Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-27015.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 27016. 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 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------------- alpha_ketoglutaric_acid_3328 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.1793 -1.3772 -0.0418 C 1.5046 -0.1964 -0.091 C -2.0798 1.3015 0.0108 O 3.3492 -1.4765 -0.3868 O -2.6739 2.3695 -0.0252 O 2.1543 0.8368 -0.1976 C 0.048 -0.1202 -0.0325 C -0.6297 1.2818 -0.0493 O 1.6504 -2.4122 0.355 O -2.7618 0.2855 0.099 H -0.3347 -0.6796 -0.8921 H -0.2852 -0.6328 0.8746 H -0.2544 1.8581 0.8012 H -0.3268 1.802 -0.9618 H 2.1014 -3.1674 0.4027 H -3.6408 0.3272 0.1349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3609 estimate D2E/DX2 ! ! R2 R(1,4) 1.2237 estimate D2E/DX2 ! ! R3 R(1,9) 1.2282 estimate D2E/DX2 ! ! R4 R(2,6) 1.2251 estimate D2E/DX2 ! ! R5 R(2,7) 1.4598 estimate D2E/DX2 ! ! R6 R(3,5) 1.2227 estimate D2E/DX2 ! ! R7 R(3,8) 1.4515 estimate D2E/DX2 ! ! R8 R(3,10) 1.2268 estimate D2E/DX2 ! ! R9 R(7,8) 1.5573 estimate D2E/DX2 ! ! R10 R(7,11) 1.0947 estimate D2E/DX2 ! ! R11 R(7,12) 1.0939 estimate D2E/DX2 ! ! R12 R(8,13) 1.0938 estimate D2E/DX2 ! ! R13 R(8,14) 1.0932 estimate D2E/DX2 ! ! R14 R(9,15) 0.8809 estimate D2E/DX2 ! ! R15 R(10,16) 0.8807 estimate D2E/DX2 ! ! A1 A(2,1,4) 122.2891 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.9641 estimate D2E/DX2 ! ! A3 A(4,1,9) 115.7467 estimate D2E/DX2 ! ! A4 A(1,2,6) 118.1625 estimate D2E/DX2 ! ! A5 A(1,2,7) 122.5857 estimate D2E/DX2 ! ! A6 A(6,2,7) 119.25 estimate D2E/DX2 ! ! A7 A(5,3,8) 119.7414 estimate D2E/DX2 ! ! A8 A(5,3,10) 117.09 estimate D2E/DX2 ! ! A9 A(8,3,10) 123.1686 estimate D2E/DX2 ! ! A10 A(2,7,8) 118.7375 estimate D2E/DX2 ! ! A11 A(2,7,11) 106.8999 estimate D2E/DX2 ! ! A12 A(2,7,12) 108.2226 estimate D2E/DX2 ! ! A13 A(8,7,11) 107.4247 estimate D2E/DX2 ! ! A14 A(8,7,12) 107.3532 estimate D2E/DX2 ! ! A15 A(11,7,12) 107.771 estimate D2E/DX2 ! ! A16 A(3,8,7) 116.5217 estimate D2E/DX2 ! ! A17 A(3,8,13) 107.6651 estimate D2E/DX2 ! ! A18 A(3,8,14) 107.7537 estimate D2E/DX2 ! ! A19 A(7,8,13) 108.4601 estimate D2E/DX2 ! ! A20 A(7,8,14) 108.4717 estimate D2E/DX2 ! ! A21 A(13,8,14) 107.6542 estimate D2E/DX2 ! ! A22 A(1,9,15) 121.297 estimate D2E/DX2 ! ! A23 A(3,10,16) 121.2337 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -16.3361 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 163.1654 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 163.5457 estimate D2E/DX2 ! ! D4 D(9,1,2,7) -16.9527 estimate D2E/DX2 ! ! D5 D(2,1,9,15) -178.4102 estimate D2E/DX2 ! ! D6 D(4,1,9,15) 1.4789 estimate D2E/DX2 ! ! D7 D(1,2,7,8) 178.0336 estimate D2E/DX2 ! ! D8 D(1,2,7,11) -60.3973 estimate D2E/DX2 ! ! D9 D(1,2,7,12) 55.4424 estimate D2E/DX2 ! ! D10 D(6,2,7,8) -2.47 estimate D2E/DX2 ! ! D11 D(6,2,7,11) 119.099 estimate D2E/DX2 ! ! D12 D(6,2,7,12) -125.0612 estimate D2E/DX2 ! ! D13 D(5,3,8,7) -178.5736 estimate D2E/DX2 ! ! D14 D(5,3,8,13) 59.3986 estimate D2E/DX2 ! ! D15 D(5,3,8,14) -56.4606 estimate D2E/DX2 ! ! D16 D(10,3,8,7) 1.4984 estimate D2E/DX2 ! ! D17 D(10,3,8,13) -120.5294 estimate D2E/DX2 ! ! D18 D(10,3,8,14) 123.6114 estimate D2E/DX2 ! ! D19 D(5,3,10,16) -0.0215 estimate D2E/DX2 ! ! D20 D(8,3,10,16) 179.9082 estimate D2E/DX2 ! ! D21 D(2,7,8,3) -179.9977 estimate D2E/DX2 ! ! D22 D(2,7,8,13) -58.3877 estimate D2E/DX2 ! ! D23 D(2,7,8,14) 58.2662 estimate D2E/DX2 ! ! D24 D(11,7,8,3) 58.6984 estimate D2E/DX2 ! ! D25 D(11,7,8,13) -179.6917 estimate D2E/DX2 ! ! D26 D(11,7,8,14) -63.0377 estimate D2E/DX2 ! ! D27 D(12,7,8,3) -56.9738 estimate D2E/DX2 ! ! D28 D(12,7,8,13) 64.6361 estimate D2E/DX2 ! ! D29 D(12,7,8,14) -178.7099 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360856 0.000000 3 C 5.031713 3.886128 0.000000 4 O 1.223745 2.264664 6.111416 0.000000 5 O 6.131198 4.903880 1.222651 7.155432 0.000000 6 O 2.219616 1.225143 4.264619 2.610544 5.068570 7 C 2.474384 1.459764 2.559422 3.586502 3.688821 8 C 3.867922 2.596546 1.451479 4.853223 2.315691 9 O 1.228174 2.264938 5.274887 2.076469 6.458233 10 O 5.215253 4.297732 1.226849 6.378477 2.089547 11 H 2.744058 2.063557 2.790226 3.802827 3.939592 12 H 2.732706 2.079955 2.776375 3.938505 3.940727 13 H 4.135301 2.847994 2.065580 5.051419 2.607383 14 H 4.151415 2.847090 2.066267 4.959049 2.590010 15 H 1.846203 3.070301 6.132462 2.244874 7.324196 16 H 6.067105 5.176903 1.844284 7.237790 2.265285 6 7 8 9 10 6 O 0.000000 7 C 2.319398 0.000000 8 C 2.823238 1.557294 0.000000 9 O 3.333959 2.823315 4.359811 0.000000 10 O 4.955799 2.841982 2.358062 5.177898 0.000000 11 H 2.996151 1.094669 2.155093 2.915096 2.793656 12 H 3.043107 1.093897 2.153593 2.680074 2.752885 13 H 2.800445 2.167988 1.093765 4.697108 3.041909 14 H 2.769742 2.167701 1.093166 4.837640 3.058479 15 H 4.049293 3.700173 5.240095 0.880911 5.972057 16 H 5.826957 3.719601 3.164161 5.962345 0.880721 11 12 13 14 15 11 H 0.000000 12 H 1.768013 0.000000 13 H 3.051825 2.492172 0.000000 14 H 2.482591 3.049975 1.765378 0.000000 15 H 3.714867 3.513224 5.564553 5.696749 0.000000 16 H 3.605367 3.567745 3.775621 3.789509 6.727318 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392006 0.230886 0.010763 2 6 0 1.216819 -0.454384 -0.024870 3 6 0 -2.636415 0.048898 0.011042 4 8 0 3.459157 -0.313945 0.259557 5 8 0 -3.685508 -0.577606 -0.031030 6 8 0 1.262049 -1.676141 -0.103869 7 6 0 -0.082129 0.208715 0.037938 8 6 0 -1.371410 -0.659615 -0.056517 9 8 0 2.447523 1.438207 -0.207649 10 8 0 -2.717916 1.269111 0.109007 11 1 0 -0.118729 0.747362 0.990209 12 1 0 -0.127604 0.948854 -0.766263 13 1 0 -1.349544 -1.210448 -1.001200 14 1 0 -1.355868 -1.392107 0.754795 15 1 0 3.215726 1.869302 -0.202644 16 1 0 -3.499640 1.673023 0.146842 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7104531 0.5792634 0.5065035 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 524.1333972332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.172526834 A.U. after 15 cycles Convg = 0.4621D-08 -V/T = 2.0058 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) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22082 -19.20837 -19.16779 -19.13650 -19.10949 Alpha occ. eigenvalues -- -10.32679 -10.31670 -10.29350 -10.21683 -10.21320 Alpha occ. eigenvalues -- -1.19026 -1.17267 -1.07276 -1.01672 -1.00363 Alpha occ. eigenvalues -- -0.83264 -0.79231 -0.72675 -0.68274 -0.64357 Alpha occ. eigenvalues -- -0.52859 -0.52562 -0.50508 -0.50012 -0.49444 Alpha occ. eigenvalues -- -0.47676 -0.46229 -0.44847 -0.40723 -0.40378 Alpha occ. eigenvalues -- -0.38489 -0.37476 -0.37267 -0.32371 -0.30365 Alpha occ. eigenvalues -- -0.28049 -0.27785 -0.25700 Alpha virt. eigenvalues -- -0.09602 0.01681 0.06707 0.07205 0.07886 Alpha virt. eigenvalues -- 0.09854 0.13412 0.14665 0.16998 0.19974 Alpha virt. eigenvalues -- 0.23019 0.27070 0.28844 0.31178 0.33780 Alpha virt. eigenvalues -- 0.37222 0.44271 0.49213 0.50066 0.51746 Alpha virt. eigenvalues -- 0.52055 0.56651 0.57606 0.58478 0.59986 Alpha virt. eigenvalues -- 0.61769 0.64198 0.65029 0.66909 0.67982 Alpha virt. eigenvalues -- 0.69760 0.75636 0.80307 0.80683 0.81002 Alpha virt. eigenvalues -- 0.82206 0.83648 0.84504 0.87260 0.88435 Alpha virt. eigenvalues -- 0.90185 0.90822 0.92433 0.93236 0.93664 Alpha virt. eigenvalues -- 0.95405 0.98425 0.98764 1.00368 1.04391 Alpha virt. eigenvalues -- 1.06641 1.09226 1.10579 1.11023 1.17864 Alpha virt. eigenvalues -- 1.20194 1.27369 1.30652 1.33437 