678 -0.00040 0.00049 -0.00124 -0.00075 1.91603 A4 1.89152 -0.00062 -0.00036 -0.00274 -0.00311 1.88841 A5 1.90048 -0.00017 -0.00039 -0.00076 -0.00115 1.89933 A6 1.89938 -0.00016 0.00042 -0.00086 -0.00044 1.89894 A7 1.92666 0.00034 0.00226 0.00371 0.00599 1.93265 A8 1.91764 0.00053 -0.00060 0.00779 0.00722 1.92486 A9 1.91108 -0.00026 0.00139 -0.00092 0.00046 1.91154 A10 1.95743 -0.00028 -0.00360 -0.00764 -0.01126 1.94617 A11 1.84992 -0.00011 0.00109 -0.00129 -0.00024 1.84968 A12 1.89947 -0.00026 -0.00040 -0.00205 -0.00248 1.89699 A13 2.18434 -0.00027 0.00207 0.00251 0.00454 2.18887 A14 1.94784 0.00078 -0.00157 -0.00048 -0.00210 1.94574 A15 2.15100 -0.00052 -0.00044 -0.00199 -0.00248 2.14852 A16 1.86282 -0.00040 0.00026 -0.00150 -0.00124 1.86158 A17 2.19240 0.00316 0.00068 0.02822 0.02638 2.21878 A18 2.03864 -0.00206 0.00181 0.00459 0.00374 2.04238 A19 1.96284 -0.00080 0.00292 0.01256 0.01292 1.97576 A20 2.10398 -0.00136 0.00021 -0.00222 -0.00201 2.10197 A21 2.03540 0.00193 -0.00178 0.00265 0.00086 2.03626 A22 2.14343 -0.00058 0.00163 -0.00032 0.00130 2.14473 A23 1.88738 -0.00040 0.00081 -0.00336 -0.00256 1.88482 A24 1.94031 0.00031 -0.00266 -0.00165 -0.00432 1.93599 A25 1.94714 0.00038 0.00016 0.00057 0.00072 1.94786 A26 1.90369 -0.00003 -0.00036 -0.00092 -0.00130 1.90240 A27 1.90992 -0.00022 0.00247 0.00280 0.00527 1.91519 A28 1.87503 -0.00005 -0.00035 0.00264 0.00229 1.87732 D1 0.96043 0.00003 0.00384 0.00881 0.01265 0.97308 D2 3.12815 0.00028 0.00042 0.00709 0.00752 3.13566 D3 -1.06977 0.00012 0.00042 0.00877 0.00919 -1.06058 D4 -1.13160 -0.00005 0.00440 0.00869 0.01309 -1.11851 D5 1.03612 0.00020 0.00098 0.00697 0.00795 1.04408 D6 3.12139 0.00004 0.00097 0.00865 0.00962 3.13102 D7 3.05725 -0.00009 0.00407 0.00877 0.01283 3.07008 D8 -1.05822 0.00016 0.00065 0.00704 0.00770 -1.05052 D9 1.02706 0.00000 0.00064 0.00873 0.00937 1.03642 D10 -1.95558 0.00011 -0.04881 -0.04844 -0.09728 -2.05286 D11 1.18133 0.00030 -0.04330 -0.03847 -0.08178 1.09955 D12 2.18294 -0.00062 -0.04715 -0.05579 -0.10294 2.08001 D13 -0.96333 -0.00044 -0.04164 -0.04582 -0.08743 -1.05076 D14 0.11237 -0.00008 -0.04536 -0.04832 -0.09369 0.01868 D15 -3.03390 0.00010 -0.03985 -0.03835 -0.07819 -3.11209 D16 2.81363 -0.00051 0.00579 -0.11987 -0.11409 2.69954 D17 -0.80468 -0.00011 0.01974 -0.00313 0.01663 -0.78804 D18 -1.31981 0.00012 0.00574 -0.11479 -0.10909 -1.42890 D19 1.34507 0.00052 0.01970 0.00194 0.02164 1.36671 D20 0.72127 -0.00034 0.00470 -0.12217 -0.11747 0.60380 D21 -2.89703 0.00005 0.01865 -0.00543 0.01325 -2.88378 D22 3.12939 -0.00008 -0.00526 -0.00695 -0.01217 3.11722 D23 -0.01677 0.00010 0.00015 0.00282 0.00293 -0.01384 D24 2.86424 0.00013 0.01212 0.07807 0.09053 2.95477 D25 -0.30603 -0.00014 0.01426 0.08241 0.09700 -0.20903 D26 0.18178 0.00010 -0.00108 -0.03226 -0.03368 0.14810 D27 -2.98849 -0.00017 0.00106 -0.02792 -0.02721 -3.01570 D28 -3.09936 0.00004 -0.02618 -0.04518 -0.07137 3.11246 D29 -1.00999 -0.00006 -0.02770 -0.04942 -0.07712 -1.08711 D30 1.08264 0.00034 -0.02985 -0.04681 -0.07666 1.00598 D31 0.01285 -0.00025 -0.02402 -0.04076 -0.06478 -0.05193 D32 2.10222 -0.00035 -0.02554 -0.04500 -0.07053 2.03169 D33 -2.08833 0.00005 -0.02769 -0.04239 -0.07007 -2.15841 Item Value Threshold Converged? Maximum Force 0.003300 0.002500 NO RMS Force 0.000881 0.001667 YES Maximum Displacement 0.177435 0.010000 NO RMS Displacement 0.059834 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536998 0.000000 3 C 2.524225 1.530836 0.000000 4 O 3.472977 2.440377 1.210279 0.000000 5 O 2.936898 2.388280 1.356333 2.257734 0.000000 6 N 2.459088 1.459273 2.472030 3.432052 2.880958 7 C 3.763413 2.545743 3.309869 3.971191 3.827530 8 O 4.695287 3.631290 4.302053 5.011688 4.544445 9 C 4.351858 2.964326 3.575959 3.796320 4.486594 10 H 1.094641 2.179204 2.743542 3.419116 3.261444 11 H 1.094727 2.177071 2.807405 3.906292 2.680798 12 H 1.093853 2.167209 3.470903 4.373021 3.945894 13 H 2.162960 1.092547 2.111382 2.533790 3.281349 14 H 2.660161 2.122823 2.912627 4.018988 2.847508 15 H 5.411565 4.029356 4.540492 4.677286 5.361050 16 H 4.206972 3.033671 3.941141 4.147485 4.995504 17 H 4.335026 2.834377 3.004892 2.936187 4.030619 18 H 3.813639 3.224561 1.885166 2.298741 0.976941 6 7 8 9 10 6 N 0.000000 7 C 1.383526 0.000000 8 O 2.262777 1.221983 0.000000 9 C 2.471840 1.519459 2.412098 0.000000 10 H 3.410031 4.646866 5.665455 4.997808 0.000000 11 H 2.720549 4.103944 4.840800 4.972243 1.773454 12 H 2.712076 3.884267 4.744089 4.470425 1.779729 13 H 2.084441 2.720549 3.924308 2.575051 2.513412 14 H 1.015268 2.012890 2.409999 3.362617 3.694589 15 H 3.361807 2.126035 2.520206 1.090000 6.085338 16 H 2.794967 2.168453 3.109112 1.096832 4.772672 17 H 2.772766 2.175763 3.152330 1.095290 4.804553 18 H 3.753945 4.539861 5.217881 5.053261 3.966312 11 12 13 14 15 11 H 0.000000 12 H 1.779551 0.000000 13 H 3.073643 2.490686 0.000000 14 H 2.506746 2.921725 2.975730 0.000000 15 H 5.981695 5.482669 3.659376 4.129101 0.000000 16 H 4.997331 4.121411 2.350299 3.750425 1.780331 17 H 4.970141 4.681691 2.404758 3.682284 1.787156 18 H 3.567760 4.858126 3.984085 3.750284 5.856418 16 17 18 16 H 0.000000 17 H 1.768529 0.000000 18 H 5.637606 4.438748 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393049 1.775126 -0.748124 2 6 0 0.570002 0.489866 -0.566292 3 6 0 1.412602 -0.604354 0.094139 4 8 0 1.699615 -1.667525 -0.407921 5 8 0 1.801356 -0.246034 1.343185 6 7 0 -0.640554 0.768374 0.199518 7 6 0 -1.828919 0.060531 0.169682 8 8 0 -2.699685 0.277608 0.999072 9 6 0 -1.989823 -0.955174 -0.948892 10 1 0 2.306062 1.572282 -1.316893 11 1 0 1.680593 2.187190 0.224474 12 1 0 0.800658 2.521085 -1.285833 13 1 0 0.282794 0.098671 -1.545137 14 1 0 -0.539173 1.345031 1.028951 15 1 0 -2.954166 -1.446900 -0.821024 16 1 0 -1.966333 -0.464752 -1.929695 17 1 0 -1.188920 -1.702155 -0.933624 18 1 0 2.310612 -0.997433 1.704393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315606 1.0674278 0.9702907 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.8141442120 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399584908 A.U. after 13 cycles Convg = 0.7117D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001920429 RMS 0.000553488 Step number 36 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00145 0.00268 0.00284 0.00686 Eigenvalues --- 0.02816 0.03932 0.04194 0.04364 0.05418 Eigenvalues --- 0.05548 0.05650 0.06083 0.07254 0.07748 Eigenvalues --- 0.07902 0.15030 0.15827 0.15897 0.16008 Eigenvalues --- 0.16134 0.16344 0.16979 0.17494 0.18763 Eigenvalues --- 0.19938 0.21276 0.24495 0.25982 0.28389 Eigenvalues --- 0.29965 0.31161 0.33795 0.34547 0.34670 Eigenvalues --- 0.34791 0.34867 0.35008 0.35495 0.37381 Eigenvalues --- 0.39866 0.45128 0.51164 0.60199 0.64241 Eigenvalues --- 0.73932 0.96929 1.021881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05316 0.02834 -0.08150 Cosine: 0.850 > 0.500 Length: 1.177 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05557534 RMS(Int)= 0.00113835 Iteration 2 RMS(Cart)= 0.00152060 RMS(Int)= 0.00008313 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00008313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008313 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90451 -0.00097 0.00014 -0.00496 -0.00482 2.89968 R2 2.06857 0.00012 0.00008 0.00067 0.00075 2.06932 R3 2.06873 -0.00004 -0.00002 0.00011 0.00009 2.06882 R4 2.06708 0.00002 0.00002 0.00031 0.00033 2.06741 R5 2.89286 0.00082 0.00006 0.00503 0.00509 2.89795 R6 2.75763 -0.00192 -0.00021 -0.00523 -0.00544 2.75218 R7 2.06461 -0.00114 0.00004 -0.00262 -0.00258 2.06203 R8 2.28710 0.00002 -0.00008 -0.00000 -0.00008 2.28702 R9 2.56310 -0.00104 0.00062 -0.00031 0.00030 2.56340 R10 1.84615 -0.00099 0.00006 -0.00098 -0.00092 1.84523 R11 2.61449 -0.00054 -0.00059 -0.00111 -0.00170 2.61278 R12 1.91858 -0.00097 -0.00018 -0.00159 -0.00178 1.91680 R13 2.30921 -0.00078 0.00002 -0.00109 -0.00107 2.30815 R14 2.87136 0.00093 0.00034 0.00510 0.00544 2.87680 R15 2.05980 0.00018 -0.00007 0.00023 0.00016 2.05996 R16 2.07271 -0.00001 0.00008 -0.00009 -0.00001 2.07271 R17 2.06980 0.00015 -0.00013 0.00060 0.00046 2.07026 A1 1.93174 -0.00001 0.00029 0.00082 0.00111 1.93284 A2 1.92869 0.00061 -0.00004 0.00590 0.00586 1.93456 A3 1.91603 -0.00027 0.00005 -0.00208 -0.00203 1.91400 A4 1.88841 -0.00027 -0.00023 -0.00375 -0.00398 1.88442 A5 1.89933 0.00001 -0.00013 -0.00211 -0.00225 1.89708 A6 1.89894 -0.00008 0.00005 0.00111 0.00116 1.90010 A7 1.93265 0.00107 0.00073 0.01366 0.01440 1.94705 A8 1.92486 0.00007 0.00027 0.00165 0.00194 1.92679 A9 1.91154 -0.00031 0.00028 -0.00170 -0.00141 1.91014 A10 1.94617 -0.00062 -0.00126 -0.00543 -0.00675 1.93943 A11 1.84968 -0.00037 0.00019 -0.00639 -0.00624 1.84344 A12 1.89699 0.00012 -0.00021 -0.00237 -0.00261 1.89437 A13 2.18887 -0.00075 0.00062 -0.00104 -0.00048 2.18840 A14 1.94574 0.00084 -0.00040 0.00175 0.00129 1.94703 A15 2.14852 -0.00009 -0.00021 -0.00086 -0.00113 2.14738 A16 1.86158 -0.00052 -0.00002 -0.00313 -0.00315 1.85843 A17 2.21878 0.00110 0.00153 0.00731 0.00843 2.22721 A18 2.04238 -0.00062 0.00053 -0.00125 -0.00114 2.04124 A19 1.97576 -0.00046 0.00122 0.00095 0.00176 1.97752 A20 2.10197 -0.00073 -0.00007 -0.00259 -0.00266 2.09931 A21 2.03626 0.00164 -0.00028 0.00490 0.00462 2.04088 A22 2.14473 -0.00092 0.00037 -0.00231 -0.00195 2.14279 A23 1.88482 -0.00022 0.00001 -0.00282 -0.00281 1.88201 A24 1.93599 0.00040 -0.00072 0.00417 0.00344 1.93944 A25 1.94786 0.00060 0.00007 0.00015 0.00022 1.94808 A26 1.90240 -0.00020 -0.00014 0.00014 0.00000 1.90240 A27 1.91519 -0.00046 0.00073 -0.00344 -0.00271 1.91249 A28 1.87732 -0.00013 0.00006 0.00175 0.00180 1.87912 D1 0.97308 0.00010 0.00138 0.01782 0.01918 0.99226 D2 3.13566 0.00011 0.00048 0.02160 0.02210 -3.12542 D3 -1.06058 0.00011 0.00057 0.01863 0.01919 -1.04139 D4 -1.11851 0.00004 0.00150 0.01814 0.01963 -1.09888 D5 1.04408 0.00006 0.00060 0.02192 0.02254 1.06662 D6 3.13102 0.00006 0.00069 0.01895 0.01964 -3.13253 D7 3.07008 -0.00007 0.00143 0.01437 0.01578 3.08586 D8 -1.05052 -0.00006 0.00053 0.01815 0.01870 -1.03182 D9 1.03642 -0.00006 0.00062 0.01518 0.01579 1.05222 D10 -2.05286 0.00006 -0.01414 -0.07446 -0.08861 -2.14147 D11 1.09955 0.00010 -0.01231 -0.05850 -0.07081 1.02874 D12 2.08001 -0.00036 -0.01414 -0.08254 -0.09666 