1.36178 Alpha virt. eigenvalues -- 1.40211 1.40863 1.50708 1.53951 1.57695 Alpha virt. eigenvalues -- 1.62617 1.63079 1.65617 1.68367 1.70069 Alpha virt. eigenvalues -- 1.72506 1.74070 1.78639 1.80264 1.80722 Alpha virt. eigenvalues -- 1.82234 1.83794 1.84727 1.87798 1.90907 Alpha virt. eigenvalues -- 1.92498 1.95559 1.97768 2.00474 2.02954 Alpha virt. eigenvalues -- 2.05087 2.06822 2.09242 2.13452 2.15035 Alpha virt. eigenvalues -- 2.19713 2.26269 2.30797 2.32133 2.32520 Alpha virt. eigenvalues -- 2.44626 2.48453 2.50640 2.54716 2.61627 Alpha virt. eigenvalues -- 2.64777 2.66945 2.70467 2.72191 2.78271 Alpha virt. eigenvalues -- 2.84419 2.88650 2.93814 2.94669 2.96335 Alpha virt. eigenvalues -- 3.04723 3.18489 3.26335 3.34678 3.78989 Alpha virt. eigenvalues -- 3.90495 4.04971 4.10649 4.18714 4.23138 Alpha virt. eigenvalues -- 4.35309 4.41252 4.57623 4.71624 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.480379 2 C 0.428492 3 C 0.539751 4 O -0.455589 5 O -0.506054 6 O -0.409840 7 C -0.382495 8 C -0.352376 9 O -0.483923 10 O -0.477878 11 H 0.181218 12 H 0.184981 13 H 0.205608 14 H 0.208265 15 H 0.423242 16 H 0.416219 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.480379 2 C 0.428492 3 C 0.539751 4 O -0.455589 5 O -0.506054 6 O -0.409840 7 C -0.016295 8 C 0.061497 9 O -0.060681 10 O -0.061659 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1993.9967 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= 5.6240 Z= -0.2083 Tot= 5.6279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.145657654 RMS 0.038800699 Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01298 0.01408 0.01815 0.02028 Eigenvalues --- 0.02607 0.03022 0.03706 0.03929 0.03965 Eigenvalues --- 0.03982 0.05449 0.05449 0.10158 0.10404 Eigenvalues --- 0.13292 0.13476 0.16000 0.16000 0.22070 Eigenvalues --- 0.22122 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27040 0.34279 0.34366 Eigenvalues --- 0.34381 0.34449 0.36994 0.38052 0.52775 Eigenvalues --- 0.76661 0.76724 0.91852 0.92412 0.93140 Eigenvalues --- 0.93743 0.942181000.000001000.000001000.00000 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 --- 1000.000001000.00000 Quadratic step=6.590D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.407D-01. Angle between NR and scaled steps= 20.02 degrees. Angle between quadratic step and forces= 15.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04225804 RMS(Int)= 0.00104138 Iteration 2 RMS(Cart)= 0.00195213 RMS(Int)= 0.00003167 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00003160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57165 0.13292 0.00000 0.13724 0.13724 2.70889 R2 2.31254 0.02213 0.00000 0.01606 0.01606 2.32860 R3 2.32091 0.14566 0.00000 0.10716 0.10716 2.42807 R4 2.31519 0.00508 0.00000 0.00370 0.00370 2.31889 R5 2.75856 0.03323 0.00000 0.04099 0.04099 2.79954 R6 2.31048 0.02029 0.00000 0.01467 0.01467 2.32515 R7 2.74290 0.03763 0.00000 0.04583 0.04583 2.78872 R8 2.31841 0.14176 0.00000 0.10387 0.10387 2.42227 R9 2.94286 -0.00948 0.00000 -0.01333 -0.01333 2.92953 R10 2.06862 0.00484 0.00000 0.00618 0.00618 2.07480 R11 2.06717 0.00399 0.00000 0.00509 0.00509 2.07226 R12 2.06692 0.00048 0.00000 0.00061 0.00061 2.06753 R13 2.06579 0.00044 0.00000 0.00056 0.00056 2.06635 R14 1.66468 0.11534 0.00000 0.09554 0.09554 1.76022 R15 1.66432 0.11581 0.00000 0.09587 0.09587 1.76019 A1 2.13435 -0.00875 0.00000 -0.01266 -0.01266 2.12168 A2 2.12868 -0.04273 0.00000 -0.06186 -0.06186 2.06682 A3 2.02016 0.05147 0.00000 0.07452 0.07452 2.09468 A4 2.06232 0.00406 0.00000 0.00587 0.00587 2.06820 A5 2.13952 -0.01665 0.00000 -0.02410 -0.02410 2.11542 A6 2.08130 0.01259 0.00000 0.01823 0.01823 2.09954 A7 2.08988 -0.00177 0.00000 -0.00256 -0.00256 2.08732 A8 2.04361 0.04215 0.00000 0.06103 0.06103 2.10463 A9 2.14970 -0.04038 0.00000 -0.05847 -0.05847 2.09123 A10 2.07236 -0.02313 0.00000 -0.03464 -0.03453 2.03783 A11 1.86576 0.00738 0.00000 0.01115 0.01122 1.87698 A12 1.88884 0.00614 0.00000 0.00893 0.00903 1.89787 A13 1.87491 0.00809 0.00000 0.01265 0.01267 1.88759 A14 1.87367 0.00974 0.00000 0.01540 0.01541 1.88907 A15 1.88096 -0.00783 0.00000 -0.01309 -0.01322 1.86774 A16 2.03369 -0.00581 0.00000 -0.00854 -0.00853 2.02516 A17 1.87911 0.00082 0.00000 0.00087 0.00088 1.87999 A18 1.88066 0.00047 0.00000 0.00028 0.00029 1.88095 A19 1.89299 0.00377 0.00000 0.00634 0.00633 1.89932 A20 1.89319 0.00433 0.00000 0.00733 0.00733 1.90051 A21 1.87892 -0.00369 0.00000 -0.00656 -0.00659 1.87233 A22 2.11703 -0.03277 0.00000 -0.05455 -0.05455 2.06248 A23 2.11593 -0.03399 0.00000 -0.05658 -0.05658 2.05935 D1 -0.28512 -0.00089 0.00000 -0.00189 -0.00187 -0.28699 D2 2.84777 -0.00072 0.00000 -0.00153 -0.00151 2.84626 D3 2.85441 0.00036 0.00000 0.00076 0.00074 2.85515 D4 -0.29588 0.00053 0.00000 0.00112 0.00110 -0.29478 D5 -3.11385 -0.00109 0.00000 -0.00230 -0.00234 -3.11619 D6 0.02581 0.00003 0.00000 0.00010 0.00013 0.02594 D7 3.10727 0.00018 0.00000 0.00030 0.00031 3.10758 D8 -1.05413 0.00107 0.00000 0.00242 0.00240 -1.05174 D9 0.96765 -0.00122 0.00000 -0.00267 -0.00266 0.96499 D10 -0.04311 0.00031 0.00000 0.00059 0.00061 -0.04250 D11 2.07867 0.00120 0.00000 0.00271 0.00269 2.08137 D12 -2.18273 -0.00108 0.00000 -0.00237 -0.00237 -2.18510 D13 -3.11670 -0.00021 0.00000 -0.00041 -0.00041 -3.11711 D14 1.03670 -0.00181 0.00000 -0.00354 -0.00354 1.03316 D15 -0.98542 0.00183 0.00000 0.00354 0.00354 -0.98188 D16 0.02615 -0.00013 0.00000 -0.00024 -0.00024 0.02591 D17 -2.10364 -0.00173 0.00000 -0.00337 -0.00337 -2.10701 D18 2.15743 0.00191 0.00000 0.00371 0.00371 2.16114 D19 -0.00038 0.00006 0.00000 0.00011 0.00012 -0.00026 D20 3.13999 -0.00005 0.00000 -0.00010 -0.00010 3.13989 D21 -3.14155 0.00018 0.00000 0.00035 0.00036 -3.14119 D22 -1.01906 0.00019 0.00000 0.00054 0.00054 -1.01852 D23 1.01694 0.00020 0.00000 0.00016 0.00018 1.01712 D24 1.02448 -0.00023 0.00000 -0.00083 -0.00078 1.02369 D25 -3.13621 -0.00022 0.00000 -0.00064 -0.00061 -3.13682 D26 -1.10022 -0.00021 0.00000 -0.00102 -0.00096 -1.10118 D27 -0.99438 -0.00002 0.00000 0.00039 0.00033 -0.99405 D28 1.12811 -0.00001 0.00000 0.00058 0.00051 1.12862 D29 -3.11908 -0.00000 0.00000 0.00020 0.00015 -3.11892 Item Value Threshold Converged? Maximum Force 0.145658 0.002500 NO RMS Force 0.038801 0.001667 NO Maximum Displacement 0.137459 0.010000 NO RMS Displacement 0.041826 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433482 0.000000 3 C 5.104358 3.901793 0.000000 4 O 1.232242 2.328629 6.185431 0.000000 5 O 6.207733 4.917159 1.230416 7.231602 0.000000 6 O 2.288944 1.227101 4.285297 2.681473 5.083003 7 C 2.539700 1.481454 2.566933 3.654240 3.701778 8 C 3.917972 2.581858 1.475729 4.902553 2.342043 9 O 1.284881 2.336446 5.285803 2.180232 6.477675 10 O 5.232081 4.285444 1.281812 6.402483 2.182204 11 H 2.802536 2.093018 2.803350 3.867740 3.960156 12 H 2.787416 2.107381 2.791764 3.999835 3.963501 13 H 4.182048 2.826846 2.087443 5.096944 2.631989 14 H 4.200071 2.827091 2.087686 5.005730 2.614147 15 H 1.910134 3.182210 6.193039 2.354061 7.393563 16 H 6.135703 5.216328 1.905625 7.313597 2.356993 6 7 8 9 10 6 O 0.000000 7 C 2.352561 0.000000 8 C 2.817680 1.550240 0.000000 9 O 3.420150 2.837723 4.366992 0.000000 10 O 4.964840 2.807770 2.387896 5.106979 0.000000 11 H 3.035514 1.097938 2.160826 2.919951 2.749774 12 H 3.079841 1.096590 2.160950 2.665001 2.709191 13 H 2.784736 2.166736 1.094088 4.707698 3.080643 14 H 2.755851 2.167163 1.093465 4.858204 3.097960 15 H 4.175472 3.764904 5.297699 0.931466 5.944288 16 H 5.883006 3.737555 3.230813 5.937897 0.931454 11 12 13 14 15 11 H 0.000000 12 H 1.764241 0.000000 13 H 3.059895 2.506078 0.000000 14 H 2.495551 3.059495 1.761618 0.000000 15 H 3.766305 3.549904 5.625072 5.765766 0.000000 16 H 3.612757 3.575995 3.848667 3.863012 6.741990 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439238 0.230164 0.014340 2 6 0 1.202939 -0.494275 -0.025929 3 6 0 -2.661647 0.041954 0.011712 4 8 0 3.507318 -0.330277 0.266398 5 8 0 -3.713175 -0.595317 -0.034109 6 8 0 1.243756 -1.717855 -0.109385 7 6 0 -0.100209 0.207099 0.041790 8 6 0 -1.372534 -0.673058 -0.056976 9 8 0 2.415721 1.493339 -0.219659 10 8 0 -2.677190 1.319355 0.116827 11 1 0 -0.133967 0.751391 0.994719 12 1 0 -0.138715 0.956865 -0.757509 13 1 0 -1.347712 -1.224700 -1.001489 14 1 0 -1.356469 -1.410441 0.750287 15 1 0 3.223598 1.956932 -0.212957 16 1 0 -3.504901 1.744685 0.156752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4814329 0.5751633 0.4991034 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 515.6554475126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.237562894 A.U. after 13 cycles Convg = 0.6727D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.062362257 RMS 0.017388514 Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01298 0.01408 0.01811 0.02061 Eigenvalues --- 0.02607 0.03050 0.03853 0.03956 0.03965 Eigenvalues --- 0.03982 0.05428 0.05445 0.10110 0.10149 Eigenvalues --- 0.13256 0.13314 0.15596 0.16000 0.21961 Eigenvalues --- 0.22050 0.24463 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26801 0.27057 0.34285 0.34372 Eigenvalues --- 0.34381 0.34449 0.37053 0.37992 0.52128 Eigenvalues --- 0.73758 0.76693 0.84910 0.92146 0.93222 Eigenvalues --- 0.94051 1.026931000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.80027 -0.80027 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 0.939 Iteration 1 RMS(Cart)= 0.04539806 RMS(Int)= 0.00322899 Iteration 2 RMS(Cart)= 0.00517511 RMS(Int)= 0.00032326 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00032293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70889 0.06236 0.10308 0.02291 0.12599 2.83488 R2 2.32860 -0.01636 0.01206 -0.04576 -0.03370 2.29490 R3 2.42807 0.05695 0.08049 -0.00465 0.07584 2.50391 R4 2.31889 -0.00973 0.00278 -0.02141 -0.01863 2.30026 R5 2.79954 0.01755 0.03078 0.01640 0.04719 2.84673 R6 2.32515 -0.01065 0.01102 -0.03394 -0.02292 2.30223 R7 2.78872 0.02138 0.03442 0.02482 0.05923 2.84796 R8 2.42227 0.05953 0.07801 0.00302 0.08103 2.50330 R9 2.92953 -0.00677 -0.01001 -0.01719 -0.02720 2.90233 R10 2.07480 0.00191 0.00464 -0.00063 0.00401 2.07881 R11 2.07226 0.00134 0.00382 -0.00169 0.00213 2.07439 R12 2.06753 0.00031 0.00046 0.00055 0.00101 2.06853 R13 2.06635 0.00031 0.00042 0.00062 0.00104 2.06739 R14 1.76022 0.04267 0.07176 -0.01031 0.06144 1.82166 R15 1.76019 0.04258 0.07201 -0.01092 0.06109 1.82128 A1 2.12168 0.00205 -0.00951 0.03900 0.02948 2.15116 A2 2.06682 -0.02562 -0.04646 -0.05042 -0.09689 1.96993 A3 2.09468 0.02357 0.05597 0.01142 0.06737 2.16206 A4 2.06820 -0.00085 0.00441 -0.01741 -0.01303 2.05517 A5 2.11542 -0.01065 -0.01810 -0.02418 -0.04231 2.07311 A6 2.09954 0.01150 0.01369 0.04149 0.05516 2.15469 A7 2.08732 0.00849 -0.00192 0.06247 0.06055 2.14787 A8 2.10463 0.01624 0.04584 -0.01134 0.03449 2.13913 A9 2.09123 -0.02473 -0.04391 -0.05113 -0.09504 1.99619 A10 2.03783 -0.01652 -0.02594 -0.04781 -0.07287 1.96496 A11 1.87698 0.00477 0.00843 0.00778 0.01715 1.89413 A12 1.89787 0.00377 0.00678 0.00012 0.00789 1.90576 A13 1.88759 0.00653 0.00952 0.03389 0.04322 1.93081 A14 1.88907 0.00777 0.01157 0.03880 0.05000 1.93907 A15 1.86774 -0.00590 -0.00993 -0.03342 -0.04445 1.82329 A16 2.02516 -0.00282 -0.00641 0.00119 -0.00514 2.02002 A17 1.87999 -0.00033 0.00066 -0.01139 -0.01076 1.86923 A18 1.88095 -0.00057 0.00022 -0.01188 -0.01170 1.86925 A19 1.89932 0.00295 0.00476 0.02069 0.02538 1.92470 A20 1.90051 0.00334 0.00550 0.02304 0.02848 1.92899 A21 1.87233 -0.00275 -0.00495 -0.02480 -0.03022 1.84211 A22 2.06248 -0.02901 -0.04097 -0.15747 -0.19844 1.86404 A23 2.05935 -0.02997 -0.04249 -0.16210 -0.20460 1.85475 D1 -0.28699 -0.00027 -0.00140 0.01050 0.00897 -0.27802 D2 2.84626 -0.00032 -0.00114 -0.00301 -0.00392 2.84234 D3 2.85515 0.00037 0.00056 0.01680 0.01714 2.87229 D4 -0.29478 0.00033 0.00082 0.00329 0.00425 -0.29054 D5 -3.11619 -0.00081 -0.00176 -0.01380 -0.01565 -3.13184 D6 0.02594 -0.00016 0.00010 -0.00761 -0.00741 0.01853 D7 3.10758 0.00029 0.00023 0.01548 0.01596 3.12354 D8 -1.05174 0.00133 0.00180 0.03342 0.03543 -1.01631 D9 0.96499 -0.00116 -0.00200 -0.00164 -0.00377 0.96122 D10 -0.04250 0.00018 0.00046 0.00144 0.00192 -0.04058 D11 2.08137 0.00122 0.00202 0.01939 0.02140 2.10276 D12 -2.18510 -0.00126 -0.00178 -0.01568 -0.01780 -2.20289 D13 -3.11711 -0.00015 -0.00031 -0.00285 -0.00316 -3.12026 D14 1.03316 -0.00182 -0.00266 -0.02184 -0.02439 1.00877 D15 -0.98188 0.00183 0.00266 0.01885 0.02139 -0.96049 D16 0.02591 -0.00010 -0.00018 -0.00144 -0.00161 0.02430 D17 -2.10701 -0.00177 -0.00253 -0.02043 -0.02285 -2.12985 D18 2.16114 0.00189 0.00279 0.02027 0.02294 2.18408 D19 -0.00026 0.00004 0.00009 0.00091 0.00099 0.00073 D20 3.13989 -0.00002 -0.00007 -0.00045 -0.00052 3.13937 D21 -3.14119 0.00016 0.00027 -0.00784 -0.00750 3.13449 D22 -1.01852 0.00007 0.00041 -0.00577 -0.00538 -1.02390 D23 1.01712 0.00027 0.00014 -0.01115 -0.01087 1.00625 D24 1.02369 0.00014 -0.00059 -0.01182 -0.01183 1.01186 D25 -3.13682 0.00005 -0.00045 -0.00975 -0.00971 3.13666 D26 -1.10118 0.00025 -0.00072 -0.01513 -0.01520 -1.11638 D27 -0.99405 -0.00038 0.00025 -0.01050 -0.01088 -1.00494 D28 1.12862 -0.00047 0.00038 -0.00843 -0.00876 1.11986 D29 -3.11892 -0.00028 0.00012 -0.01380 -0.01425 -3.13318 Item Value Threshold Converged? Maximum Force 0.062362 0.002500 NO RMS Force 0.017389 0.001667 NO Maximum Displacement 0.160526 0.010000 NO RMS Displacement 0.047707 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500155 0.000000 3 C 5.159420 3.901332 0.000000 4 O 1.214411 2.392313 6.235937 0.000000 5 O 6.269177 4.924310 1.218288 7.296304 0.000000 6 O 2.330831 1.217245 4.299747 2.748890 5.117286 7 C 2.587630 1.506424 2.576906 3.700951 3.720093 8 C 3.925833 2.530843 1.507074 4.913285 2.399770 9 O 1.325014 2.356071 5.230233 2.241499 6.421808 10 O 5.201389 4.226055 1.324692 6.362641 2.230757 11 H 2.831912 2.128965 2.840062 3.896248 3.999159 12 H 2.819306 2.135770 2.843554 4.020660 4.013263 13 H 4.200694 2.778870 2.107028 5.120265 2.686359 14 H 4.208723 2.774708 2.106596 5.022349 2.670064 15 H 1.850225 3.177209 6.183278 2.282248 7.379494 16 H 6.158864 5.184228 1.843649 7.322298 2.252708 6 7 8 9 10 6 O 0.000000 7 C 2.402654 0.000000 8 C 2.796827 1.535846 0.000000 9 O 3.442760 2.766690 4.279349 0.000000 10 O 4.932966 2.726633 2.381978 4.945122 0.000000 11 H 3.095097 1.100061 2.181595 2.818001 2.672709 12 H 3.129438 1.097719 2.185793 2.558798 2.653677 13 H 2.760121 2.173077 1.094620 4.643331 3.087579 14 H 2.723453 2.175737 1.094017 4.790333 3.105540 15 H 4.155248 3.721978 5.235072 0.963981 5.843309 16 H 5.851230 3.688285 3.192807 5.852048 0.963781 11 12 13 14 15 11 H 0.000000 12 H 1.737369 0.000000 13 H 3.087235 2.554293 0.000000 14 H 2.550611 3.091011 1.742680 0.000000 15 H 3.690177 3.498192 5.582370 5.703503 0.000000 16 H 3.584981 3.571869 3.809608 3.823407 6.728517 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475683 0.221418 -0.018131 2 6 0 -1.181961 -0.536181 0.034693 