1.98335 D13 -1.05076 -0.00032 -0.01230 -0.06659 -0.07886 -1.12962 D14 0.01868 0.00004 -0.01332 -0.07296 -0.08631 -0.06763 D15 -3.11209 0.00009 -0.01148 -0.05701 -0.06851 3.10258 D16 2.69954 -0.00032 -0.00500 0.05296 0.04797 2.74751 D17 -0.78804 -0.00036 0.00451 0.07834 0.08286 -0.70518 D18 -1.42890 0.00068 -0.00474 0.06786 0.06311 -1.36579 D19 1.36671 0.00064 0.00477 0.09325 0.09800 1.46470 D20 0.60380 -0.00006 -0.00538 0.05552 0.05015 0.65395 D21 -2.88378 -0.00010 0.00413 0.08090 0.08504 -2.79874 D22 3.11722 -0.00014 -0.00161 -0.01388 -0.01548 3.10174 D23 -0.01384 -0.00009 0.00018 0.00164 0.00182 -0.01202 D24 2.95477 0.00001 0.00704 0.00725 0.01434 2.96911 D25 -0.20903 -0.00020 0.00778 0.00706 0.01489 -0.19413 D26 0.14810 0.00010 -0.00199 -0.01690 -0.01894 0.12916 D27 -3.01570 -0.00012 -0.00125 -0.01708 -0.01839 -3.03409 D28 3.11246 0.00008 -0.00861 0.03095 0.02234 3.13480 D29 -1.08711 -0.00007 -0.00919 0.03181 0.02262 -1.06449 D30 1.00598 0.00043 -0.00956 0.03695 0.02739 1.03337 D31 -0.05193 -0.00013 -0.00786 0.03076 0.02290 -0.02903 D32 2.03169 -0.00029 -0.00844 0.03162 0.02317 2.05486 D33 -2.15841 0.00021 -0.00881 0.03676 0.02795 -2.13046 Item Value Threshold Converged? Maximum Force 0.001920 0.002500 YES RMS Force 0.000553 0.001667 YES Maximum Displacement 0.153398 0.010000 NO RMS Displacement 0.055894 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534446 0.000000 3 C 2.536827 1.533528 0.000000 4 O 3.515849 2.442509 1.210238 0.000000 5 O 2.916940 2.391741 1.356493 2.257150 0.000000 6 N 2.456287 1.456393 2.466244 3.392195 2.917270 7 C 3.770197 2.547651 3.278173 3.879876 3.844787 8 O 4.689977 3.630159 4.282196 4.930466 4.581878 9 C 4.385611 2.977874 3.516348 3.655270 4.465516 10 H 1.095038 2.178050 2.768518 3.498602 3.236757 11 H 1.094772 2.179086 2.818088 3.942502 2.657498 12 H 1.094027 2.163611 3.480118 4.408428 3.929768 13 H 2.158675 1.091182 2.107980 2.529935 3.279446 14 H 2.629213 2.118766 2.946974 4.025947 2.939100 15 H 5.440302 4.043424 4.491063 4.542950 5.351610 16 H 4.245160 3.028130 3.859666 3.983652 4.957493 17 H 4.389665 2.876922 2.950141 2.793778 3.992012 18 H 3.809003 3.225889 1.882829 2.294644 0.976453 6 7 8 9 10 6 N 0.000000 7 C 1.382626 0.000000 8 O 2.259785 1.221419 0.000000 9 C 2.477089 1.522338 2.412964 0.000000 10 H 3.407625 4.651907 5.661617 5.026025 0.000000 11 H 2.733723 4.116058 4.844326 4.998506 1.771251 12 H 2.700027 3.895940 4.733341 4.531578 1.778760 13 H 2.079028 2.734703 3.932707 2.618104 2.503339 14 H 1.014329 2.012495 2.406357 3.367782 3.675371 15 H 3.364061 2.126525 2.517500 1.090084 6.111868 16 H 2.795395 2.173459 3.119208 1.096829 4.793602 17 H 2.790177 2.178647 3.145742 1.095535 4.861977 18 H 3.771577 4.526313 5.226099 4.990166 3.966647 11 12 13 14 15 11 H 0.000000 12 H 1.780468 0.000000 13 H 3.072810 2.490616 0.000000 14 H 2.502313 2.852931 2.961650 0.000000 15 H 6.003471 5.533916 3.701706 4.131084 0.000000 16 H 5.036265 4.202628 2.351850 3.749243 1.780396 17 H 4.999856 4.766821 2.505443 3.700517 1.785722 18 H 3.560965 4.853239 3.979202 3.830480 5.802951 16 17 18 16 H 0.000000 17 H 1.769890 0.000000 18 H 5.559040 4.351258 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434135 1.772066 -0.737576 2 6 0 0.586624 0.503351 -0.574449 3 6 0 1.383825 -0.625136 0.090904 4 8 0 1.572577 -1.723021 -0.382060 5 8 0 1.837159 -0.259812 1.316098 6 7 0 -0.629128 0.797495 0.171547 7 6 0 -1.815191 0.086946 0.166104 8 8 0 -2.691822 0.345586 0.976343 9 6 0 -1.970230 -0.987870 -0.900782 10 1 0 2.342116 1.560747 -1.312052 11 1 0 1.735883 2.167009 0.237870 12 1 0 0.855372 2.536125 -1.264968 13 1 0 0.306643 0.124534 -1.558718 14 1 0 -0.542706 1.428006 0.961388 15 1 0 -2.946180 -1.454225 -0.765435 16 1 0 -1.917425 -0.555916 -1.907589 17 1 0 -1.185909 -1.748880 -0.823971 18 1 0 2.297805 -1.038032 1.684392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3102893 1.0908585 0.9703767 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.3580158268 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399615082 A.U. after 13 cycles Convg = 0.4835D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001202731 RMS 0.000308946 Step number 37 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.98D-01 RLast= 2.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00208 0.00255 0.00286 0.00785 Eigenvalues --- 0.02871 0.03911 0.04174 0.04453 0.05308 Eigenvalues --- 0.05516 0.05639 0.06138 0.07321 0.07693 Eigenvalues --- 0.07907 0.15041 0.15681 0.15852 0.15987 Eigenvalues --- 0.16141 0.16348 0.16975 0.17480 0.18723 Eigenvalues --- 0.19012 0.19975 0.24705 0.26001 0.27636 Eigenvalues --- 0.29693 0.30999 0.34144 0.34548 0.34669 Eigenvalues --- 0.34750 0.34859 0.35009 0.35786 0.37811 Eigenvalues --- 0.39141 0.45153 0.51376 0.59496 0.64308 Eigenvalues --- 0.73809 0.96932 1.020331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.324 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.56529 0.43471 Cosine: 0.949 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04222673 RMS(Int)= 0.00041847 Iteration 2 RMS(Cart)= 0.00073973 RMS(Int)= 0.00001454 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001454 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89968 -0.00076 0.00210 -0.00351 -0.00142 2.89827 R2 2.06932 -0.00017 -0.00033 0.00004 -0.00029 2.06903 R3 2.06882 -0.00008 -0.00004 -0.00013 -0.00017 2.06865 R4 2.06741 0.00000 -0.00014 -0.00006 -0.00021 2.06721 R5 2.89795 0.00012 -0.00221 0.00352 0.00131 2.89926 R6 2.75218 0.00016 0.00237 -0.00390 -0.00153 2.75065 R7 2.06203 0.00052 0.00112 -0.00054 0.00058 2.06262 R8 2.28702 0.00038 0.00003 0.00032 0.00036 2.28738 R9 2.56340 -0.00120 -0.00013 -0.00179 -0.00192 2.56148 R10 1.84523 -0.00041 0.00040 -0.00059 -0.00019 1.84504 R11 2.61278 -0.00034 0.00074 -0.00349 -0.00275 2.61004 R12 1.91680 -0.00023 0.00077 -0.00186 -0.00109 1.91572 R13 2.30815 0.00036 0.00046 -0.00016 0.00031 2.30845 R14 2.87680 -0.00097 -0.00237 0.00180 -0.00056 2.87624 R15 2.05996 0.00018 -0.00007 0.00038 0.00031 2.06027 R16 2.07271 -0.00009 0.00000 -0.00034 -0.00034 2.07237 R17 2.07026 -0.00010 -0.00020 -0.00005 -0.00025 2.07001 A1 1.93284 -0.00027 -0.00048 -0.00115 -0.00163 1.93121 A2 1.93456 0.00003 -0.00255 0.00316 0.00061 1.93517 A3 1.91400 0.00002 0.00088 -0.00009 0.00079 1.91479 A4 1.88442 0.00016 0.00173 -0.00099 0.00074 1.88517 A5 1.89708 0.00007 0.00098 -0.00064 0.00034 1.89743 A6 1.90010 -0.00001 -0.00050 -0.00036 -0.00086 1.89924 A7 1.94705 0.00030 -0.00626 0.00522 -0.00105 1.94600 A8 1.92679 -0.00021 -0.00084 0.00263 0.00178 1.92858 A9 1.91014 -0.00011 0.00061 -0.00090 -0.00031 1.90983 A10 1.93943 -0.00025 0.00293 -0.00489 -0.00193 1.93749 A11 1.84344 -0.00004 0.00271 -0.00450 -0.00177 1.84166 A12 1.89437 0.00032 0.00114 0.00212 0.00327 1.89764 A13 2.18840 -0.00077 0.00021 -0.00359 -0.00337 2.18503 A14 1.94703 0.00090 -0.00056 0.00357 0.00302 1.95006 A15 2.14738 -0.00013 0.00049 -0.00004 0.00047 2.14786 A16 1.85843 -0.00001 0.00137 -0.00081 0.00056 1.85899 A17 2.22721 -0.00016 -0.00367 0.00770 0.00410 2.23132 A18 2.04124 0.00031 0.00050 -0.00097 -0.00040 2.04083 A19 1.97752 -0.00019 -0.00077 -0.00097 -0.00167 1.97585 A20 2.09931 0.00029 0.00116 -0.00072 0.00043 2.09974 A21 2.04088 -0.00030 -0.00201 0.00263 0.00062 2.04150 A22 2.14279 0.00001 0.00085 -0.00197 -0.00112 2.14166 A23 1.88201 -0.00011 0.00122 -0.00228 -0.00106 1.88095 A24 1.93944 0.00007 -0.00150 -0.00002 -0.00152 1.93792 A25 1.94808 0.00029 -0.00009 0.00257 0.00248 1.95056 A26 1.90240 -0.00003 -0.00000 -0.00120 -0.00120 1.90119 A27 1.91249 -0.00001 0.00118 -0.00075 0.00043 1.91292 A28 1.87912 -0.00021 -0.00078 0.00159 0.00081 1.87992 D1 0.99226 0.00013 -0.00834 0.00136 -0.00697 0.98529 D2 -3.12542 -0.00013 -0.00961 0.00069 -0.00892 -3.13435 D3 -1.04139 0.00006 -0.00834 0.00436 -0.00398 -1.04537 D4 -1.09888 0.00008 -0.00853 0.00130 -0.00723 -1.10611 D5 1.06662 -0.00017 -0.00980 0.00063 -0.00918 1.05744 D6 -3.13253 0.00002 -0.00854 0.00429 -0.00424 -3.13677 D7 3.08586 0.00006 -0.00686 -0.00021 -0.00706 3.07880 D8 -1.03182 -0.00020 -0.00813 -0.00088 -0.00901 -1.04084 D9 1.05222 -0.00001 -0.00687 0.00279 -0.00408 1.04814 D10 -2.14147 0.00002 0.03852 -0.01602 0.02250 -2.11897 D11 1.02874 -0.00022 0.03078 -0.01358 0.01720 1.04595 D12 1.98335 0.00025 0.04202 -0.01964 0.02236 2.00571 D13 -1.12962 0.00002 0.03428 -0.01721 0.01707 -1.11256 D14 -0.06763 0.00003 0.03752 -0.01703 0.02050 -0.04713 D15 3.10258 -0.00021 0.02978 -0.01459 0.01520 3.11779 D16 2.74751 -0.00024 -0.02085 -0.03876 -0.05962 2.68789 D17 -0.70518 -0.00040 -0.03602 -0.01558 -0.05160 -0.75678 D18 -1.36579 -0.00018 -0.02743 -0.03364 -0.06107 -1.42686 D19 1.46470 -0.00033 -0.04260 -0.01046 -0.05305 1.41165 D20 0.65395 -0.00018 -0.02180 -0.04056 -0.06237 0.59158 D21 -2.79874 -0.00033 -0.03697 -0.01738 -0.05435 -2.85309 D22 3.10174 -0.00003 0.00673 -0.00557 0.00117 3.10290 D23 -0.01202 -0.00024 -0.00079 -0.00313 -0.00392 -0.01594 D24 2.96911 -0.00019 -0.00624 0.01704 0.01079 2.97991 D25 -0.19413 -0.00037 -0.00647 0.01385 0.00736 -0.18677 D26 0.12916 -0.00012 0.00823 -0.00537 0.00288 0.13204 D27 -3.03409 -0.00029 0.00799 -0.00856 -0.00055 -3.03464 D28 3.13480 0.00008 -0.00971 -0.02506 -0.03478 3.10002 D29 -1.06449 0.00002 -0.00983 -0.02796 -0.03779 -1.10229 D30 1.03337 -0.00001 -0.01191 -0.02422 -0.03612 0.99725 D31 -0.02903 -0.00010 -0.00996 -0.02832 -0.03828 -0.06731 D32 2.05486 -0.00016 -0.01007 -0.03122 -0.04129 2.01357 D33 -2.13046 -0.00019 -0.01215 -0.02748 -0.03962 -2.17009 Item Value Threshold Converged? Maximum Force 0.001203 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.124075 0.010000 NO RMS Displacement 0.042218 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533697 0.000000 3 C 2.535878 1.534222 0.000000 4 O 3.505961 2.441216 1.210427 0.000000 5 O 2.927676 2.393957 1.355478 2.256694 0.000000 6 N 2.456524 1.455582 2.464527 3.397109 2.908802 7 C 3.759777 2.548183 3.306436 3.922830 3.869391 8 O 4.683560 3.630724 4.303820 4.967866 4.599618 9 C 4.365148 2.980807 3.575823 3.742672 4.522580 10 H 1.094885 2.176096 2.762535 3.478168 3.245188 11 H 1.094684 2.178798 2.820575 3.938583 2.673760 12 H 1.093918 2.163452 3.479680 4.398703 3.940466 13 H 2.158020 1.091489 2.107444 2.525107 3.280149 14 H 2.646520 2.117326 2.921148 4.005484 2.898480 15 H 5.421992 4.043838 4.538907 4.619227 5.398237 16 H 4.231679 3.057491 3.947092 4.107891 5.029798 17 H 4.357264 2.858875 3.009367 2.881911 4.064645 18 H 3.816620 3.227704 1.882255 2.294733 0.976354 6 7 8 9 10 6 N 0.000000 7 C 1.381172 0.000000 8 O 2.258915 1.221581 0.000000 9 C 2.476082 1.522041 2.412105 0.000000 10 H 3.406608 4.643328 5.656077 5.009571 0.000000 11 H 2.730829 4.111707 4.842190 4.991930 1.771534 12 H 2.705438 3.872828 4.718288 4.481199 1.778766 13 H 2.080921 2.725248 3.925983 2.597856 2.502517 14 H 1.013754 2.009691 2.403805 3.365571 3.685831 15 H 3.362030 2.125598 2.515868 1.090249 6.096380 16 H 2.808387 2.171973 3.104885 1.096649 4.791643 17 H 2.777875 2.180047 3.157533 1.095402 4.828046 18 H 3.765703 4.561089 5.254307 5.066751 3.970360 11 12 13 14 15 11 H 0.000000 12 H 1.779761 0.000000 13 H 3.072599 2.488946 0.000000 14 H 2.510615 2.892900 2.967779 0.000000 15 H 5.997215 5.490056 3.683617 4.126479 0.000000 16 H 5.028336 4.146983 2.379298 3.757213 1.779620 17 H 4.995109 4.702312 2.436678 3.692033 1.786019 18 H 3.575001 4.861182 3.978645 3.789111 5.869471 16 17 18 16 H 0.000000 17 H 1.770159 0.000000 18 H 5.652054 4.449666 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391305 1.778549 -0.756085 2 6 0 0.574656 0.494001 -0.568338 3 6 0 1.409949 -0.612217 0.089237 4 8 0 1.629843 -1.700401 -0.393085 5 8 0 1.862501 -0.239950 1.311503 6 7 0 -0.631205 0.764427 0.200744 7 6 0 -1.824322 0.069010 0.178335 8 8 0 -2.693666 0.309684 1.002093 9 6 0 -2.000733 -0.963678 -0.925767 10 1 0 2.295387 1.579356 -1.340662 11 1 0 1.697328 2.191053 0.210623 12 1 0 0.789579 2.524493 -1.283485 13 1 0 0.286605 0.100968 -1.545017 14 1 0 -0.533315 1.363748 1.012489 15 1 0 -2.966406 -1.447578 -0.777579 16 1 0 -1.988614 -0.489009 -1.914292 17 1 0 -1.205643 -1.716953 -0.908024 18 1 0 2.348973 -1.005714 1.672359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3248268 1.0724645 0.9657610 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.7388393915 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399662487 A.U. after 12 cycles Convg = 0.7712D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000834840 RMS 0.000207343 Step number 38 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.99D-01 RLast= 1.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00227 0.00267 0.00352 0.00781 Eigenvalues --- 0.02748 0.03871 0.04201 0.04492 0.05277 Eigenvalues --- 0.05522 0.05633 0.06198 0.07353 0.07641 Eigenvalues --- 0.07915 0.15288 0.15738 0.15854 0.16071 Eigenvalues --- 0.16139 0.16396 0.16982 0.17291 0.18643 Eigenvalues --- 0.19367 0.20497 0.24379 0.25836 0.27560 Eigenvalues --- 0.30017 0.31804 0.34427 0.34543 0.34638 Eigenvalues --- 0.34826 0.34992 0.35166 0.35988 0.38153 Eigenvalues --- 0.40146 0.45176 0.51251 0.59262 0.64345 Eigenvalues --- 0.73501 0.97080 1.022631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.216 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79825 0.13599 0.06576 Cosine: 0.980 > 0.500 Length: 1.012 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00849968 RMS(Int)= 0.00005061 Iteration 2 RMS(Cart)= 0.00005701 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89827 -0.00010 0.00060 -0.00166 -0.00106 2.89721 R2 2.06903 0.00002 0.00001 0.00003 0.00003 2.06907 R3 2.06865 0.00001 0.00003 -0.00010 -0.00008 2.06858 R4 2.06721 0.00006 0.00002 0.00001 0.00003 2.06723 R5 2.89926 -0.00043 -0.00060 0.00040 -0.00020 2.89906 R6 2.75065 0.00032 0.00067 0.00080 0.00146 2.75211 R7 2.06262 -0.00002 0.00005 0.00020 0.00025 2.06287 R8 2.28738 0.00014 -0.00007 0.00028 0.00022 2.28759 R9 2.56148 -0.00067 0.00037 -0.00104 -0.00068 2.56080 R10 1.84504 -0.00033 0.00010 -0.00029 -0.00019 1.84485 R11 2.61004 0.00044 0.00067 0.00080 0.00147 2.61151 R12 1.91572 0.00035 0.00034 -0.00002 0.00031 1.91603 R13 2.30845 0.00033 0.00001 -0.00010 -0.00009 2.30836 R14 2.87624 -0.00061 -0.00024 -0.00081 -0.00105 2.87519 R15 2.06027 0.00007 -0.00007 0.00026 0.00019 2.06046 R16 2.07237 0.00010 0.00007 -0.00010 -0.00003 2.07234 R17 2.07001 0.00002 0.00002 0.00010 0.00012 2.07013 A1 1.93121 0.00002 0.00026 -0.00007 0.00019 1.93140 A2 1.93517 -0.00000 -0.00051 0.00065 0.00014 1.93531 A3 1.91479 -0.00007 -0.00003 0.00004 0.00001 1.91480 A4 1.88517 0.00003 0.00011 -0.00000 0.00011 1.88528 A5 1.89743 0.00000 0.00008 -0.00054 -0.00046 1.89696 A6 1.89924 0.00002 0.00010 -0.00010 -0.00000 1.89924 A7 1.94600 0.00025 -0.00074 0.00315 0.00242 1.94842 A8 1.92858 0.00001 -0.00049 -0.00006 -0.00055 1.92803 A9 1.90983 0.00001 0.00015 0.00124 0.00140 1.91123 A10 1.93749 -0.00018 0.00083 -0.00284 -0.00200 1.93549 A11 1.84166 -0.00005 0.00077 -0.00144 -0.00068 1.84099 A12 1.89764 -0.00006 -0.00049 -0.00012 -0.00060 1.89704 A13 2.18503 -0.00020 0.00071 -0.00094 -0.00023 2.18480 A14 1.95006 0.00012 -0.00069 0.00061 -0.00009 1.94997 A15 2.14786 0.00009 -0.00002 0.00029 0.00027 2.14813 A16 1.85899 -0.00010 0.00009 0.00008 0.00017 1.85916 A17 2.23132 -0.00083 -0.00138 -0.00253 -0.00392 2.22739 A18 2.04083 0.00053 0.00016 0.00049 0.00063 2.04147 A19 1.97585 0.00025 0.00022 -0.00053 -0.00032 1.97553 A20 2.09974 0.00026 0.00009 0.00037 0.00046 2.10020 A21 2.04150 -0.00031 -0.00043 -0.00053 -0.00096 2.04053 A22 2.14166 0.00005 0.00035 0.00014 0.00049 2.14216 A23 1.88095 0.00004 0.00040 0.00009 0.00049 1.88144 A24 1.93792 0.00001 0.00008 0.00041 0.00049 1.93841 A25 1.95056 0.00020 -0.00051 0.00015 -0.00036 1.95020 A26 1.90119 -0.00005 0.00024 -0.00017 0.00007 1.90127 A27 1.91292 -0.00011 0.00009 -0.00049 -0.00040 1.91252 A28 1.87992 -0.00010 -0.00028 -0.00001 -0.00029 1.87963 D1 0.98529 0.00007 0.00014 0.00184 0.00199 0.98728 D2 -3.13435 0.00003 0.00035 0.00039 0.00073 -3.13361 D3 -1.04537 -0.00002 -0.00046 0.00099 0.00053 -1.04484 D4 -1.10611 0.00003 0.00017 0.00146 0.00163 -1.10448 D5 1.05744 -0.00001 0.00037 0.00001 0.00038 1.05782 D6 -3.13677 -0.00007 -0.00044 0.00061 0.00017 -3.13660 D7 3.07880 0.00005 0.00039 0.00115 0.00154 3.08034 D8 -1.04084 0.00000 0.00059 -0.00030 0.00028 -1.04055 D9 1.04814 -0.00005 -0.00022 0.00030 0.00008 1.04822 D10 -2.11897 -0.00005 0.00129 -0.01837 -0.01708 -2.13605 D11 1.04595 -0.00009 0.00119 -0.01642 -0.01524 1.03071 D12 2.00571 -0.00012 0.00184 -0.01851 -0.01666 1.98905 D13 -1.11256 -0.00016 0.00174 -0.01656 -0.01482 -1.12737 D14 -0.04713 0.00007 0.00154 -0.01607 -0.01453 -0.06166 D15 3.11779 0.00003 0.00144 -0.01412 -0.01268 3.10511 D16 2.68789 0.00000 0.00887 0.00443 0.01330 2.70119 D17 -0.75678 -0.00015 0.00496 -0.00639 -0.00143 -0.75821 D18 -1.42686 0.00021 0.00817 0.00642 0.01459 -1.41227 D19 1.41165 0.00006 0.00426 -0.00440 -0.00014 1.41152 D20 0.59158 0.00001 0.00928 0.00301 0.01230 0.60388 D21 -2.85309 -0.00014 0.00537 -0.00780 -0.00243 -2.85552 D22 3.10290 -0.00007 0.00078 -0.00523 -0.00444 3.09846 D23 -0.01594 -0.00011 0.00067 -0.00331 -0.00263 -0.01858 D24 2.97991 -0.00012 -0.00312 -0.00622 -0.00934 2.97056 D25 -0.18677 -0.00012 -0.00246 -0.00734 -0.00980 -0.19657 D26 0.13204 -0.00002 0.00066 0.00409 0.00476 0.13679 D27 -3.03464 -0.00002 0.00132 0.00298 0.00430 -3.03034 D28 3.10002 0.00003 0.00555 -0.00131 0.00423 3.10426 D29 -1.10229 -0.00000 0.00614 -0.00123 0.00491 -1.09738 D30 0.99725 0.00002 0.00549 -0.00086 0.00463 1.00188 D31 -0.06731 0.00004 0.00622 -0.00246 0.00376 -0.06355 D32 2.01357 0.00001 0.00681 -0.00237 0.00443 2.01800 D33 -2.17009 0.00003 0.00616 -0.00200 0.00416 -2.16593 Item Value Threshold Converged? Maximum Force 0.000835 0.002500 YES RMS Force 0.000207 0.001667 YES Maximum Displacement 0.042760 0.010000 NO RMS Displacement 0.008512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533136 0.000000 3 C 2.537413 1.534118 0.000000 4 O 3.513241 2.441077 1.210541 0.000000 5 O 2.921632 2.393513 1.355120 2.256638 0.000000 6 N 2.456221 1.456356 2.463376 3.389936 2.914620 7 C 3.761493 2.547128 3.295898 3.899912 3.869097 8 O 4.686931 3.630256 4.292368 4.941924 4.599440 9 C 4.364219 2.976756 3.560694 3.712434 4.517177 10 H 1.094903 2.175752 2.765692 3.491821 3.236492 11 H 1.094644 2.178373 2.821933 3.944990 2.667317 12 H 1.093933 2.162977 3.480728 4.404413 3.935831 13 H 2.158647 1.091623 2.106930 2.524495 3.279296 14 H 2.647350 2.118552 2.920245 3.999125 2.904553 15 H 5.421842 4.040238 4.522811 4.584866 5.393217 16 H 4.231863 3.053026 3.934073 4.083188 5.024176 17 H 4.353032 2.853665 2.991434 2.846975 4.055794 18 H 3.814212 3.227226 1.881987 2.294866 0.976254 6 7 8 9 10 6 N 0.000000 7 C 1.381950 0.000000 8 O 2.259856 1.221531 0.000000 9 C 2.475520 1.521484 2.411879 0.000000 10 H 3.406676 4.644154 5.658308 5.007337 0.000000 11 H 2.730495 4.112355 4.844546 4.989742 1.771586 12 H 2.704716 3.878367 4.726475 4.485187 1.778497 13 H 2.081257 2.724959 3.926080 2.594788 2.503258 14 H 1.013921 2.010307 2.405038 3.364956 3.686870 15 H 3.362291 2.125545 2.516223 1.090347 6.094488 16 H 2.805934 2.171822 3.106317 1.096634 4.790772 17 H 2.778383 2.179347 3.155969 1.095466 4.822138 18 H 3.767498 4.553301 5.244558 5.054163 3.967540 11 12 13 14 15 11 H 0.000000 12 H 1.779740 0.000000 13 H 3.073063 2.489750 0.000000 14 H 2.511296 2.893508 2.968763 0.000000 15 H 5.995954 5.495426 3.680450 4.126920 0.000000 16 H 5.027751 4.152109 2.374433 3.756191 1.779732 17 H 4.989094 4.702936 2.433921 3.690923 1.785900 18 H 3.572314 4.859116 3.977887 3.790559 5.855415 16 17 18 16 H 0.000000 17 H 1.770010 0.000000 18 H 5.641124 4.433885 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403047 1.777149 -0.749426 2 6 0 0.577741 0.497792 -0.568805 3 6 0 1.400677 -0.618283 0.087452 4 8 0 1.598943 -1.712300 -0.391323 5 8 0 1.867284 -0.248009 1.304631 6 7 0 -0.628415 0.774024 0.199216 7 6 0 -1.820236 0.074793 0.178616 8 8 0 -2.688252 0.310738 1.005063 9 6 0 -1.995597 -0.954854 -0.927725 10 1 0 2.306765 1.574668 -1.333471 11 1 0 1.710065 2.183529 0.219512 12 1 0 0.807376 2.529363 -1.274819 13 1 0 0.288295 0.109602 -1.547156 14 1 0 -0.528343 1.368527 1.014438 15 1 0 -2.961147 -1.439859 -0.781642 16 1 0 -1.982555 -0.478304 -1.915315 17 1 0 -1.200219 -1.707938 -0.910882 18 1 0 2.341070 -1.020768 1.667181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3201382 1.0780240 0.9682505 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.9915136463 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399677039 A.U. after 