3 6 0 2.679675 0.016786 -0.014178 4 8 0 -3.542917 -0.300097 -0.270776 5 8 0 3.742158 -0.578160 0.023209 6 8 0 -1.238447 -1.749859 0.108703 7 6 0 0.111875 0.232315 -0.033983 8 6 0 1.344748 -0.679030 0.057114 9 8 0 -2.325625 1.514523 0.228898 10 8 0 2.604070 1.335252 -0.117808 11 1 0 0.125690 0.810571 -0.969698 12 1 0 0.122740 0.992178 0.758151 13 1 0 1.327795 -1.247792 0.992216 14 1 0 1.328742 -1.426858 -0.741240 15 1 0 -3.203095 1.910865 0.181800 16 1 0 3.512292 1.655919 -0.152139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4037438 0.5778805 0.4995095 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 512.7212948427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.266699232 A.U. after 16 cycles Convg = 0.3458D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025235795 RMS 0.005880358 Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01298 0.01408 0.01787 0.02046 Eigenvalues --- 0.02606 0.03065 0.03903 0.03964 0.03982 Eigenvalues --- 0.04113 0.05271 0.05321 0.09692 0.10201 Eigenvalues --- 0.12983 0.13271 0.15992 0.16627 0.21609 Eigenvalues --- 0.21980 0.23842 0.24999 0.25000 0.25000 Eigenvalues --- 0.25065 0.26990 0.28222 0.34294 0.34379 Eigenvalues --- 0.34380 0.34448 0.36581 0.37551 0.46173 Eigenvalues --- 0.68763 0.76693 0.83755 0.92146 0.93222 Eigenvalues --- 0.94053 1.025781000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.01869 0.21048 -0.22917 Cosine: 0.987 > 0.840 Length: 0.820 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01634632 RMS(Int)= 0.00011927 Iteration 2 RMS(Cart)= 0.00018226 RMS(Int)= 0.00008002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83488 0.02395 0.03381 0.02166 0.05546 2.89034 R2 2.29490 -0.00812 0.00305 -0.01789 -0.01484 2.28006 R3 2.50391 0.02377 0.02598 0.00862 0.03460 2.53851 R4 2.30026 -0.00524 0.00050 -0.00937 -0.00887 2.29139 R5 2.84673 0.00397 0.01028 0.00318 0.01345 2.86018 R6 2.30223 -0.00720 0.00293 -0.01494 -0.01200 2.29023 R7 2.84796 0.00556 0.01161 0.00733 0.01894 2.86690 R8 2.50330 0.02524 0.02532 0.01173 0.03704 2.54035 R9 2.90233 -0.00273 -0.00356 -0.00873 -0.01229 2.89004 R10 2.07881 -0.00058 0.00149 -0.00342 -0.00193 2.07689 R11 2.07439 -0.00060 0.00121 -0.00333 -0.00213 2.07226 R12 2.06853 0.00057 0.00016 0.00161 0.00177 2.07030 R13 2.06739 0.00062 0.00015 0.00176 0.00191 2.06930 R14 1.82166 0.01257 0.02304 -0.00111 0.02194 1.84360 R15 1.82128 0.01249 0.02311 -0.00136 0.02175 1.84304 A1 2.15116 0.00101 -0.00235 0.01370 0.01130 2.16247 A2 1.96993 -0.00060 -0.01599 0.00996 -0.00607 1.96386 A3 2.16206 -0.00040 0.01834 -0.02352 -0.00523 2.15683 A4 2.05517 0.00211 0.00110 0.00433 0.00541 2.06058 A5 2.07311 -0.00165 -0.00631 -0.00246 -0.00879 2.06432 A6 2.15469 -0.00046 0.00521 -0.00165 0.00354 2.15824 A7 2.14787 0.00194 0.00054 0.01761 0.01815 2.16602 A8 2.13913 -0.00075 0.01463 -0.02397 -0.00934 2.12979 A9 1.99619 -0.00118 -0.01518 0.00637 -0.00880 1.98738 A10 1.96496 -0.00120 -0.00928 -0.00162 -0.01069 1.95427 A11 1.89413 -0.00016 0.00289 -0.00760 -0.00450 1.88963 A12 1.90576 -0.00006 0.00222 -0.00669 -0.00425 1.90151 A13 1.93081 0.00102 0.00371 0.00814 0.01179 1.94260 A14 1.93907 0.00093 0.00447 0.00683 0.01119 1.95026 A15 1.82329 -0.00050 -0.00386 0.00068 -0.00348 1.81981 A16 2.02002 0.00046 -0.00205 0.00692 0.00487 2.02489 A17 1.86923 -0.00024 0.00000 -0.00155 -0.00155 1.86768 A18 1.86925 -0.00008 -0.00015 -0.00018 -0.00033 1.86892 A19 1.92470 0.00026 0.00193 0.00236 0.00427 1.92896 A20 1.92899 0.00008 0.00221 0.00076 0.00295 1.93194 A21 1.84211 -0.00060 -0.00207 -0.01001 -0.01214 1.82997 A22 1.86404 0.00183 -0.01621 0.01308 -0.00313 1.86090 A23 1.85475 0.00105 -0.01679 0.00830 -0.00849 1.84626 D1 -0.27802 0.00024 -0.00026 0.01099 0.01077 -0.26725 D2 2.84234 0.00047 -0.00042 0.02218 0.02183 2.86418 D3 2.87229 -0.00016 0.00049 -0.00644 -0.00602 2.86627 D4 -0.29054 0.00006 0.00033 0.00475 0.00504 -0.28549 D5 -3.13184 -0.00002 -0.00083 0.00296 0.00202 -3.12982 D6 0.01853 -0.00044 -0.00011 -0.01481 -0.01480 0.00373 D7 3.12354 0.00000 0.00037 0.00705 0.00745 3.13099 D8 -1.01631 0.00039 0.00121 0.01091 0.01215 -1.00416 D9 0.96122 -0.00031 -0.00068 0.00429 0.00358 0.96480 D10 -0.04058 0.00027 0.00018 0.01900 0.01919 -0.02138 D11 2.10276 0.00066 0.00102 0.02286 0.02389 2.12665 D12 -2.20289 -0.00004 -0.00087 0.01624 0.01532 -2.18758 D13 -3.12026 0.00005 -0.00015 0.00113 0.00099 -3.11928 D14 1.00877 -0.00041 -0.00127 -0.00549 -0.00674 1.00203 D15 -0.96049 0.00041 0.00121 0.00677 0.00799 -0.95250 D16 0.02430 -0.00001 -0.00009 -0.00227 -0.00237 0.02193 D17 -2.12985 -0.00048 -0.00120 -0.00889 -0.01010 -2.13995 D18 2.18408 0.00035 0.00128 0.00336 0.00463 2.18871 D19 0.00073 -0.00003 0.00005 -0.00158 -0.00150 -0.00077 D20 3.13937 0.00004 -0.00003 0.00189 0.00183 3.14120 D21 3.13449 -0.00000 -0.00006 -0.00714 -0.00718 3.12731 D22 -1.02390 0.00023 0.00002 -0.00225 -0.00223 -1.02613 D23 1.00625 -0.00031 -0.00016 -0.01263 -0.01277 0.99348 D24 1.01186 0.00030 -0.00040 -0.00207 -0.00233 1.00953 D25 3.13666 0.00053 -0.00032 0.00282 0.00262 3.13928 D26 -1.11638 -0.00000 -0.00050 -0.00756 -0.00791 -1.12429 D27 -1.00494 -0.00027 -0.00013 -0.01196 -0.01224 -1.01718 D28 1.11986 -0.00004 -0.00005 -0.00708 -0.00729 1.11257 D29 -3.13318 -0.00057 -0.00023 -0.01746 -0.01783 3.13218 Item Value Threshold Converged? Maximum Force 0.025236 0.002500 NO RMS Force 0.005880 0.001667 NO Maximum Displacement 0.052818 0.010000 NO RMS Displacement 0.016291 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529504 0.000000 3 C 5.190738 3.908885 0.000000 4 O 1.206557 2.419450 6.266775 0.000000 5 O 6.299655 4.931121 1.211936 7.328649 0.000000 6 O 2.356825 1.212553 4.302054 2.787418 5.122693 7 C 2.612191 1.513544 2.583784 3.724325 3.725039 8 C 3.942621 2.522257 1.517097 4.931724 2.414988 9 O 1.343321 2.391196 5.256886 2.247905 6.445450 10 O 5.231761 4.241976 1.344294 6.391040 2.236950 11 H 2.839763 2.131089 2.854897 3.908911 4.010443 12 H 2.833463 2.138046 2.863790 4.026562 4.028895 13 H 4.222055 2.771154 2.115248 5.140182 2.703326 14 H 4.220024 2.759180 2.115791 5.040222 2.688222 15 H 1.872445 3.222997 6.221457 2.290775 7.414392 16 H 6.201477 5.210290 1.863207 7.362544 2.254053 6 7 8 9 10 6 O 0.000000 7 C 2.407365 0.000000 8 C 2.788051 1.529341 0.000000 9 O 3.474984 2.786700 4.294176 0.000000 10 O 4.946338 2.735893 2.399828 4.963157 0.000000 11 H 3.101741 1.099042 2.183582 2.815605 2.682246 12 H 3.124963 1.096592 2.187202 2.569020 2.675687 13 H 2.745711 2.171135 1.095555 4.666528 3.109448 14 H 2.709039 2.172889 1.095029 4.803696 3.126503 15 H 4.199954 3.753903 5.261479 0.975589 5.871561 16 H 5.872492 3.708349 3.217669 5.883109 0.975292 11 12 13 14 15 11 H 0.000000 12 H 1.733334 0.000000 13 H 3.090447 2.558553 0.000000 14 H 2.560017 3.093141 1.736153 0.000000 15 H 3.700644 3.520175 5.616945 5.728146 0.000000 16 H 3.607353 3.606919 3.837484 3.850278 6.769594 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495342 0.216460 -0.027277 2 6 0 -1.176196 -0.555460 0.030837 3 6 0 2.691281 0.010287 -0.013174 4 8 0 -3.563108 -0.292726 -0.264733 5 8 0 3.754884 -0.569919 0.016791 6 8 0 -1.225726 -1.764404 0.110114 7 6 0 0.116818 0.229117 -0.027201 8 6 0 1.342790 -0.681326 0.056291 9 8 0 -2.336630 1.526203 0.225496 10 8 0 2.611755 1.348481 -0.113376 11 1 0 0.120268 0.819440 -0.954238 12 1 0 0.113625 0.980405 0.771592 13 1 0 1.327686 -1.261586 0.985436 14 1 0 1.323812 -1.430081 -0.742517 15 1 0 -3.223778 1.929223 0.177357 16 1 0 3.532869 1.667052 -0.148819 