11 cycles Convg = 0.8194D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000419300 RMS 0.000119147 Step number 39 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 4.85D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00190 0.00267 0.00329 0.00562 Eigenvalues --- 0.02561 0.03847 0.04202 0.04470 0.05334 Eigenvalues --- 0.05518 0.05638 0.05951 0.07408 0.07636 Eigenvalues --- 0.07964 0.15049 0.15710 0.15855 0.16066 Eigenvalues --- 0.16153 0.16348 0.16690 0.17019 0.18473 Eigenvalues --- 0.19325 0.20624 0.22552 0.25838 0.27584 Eigenvalues --- 0.30439 0.32437 0.33637 0.34527 0.34624 Eigenvalues --- 0.34839 0.34918 0.35033 0.35557 0.36976 Eigenvalues --- 0.41290 0.45468 0.51458 0.59623 0.64356 Eigenvalues --- 0.72426 0.96858 1.021301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.372 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.17229 -1.04481 -0.05837 -0.06911 Cosine: 0.939 > 0.500 Length: 1.101 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01016773 RMS(Int)= 0.00010023 Iteration 2 RMS(Cart)= 0.00010836 RMS(Int)= 0.00002387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89721 0.00002 -0.00176 0.00010 -0.00166 2.89555 R2 2.06907 0.00002 0.00005 -0.00002 0.00003 2.06910 R3 2.06858 0.00001 -0.00011 0.00005 -0.00006 2.06852 R4 2.06723 0.00005 0.00003 0.00010 0.00013 2.06737 R5 2.89906 -0.00030 0.00029 -0.00028 0.00000 2.89907 R6 2.75211 0.00016 0.00114 0.00062 0.00177 2.75388 R7 2.06287 -0.00013 0.00019 -0.00012 0.00007 2.06294 R8 2.28759 0.00008 0.00029 0.00012 0.00041 2.28800 R9 2.56080 -0.00042 -0.00102 -0.00051 -0.00153 2.55927 R10 1.84485 -0.00021 -0.00031 -0.00012 -0.00043 1.84443 R11 2.61151 0.00025 0.00126 0.00091 0.00217 2.61367 R12 1.91603 0.00023 0.00011 0.00046 0.00056 1.91659 R13 2.30836 0.00027 -0.00015 0.00010 -0.00004 2.30832 R14 2.87519 -0.00035 -0.00093 -0.00056 -0.00149 2.87370 R15 2.06046 0.00002 0.00027 0.00000 0.00027 2.06073 R16 2.07234 0.00010 -0.00008 0.00019 0.00011 2.07245 R17 2.07013 -0.00004 0.00014 -0.00011 0.00003 2.07016 A1 1.93140 0.00002 0.00009 0.00029 0.00039 1.93179 A2 1.93531 0.00001 0.00065 0.00003 0.00068 1.93598 A3 1.91480 -0.00009 -0.00003 -0.00059 -0.00062 1.91419 A4 1.88528 0.00000 -0.00005 0.00002 -0.00003 1.88524 A5 1.89696 0.00003 -0.00066 0.00043 -0.00023 1.89673 A6 1.89924 0.00003 -0.00003 -0.00017 -0.00020 1.89904 A7 1.94842 0.00013 0.00369 0.00081 0.00450 1.95292 A8 1.92803 0.00005 -0.00028 0.00011 -0.00016 1.92787 A9 1.91123 -0.00005 0.00150 -0.00036 0.00114 1.91236 A10 1.93549 -0.00010 -0.00306 -0.00046 -0.00353 1.93196 A11 1.84099 0.00005 -0.00145 0.00128 -0.00019 1.84080 A12 1.89704 -0.00007 -0.00047 -0.00141 -0.00189 1.89515 A13 2.18480 -0.00018 -0.00073 -0.00073 -0.00146 2.18334 A14 1.94997 0.00027 0.00037 0.00112 0.00149 1.95146 A15 2.14813 -0.00008 0.00030 -0.00041 -0.00011 2.14802 A16 1.85916 -0.00007 0.00006 0.00011 0.00017 1.85933 A17 2.22739 -0.00018 -0.00349 -0.00075 -0.00436 2.22304 A18 2.04147 0.00013 0.00061 -0.00068 -0.00019 2.04128 A19 1.97553 0.00003 -0.00046 -0.00100 -0.00158 1.97395 A20 2.10020 -0.00006 0.00041 -0.00077 -0.00037 2.09983 A21 2.04053 0.00011 -0.00073 0.00086 0.00013 2.04066 A22 2.14216 -0.00006 0.00030 -0.00009 0.00021 2.14237 A23 1.88144 -0.00001 0.00024 -0.00013 0.00011 1.88155 A24 1.93841 -0.00003 0.00062 0.00063 0.00125 1.93966 A25 1.95020 0.00022 -0.00009 -0.00002 -0.00011 1.95009 A26 1.90127 -0.00004 -0.00007 -0.00000 -0.00008 1.90119 A27 1.91252 -0.00008 -0.00060 -0.00052 -0.00112 1.91140 A28 1.87963 -0.00007 -0.00011 0.00002 -0.00009 1.87954 D1 0.98728 0.00005 0.00277 0.00326 0.00602 0.99330 D2 -3.13361 0.00004 0.00125 0.00332 0.00457 -3.12904 D3 -1.04484 -0.00005 0.00144 0.00143 0.00286 -1.04198 D4 -1.10448 0.00002 0.00235 0.00302 0.00537 -1.09911 D5 1.05782 0.00001 0.00083 0.00308 0.00392 1.06173 D6 -3.13660 -0.00008 0.00102 0.00119 0.00221 -3.13439 D7 3.08034 0.00004 0.00199 0.00360 0.00559 3.08593 D8 -1.04055 0.00004 0.00048 0.00366 0.00414 -1.03642 D9 1.04822 -0.00006 0.00067 0.00176 0.00243 1.05064 D10 -2.13605 -0.00002 -0.02328 -0.00029 -0.02357 -2.15962 D11 1.03071 -0.00003 -0.02056 0.00053 -0.02004 1.01067 D12 1.98905 -0.00009 -0.02336 -0.00068 -0.02403 1.96502 D13 -1.12737 -0.00011 -0.02064 0.00014 -0.02050 -1.14787 D14 -0.06166 0.00002 -0.02038 0.00049 -0.01990 -0.08155 D15 3.10511 0.00001 -0.01766 0.00130 -0.01636 3.08874 D16 2.70119 -0.00005 0.01131 0.00105 0.01236 2.71355 D17 -0.75821 -0.00014 -0.00253 -0.00882 -0.01135 -0.76956 D18 -1.41227 0.00007 0.01368 0.00184 0.01552 -1.39675 D19 1.41152 -0.00001 -0.00015 -0.00803 -0.00819 1.40333 D20 0.60388 0.00003 0.00993 0.00231 0.01224 0.61613 D21 -2.85552 -0.00006 -0.00390 -0.00756 -0.01146 -2.86698 D22 3.09846 -0.00004 -0.00613 -0.00170 -0.00783 3.09063 D23 -0.01858 -0.00005 -0.00346 -0.00090 -0.00436 -0.02294 D24 2.97056 -0.00011 -0.00858 -0.00887 -0.01744 2.95312 D25 -0.19657 -0.00013 -0.00952 -0.00910 -0.01861 -0.21518 D26 0.13679 -0.00004 0.00463 0.00065 0.00527 0.14206 D27 -3.03034 -0.00007 0.00369 0.00042 0.00410 -3.02624 D28 3.10426 0.00007 0.00207 0.01291 0.01498 3.11924 D29 -1.09738 -0.00000 0.00250 0.01319 0.01569 -1.08169 D30 1.00188 0.00004 0.00272 0.01364 0.01636 1.01823 D31 -0.06355 0.00005 0.00111 0.01266 0.01377 -0.04977 D32 2.01800 -0.00002 0.00154 0.01295 0.01448 2.03249 D33 -2.16593 0.00001 0.00175 0.01340 0.01515 -2.15078 Item Value Threshold Converged? Maximum Force 0.000419 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.060004 0.010000 NO RMS Displacement 0.010177 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532258 0.000000 3 C 2.540561 1.534121 0.000000 4 O 3.523662 2.440357 1.210760 0.000000 5 O 2.916834 2.394061 1.354309 2.256036 0.000000 6 N 2.456113 1.457291 2.461143 3.378375 2.923419 7 C 3.763338 2.546260 3.283416 3.869184 3.871931 8 O 4.691016 3.629162 4.275149 4.903523 4.598144 9 C 4.362813 2.974953 3.550537 3.682207 4.520843 10 H 1.094919 2.175268 2.772875 3.512723 3.230427 11 H 1.094614 2.178060 2.824039 3.953491 2.661785 12 H 1.094003 2.161808 3.482765 4.412587 3.931878 13 H 2.158732 1.091660 2.106816 2.523554 3.278992 14 H 2.651294 2.119514 2.914073 3.984513 2.908550 15 H 5.420716 4.039184 4.514015 4.553300 5.400614 16 H 4.225536 3.046403 3.922396 4.057771 5.022171 17 H 4.355787 2.857110 2.985490 2.817294 4.062488 18 H 3.814507 3.227221 1.881236 2.294213 0.976029 6 7 8 9 10 6 N 0.000000 7 C 1.383097 0.000000 8 O 2.260616 1.221509 0.000000 9 C 2.475894 1.520696 2.411285 0.000000 10 H 3.406972 4.644653 5.660687 5.004258 0.000000 11 H 2.732426 4.115517 4.849528 4.989864 1.771555 12 H 2.701967 3.881969 4.734742 4.484706 1.778421 13 H 2.080729 2.723392 3.925315 2.591087 2.502754 14 H 1.014218 2.010538 2.404699 3.364568 3.690747 15 H 3.363198 2.125044 2.515467 1.090490 6.091611 16 H 2.800941 2.172068 3.111029 1.096691 4.782372 17 H 2.784675 2.178586 3.151175 1.095483 4.823209 18 H 3.769757 4.544936 5.228549 5.048694 3.970390 11 12 13 14 15 11 H 0.000000 12 H 1.779645 0.000000 13 H 3.073341 2.490348 0.000000 14 H 2.516823 2.897051 2.969636 0.000000 15 H 5.997103 5.494254 3.676646 4.127110 0.000000 16 H 5.023014 4.147148 2.366034 3.753354 1.779846 17 H 4.992749 4.706624 2.435406 3.693826 1.785326 18 H 3.572060 4.858874 3.977202 3.786768 5.852510 16 17 18 16 H 0.000000 17 H 1.770010 0.000000 18 H 5.632970 4.431405 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416630 1.777647 -0.738038 2 6 0 0.582173 0.503897 -0.567577 3 6 0 1.390122 -0.626552 0.082676 4 8 0 1.557423 -1.726450 -0.394998 5 8 0 1.878191 -0.264394 1.292959 6 7 0 -0.623276 0.783846 0.201980 7 6 0 -1.814545 0.081419 0.181219 8 8 0 -2.676334 0.304339 1.017706 9 6 0 -1.996858 -0.932028 -0.937800 10 1 0 2.317120 1.574150 -1.326726 11 1 0 1.729493 2.172958 0.233572 12 1 0 0.825024 2.539159 -1.254705 13 1 0 0.288626 0.125066 -1.548413 14 1 0 -0.517471 1.363484 1.027488 15 1 0 -2.966874 -1.410658 -0.799420 16 1 0 -1.977606 -0.444393 -1.919926 17 1 0 -1.208713 -1.692832 -0.928393 18 1 0 2.333970 -1.048116 1.654453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3132367 1.0836759 0.9715649 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.2345687495 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399686767 A.U. after 12 cycles Convg = 0.3406D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000371071 RMS 0.000094448 Step number 40 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 7.67D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00169 0.00269 0.00351 0.00493 Eigenvalues --- 0.02446 0.03898 0.04202 0.04438 0.05347 Eigenvalues --- 0.05509 0.05645 0.05908 0.07558 0.07658 Eigenvalues --- 0.08011 0.15021 0.15798 0.15857 0.16070 Eigenvalues --- 0.16251 0.16375 0.16642 0.17012 0.18683 Eigenvalues --- 0.19486 0.20589 0.23160 0.25829 0.27949 Eigenvalues --- 0.30317 0.32663 0.33276 0.34524 0.34661 Eigenvalues --- 0.34855 0.34878 0.35022 0.35483 0.36844 Eigenvalues --- 0.41787 0.45642 0.53899 0.60675 0.64353 Eigenvalues --- 0.72968 0.96804 1.022411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.486 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.45577 -0.90966 0.48315 -0.05863 0.02937 Cosine: 0.914 > 0.500 Length: 1.296 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00839389 RMS(Int)= 0.00002407 Iteration 2 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89555 0.00023 -0.00018 0.00034 0.00017 2.89571 R2 2.06910 0.00002 -0.00003 0.00006 0.00003 2.06913 R3 2.06852 0.00001 0.00000 0.00001 0.00001 2.06853 R4 2.06737 0.00001 0.00003 -0.00002 0.00001 2.06738 R5 2.89907 -0.00030 -0.00002 -0.00070 -0.00072 2.89835 R6 2.75388 0.00009 0.00026 0.00016 0.00041 2.75429 R7 2.06294 -0.00017 0.00001 -0.00033 -0.00032 2.06262 R8 2.28800 0.00002 0.00010 -0.00003 0.00007 2.28808 R9 2.55927 0.00009 -0.00046 0.00053 0.00008 2.55935 R10 1.84443 0.00002 -0.00009 -0.00006 -0.00015 1.84428 R11 2.61367 -0.00012 0.00029 -0.00008 0.00021 2.61389 R12 1.91659 0.00006 0.00013 -0.00005 0.00008 1.91668 R13 2.30832 0.00019 0.00006 0.00001 0.00008 2.30839 R14 2.87370 -0.00008 -0.00038 -0.00013 -0.00051 2.87319 R15 2.06073 -0.00005 0.00004 -0.00008 -0.00004 2.06069 R16 2.07245 0.00005 0.00005 0.00003 0.00009 2.07253 R17 2.07016 -0.00006 -0.00006 -0.00004 -0.00011 2.07006 A1 1.93179 0.00001 0.00001 0.00007 0.00008 1.93187 A2 1.93598 -0.00001 0.00009 0.00011 0.00020 1.93619 A3 1.91419 -0.00006 -0.00020 -0.00022 -0.00042 1.91377 A4 1.88524 0.00000 0.00007 -0.00008 -0.00000 1.88524 A5 1.89673 0.00003 0.00018 0.00003 0.00021 1.89695 A6 1.89904 0.00003 -0.00015 0.00008 -0.00007 1.89897 A7 1.95292 -0.00011 0.00050 0.00078 0.00128 1.95421 A8 1.92787 0.00003 0.00017 0.00014 0.00031 1.92818 A9 1.91236 -0.00004 -0.00008 0.00011 0.00002 1.91238 A10 1.93196 0.00008 -0.00056 -0.00077 -0.00132 1.93064 A11 1.84080 0.00009 0.00035 -0.00001 0.00035 1.84115 A12 1.89515 -0.00005 -0.00041 -0.00027 -0.00068 1.89447 A13 2.18334 0.00005 -0.00065 0.00078 0.00013 2.18347 A14 1.95146 0.00006 0.00077 -0.00068 0.00009 1.95155 A15 2.14802 -0.00011 -0.00013 -0.00014 -0.00026 2.14775 A16 1.85933 -0.00006 0.00011 -0.00037 -0.00027 1.85907 A17 2.22304 0.00037 -0.00033 0.00059 0.00028 2.22331 A18 2.04128 -0.00022 -0.00035 -0.00053 -0.00087 2.04041 A19 1.97395 -0.00014 -0.00068 -0.00019 -0.00085 1.97311 A20 2.09983 -0.00015 -0.00028 -0.00006 -0.00034 2.09949 A21 2.04066 0.00023 0.00038 0.00000 0.00038 2.04104 A22 2.14237 -0.00008 -0.00010 0.00005 -0.00006 2.14231 A23 1.88155 -0.00002 -0.00012 0.00007 -0.00005 1.88150 A24 1.93966 -0.00009 0.00020 -0.00011 0.00009 1.93975 A25 1.95009 0.00009 0.00018 -0.00050 -0.00032 1.94976 A26 1.90119 0.00001 -0.00010 0.00016 0.00006 1.90124 A27 1.91140 0.00003 -0.00024 0.00048 0.00025 1.91165 A28 1.87954 -0.00002 0.00006 -0.00007 -0.00001 1.87953 D1 0.99330 -0.00002 0.00108 -0.00170 -0.00062 0.99268 D2 -3.12904 0.00003 0.00084 -0.00203 -0.00119 -3.13023 D3 -1.04198 -0.00004 0.00038 -0.00222 -0.00183 -1.04382 D4 -1.09911 -0.00002 0.00092 -0.00172 -0.00081 -1.09991 D5 1.06173 0.00003 0.00068 -0.00206 -0.00138 1.06036 D6 -3.13439 -0.00004 0.00023 -0.00224 -0.00202 -3.13641 D7 3.08593 -0.00001 0.00118 -0.00176 -0.00058 3.08535 D8 -1.03642 0.00004 0.00094 -0.00209 -0.00115 -1.03756 D9 1.05064 -0.00003 0.00049 -0.00228 -0.00179 1.04886 D10 -2.15962 0.00001 0.00027 -0.01031 -0.01004 -2.16966 D11 1.01067 -0.00000 0.00037 -0.00885 -0.00849 1.00219 D12 1.96502 -0.00002 0.00010 -0.01049 -0.01039 1.95463 D13 -1.14787 -0.00002 0.00020 -0.00903 -0.00883 -1.15670 D14 -0.08155 -0.00004 0.00066 -0.00977 -0.00910 -0.09066 D15 3.08874 -0.00005 0.00075 -0.00831 -0.00755 3.08119 D16 2.71355 -0.00004 -0.00356 -0.00270 -0.00626 2.70728 D17 -0.76956 -0.00005 -0.00847 -0.00323 -0.01170 -0.78126 D18 -1.39675 -0.00009 -0.00319 -0.00215 -0.00534 -1.40209 D19 1.40333 -0.00010 -0.00810 -0.00268 -0.01078 1.39255 D20 0.61613 0.00002 -0.00330 -0.00274 -0.00604 0.61008 D21 -2.86698 0.00001 -0.00821 -0.00328 -0.01148 -2.87846 D22 3.09063 0.00004 -0.00106 -0.00122 -0.00228 3.08835 D23 -0.02294 0.00003 -0.00096 0.00018 -0.00078 -0.02371 D24 2.95312 -0.00007 -0.00381 -0.00051 -0.00432 2.94880 D25 -0.21518 -0.00010 -0.00425 -0.00074 -0.00500 -0.22018 D26 0.14206 -0.00004 0.00088 0.00007 0.00095 0.14301 D27 -3.02624 -0.00008 0.00044 -0.00016 0.00028 -3.02596 D28 3.11924 0.00007 0.00323 0.00262 0.00586 3.12510 D29 -1.08169 0.00002 0.00315 0.00279 0.00594 -1.07574 D30 1.01823 -0.00000 0.00349 0.00229 0.00578 1.02401 D31 -0.04977 0.00004 0.00278 0.00238 0.00516 -0.04461 D32 2.03249 -0.00001 0.00270 0.00255 0.00525 2.03773 D33 -2.15078 -0.00004 0.00304 0.00204 0.00508 -2.14570 Item Value Threshold Converged? Maximum Force 0.000371 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.022369 0.010000 NO RMS Displacement 0.008391 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532346 0.000000 3 C 2.541419 1.533741 0.000000 4 O 3.527883 2.440125 1.210798 0.000000 5 O 2.913707 2.393845 1.354351 2.255946 0.000000 6 N 2.456624 1.457510 2.459879 3.373368 2.926682 7 C 3.762896 2.546731 3.284796 3.864059 3.880893 8 O 4.691426 3.629172 4.273468 4.894087 4.604662 9 C 4.360531 2.976439 3.559032 3.686346 4.536176 10 H 1.094936 2.175415 2.773929 3.520102 3.224479 11 H 1.094618 2.178287 2.825779 3.958114 2.659601 12 H 1.094010 2.161585 3.483053 4.415364 3.929775 13 H 2.158700 1.091492 2.106635 2.523966 3.278681 14 H 2.655188 2.119207 2.907417 3.974104 2.904838 15 H 5.418217 4.040820 4.523858 4.558414 5.419255 16 H 4.217736 3.045189 3.928673 4.064274 5.031537 17 H 4.357805 2.861189 2.998710 2.824805 4.083400 18 H 3.813134 3.226711 1.881035 2.293752 0.975951 6 7 8 9 10 6 N 0.000000 7 C 1.383210 0.000000 8 O 2.260531 1.221549 0.000000 9 C 2.476042 1.520427 2.411039 0.000000 10 H 3.407478 4.644537 5.661051 5.003071 0.000000 11 H 2.732523 4.115701 4.849823 4.989670 1.771570 12 H 2.702653 3.879781 4.735224 4.476880 1.778577 13 H 2.080297 2.721762 3.924195 2.588490 2.503513 14 H 1.014261 2.010129 2.403757 3.364275 3.693320 15 H 3.363289 2.124756 2.514999 1.090469 6.090311 16 H 2.798870 2.171929 3.112487 1.096736 4.776286 17 H 2.786779 2.178076 3.149298 1.095427 4.825982 18 H 3.770527 4.551275 5.231296 5.064107 3.967335 11 12 13 14 15 11 H 0.000000 12 H 1.779609 0.000000 13 H 3.073380 2.489346 0.000000 14 H 2.519217 2.905049 2.969931 0.000000 15 H 5.997038 5.485295 3.674002 4.126682 0.000000 16 H 5.016304 4.132826 2.363576 3.751712 1.779902 17 H 4.998356 4.702753 2.432415 3.694869 1.785419 18 H 3.571887 4.857863 3.976791 3.779467 5.871953 16 17 18 16 H 0.000000 17 H 1.769998 0.000000 18 H 5.643629 4.452849 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414797 1.778367 -0.737420 2 6 0 0.581920 0.503550 -0.566419 3 6 0 1.390979 -0.628036 0.079569 4 8 0 1.548689 -1.730384 -0.395812 5 8 0 1.891083 -0.264713 1.284624 6 7 0 -0.621463 0.780739 0.207772 7 6 0 -1.814585 0.081309 0.184793 8 8 0 -2.671895 0.297531 1.027675 9 6 0 -2.005154 -0.918920 -0.944332 10 1 0 2.314118 1.576483 -1.328478 11 1 0 1.729539 2.173146 0.233803 12 1 0 0.820863 2.539627 -1.251797 13 1 0 0.284867 0.126630 -1.546749 14 1 0 -0.510970 1.350293 1.039712 15 1 0 -2.978282 -1.392234 -0.809726 16 1 0 -1.983596 -0.421262 -1.921420 17 1 0 -1.222119 -1.684960 -0.943609 18 1 0 2.345057 -1.049984 1.644813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3140798 1.0822301 0.9712468 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.1786579936 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -476.399689508 A.U. after 11 cycles Convg = 0.3388D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000238208 RMS 0.000064642 Step number 41 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00149 0.00262 0.00367 0.00466 Eigenvalues --- 0.02305 0.03944 0.04165 0.04420 0.05324 Eigenvalues --- 0.05519 0.05644 0.05852 0.07405 0.07653 Eigenvalues --- 0.07734 0.15024 0.15766 0.15871 0.16066 Eigenvalues --- 0.16110 0.16369 0.16646 0.17009 0.18645 Eigenvalues --- 0.19377 0.20356 0.23261 0.25823 0.27427 Eigenvalues --- 0.29219 0.31645 0.33034 0.34546 0.34641 Eigenvalues --- 0.34790 0.34866 0.35016 0.35458 0.36720 Eigenvalues --- 0.40081 0.44823 0.51572 0.60081 0.64382 Eigenvalues --- 0.73580 0.96636 1.017421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62005 -0.46226 -0.50658 0.26734 0.05702 DIIS coeff's: 0.02444 Cosine: 0.841 > 0.500 Length: 1.315 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00403746 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89571 0.00017 0.00044 0.00014 0.00058 2.89629 R2 2.06913 0.00001 0.00002 -0.00002 0.00000 2.06913 R3 2.06853 -0.00001 0.00003 -0.00006 -0.00003 2.06850 R4 2.06738 -0.00000 0.00003 -0.00006 -0.00003 2.06735 R5 2.89835 -0.00019 -0.00061 -0.00029 -0.00090 2.89745 R6 2.75429 0.00005 0.00028 0.00004 0.00033 2.75462 R7 2.06262 -0.00010 -0.00026 0.00004 -0.00022 2.06240 R8 2.28808 -0.00003 0.00001 -0.00001 0.00000 2.28808 R9 2.55935 0.00011 0.00019 -0.00002 0.00017 2.55952 R10 1.84428 0.00011 -0.00005 0.00014 0.00009 1.84437 R11 2.61389 -0.00014 0.00023 -0.00017 0.00005 2.61394 R12 1.91668 0.00007 0.00016 0.00007 0.00023 1.91690 R13 2.30839 0.00013 0.00007 0.00007 0.00014 2.30853 R14 2.87319 0.00003 -0.00027 0.00003 -0.00024 2.87295 R15 2.06069 -0.00004 -0.00008 -0.00005 -0.00012 2.06057 R16 2.07253 0.00001 0.00011 -0.00005 0.00006 2.07259 R17 2.07006 -0.00000 -0.00009 0.00008 -0.00001 2.07004 A1 1.93187 0.00001 0.00015 -0.00021 -0.00006 1.93181 A2 1.93619 -0.00003 -0.00001 -0.00016 -0.00017 1.93601 A3 1.91377 -0.00001 -0.00038 0.00015 -0.00022 1.91355 A4 1.88524 0.00001 -0.00001 0.00002 0.00001 1.88525 A5 1.89695 0.00002 0.00029 0.00007 0.00036 1.89731 A6 1.89897 0.00002 -0.00003 0.00013 0.00010 1.89907 A7 1.95421 -0.00007 0.00040 -0.00009 0.00030 1.95451 A8 1.92818 0.00003 0.00016 -0.00017 -0.00001 1.92816 A9 1.91238 -0.00003 -0.00023 -0.00032 -0.00056 1.91183 A10 1.93064 0.00006 -0.00036 0.00023 -0.00012 1.93051 A11 1.84115 0.00006 0.00072 0.00011 0.00084 1.84199 A12 1.89447 -0.00004 -0.00071 0.00026 -0.00045 1.89402 A13 2.18347 0.00001 0.00022 -0.00024 -0.00003 2.18344 A14 1.95155 0.00006 0.00004 0.00028 0.00033 1.95187 A15 2.14775 -0.00007 -0.00029 -0.00003 -0.00031 2.14744 A16 1.85907 -0.00002 -0.00017 -0.00004 -0.00021 1.85886 A17 2.22331 0.00024 0.00031 0.00002 0.00034 2.22365 A18 2.04041 -0.00015 -0.00073 -0.00050 -0.00121 2.03920 A19 1.97311 -0.00008 -0.00057 -0.00047 -0.00103 1.97207 A20 2.09949 -0.00011 -0.00040 -0.00001 -0.00041 2.09908 A21 2.04104 0.00016 0.00043 0.00006 0.00048 2.04152 A22 2.14231 -0.00005 -0.00004 -0.00005 -0.00009 2.14222 A23 1.88150 -0.00000 -0.00003 0.00014 0.00011 1.88160 A24 1.93975 -0.00006 0.00012 -0.00035 -0.00023 1.93952 A25 1.94976 0.00004 -0.00030 0.00020 -0.00010 1.94966 A26 1.90124 0.00001 0.00010 0.00008 0.00018 1.90143 A27 1.91165 0.00001 0.00015 0.00010 0.00024 1.91189 A28 1.87953 -0.00000 -0.00003 -0.00016 -0.00019 1.87935 D1 0.99268 -0.00002 -0.00003 -0.00073 -0.00075 0.99193 D2 -3.13023 0.00002 -0.00009 -0.00061 -0.00070 -3.13094 D3 -1.04382 -0.00003 -0.00102 -0.00061 -0.00162 -1.04543 D4 -1.09991 -0.00001 -0.00011 -0.00051 -0.00062 -1.10053 D5 1.06036 0.00003 -0.00017 -0.00039 -0.00057 1.05979 D6 -3.13641 -0.00002 -0.00110 -0.00039 -0.00148 -3.13789 D7 3.08535 -0.00001 0.00018 -0.00067 -0.00049 3.08486 D8 -1.03756 0.00003 0.00012 -0.00056 -0.00044 -1.03800 D9 1.04886 -0.00001 -0.00081 -0.00055 -0.00135 1.04750 D10 -2.16966 0.00001 -0.00365 0.00005 -0.00360 -2.17327 D11 1.00219 0.00001 -0.00278 -0.00033 -0.00311 0.99908 D12 1.95463 -0.00001 -0.00388 0.00016 -0.00372 1.95091 D13 -1.15670 -0.00002 -0.00301 -0.00021 -0.00322 -1.15993 D14 -0.09066 -0.00003 -0.00328 -0.00032 -0.00359 -0.09425 D15 3.08119 -0.00004 -0.00241 -0.00070 -0.00310 3.07809 D16 2.70728 -0.00001 -0.00289 0.00339 0.00050 2.70779 D17 -0.78126 -0.00001 -0.00637 -0.00020 -0.00657 -0.78783 D18 -1.40209 -0.00004 -0.00252 0.00332 0.00080 -1.40129 D19 1.39255 -0.00005 -0.00600 -0.00027 -0.00627 1.38628 D20 0.61008 0.00004 -0.00225 0.00373 0.00148 0.61156 D21 -2.87846 0.00003 -0.00573 0.00014 -0.00560 -2.88406 D22 3.08835 0.00005 -0.00082 0.00124 0.00042 3.08877 D23 -0.02371 0.00004 0.00003 0.00088 0.00090 -0.02281 D24 2.94880 -0.00005 -0.00340 -0.00284 -0.00625 2.94255 D25 -0.22018 -0.00005 -0.00358 -0.00320 -0.00678 -0.22696 D26 0.14301 -0.00003 -0.00001 0.00064 0.00064 0.14365 D27 -3.02596 -0.00003 -0.00018 0.00029 0.00011 -3.02586 D28 3.12510 0.00003 0.00680 -0.00099 0.00581 3.13091 D29 -1.07574 0.00001 0.00698 -0.00101 0.00596 -1.06978 D30 1.02401 -0.00001 0.00682 -0.00132 0.00550 1.02951 D31 -0.04461 0.00002 0.00662 -0.00136 0.00526 -0.03935 D32 2.03773 0.00000 0.00679 -0.00138 0.00541 2.04315 D33 -2.14570 -0.00001 0.00664 -0.00168 0.00495 -2.14074 Item Value Threshold Converged? Maximum Force 0.000238 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.012328 0.010000 NO RMS Displacement 0.004036 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532652 0.000000 3 C 2.541539 1.533265 0.000000 4 O 3.529177 2.439675 1.210800 0.000000 5 O 2.912575 2.393773 1.354439 2.255837 0.000000 6 N 2.457008 1.457682 2.459520 3.371616 2.928336 7 C 3.763499 2.547127 3.284397 3.861305 3.882996 8 O 4.692197 3.628960 4.270422 4.888185 4.603643 9 C 4.361182 2.978326 3.563565 3.689615 4.542898 10 H 1.094937 2.175644 2.773858 3.522275 3.221829 11 H 1.094604 2.178423 2.826196 3.959564 2.658786 12 H 1.093995 2.161680 3.482886 4.416013 3.929063 13 H 2.158477 1.091375 2.106778 2.524438 3.278872 14 H 2.656795 2.118703 2.903615 3.968951 2.902129 15 H 5.418543 4.042722 4.529330 4.562870 5.427554 16 H 4.215163 3.044895 3.931492 4.067887 5.035135 17 H 4.361267 2.865238 3.006674 2.830696 4.093983 18 H 3.812295 3.226467 1.881004 2.293336 0.975998 6 7 8 9 10 6 N 0.000000 7 C 1.383239 0.000000 8 O 2.260356 1.221624 0.000000 9 C 2.476324 1.520302 2.410933 0.000000 10 H 3.407822 4.645230 5.661637 5.004526 0.000000 11 H 2.732481 4.115690 4.849219 4.990464 1.771568 12 H 2.703012 3.880405 4.737575 4.475256 1.778794 13 H 2.080030 2.722151 3.924817 2.589698 2.503793 14 H 1.014382 2.009586 2.402511 3.364110 3.694132 15 H 3.363490 2.124679 2.514822 1.090405 6.091590 16 H 2.796689 2.171677 3.113903 1.096765 4.775145 17 H 2.789177 2.177887 3.147763 1.095419 4.829954 18 H 3.771710 4.552809 5.229077 5.071363 3.965038 11 12 13 14 15 11 H 0.000000 12 H 1.779650 0.000000 13 H 3.073119 2.488389 0.000000 14 H 2.519727 2.908939 2.969791 0.000000 15 H 5.997605 5.482836 3.675141 4.126337 0.000000 16 H 5.013451 4.127481 2.363793 3.749944 1.779988 17 H 5.002888 4.703485 2.434251 3.696320 1.785514 18 H 3.571579 4.857277 3.976908 3.775892 5.881393 16 17 18 16 H 0.000000 17 H 1.769895 0.000000 18 H 5.648199 4.463982 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416179 1.778623 -0.735236 2 6 0 0.582478 0.503753 -0.565912 3 6 0 1.390495 -0.629222 0.077811 4 8 0 1.544212 -1.732049 -0.397773 5 8 0 1.894649 -0.267363 1.281718 6 7 0 -0.620662 0.780472 0.209149 7 6 0 -1.814205 0.081705 0.186179 8 8 0 -2.668005 0.293262 1.033903 9 6 0 -2.010407 -0.910777 -0.948634 10 1 0 2.315560 1.576929 -1.326270 11 1 0 1.730850 2.171908 0.236601 12 1 0 0.822489 2.540685 -1.248673 13 1 0 0.284467 0.129523 -1.546850 14 1 0 -0.507443 1.343932 1.045011 15 1 0 -2.985757 -1.380012 -0.816372 16 1 0 -1.986684 -0.407253 -1.922695 17 1 0 -1.231021 -1.680505 -0.952988 18 1 0 2.348080 -1.053805 1.640160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3135989 1.0817363 0.9714646 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.1533246834 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -476.399690208 A.U. after 9 cycles Convg = 0.6498D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000119703 RMS 0.000021882 Step number 42 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.66D-01 RLast= 2.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00148 0.00260 0.00358 0.00473 Eigenvalues --- 0.02332 0.03678 0.04159 0.04431 0.05344 Eigenvalues --- 0.05517 0.05641 0.05830 0.07066 0.07657 Eigenvalues --- 0.07780 0.15074 0.15564 0.15853 0.16046 Eigenvalues --- 0.16091 0.16365 0.16719 0.17001 0.18638 Eigenvalues --- 0.19351 0.20748 0.22486 0.25780 0.26085 Eigenvalues --- 0.29179 0.31457 0.33168 0.34542 0.34582 Eigenvalues --- 0.34808 0.34863 0.35015 0.35568 0.36794 Eigenvalues --- 0.38203 0.44577 0.49867 0.59787 0.64547 Eigenvalues --- 0.72789 0.96502 1.015241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.31051 -0.32413 -0.14253 0.35722 -0.20334 DIIS coeff's: 0.01877 -0.01649 Cosine: 0.716 > 0.500 Length: 1.693 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00114751 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89629 0.00004 0.00015 -0.00003 0.00012 2.89641 R2 2.06913 0.00001 0.00002 0.00001 0.00003 2.06916 R3 2.06850 -0.00000 -0.00001 -0.00001 -0.00003 2.06848 R4 2.06735 -0.00001 -0.00002 -0.00001 -0.00002 2.06733 R5 2.89745 -0.00004 -0.00023 0.00004 -0.00019 2.89726 R6 2.75462 0.00000 0.00003 0.00001 0.00003 2.75465 R7 2.06240 -0.00002 -0.00007 0.00005 -0.00001 2.06238 R8 2.28808 -0.00001 -0.00002 -0.00000 -0.00003 2.28806 R9 2.55952 0.00008 0.00016 0.00008 0.00024 2.55976 R10 1.84437 0.00006 0.00004 0.00005 0.00010 1.84446 R11 2.61394 -0.00012 -0.00005 -0.00014 -0.00019 2.61376 R12 1.91690 0.00001 0.00002 0.00001 0.00003 1.91693 R13 2.30853 0.00003 0.00001 0.00002 0.00003 2.30856 R14 2.87295 0.00004 0.00004 0.00007 0.00012 2.87307 R15 2.06057 -0.00001 -0.00004 0.00001 -0.00003 2.06053 R16 2.07259 -0.00000 -0.00001 -0.00000 -0.00001 2.07258 R17 2.07004 0.00002 0.00002 0.00003 0.00005 2.07009 A1 1.93181 0.00001 -0.00002 0.00004 0.00002 1.93183 A2 1.93601 -0.00001 -0.00004 -0.00000 -0.00004 1.93597 A3 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91354 A4 1.88525 -0.00000 -0.00004 -0.00001 -0.00004 1.88521 A5 1.89731 -0.00000 0.00001 -0.00002 -0.00001 1.89730 A6 1.89907 0.00000 0.00008 -0.00001 0.00007 1.89915 A7 1.95451 -0.00002 0.00010 0.00003 0.00013 1.95464 A8 1.92816 -0.00000 -0.00007 -0.00002 -0.00009 1.92808 A9 1.91183 0.00001 -0.00009 0.00002 -0.00007 1.91176 A10 1.93051 0.00003 0.00002 0.00002 0.00004 1.93056 A11 1.84199 -0.00000 0.00005 -0.00000 0.00004 1.84203 A12 1.89402 -0.00001 -0.00001 -0.00005 -0.00006 1.89396 A13 2.18344 0.00002 0.00017 0.00000 0.00017 2.18361 A14 1.95187 -0.00002 -0.00013 0.00004 -0.00010 1.95177 A15 2.14744 0.00000 -0.00004 -0.00004 -0.00008 2.14736 A16 1.85886 -0.00001 -0.00011 -0.00001 -0.00012 1.85874 A17 2.22365 0.00001 0.00012 -0.00007 0.00005 2.22370 A18 2.03920 -0.00002 -0.00023 -0.00001 -0.00024 2.03895 A19 1.97207 0.00000 -0.00009 0.00007 -0.00004 1.97204 A20 2.09908 0.00001 -0.00002 0.00002 0.00001 2.09909 A21 2.04152 -0.00001 0.00001 -0.00005 -0.00005 2.04148 A22 2.14222 -0.00000 0.00001 0.00003 0.00004 2.14226 A23 1.88160 0.00001 0.00007 0.00001 0.00008 1.88168 A24 1.93952 -0.00001 -0.00011 0.00008 -0.00003 1.93949 A25 1.94966 -0.00001 -0.00008 -0.00008 -0.00017 1.94950 A26 1.90143 0.00001 0.00008 0.00005 0.00013 1.90156 A27 1.91189 -0.00000 0.00012 -0.00011 0.00001 1.91190 A28 1.87935 0.00001 -0.00007 0.00007 -0.00001 1.87934 D1 0.99193 -0.00001 -0.00044 0.00042 -0.00001 0.99192 D2 -3.13094 0.00001 -0.00038 0.00046 0.00008 -3.13086 D3 -1.04543 -0.00000 -0.00049 0.00040 -0.00009 -1.04553 D4 -1.10053 -0.00001 -0.00035 0.00041 0.00006 -1.10048 D5 1.05979 0.00001 -0.00030 0.00044 0.00014 1.05993 D6 -3.13789 0.00000 -0.00041 0.00038 -0.00003 -3.13792 D7 3.08486 -0.00001 -0.00043 0.00043 -0.00001 3.08486 D8 -1.03800 0.00001 -0.00038 0.00046 0.00008 -1.03792 D9 1.04750 -0.00000 -0.00049 0.00040 -0.00009 1.04741 D10 -2.17327 0.00000 -0.00225 -0.00025 -0.00250 -2.17576 D11 0.99908 -0.00001 -0.00199 -0.00034 -0.00233 0.99675 D12 1.95091 -0.00000 -0.00226 -0.00026 -0.00251 1.94840 D13 -1.15993 -0.00001 -0.00200 -0.00035 -0.00234 -1.16227 D14 -0.09425 -0.00000 -0.00228 -0.00021 -0.00249 -0.09674 D15 3.07809 -0.00001 -0.00202 -0.00030 -0.00232 3.07577 D16 2.70779 0.00001 0.00191 -0.00024 0.00167 2.70946 D17 -0.78783 0.00001 0.00109 -0.00025 0.00084 -0.78699 D18 -1.40129 0.00000 0.00201 -0.00020 0.00181 -1.39949 D19 1.38628 0.00000 0.00119 -0.00021 0.00097 1.38725 D20 0.61156 0.00001 0.00207 -0.00022 0.00185 0.61341 D21 -2.88406 0.00001 0.00125 -0.00023 0.00102 -2.88304 D22 3.08877 0.00003 0.00023 0.00031 0.00054 3.08931 D23 -0.02281 0.00002 0.00048 0.00022 0.00070 -0.02211 D24 2.94255 -0.00001 -0.00083 -0.00005 -0.00088 2.94167 D25 -0.22696 -0.00000 -0.00087 -0.00002 -0.00089 -0.22785 D26 0.14365 0.00000 -0.00000 -0.00004 -0.00004 0.14361 D27 -3.02586 0.00000 -0.00005 0.00000 -0.00005 -3.02590 D28 3.13091 -0.00000 0.00068 0.00027 0.00096 3.13186 D29 -1.06978 0.00000 0.00077 0.00038 0.00115 -1.06864 D30 1.02951 0.00000 0.00054 0.00046 0.00100 1.03051 D31 -0.03935 -0.00000 0.00063 0.00031 0.00095 -0.03840 D32 2.04315 0.00001 0.00072 0.00042 0.00113 2.04428 D33 -2.14074 0.00000 0.00049 0.00050 0.00099 -2.13975 Item Value Threshold Converged? Maximum Force 0.000120 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.004980 0.010000 YES RMS Displacement 0.001148 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,12) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5333 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4577 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2108 -DE/DX = 0.0 ! ! R9 R(3,5) 1.3544 -DE/DX = 0.0001 ! ! R10 R(5,18) 0.976 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.3832 -DE/DX = -0.0001 ! ! R12 R(6,14) 1.0144 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2216 -DE/DX = 0.0 ! ! R14 R(7,9) 1.5203 -DE/DX = 0.0 ! ! R15 R(9,15) 1.0904 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0968 -DE/DX = 0.0 ! ! R17 R(9,17) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.6843 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.9253 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6381 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.0171 