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3585186 0.5735301 0.4951669 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 510.4092738937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -570.269412335 A.U. after 13 cycles Convg = 0.4967D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010059085 RMS 0.002058099 Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.12D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01292 0.01408 0.01790 0.02030 Eigenvalues --- 0.02595 0.03078 0.03850 0.03963 0.03982 Eigenvalues --- 0.04154 0.05263 0.05266 0.09643 0.10248 Eigenvalues --- 0.12928 0.13314 0.16005 0.16800 0.21939 Eigenvalues --- 0.21999 0.22416 0.25000 0.25000 0.25004 Eigenvalues --- 0.25122 0.26918 0.28487 0.34299 0.34377 Eigenvalues --- 0.34409 0.34453 0.36533 0.38304 0.41090 Eigenvalues --- 0.69389 0.76692 0.82790 0.92200 0.93310 Eigenvalues --- 0.94047 1.025491000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.06573 -0.05108 0.05628 -0.07094 Cosine: 0.974 > 0.710 Length: 0.726 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01625346 RMS(Int)= 0.00010911 Iteration 2 RMS(Cart)= 0.00018092 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002804 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89034 0.00862 0.01523 0.00634 0.02157 2.91191 R2 2.28006 0.00020 -0.00033 -0.00235 -0.00268 2.27738 R3 2.53851 0.00848 0.01099 0.00220 0.01319 2.55170 R4 2.29139 -0.00179 -0.00059 -0.00297 -0.00356 2.28783 R5 2.86018 0.00067 0.00448 -0.00159 0.00289 2.86308 R6 2.29023 -0.00081 -0.00008 -0.00297 -0.00305 2.28717 R7 2.86690 -0.00073 0.00536 -0.00567 -0.00030 2.86659 R8 2.54035 0.01006 0.01099 0.00443 0.01542 2.55577 R9 2.89004 -0.00044 -0.00215 -0.00066 -0.00281 2.88723 R10 2.07689 -0.00010 0.00037 -0.00093 -0.00056 2.07633 R11 2.07226 0.00007 0.00025 -0.00032 -0.00007 2.07219 R12 2.07030 0.00014 0.00017 0.00037 0.00054 2.07084 R13 2.06930 0.00016 0.00018 0.00043 0.00061 2.06992 R14 1.84360 0.00105 0.00912 -0.00581 0.00331 1.84691 R15 1.84304 0.00104 0.00913 -0.00585 0.00327 1.84631 A1 2.16247 -0.00062 0.00028 0.00028 0.00053 2.16300 A2 1.96386 -0.00235 -0.00621 -0.00434 -0.01058 1.95329 A3 2.15683 0.00298 0.00593 0.00416 0.01007 2.16689 A4 2.06058 -0.00028 0.00058 -0.00271 -0.00213 2.05845 A5 2.06432 -0.00086 -0.00291 -0.00155 -0.00446 2.05986 A6 2.15824 0.00114 0.00233 0.00419 0.00652 2.16476 A7 2.16602 -0.00049 0.00190 0.00043 0.00233 2.16834 A8 2.12979 0.00244 0.00422 0.00265 0.00687 2.13666 A9 1.98738 -0.00196 -0.00612 -0.00308 -0.00921 1.97817 A10 1.95427 0.00071 -0.00422 0.00583 0.00168 1.95595 A11 1.88963 -0.00025 0.00075 -0.00196 -0.00113 1.88850 A12 1.90151 -0.00047 0.00048 -0.00539 -0.00483 1.89668 A13 1.94260 -0.00011 0.00231 0.00000 0.00229 1.94488 A14 1.95026 -0.00009 0.00256 -0.00149 0.00104 1.95130 A15 1.81981 0.00015 -0.00182 0.00258 0.00066 1.82047 A16 2.02489 -0.00026 -0.00036 -0.00060 -0.00095 2.02394 A17 1.86768 -0.00003 -0.00020 -0.00135 -0.00154 1.86614 A18 1.86892 -0.00005 -0.00017 -0.00165 -0.00182 1.86709 A19 1.92896 0.00022 0.00110 0.00151 0.00260 1.93157 A20 1.93194 0.00022 0.00113 0.00117 0.00230 1.93424 A21 1.82997 -0.00009 -0.00171 0.00094 -0.00080 1.82917 A22 1.86090 0.00030 -0.00698 0.00482 -0.00216 1.85874 A23 1.84626 0.00047 -0.00757 0.00620 -0.00137 1.84489 D1 -0.26725 0.00005 0.00071 0.00600 0.00670 -0.26054 D2 2.86418 -0.00003 0.00127 -0.00024 0.00105 2.86523 D3 2.86627 0.00048 -0.00009 0.01932 0.01920 2.88547 D4 -0.28549 0.00040 0.00047 0.01308 0.01355 -0.27195 D5 -3.12982 -0.00026 -0.00026 -0.00786 -0.00814 -3.13796 D6 0.00373 0.00015 -0.00107 0.00539 0.00434 0.00807 D7 3.13099 0.00013 0.00075 0.01141 0.01217 -3.14002 D8 -1.00416 0.00028 0.00149 0.01388 0.01538 -0.98878 D9 0.96480 0.00009 -0.00001 0.01319 0.01317 0.97796 D10 -0.02138 0.00003 0.00133 0.00475 0.00608 -0.01530 D11 2.12665 0.00018 0.00207 0.00721 0.00929 2.13594 D12 -2.18758 -0.00001 0.00058 0.00652 0.00708 -2.18050 D13 -3.11928 -0.00006 -0.00001 -0.00365 -0.00366 -3.12294 D14 1.00203 -0.00014 -0.00105 -0.00414 -0.00519 0.99683 D15 -0.95250 -0.00000 0.00109 -0.00385 -0.00276 -0.95526 D16 0.02193 0.00004 -0.00020 0.00176 0.00156 0.02349 D17 -2.13995 -0.00003 -0.00124 0.00127 0.00003 -2.13992 D18 2.18871 0.00010 0.00090 0.00156 0.00246 2.19117 D19 -0.00077 0.00005 -0.00008 0.00263 0.00255 0.00178 D20 3.14120 -0.00005 0.00011 -0.00266 -0.00256 3.13864 D21 3.12731 0.00008 -0.00056 0.00209 0.00154 3.12885 D22 -1.02613 0.00001 -0.00019 0.00106 0.00087 -1.02526 D23 0.99348 0.00017 -0.00099 0.00381 0.00284 0.99632 D24 1.00953 -0.00002 -0.00038 0.00051 0.00018 1.00971 D25 3.13928 -0.00008 -0.00001 -0.00052 -0.00049 3.13879 D26 -1.12429 0.00007 -0.00081 0.00223 0.00148 -1.12282 D27 -1.01718 -0.00008 -0.00094 -0.00177 -0.00276 -1.01994 D28 1.11257 -0.00014 -0.00057 -0.00280 -0.00344 1.10914 D29 3.13218 0.00001 -0.00137 -0.00005 -0.00147 3.13071 Item Value Threshold Converged? Maximum Force 0.010059 0.002500 NO RMS Force 0.002058 0.001667 NO Maximum Displacement 0.055644 0.010000 NO RMS Displacement 0.016316 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540916 0.000000 3 C 5.196906 3.909629 0.000000 4 O 1.205138 2.428972 6.272878 0.000000 5 O 6.306846 4.932277 1.210320 7.336616 0.000000 6 O 2.363972 1.210668 4.310948 2.794692 5.134042 7 C 2.619819 1.515075 2.581617 3.730922 3.722223 8 C 3.952262 2.523722 1.516937 4.941162 2.414927 9 O 1.350301 2.398104 5.244274 2.258951 6.433261 10 O 5.222158 4.233505 1.352456 6.381517 2.247052 11 H 2.836672 2.131367 2.854421 3.906955 4.009688 12 H 2.838818 2.135804 2.863379 4.029736 4.026316 13 H 4.238997 2.774617 2.114160 5.156564 2.701053 14 H 4.231210 2.764032 2.114521 5.052636 2.688314 15 H 1.878313 3.233293 6.208900 2.305235 7.402403 16 H 6.192647 5.204145 1.870575 7.354046 2.267270 6 7 8 9 10 6 O 0.000000 7 C 2.411274 0.000000 8 C 2.797305 1.527855 0.000000 9 O 3.482657 2.780207 4.289765 0.000000 10 O 4.947066 2.725035 2.399152 4.928952 0.000000 11 H 3.106167 1.098746 2.183683 2.787440 2.671235 12 H 3.122475 1.096557 2.186598 2.566895 2.664329 13 H 2.754938 2.171922 1.095843 4.676574 3.109580 14 H 2.724961 2.173477 1.095353 4.798561 3.127512 15 H 4.212278 3.749410 5.259196 0.977342 5.834704 16 H 5.876976 3.699434 3.219272 5.847146 0.977025 11 12 13 14 15 11 H 0.000000 12 H 1.733520 0.000000 13 H 3.091805 2.559143 0.000000 14 H 2.561976 3.093967 1.736106 0.000000 15 H 3.673121 3.518954 5.630843 5.725277 0.000000 16 H 3.597704 3.596135 3.839714 3.854233 6.729325 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500028 0.217937 -0.024478 2 6 0 -1.174329 -0.565040 0.037912 3 6 0 2.692642 0.008277 -0.017202 4 8 0 -3.568531 -0.286258 -0.262059 5 8 0 3.757845 -0.565894 0.006161 6 8 0 -1.231366 -1.772055 0.112606 7 6 0 0.119785 0.220756 -0.019066 8 6 0 1.346389 -0.687515 0.050412 9 8 0 -2.319248 1.534800 0.213229 10 8 0 2.596329 1.354646 -0.101756 11 1 0 0.116461 0.821281 -0.939175 12 1 0 0.115981 0.962457 0.788586 13 1 0 1.338595 -1.278137 0.973438 14 1 0 1.328451 -1.428450 -0.756119 15 1 0 -3.202045 1.950530 0.158154 16 1 0 3.515567 1.683919 -0.135802 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3328349 0.5743975 0.4950895 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.8784098616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269811618 A.U. after 12 cycles Convg = 0.6094D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004183259 RMS 0.000824475 Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 5.42D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01264 0.01408 0.01794 0.02045 Eigenvalues --- 0.02513 0.03157 0.03852 0.03962 0.03982 Eigenvalues --- 0.04142 0.05247 0.05251 0.09728 0.10296 Eigenvalues --- 0.12940 0.13308 0.15993 0.16554 0.21592 Eigenvalues --- 0.21900 0.22869 0.24998 0.25000 0.25038 Eigenvalues --- 0.25122 0.27073 0.30020 0.34275 0.34366 Eigenvalues --- 0.34402 0.34469 0.35302 0.37491 0.38427 Eigenvalues --- 0.71934 0.76700 0.80650 0.92214 0.93478 Eigenvalues --- 0.94056 1.025041000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.30230 -0.17286 -0.15233 0.03126 -0.00837 Cosine: 0.995 > 0.670 Length: 0.904 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00961156 RMS(Int)= 0.00004824 Iteration 2 RMS(Cart)= 0.00006753 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91191 0.00418 0.01196 0.00366 0.01562 2.92753 R2 2.27738 -0.00009 -0.00183 0.00030 -0.00152 2.27586 R3 2.55170 0.00301 0.00763 0.00020 0.00782 2.55952 R4 2.28783 0.00002 -0.00177 0.00065 -0.00111 2.28672 R5 2.86308 -0.00024 0.00188 -0.00177 0.00011 2.86318 R6 2.28717 -0.00019 -0.00183 0.00037 -0.00146 2.28571 R7 2.86659 -0.00020 0.00139 -0.00153 -0.00014 2.86646 R8 2.55577 0.00408 0.00847 0.00139 0.00986 2.56563 R9 2.88723 0.00009 -0.00193 0.00153 -0.00040 2.88683 R10 2.07633 -0.00014 -0.00046 -0.00020 -0.00066 2.07567 R11 2.07219 0.00007 -0.00030 0.00052 0.00022 2.07241 R12 2.07084 0.00002 0.00038 -0.00020 0.00017 2.07102 R13 2.06992 0.00008 0.00041 0.00003 0.00044 2.07036 R14 1.84691 -0.00043 0.00323 -0.00262 0.00061 1.84752 R15 1.84631 -0.00055 0.00321 -0.00283 0.00038 1.84669 A1 2.16300 -0.00021 0.00084 -0.00080 0.00002 2.16301 A2 1.95329 -0.00002 -0.00228 -0.00053 -0.00283 1.95046 A3 2.16689 0.00024 0.00145 0.00138 0.00280 2.16970 A4 2.05845 0.00010 0.00040 -0.00074 -0.00034 2.05811 A5 2.05986 -0.00020 -0.00172 -0.00052 -0.00224 2.05762 A6 2.16476 0.00010 0.00132 0.00132 0.00263 2.16739 A7 2.16834 -0.00010 0.00164 -0.00023 0.00140 2.16975 A8 2.13666 -0.00003 0.00059 -0.00019 0.00038 2.13704 A9 1.97817 0.00014 -0.00224 0.00046 -0.00178 1.97639 A10 1.95595 0.00016 0.00051 -0.00014 0.00036 1.95631 A11 1.88850 -0.00003 -0.00122 0.00145 0.00020 1.88870 A12 1.89668 -0.00006 -0.00212 0.00028 -0.00186 1.89483 A13 1.94488 -0.00004 0.00133 -0.00019 0.00114 1.94603 A14 1.95130 -0.00011 0.00075 -0.00132 -0.00056 1.95074 A15 1.82047 0.00007 0.00066 0.00002 0.00069 1.82116 A16 2.02394 0.00028 0.00039 0.00129 0.00168 2.02561 A17 1.86614 -0.00009 -0.00041 -0.00046 -0.00087 1.86527 A18 1.86709 -0.00002 -0.00032 0.00029 -0.00003 1.86706 A19 1.93157 -0.00008 0.00081 -0.00075 0.00006 1.93163 A20 1.93424 -0.00014 0.00048 -0.00084 -0.00035 1.93389 A21 1.82917 0.00004 -0.00118 0.00044 -0.00073 1.82844 A22 1.85874 0.00074 0.00303 0.00000 0.00303 1.86177 A23 1.84489 0.00059 0.00270 -0.00071 0.00199 1.84688 D1 -0.26054 0.00033 0.00320 0.01296 0.01616 -0.24438 D2 2.86523 0.00040 0.00322 0.01687 0.02008 2.88531 D3 2.88547 0.00003 0.00464 0.00119 0.00583 2.89130 D4 -0.27195 0.00011 0.00466 0.00510 0.00975 -0.26219 D5 -3.13796 0.00011 -0.00186 0.00536 0.00350 -3.13446 D6 0.00807 -0.00019 -0.00043 -0.00644 -0.00687 0.00119 D7 -3.14002 0.00002 0.00428 0.00395 0.00823 -3.13180 D8 -0.98878 0.00005 0.00543 0.00463 0.01005 -0.97873 D9 0.97796 0.00009 0.00451 0.00552 0.01003 0.98800 D10 -0.01530 0.00010 0.00428 0.00810 0.01238 -0.00292 D11 2.13594 0.00013 0.00543 0.00878 0.01421 2.15015 D12 -2.18050 0.00017 0.00451 0.00967 0.01419 -2.16631 D13 -3.12294 0.00008 -0.00091 0.00440 0.00349 -3.11944 D14 0.99683 0.00006 -0.00191 0.00486 0.00294 0.99977 D15 -0.95526 0.00007 -0.00026 0.00444 0.00418 -0.95108 D16 0.02349 -0.00007 0.00020 -0.00534 -0.00514 0.01836 D17 -2.13992 -0.00009 -0.00080 -0.00488 -0.00569 -2.14561 D18 2.19117 -0.00008 0.00085 -0.00530 -0.00445 2.18672 D19 0.00178 -0.00008 0.00056 -0.00487 -0.00431 -0.00252 D20 3.13864 0.00007 -0.00053 0.00467 0.00414 -3.14040 D21 3.12885 0.00004 -0.00029 0.00321 0.00292 3.13176 D22 -1.02526 0.00006 0.00010 0.00295 0.00305 -1.02221 D23 0.99632 -0.00002 -0.00054 0.00252 0.00198 0.99830 D24 1.00971 0.00000 0.00002 0.00157 0.00158 1.01129 D25 3.13879 0.00002 0.00041 0.00132 0.00172 3.14051 D26 -1.12282 -0.00006 -0.00024 0.00089 0.00064 -1.12217 D27 -1.01994 0.00001 -0.00217 0.00251 0.00035 -1.01960 D28 1.10914 0.00003 -0.00178 0.00225 0.00048 1.10962 D29 3.13071 -0.00006 -0.00242 0.00182 -0.00059 3.13012 Item Value Threshold Converged? Maximum Force 0.004183 0.002500 NO RMS Force 0.000824 0.001667 YES Maximum Displacement 0.028611 0.010000 NO RMS Displacement 0.009624 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549181 0.000000 3 C 5.203613 3.910513 0.000000 4 O 1.204331 2.435832 6.280927 0.000000 5 O 6.313457 4.932705 1.209547 7.344334 0.000000 6 O 2.370623 1.210078 4.314011 2.800301 5.137235 7 C 2.625210 1.515132 2.582728 3.737222 3.722734 8 C 3.959155 2.523898 1.516863 4.948506 2.415080 9 O 1.354441 2.406189 5.245732 2.263636 6.434971 10 O 5.226627 4.235288 1.357673 6.388375 2.251271 11 H 2.835795 2.131309 2.857455 3.913501 4.011225 12 H 2.844609 2.134569 2.864300 4.032417 4.027273 13 H 4.248077 2.773588 2.113506 5.161647 2.701831 14 H 4.236982 2.764914 2.114602 5.062153 2.687662 15 H 1.884178 3.243847 6.210586 2.314576 7.404248 16 H 6.196936 5.206287 1.876586 7.360907 2.274367 6 7 8 9 10 6 O 0.000000 7 C 2.412479 0.000000 8 C 2.800285 1.527646 0.000000 9 O 3.490673 2.781919 4.293294 0.000000 10 O 4.951535 2.726612 2.401935 4.925083 0.000000 11 H 3.110847 1.098395 2.184050 2.774705 2.671981 12 H 3.118188 1.096671 2.186098 2.574699 2.666550 13 H 2.751951 2.171850 1.095935 4.687631 3.114284 14 H 2.733428 2.173215 1.095587 4.798604 3.129385 15 H 4.223533 3.752458 5.263772 0.977664 5.830001 16 H 5.882303 3.701276 3.222949 5.842304 0.977228 11 12 13 14 15 11 H 0.000000 12 H 1.733796 0.000000 13 H 3.092020 2.558820 0.000000 14 H 2.562143 3.093656 1.735875 0.000000 15 H 3.663604 3.525668 5.642475 5.727447 0.000000 16 H 3.598371 3.598670 3.845957 3.856989 6.722980 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504481 0.218928 -0.028567 2 6 0 -1.172619 -0.569623 0.036946 3 6 0 2.694798 0.007023 -0.014888 4 8 0 -3.574844 -0.286619 -0.250281 5 8 0 3.759940 -0.565936 -0.000943 6 8 0 -1.231472 -1.775822 0.113814 7 6 0 0.120695 0.217929 -0.015241 8 6 0 1.348436 -0.689134 0.044678 9 8 0 -2.317123 1.540589 0.200824 10 8 0 2.595919 1.358921 -0.091501 11 1 0 0.114811 0.827566 -0.928904 12 1 0 0.116336 0.950892 0.800500 13 1 0 1.341273 -1.289923 0.961234 14 1 0 1.330948 -1.421924 -0.769585 15 1 0 -3.197831 1.961881 0.148933 16 1 0 3.514128 1.691700 -0.125048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3193669 0.5737673 0.4941082 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3311040491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269900689 A.U. after 12 cycles Convg = 0.4963D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000893570 RMS 0.000222561 Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.82D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01173 0.01407 0.01790 0.02110 Eigenvalues --- 0.02286 0.03351 0.03845 0.03966 0.03982 Eigenvalues --- 0.04131 0.05246 0.05259 0.09712 0.10299 Eigenvalues --- 0.12940 0.13330 0.15614 0.16012 0.21495 Eigenvalues --- 0.21912 0.22821 0.24953 0.25001 0.25007 Eigenvalues --- 0.25124 0.27087 0.30337 0.34067 0.34363 Eigenvalues --- 0.34410 0.34472 0.34889 0.37246 0.38720 Eigenvalues --- 0.74350 0.76700 0.78053 0.92179 