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.7076 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.8089 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9852 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.4756 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5397 -DE/DX = 0.0 ! ! A10 A(3,2,6) 110.6104 -DE/DX = 0.0 ! ! A11 A(3,2,13) 105.538 -DE/DX = 0.0 ! ! A12 A(6,2,13) 108.5191 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.102 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.8341 -DE/DX = 0.0 ! ! A15 A(4,3,5) 123.0394 -DE/DX = 0.0 ! ! A16 A(3,5,18) 106.5046 -DE/DX = 0.0 ! ! A17 A(2,6,7) 127.406 -DE/DX = 0.0 ! ! A18 A(2,6,14) 116.8373 -DE/DX = 0.0 ! ! A19 A(7,6,14) 112.9916 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2685 -DE/DX = 0.0 ! ! A21 A(6,7,9) 116.9707 -DE/DX = 0.0 ! ! A22 A(8,7,9) 122.7404 -DE/DX = 0.0 ! ! A23 A(7,9,15) 107.8078 -DE/DX = 0.0 ! ! A24 A(7,9,16) 111.1265 -DE/DX = 0.0 ! ! A25 A(7,9,17) 111.7074 -DE/DX = 0.0 ! ! A26 A(15,9,16) 108.9436 -DE/DX = 0.0 ! ! A27 A(15,9,17) 109.5433 -DE/DX = 0.0 ! ! A28 A(16,9,17) 107.6787 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 56.8332 -DE/DX = 0.0 ! ! D2 D(10,1,2,6) -179.3894 -DE/DX = 0.0 ! ! D3 D(10,1,2,13) -59.899 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -63.0559 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) 60.7216 -DE/DX = 0.0 ! ! D6 D(11,1,2,13) -179.788 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 176.7495 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -59.473 -DE/DX = 0.0 ! ! D9 D(12,1,2,13) 60.0174 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -124.5191 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 57.2429 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 111.7791 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) -66.4589 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -5.4002 -DE/DX = 0.0 ! ! D15 D(13,2,3,5) 176.3618 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 155.1448 -DE/DX = 0.0 ! ! D17 D(1,2,6,14) -45.1392 -DE/DX = 0.0 ! ! D18 D(3,2,6,7) -80.2883 -DE/DX = 0.0 ! ! D19 D(3,2,6,14) 79.4278 -DE/DX = 0.0 ! ! D20 D(13,2,6,7) 35.0396 -DE/DX = 0.0 ! ! D21 D(13,2,6,14) -165.2443 -DE/DX = 0.0 ! ! D22 D(2,3,5,18) 176.9733 -DE/DX = 0.0 ! ! D23 D(4,3,5,18) -1.3071 -DE/DX = 0.0 ! ! D24 D(2,6,7,8) 168.5956 -DE/DX = 0.0 ! ! D25 D(2,6,7,9) -13.0038 -DE/DX = 0.0 ! ! D26 D(14,6,7,8) 8.2306 -DE/DX = 0.0 ! ! D27 D(14,6,7,9) -173.3689 -DE/DX = 0.0 ! ! D28 D(6,7,9,15) 179.3877 -DE/DX = 0.0 ! ! D29 D(6,7,9,16) -61.2939 -DE/DX = 0.0 ! ! D30 D(6,7,9,17) 58.9868 -DE/DX = 0.0 ! ! D31 D(8,7,9,15) -2.2546 -DE/DX = 0.0 ! ! D32 D(8,7,9,16) 117.0638 -DE/DX = 0.0 ! ! D33 D(8,7,9,17) -122.6556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532652 0.000000 3 C 2.541539 1.533265 0.000000 4 O 3.529177 2.439675 1.210800 0.000000 5 O 2.912575 2.393773 1.354439 2.255837 0.000000 6 N 2.457008 1.457682 2.459520 3.371616 2.928336 7 C 3.763499 2.547127 3.284397 3.861305 3.882996 8 O 4.692197 3.628960 4.270422 4.888185 4.603643 9 C 4.361182 2.978326 3.563565 3.689615 4.542898 10 H 1.094937 2.175644 2.773858 3.522275 3.221829 11 H 1.094604 2.178423 2.826196 3.959564 2.658786 12 H 1.093995 2.161680 3.482886 4.416013 3.929063 13 H 2.158477 1.091375 2.106778 2.524438 3.278872 14 H 2.656795 2.118703 2.903615 3.968951 2.902129 15 H 5.418543 4.042722 4.529330 4.562870 5.427554 16 H 4.215163 3.044895 3.931492 4.067887 5.035135 17 H 4.361267 2.865238 3.006674 2.830696 4.093983 18 H 3.812295 3.226467 1.881004 2.293336 0.975998 6 7 8 9 10 6 N 0.000000 7 C 1.383239 0.000000 8 O 2.260356 1.221624 0.000000 9 C 2.476324 1.520302 2.410933 0.000000 10 H 3.407822 4.645230 5.661637 5.004526 0.000000 11 H 2.732481 4.115690 4.849219 4.990464 1.771568 12 H 2.703012 3.880405 4.737575 4.475256 1.778794 13 H 2.080030 2.722151 3.924817 2.589698 2.503793 14 H 1.014382 2.009586 2.402511 3.364110 3.694132 15 H 3.363490 2.124679 2.514822 1.090405 6.091590 16 H 2.796689 2.171677 3.113903 1.096765 4.775145 17 H 2.789177 2.177887 3.147763 1.095419 4.829954 18 H 3.771710 4.552809 5.229077 5.071363 3.965038 11 12 13 14 15 11 H 0.000000 12 H 1.779650 0.000000 13 H 3.073119 2.488389 0.000000 14 H 2.519727 2.908939 2.969791 0.000000 15 H 5.997605 5.482836 3.675141 4.126337 0.000000 16 H 5.013451 4.127481 2.363793 3.749944 1.779988 17 H 5.002888 4.703485 2.434251 3.696320 1.785514 18 H 3.571579 4.857277 3.976908 3.775892 5.881393 16 17 18 16 H 0.000000 17 H 1.769895 0.000000 18 H 5.648199 4.463982 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416179 1.778623 -0.735236 2 6 0 0.582478 0.503753 -0.565912 3 6 0 1.390495 -0.629222 0.077811 4 8 0 1.544212 -1.732049 -0.397773 5 8 0 1.894649 -0.267363 1.281718 6 7 0 -0.620662 0.780472 0.209149 7 6 0 -1.814205 0.081705 0.186179 8 8 0 -2.668005 0.293262 1.033903 9 6 0 -2.010407 -0.910777 -0.948634 10 1 0 2.315560 1.576929 -1.326270 11 1 0 1.730850 2.171908 0.236601 12 1 0 0.822489 2.540685 -1.248673 13 1 0 0.284467 0.129523 -1.546850 14 1 0 -0.507443 1.343932 1.045011 15 1 0 -2.985757 -1.380012 -0.816372 16 1 0 -1.986684 -0.407253 -1.922695 17 1 0 -1.231021 -1.680505 -0.952988 18 1 0 2.348080 -1.053805 1.640160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3135989 1.0817363 0.9714646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21309 -19.15642 -19.11115 -14.36394 -10.33401 Alpha occ. eigenvalues -- -10.29037 -10.25754 -10.20408 -10.18968 -1.12104 Alpha occ. eigenvalues -- -1.03168 -1.03084 -0.93028 -0.78716 -0.73750 Alpha occ. eigenvalues -- -0.68482 -0.62562 -0.58900 -0.52496 -0.49920 Alpha occ. eigenvalues -- -0.48730 -0.47509 -0.45068 -0.44153 -0.42783 Alpha occ. eigenvalues -- -0.41891 -0.40201 -0.39578 -0.39140 -0.38238 Alpha occ. eigenvalues -- -0.36384 -0.33438 -0.29982 -0.25321 -0.24718 Alpha virt. eigenvalues -- -0.00993 0.02564 0.05544 0.09463 0.09845 Alpha virt. eigenvalues -- 0.12429 0.14265 0.14399 0.15685 0.16557 Alpha virt. eigenvalues -- 0.18678 0.19730 0.20725 0.22299 0.25756 Alpha virt. eigenvalues -- 0.30537 0.32367 0.34098 0.37161 0.47195 Alpha virt. eigenvalues -- 0.49519 0.51007 0.53095 0.54969 0.58127 Alpha virt. eigenvalues -- 0.59979 0.62734 0.63144 0.64258 0.67571 Alpha virt. eigenvalues -- 0.68058 0.70921 0.72045 0.74662 0.74994 Alpha virt. eigenvalues -- 0.76637 0.82784 0.83549 0.84042 0.85835 Alpha virt. eigenvalues -- 0.86888 0.87817 0.89275 0.90489 0.91340 Alpha virt. eigenvalues -- 0.93810 0.94365 0.95225 0.98386 1.00815 Alpha virt. eigenvalues -- 1.03624 1.05582 1.08285 1.08718 1.11926 Alpha virt. eigenvalues -- 1.13142 1.25606 1.27644 1.32478 1.36220 Alpha virt. eigenvalues -- 1.38865 1.41479 1.42501 1.47653 1.53195 Alpha virt. eigenvalues -- 1.59507 1.60799 1.63597 1.68853 1.71671 Alpha virt. eigenvalues -- 1.75299 1.77008 1.79505 1.80303 1.80723 Alpha virt. eigenvalues -- 1.82248 1.84852 1.85795 1.90181 1.92651 Alpha virt. eigenvalues -- 1.96781 1.99322 2.01883 2.03449 2.06459 Alpha virt. eigenvalues -- 2.08809 2.13398 2.18680 2.19954 2.25566 Alpha virt. eigenvalues -- 2.27265 2.28958 2.33731 2.39955 2.43274 Alpha virt. eigenvalues -- 2.43601 2.50446 2.57836 2.61776 2.63420 Alpha virt. eigenvalues -- 2.66456 2.68486 2.76349 2.81892 2.90479 Alpha virt. eigenvalues -- 2.97760 2.98580 3.06424 3.11331 3.81383 Alpha virt. eigenvalues -- 3.93112 4.00026 4.11096 4.20227 4.20625 Alpha virt. eigenvalues -- 4.41699 4.48527 4.61756 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.465243 2 C -0.035075 3 C 0.592324 4 O -0.461989 5 O -0.565511 6 N -0.576610 7 C 0.573969 8 O -0.489494 9 C -0.554991 10 H 0.165939 11 H 0.171157 12 H 0.171347 13 H 0.179010 14 H 0.332493 15 H 0.188305 16 H 0.170362 17 H 0.188132 18 H 0.415876 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043200 2 C 0.143935 3 C 0.592324 4 O -0.461989 5 O -0.149635 6 N -0.244117 7 C 0.573969 8 O -0.489494 9 C -0.008192 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1315.0409 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1197 Y= 1.0138 Z= -0.9967 Tot= 3.4284 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H9N1O3\MILO\27-Sep-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_acetyl_L_alanine_150408\\0,1\C,1.3 159873094,-0.2335060609,1.9807292295\C,0.7406538656,0.0892244192,0.597 3061335\C,1.0738789618,-0.9982808587,-0.4308935025\O,1.6364965962,-0.8 096588905,-1.4863177226\O,0.6274229386,-2.2155764545,-0.0392637058\N,- 0.7002984198,0.2935938847,0.6793276812\C,-1.4941779494,1.0335991159,-0 .1782838468\O,-2.7114531419,0.9529914159,-0.1141836205\C,-0.7815057738 ,1.9572028007,-1.1531543265\H,2.4000358974,-0.3770569691,1.9248821872\ H,0.8734678798,-1.1498119824,2.3841122651\H,1.1062327126,0.5915988239, 2.6677729697\H,1.1991824158,1.0030017546,0.2153886827\H,-1.2276079247, -0.3778143789,1.2271650665\H,-1.5409044921,2.4537990544,-1.7578757297\ H,-0.1963826101,2.7174553526,-0.6216082524\H,-0.0959146377,1.406062627 1,-1.8059577061\H,0.8352300725,-2.8338765399,-0.7652749845\\Version=IA 64L-G03RevC.02\State=1-A\HF=-476.3996902\RMSD=6.498e-09\RMSF=4.367e-05 \Dipole=1.1259597,-0.4659949,0.5782603\PG=C01 [X(C5H9N1O3)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 20 minutes 9.2 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 09:22:37 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11029.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16158. 