0.93558 Eigenvalues --- 0.94160 1.030871000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 0.88527 0.38365 -0.23209 -0.04832 0.00386 DIIS coeff's: 0.00763 Cosine: 0.924 > 0.500 Length: 0.900 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00857670 RMS(Int)= 0.00003946 Iteration 2 RMS(Cart)= 0.00005594 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92753 0.00078 0.00355 0.00220 0.00575 2.93328 R2 2.27586 -0.00010 -0.00083 0.00033 -0.00050 2.27536 R3 2.55952 -0.00038 0.00223 -0.00029 0.00195 2.56147 R4 2.28672 0.00001 -0.00097 0.00063 -0.00034 2.28638 R5 2.86318 -0.00045 0.00041 -0.00132 -0.00092 2.86227 R6 2.28571 0.00012 -0.00094 0.00063 -0.00031 2.28540 R7 2.86646 -0.00035 -0.00040 -0.00039 -0.00079 2.86567 R8 2.56563 0.00028 0.00266 0.00045 0.00311 2.56874 R9 2.88683 0.00014 -0.00075 0.00101 0.00027 2.88710 R10 2.07567 -0.00005 -0.00024 -0.00006 -0.00030 2.07537 R11 2.07241 0.00006 -0.00018 0.00037 0.00019 2.07260 R12 2.07102 0.00000 0.00018 -0.00011 0.00006 2.07108 R13 2.07036 -0.00003 0.00017 -0.00011 0.00006 2.07042 R14 1.84752 -0.00082 0.00019 -0.00081 -0.00061 1.84690 R15 1.84669 -0.00089 0.00020 -0.00096 -0.00075 1.84594 A1 2.16301 0.00005 0.00031 -0.00017 0.00014 2.16316 A2 1.95046 0.00010 -0.00116 0.00061 -0.00054 1.94992 A3 2.16970 -0.00015 0.00085 -0.00044 0.00041 2.17011 A4 2.05811 -0.00014 -0.00023 -0.00032 -0.00055 2.05756 A5 2.05762 0.00011 -0.00060 0.00031 -0.00029 2.05733 A6 2.16739 0.00004 0.00081 0.00004 0.00085 2.16824 A7 2.16975 0.00003 0.00046 -0.00002 0.00043 2.17017 A8 2.13704 -0.00018 0.00060 -0.00093 -0.00034 2.13670 A9 1.97639 0.00016 -0.00106 0.00098 -0.00009 1.97630 A10 1.95631 -0.00000 0.00112 -0.00095 0.00016 1.95647 A11 1.88870 0.00007 -0.00078 0.00171 0.00091 1.88961 A12 1.89483 0.00000 -0.00140 0.00063 -0.00079 1.89403 A13 1.94603 -0.00003 0.00032 -0.00003 0.00030 1.94632 A14 1.95074 -0.00004 0.00006 -0.00081 -0.00073 1.95000 A15 1.82116 0.00001 0.00058 -0.00042 0.00018 1.82134 A16 2.02561 0.00000 -0.00015 0.00056 0.00042 2.02603 A17 1.86527 0.00011 -0.00025 0.00104 0.00078 1.86605 A18 1.86706 -0.00005 -0.00037 -0.00017 -0.00054 1.86653 A19 1.93163 -0.00010 0.00051 -0.00094 -0.00043 1.93120 A20 1.93389 0.00002 0.00038 -0.00058 -0.00019 1.93369 A21 1.82844 0.00002 -0.00018 0.00011 -0.00006 1.82838 A22 1.86177 0.00005 0.00165 -0.00049 0.00116 1.86293 A23 1.84688 -0.00003 0.00187 -0.00142 0.00046 1.84734 D1 -0.24438 0.00009 0.00026 0.00732 0.00758 -0.23680 D2 2.88531 0.00011 -0.00116 0.01033 0.00917 2.89448 D3 2.89130 0.00033 0.00407 0.00777 0.01184 2.90314 D4 -0.26219 0.00034 0.00265 0.01078 0.01343 -0.24876 D5 -3.13446 -0.00011 -0.00232 -0.00010 -0.00242 -3.13689 D6 0.00119 0.00013 0.00149 0.00035 0.00185 0.00305 D7 -3.13180 0.00004 0.00242 0.00320 0.00562 -3.12618 D8 -0.97873 0.00004 0.00300 0.00374 0.00674 -0.97199 D9 0.98800 0.00009 0.00258 0.00442 0.00701 0.99501 D10 -0.00292 0.00005 0.00089 0.00642 0.00731 0.00439 D11 2.15015 0.00006 0.00148 0.00696 0.00843 2.15858 D12 -2.16631 0.00010 0.00106 0.00764 0.00871 -2.15760 D13 -3.11944 -0.00016 -0.00131 -0.00419 -0.00550 -3.12495 D14 0.99977 -0.00012 -0.00167 -0.00418 -0.00586 0.99392 D15 -0.95108 -0.00017 -0.00120 -0.00469 -0.00589 -0.95697 D16 0.01836 0.00011 0.00094 0.00290 0.00384 0.02220 D17 -2.14561 0.00015 0.00058 0.00291 0.00349 -2.14212 D18 2.18672 0.00010 0.00105 0.00240 0.00345 2.19017 D19 -0.00252 0.00013 0.00111 0.00336 0.00448 0.00195 D20 -3.14040 -0.00014 -0.00109 -0.00358 -0.00467 3.13811 D21 3.13176 -0.00000 -0.00010 0.00230 0.00220 3.13396 D22 -1.02221 0.00007 -0.00014 0.00336 0.00322 -1.01899 D23 0.99830 0.00005 0.00019 0.00258 0.00276 1.00106 D24 1.01129 -0.00007 -0.00008 0.00079 0.00070 1.01199 D25 3.14051 -0.00000 -0.00012 0.00184 0.00171 -3.14096 D26 -1.12217 -0.00002 0.00021 0.00106 0.00126 -1.12091 D27 -1.01960 -0.00003 -0.00111 0.00185 0.00075 -1.01885 D28 1.10962 0.00004 -0.00115 0.00290 0.00176 1.11138 D29 3.13012 0.00001 -0.00082 0.00212 0.00131 3.13143 Item Value Threshold Converged? Maximum Force 0.000894 0.002500 YES RMS Force 0.000223 0.001667 YES Maximum Displacement 0.029161 0.010000 NO RMS Displacement 0.008582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552224 0.000000 3 C 5.205730 3.910078 0.000000 4 O 1.204067 2.438475 6.283503 0.000000 5 O 6.315745 4.932371 1.209383 7.347126 0.000000 6 O 2.372811 1.209898 4.314281 2.801984 5.137795 7 C 2.627183 1.514646 2.582831 3.739607 3.722830 8 C 3.961767 2.523745 1.516446 4.951076 2.414828 9 O 1.355473 2.409169 5.245671 2.264579 6.435132 10 O 5.228606 4.235563 1.359319 6.391729 2.252384 11 H 2.835054 2.131447 2.858230 3.916474 4.013094 12 H 2.848171 2.133634 2.863677 4.034398 4.025419 13 H 4.251070 2.771793 2.113758 5.162181 2.700513 14 H 4.238956 2.765960 2.113862 5.065726 2.688913 15 H 1.885617 3.247297 6.210175 2.316865 7.404026 16 H 6.198491 5.206193 1.878035 7.364046 2.275913 6 7 8 9 10 6 O 0.000000 7 C 2.412420 0.000000 8 C 2.800936 1.527787 0.000000 9 O 3.494239 2.781945 4.294937 0.000000 10 O 4.952625 2.727338 2.402849 4.922554 0.000000 11 H 3.113555 1.098239 2.184268 2.763206 2.674820 12 H 3.115166 1.096771 2.185777 2.582946 2.664462 13 H 2.747711 2.171690 1.095968 4.695281 3.114565 14 H 2.738550 2.173225 1.095620 4.796086 3.131274 15 H 4.227759 3.752647 5.265250 0.977339 5.827058 16 H 5.883112 3.701613 3.223499 5.838967 0.976829 11 12 13 14 15 11 H 0.000000 12 H 1.733874 0.000000 13 H 3.091945 2.558691 0.000000 14 H 2.561826 3.093421 1.735884 0.000000 15 H 3.653482 3.532951 5.649823 5.724933 0.000000 16 H 3.601440 3.595692 3.845442 3.859208 6.719064 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506274 0.218961 -0.026952 2 6 0 -1.171702 -0.571044 0.037912 3 6 0 2.695103 0.006314 -0.018523 4 8 0 -3.577608 -0.287512 -0.240273 5 8 0 3.760478 -0.565881 -0.005152 6 8 0 -1.231078 -1.777017 0.115101 7 6 0 0.120873 0.216852 -0.013293 8 6 0 1.349231 -0.690156 0.037740 9 8 0 -2.315972 1.543744 0.187620 10 8 0 2.595896 1.360618 -0.079883 11 1 0 0.112640 0.833030 -0.922351 12 1 0 0.118534 0.943781 0.807972 13 1 0 1.342840 -1.298539 0.949319 14 1 0 1.330906 -1.416244 -0.782529 15 1 0 -3.195573 1.966551 0.135377 16 1 0 3.513544 1.694240 -0.108390 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3158821 0.5736452 0.4937435 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.1781811409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269914173 A.U. after 11 cycles Convg = 0.7448D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001219839 RMS 0.000235817 Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 3.27D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00828 0.01408 0.01756 0.01824 Eigenvalues --- 0.02713 0.03763 0.03964 0.03982 0.04112 Eigenvalues --- 0.04167 0.05249 0.05261 0.09653 0.10268 Eigenvalues --- 0.12940 0.13449 0.15541 0.16015 0.21344 Eigenvalues --- 0.22033 0.23471 0.24903 0.25003 0.25012 Eigenvalues --- 0.25127 0.27036 0.30758 0.34178 0.34388 Eigenvalues --- 0.34392 0.34484 0.35880 0.37989 0.41430 Eigenvalues --- 0.71147 0.76687 0.81538 0.91997 0.93653 Eigenvalues --- 0.94219 1.038341000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.09429 0.18535 -0.27653 -0.03953 0.04139 DIIS coeff's: -0.01428 0.00931 Cosine: 0.976 > 0.500 Length: 1.039 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00981410 RMS(Int)= 0.00005316 Iteration 2 RMS(Cart)= 0.00007095 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93328 -0.00043 0.00231 0.00086 0.00317 2.93645 R2 