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 27-Sep-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 ------------------------------------------------- ------------------------- N_acetyl_L_alanine_150408 ------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.3159873094,-0.2335060609,1.9807292295 C,0,0.7406538656,0.0892244192,0.5973061335 C,0,1.0738789618,-0.9982808587,-0.4308935025 O,0,1.6364965962,-0.8096588905,-1.4863177226 O,0,0.6274229386,-2.2155764545,-0.0392637058 N,0,-0.7002984198,0.2935938847,0.6793276812 C,0,-1.4941779494,1.0335991159,-0.1782838468 O,0,-2.7114531419,0.9529914159,-0.1141836205 C,0,-0.7815057738,1.9572028007,-1.1531543265 H,0,2.4000358974,-0.3770569691,1.9248821872 H,0,0.8734678798,-1.1498119824,2.3841122651 H,0,1.1062327126,0.5915988239,2.6677729697 H,0,1.1991824158,1.0030017546,0.2153886827 H,0,-1.2276079247,-0.3778143789,1.2271650665 H,0,-1.5409044921,2.4537990544,-1.7578757297 H,0,-0.1963826101,2.7174553526,-0.6216082524 H,0,-0.0959146377,1.4060626271,-1.8059577061 H,0,0.8352300725,-2.8338765399,-0.7652749845 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532652 0.000000 3 C 2.541539 1.533265 0.000000 4 O 3.529177 2.439675 1.210800 0.000000 5 O 2.912575 2.393773 1.354439 2.255837 0.000000 6 N 2.457008 1.457682 2.459520 3.371616 2.928336 7 C 3.763499 2.547127 3.284397 3.861305 3.882996 8 O 4.692197 3.628960 4.270422 4.888185 4.603643 9 C 4.361182 2.978326 3.563565 3.689615 4.542898 10 H 1.094937 2.175644 2.773858 3.522275 3.221829 11 H 1.094604 2.178423 2.826196 3.959564 2.658786 12 H 1.093995 2.161680 3.482886 4.416013 3.929063 13 H 2.158477 1.091375 2.106778 2.524438 3.278872 14 H 2.656795 2.118703 2.903615 3.968951 2.902129 15 H 5.418543 4.042722 4.529330 4.562870 5.427554 16 H 4.215163 3.044895 3.931492 4.067887 5.035135 17 H 4.361267 2.865238 3.006674 2.830696 4.093983 18 H 3.812295 3.226467 1.881004 2.293336 0.975998 6 7 8 9 10 6 N 0.000000 7 C 1.383239 0.000000 8 O 2.260356 1.221624 0.000000 9 C 2.476324 1.520302 2.410933 0.000000 10 H 3.407822 4.645230 5.661637 5.004526 0.000000 11 H 2.732481 4.115690 4.849219 4.990464 1.771568 12 H 2.703012 3.880405 4.737575 4.475256 1.778794 13 H 2.080030 2.722151 3.924817 2.589698 2.503793 14 H 1.014382 2.009586 2.402511 3.364110 3.694132 15 H 3.363490 2.124679 2.514822 1.090405 6.091590 16 H 2.796689 2.171677 3.113903 1.096765 4.775145 17 H 2.789177 2.177887 3.147763 1.095419 4.829954 18 H 3.771710 4.552809 5.229077 5.071363 3.965038 11 12 13 14 15 11 H 0.000000 12 H 1.779650 0.000000 13 H 3.073119 2.488389 0.000000 14 H 2.519727 2.908939 2.969791 0.000000 15 H 5.997605 5.482836 3.675141 4.126337 0.000000 16 H 5.013451 4.127481 2.363793 3.749944 1.779988 17 H 5.002888 4.703485 2.434251 3.696320 1.785514 18 H 3.571579 4.857277 3.976908 3.775892 5.881393 16 17 18 16 H 0.000000 17 H 1.769895 0.000000 18 H 5.648199 4.463982 0.000000 Framework group C1[X(C5H9NO3)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416179 1.778623 -0.735236 2 6 0 0.582478 0.503753 -0.565912 3 6 0 1.390495 -0.629222 0.077811 4 8 0 1.544212 -1.732049 -0.397773 5 8 0 1.894649 -0.267363 1.281718 6 7 0 -0.620662 0.780472 0.209149 7 6 0 -1.814205 0.081705 0.186179 8 8 0 -2.668005 0.293262 1.033903 9 6 0 -2.010407 -0.910777 -0.948634 10 1 0 2.315560 1.576929 -1.326270 11 1 0 1.730850 2.171908 0.236601 12 1 0 0.822489 2.540685 -1.248673 13 1 0 0.284467 0.129523 -1.546850 14 1 0 -0.507443 1.343932 1.045011 15 1 0 -2.985757 -1.380012 -0.816372 16 1 0 -1.986684 -0.407253 -1.922695 17 1 0 -1.231021 -1.680505 -0.952988 18 1 0 2.348080 -1.053805 1.640160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3135989 1.0817363 0.9714646 126 basis functions, 189 primitive gaussians, 126 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.1533246834 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -473.289204399 A.U. after 12 cycles Convg = 0.7611D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 126 NOA= 35 NOB= 35 NVA= 91 NVB= 91 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 187.3845 Anisotropy = 27.0600 XX= 189.1216 YX= 8.6878 ZX= -7.1837 XY= 13.0211 YY= 196.1232 ZY= -6.1631 XZ= -1.0633 YZ= -3.4442 ZZ= 176.9085 Eigenvalues: 175.4696 181.2593 205.4245 2 C Isotropic = 156.6113 Anisotropy = 19.2832 XX= 159.7500 YX= -9.6728 ZX= -1.1604 XY= -10.3889 YY= 158.3543 ZY= -6.6097 XZ= 0.0515 YZ= -1.8594 ZZ= 151.7296 Eigenvalues: 146.5409 153.8262 169.4668 3 C Isotropic = 51.1157 Anisotropy = 91.2227 XX= 73.3729 YX= 26.7348 ZX= -56.7200 XY= 11.0302 YY= 79.3476 ZY= -0.4821 XZ= -66.7183 YZ= 26.7581 ZZ= 0.6266 Eigenvalues: -38.3286 79.7449 111.9309 4 O Isotropic = -67.3291 Anisotropy = 519.4102 XX= 141.7074 YX= 125.8154 ZX= -169.9677 XY= 119.1512 YY= -203.4370 ZY= -113.3324 XZ= -180.8419 YZ= -113.0276 ZZ= -140.2576 Eigenvalues: -289.6576 -191.2740 278.9444 5 O Isotropic = 165.8611 Anisotropy = 161.6295 XX= 190.7625 YX= 47.8602 ZX= 0.1880 XY= 92.9494 YY= 47.3124 ZY= 77.1026 XZ= 36.3579 YZ= -26.2481 ZZ= 259.5084 Eigenvalues: 17.3744 206.5948 273.6141 6 N Isotropic = 163.0776 Anisotropy = 118.9357 XX= 194.6596 YX= 61.1127 ZX= 59.9931 XY= 41.9324 YY= 176.1944 ZY= -10.2559 XZ= 26.6408 YZ= -23.5832 ZZ= 118.3789 Eigenvalues: 82.3752 164.4897 242.3681 7 C Isotropic = 58.1156 Anisotropy = 96.2921 XX= 43.3379 YX= -56.7723 ZX= -19.0670 XY= -53.2189 YY= 57.0831 ZY= -47.8128 XZ= -11.5450 YZ= -43.4495 ZZ= 73.9260 Eigenvalues: -23.8313 75.8678 122.3104 8 O Isotropic = -93.8649 Anisotropy = 605.7479 XX= -258.7808 YX= -125.7093 ZX= 223.0990 XY= -167.7366 YY= 80.0022 ZY= -179.4463 XZ= 207.6177 YZ= -213.9599 ZZ= -102.8161 Eigenvalues: -409.9840 -181.5778 309.9670 9 C Isotropic = 185.7756 Anisotropy = 33.2575 XX= 181.4711 YX= 8.7996 ZX= 4.6262 XY= 9.7093 YY= 187.7989 ZY= 14.1808 XZ= 6.9488 YZ= 17.2710 ZZ= 188.0569 Eigenvalues: 171.2737 178.1059 207.9473 10 H Isotropic = 30.4318 Anisotropy = 11.0775 XX= 34.1012 YX= 1.4815 ZX= -5.9341 XY= 1.7192 YY= 28.0039 ZY= -0.7803 XZ= -4.6614 YZ= -0.9136 ZZ= 29.1901 Eigenvalues: 25.7953 27.6833 37.8168 11 H Isotropic = 30.1588 Anisotropy = 8.7325 XX= 28.2198 YX= 3.2894 ZX= 2.6298 XY= 3.1173 YY= 30.7446 ZY= 3.1803 XZ= 2.6836 YZ= 2.0907 ZZ= 31.5121 Eigenvalues: 25.9013 28.5947 35.9805 12 H Isotropic = 30.3067 Anisotropy = 10.7325 XX= 28.0147 YX= -1.1995 ZX= 1.5461 XY= -1.7082 YY= 34.3287 ZY= -4.8010 XZ= 1.5310 YZ= -4.7495 ZZ= 28.5768 Eigenvalues: 25.6809 27.7776 37.4617 13 H Isotropic = 28.3317 Anisotropy = 5.6866 XX= 28.1466 YX= 2.2596 ZX= 1.0969 XY= 2.0324 YY= 26.8465 ZY= 1.2914 XZ= 1.2395 YZ= 2.8587 ZZ= 30.0020 Eigenvalues: 25.0178 27.8546 32.1228 14 H Isotropic = 28.1526 Anisotropy = 9.4812 XX= 27.6842 YX= 2.1200 ZX= 2.3392 XY= 0.3637 YY= 27.6564 ZY= 6.2521 XZ= 0.7105 YZ= 4.6861 ZZ= 29.1173 Eigenvalues: 22.8681 27.1164 34.4735 15 H Isotropic = 30.2589 Anisotropy = 10.4743 XX= 34.4411 YX= 3.8928 ZX= -0.4991 XY= 5.4192 YY= 29.3060 ZY= 0.4864 XZ= 1.0014 YZ= 1.5014 ZZ= 27.0297 Eigenvalues: 26.0111 27.5239 37.2418 16 H Isotropic = 29.7614 Anisotropy = 7.5713 XX= 27.9582 YX= 1.3594 ZX= 2.1873 XY= 1.2970 YY= 27.0483 ZY= -0.9874 XZ= 1.3641 YZ= -1.1589 ZZ= 34.2779 Eigenvalues: 25.6672 28.8082 34.8090 17 H Isotropic = 29.5470 Anisotropy = 6.9412 XX= 31.4966 YX= -1.8786 ZX= 1.1019 XY= -2.1184 YY= 32.1102 ZY= 2.8302 XZ= -0.2476 YZ= 2.3670 ZZ= 25.0344 Eigenvalues: 24.0339 30.4327 34.1745 18 H Isotropic = 26.6901 Anisotropy = 13.0752 XX= 28.0719 YX= -3.4115 ZX= 3.3207 XY= -2.2810 YY= 24.1895 ZY= -4.7872 XZ= 4.3634 YZ= -7.2626 ZZ= 27.8089 Eigenvalues: 19.7083 24.9550 35.4069 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17674 -19.12496 -19.07817 -14.34714 -10.32094 Alpha occ. eigenvalues -- -10.27797 -10.24620 -10.19150 -10.17768 -1.16030 Alpha occ. eigenvalues -- -1.07550 -1.06925 -0.95948 -0.81266 -0.75965 Alpha occ. eigenvalues -- -0.70326 -0.64058 -0.60533 -0.54343 -0.50895 Alpha occ. eigenvalues -- -0.49549 -0.48784 -0.46050 -0.45406 -0.43324 Alpha occ. eigenvalues -- -0.42749 -0.41120 -0.39972 -0.39463 -0.38691 Alpha occ. eigenvalues -- -0.37251 -0.33369 -0.30389 -0.25390 -0.24959 Alpha virt. eigenvalues -- 0.00443 0.04222 0.09558 0.13105 0.13751 Alpha virt. eigenvalues -- 0.16307 0.17305 0.17503 0.18946 0.19625 Alpha virt. eigenvalues -- 0.22499 0.22552 0.23771 0.25117 0.29030 Alpha virt. eigenvalues -- 0.34238 0.38903 0.41179 0.45008 0.65363 Alpha virt. eigenvalues -- 0.67247 0.68517 0.70526 0.72662 0.75109 Alpha virt. eigenvalues -- 0.76579 0.79312 0.79987 0.82719 0.84190 Alpha virt. eigenvalues -- 0.85533 0.89093 0.92156 0.93618 0.98231 Alpha virt. eigenvalues -- 0.98927 1.03830 1.06914 1.07653 1.09206 Alpha virt. eigenvalues -- 1.12093 1.14224 1.19698 1.24461 1.31166 Alpha virt. eigenvalues -- 1.39689 1.44386 1.48818 1.56084 1.57550 Alpha virt. eigenvalues -- 1.59413 1.61310 1.62124 1.66436 1.69311 Alpha virt. eigenvalues -- 1.74491 1.75034 1.84875 1.96842 1.98383 Alpha virt. eigenvalues -- 1.99488 2.03188 2.03553 2.04261 2.05106 Alpha virt. eigenvalues -- 2.06390 2.12948 2.18567 2.21882 2.26725 Alpha virt. eigenvalues -- 2.28633 2.33790 2.35299 2.40897 2.41020 Alpha virt. eigenvalues -- 2.50147 2.53276 2.55381 2.64113 2.66758 Alpha virt. eigenvalues -- 2.68354 2.70178 2.70941 2.73507 2.76656 Alpha virt. eigenvalues -- 2.84634 3.02932 3.03679 3.15894 3.36429 Alpha virt. eigenvalues -- 3.42420 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.375081 2 C -0.150478 3 C 0.687437 4 O -0.494604 5 O -0.472001 6 N -0.619198 7 C 0.608213 8 O -0.500224 9 C -0.498549 10 H 0.161393 11 H 0.168601 12 H 0.173192 13 H 0.217847 14 H 0.258068 15 H 0.190920 16 H 0.172906 17 H 0.183109 18 H 0.288449 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.128105 2 C 0.067368 3 C 0.687437 4 O -0.494604 5 O -0.183552 6 N -0.361130 7 C 0.608213 8 O -0.500224 9 C 0.048387 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1314.6977 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1280 Y= 0.8592 Z= -0.9394 Tot= 3.3771 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H9N1O3\MILO\27-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_acetyl_L_alanine_15 0408\\0,1\C,0,1.3159873094,-0.2335060609,1.9807292295\C,0,0.7406538656 ,0.0892244192,0.5973061335\C,0,1.0738789618,-0.9982808587,-0.430893502 5\O,0,1.6364965962,-0.8096588905,-1.4863177226\O,0,0.6274229386,-2.215 5764545,-0.0392637058\N,0,-0.7002984198,0.2935938847,0.6793276812\C,0, -1.4941779494,1.0335991159,-0.1782838468\O,0,-2.7114531419,0.952991415 9,-0.1141836205\C,0,-0.7815057738,1.9572028007,-1.1531543265\H,0,2.400 0358974,-0.3770569691,1.9248821872\H,0,0.8734678798,-1.1498119824,2.38 41122651\H,0,1.1062327126,0.5915988239,2.6677729697\H,0,1.1991824158,1 .0030017546,0.2153886827\H,0,-1.2276079247,-0.3778143789,1.2271650665\ H,0,-1.5409044921,2.4537990544,-1.7578757297\H,0,-0.1963826101,2.71745 53526,-0.6216082524\H,0,-0.0959146377,1.4060626271,-1.8059577061\H,0,0 .8352300725,-2.8338765399,-0.7652749845\\Version=IA64L-G03RevC.02\Stat e=1-A\HF=-473.2892044\RMSD=7.611e-09\Dipole=1.1214893,-0.489363,0.5177 996\PG=C01 [X(C5H9N1O3)]\\@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 0 minutes 33.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 09:23:11 2006.