2.27536 -0.00004 -0.00026 0.00005 -0.00020 2.27515 R3 2.56147 -0.00122 0.00053 -0.00044 0.00010 2.56157 R4 2.28638 0.00002 -0.00016 0.00000 -0.00016 2.28622 R5 2.86227 -0.00031 -0.00068 -0.00068 -0.00137 2.86090 R6 2.28540 0.00015 -0.00026 0.00029 0.00003 2.28543 R7 2.86567 -0.00024 -0.00094 -0.00026 -0.00120 2.86447 R8 2.56874 -0.00087 0.00118 0.00003 0.00121 2.56995 R9 2.88710 0.00010 0.00034 0.00018 0.00052 2.88762 R10 2.07537 -0.00002 -0.00018 -0.00008 -0.00026 2.07511 R11 2.07260 0.00005 0.00012 0.00015 0.00027 2.07287 R12 2.07108 -0.00006 -0.00001 -0.00010 -0.00011 2.07097 R13 2.07042 0.00001 0.00006 0.00002 0.00009 2.07051 R14 1.84690 -0.00056 -0.00126 0.00017 -0.00109 1.84581 R15 1.84594 -0.00058 -0.00133 0.00013 -0.00121 1.84473 A1 2.16316 0.00003 -0.00013 0.00008 -0.00005 2.16311 A2 1.94992 0.00008 -0.00056 0.00049 -0.00007 1.94984 A3 2.17011 -0.00011 0.00069 -0.00056 0.00012 2.17023 A4 2.05756 -0.00012 -0.00047 -0.00020 -0.00067 2.05689 A5 2.05733 0.00009 -0.00033 0.00046 0.00013 2.05746 A6 2.16824 0.00003 0.00081 -0.00027 0.00054 2.16878 A7 2.17017 0.00006 0.00010 0.00008 0.00019 2.17036 A8 2.13670 -0.00013 0.00004 -0.00043 -0.00039 2.13631 A9 1.97630 0.00007 -0.00014 0.00036 0.00021 1.97652 A10 1.95647 -0.00006 0.00047 -0.00035 0.00011 1.95658 A11 1.88961 0.00009 0.00028 0.00130 0.00158 1.89119 A12 1.89403 0.00002 -0.00050 -0.00032 -0.00082 1.89321 A13 1.94632 0.00000 0.00002 0.00032 0.00034 1.94666 A14 1.95000 -0.00001 -0.00053 -0.00055 -0.00108 1.94893 A15 1.82134 -0.00002 0.00024 -0.00036 -0.00011 1.82123 A16 2.02603 -0.00007 0.00038 -0.00048 -0.00010 2.02593 A17 1.86605 0.00000 -0.00018 0.00043 0.00024 1.86630 A18 1.86653 0.00007 -0.00011 0.00046 0.00035 1.86688 A19 1.93120 0.00003 -0.00010 -0.00017 -0.00027 1.93093 A20 1.93369 -0.00002 -0.00014 -0.00018 -0.00033 1.93337 A21 1.82838 0.00000 0.00014 0.00002 0.00016 1.82854 A22 1.86293 -0.00018 0.00059 -0.00020 0.00038 1.86331 A23 1.84734 -0.00021 0.00041 -0.00064 -0.00023 1.84711 D1 -0.23680 0.00022 0.00492 0.00860 0.01353 -0.22328 D2 2.89448 0.00021 0.00568 0.00802 0.01370 2.90818 D3 2.90314 0.00022 0.00310 0.01258 0.01569 2.91883 D4 -0.24876 0.00020 0.00386 0.01200 0.01586 -0.23290 D5 -3.13689 0.00001 0.00059 -0.00170 -0.00111 -3.13799 D6 0.00305 0.00001 -0.00123 0.00230 0.00107 0.00411 D7 -3.12618 0.00003 0.00267 0.00420 0.00687 -3.11931 D8 -0.97199 0.00005 0.00321 0.00529 0.00849 -0.96350 D9 0.99501 0.00008 0.00338 0.00536 0.00875 1.00376 D10 0.00439 0.00001 0.00348 0.00358 0.00705 0.01145 D11 2.15858 0.00003 0.00401 0.00467 0.00867 2.16725 D12 -2.15760 0.00006 0.00419 0.00474 0.00893 -2.14867 D13 -3.12495 0.00010 0.00040 0.00134 0.00174 -3.12321 D14 0.99392 0.00011 0.00041 0.00156 0.00197 0.99589 D15 -0.95697 0.00008 0.00039 0.00113 0.00152 -0.95545 D16 0.02220 -0.00009 -0.00099 -0.00168 -0.00267 0.01953 D17 -2.14212 -0.00007 -0.00098 -0.00146 -0.00244 -2.14456 D18 2.19017 -0.00011 -0.00100 -0.00189 -0.00289 2.18728 D19 0.00195 -0.00010 -0.00072 -0.00160 -0.00231 -0.00036 D20 3.13811 0.00009 0.00064 0.00136 0.00200 3.14012 D21 3.13396 0.00006 0.00125 0.00335 0.00460 3.13856 D22 -1.01899 0.00003 0.00121 0.00342 0.00463 -1.01436 D23 1.00106 0.00003 0.00123 0.00324 0.00447 1.00553 D24 1.01199 -0.00001 0.00054 0.00169 0.00223 1.01422 D25 -3.14096 -0.00004 0.00050 0.00176 0.00226 -3.13870 D26 -1.12091 -0.00003 0.00053 0.00158 0.00210 -1.11881 D27 -1.01885 0.00002 0.00055 0.00228 0.00283 -1.01602 D28 1.11138 -0.00001 0.00051 0.00236 0.00287 1.11425 D29 3.13143 -0.00000 0.00053 0.00217 0.00270 3.13414 Item Value Threshold Converged? Maximum Force 0.001220 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.035251 0.010000 NO RMS Displacement 0.009815 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553900 0.000000 3 C 5.206290 3.909036 0.000000 4 O 1.203959 2.439882 6.284997 0.000000 5 O 6.316530 4.931631 1.209398 7.348542 0.000000 6 O 2.373771 1.209814 4.313779 2.801629 5.137765 7 C 2.628112 1.513922 2.582448 3.741386 3.722595 8 C 3.963170 2.523470 1.515813 4.952543 2.414382 9 O 1.355524 2.410581 5.244390 2.264604 6.434490 10 O 5.228985 4.234688 1.359959 6.393956 2.252728 11 H 2.833524 2.131884 2.859120 3.920441 4.013502 12 H 2.851781 2.132502 2.861349 4.035926 4.023678 13 H 4.252749 2.769398 2.113349 5.160318 2.700925 14 H 4.239664 2.767568 2.113607 5.068844 2.688346 15 H 1.885499 3.248502 6.208636 2.317181 7.402950 16 H 6.198238 5.204652 1.877975 7.365754 2.275803 6 7 8 9 10 6 O 0.000000 7 C 2.412028 0.000000 8 C 2.801090 1.528061 0.000000 9 O 3.496513 2.781053 4.295797 0.000000 10 O 4.952321 2.727168 2.402999 4.919389 0.000000 11 H 3.116515 1.098101 2.184648 2.749143 2.675420 12 H 3.111821 1.096914 2.185361 2.593070 2.662352 13 H 2.742091 2.171690 1.095908 4.703203 3.115725 14 H 2.744312 2.173266 1.095665 4.791526 3.130732 15 H 4.229627 3.751796 5.265668 0.976760 5.823909 16 H 5.882135 3.700773 3.222794 5.835109 0.976190 11 12 13 14 15 11 H 0.000000 12 H 1.733804 0.000000 13 H 3.092003 2.558908 0.000000 14 H 2.561262 3.093101 1.735981 0.000000 15 H 3.641464 3.541678 5.656746 5.720112 0.000000 16 H 3.601384 3.593079 3.846013 3.857735 6.715168 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507030 0.219176 -0.025833 2 6 0 -1.170858 -0.571422 0.039001 3 6 0 2.694886 0.005978 -0.017574 4 8 0 -3.579676 -0.289113 -0.227306 5 8 0 3.760503 -0.565927 -0.012313 6 8 0 -1.230779 -1.777389 0.114516 7 6 0 0.121032 0.216350 -0.009952 8 6 0 1.349759 -0.691131 0.031020 9 8 0 -2.314606 1.546419 0.171256 10 8 0 2.595510 1.361389 -0.067318 11 1 0 0.111191 0.840995 -0.913028 12 1 0 0.121075 0.935691 0.818160 13 1 0 1.343226 -1.309418 0.935837 14 1 0 1.331147 -1.408088 -0.797295 15 1 0 -3.193584 1.969224 0.119356 16 1 0 3.512594 1.694869 -0.093685 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3158464 0.5737328 0.4935791 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.1551482919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269926382 A.U. after 11 cycles Convg = 0.5627D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001283023 RMS 0.000265235 Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 3.79D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00216 0.00373 0.01408 0.01560 0.01811 Eigenvalues --- 0.03315 0.03808 0.03962 0.03982 0.04156 Eigenvalues --- 0.04524 0.05251 0.05259 0.09636 0.10259 Eigenvalues --- 0.12944 0.13556 0.15863 0.16061 0.21156 Eigenvalues --- 0.22028 0.23273 0.24959 0.25003 0.25021 Eigenvalues --- 0.25228 0.27017 0.30636 0.34242 0.34382 Eigenvalues --- 0.34441 0.34478 0.36426 0.38601 0.49942 Eigenvalues --- 0.67894 0.76703 0.91429 0.93598 0.94113 Eigenvalues --- 0.95300 1.040631000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.70155 -0.17942 -0.36988 -0.30598 0.10952 DIIS coeff's: 0.05396 -0.01371 0.00395 Cosine: 0.990 > 0.500 Length: 1.010 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01888118 RMS(Int)= 0.00022089 Iteration 2 RMS(Cart)= 0.00028059 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93645 -0.00105 0.00252 -0.00007 0.00246 2.93890 R2 2.27515 0.00000 0.00004 -0.00008 -0.00004 2.27511 R3 2.56157 -0.00128 -0.00096 -0.00050 -0.00146 2.56011 R4 2.28622 0.00005 0.00029 -0.00034 -0.00005 2.28617 R5 2.86090 -0.00003 -0.00216 0.00005 -0.00212 2.85878 R6 2.28543 0.00008 0.00035 -0.00008 0.00028 2.28571 R7 2.86447 0.00003 -0.00167 -0.00008 -0.00175 2.86272 R8 2.56995 -0.00128 0.00035 -0.00019 0.00016 2.57011 R9 2.88762 0.00003 0.00120 -0.00027 0.00093 2.88855 R10 2.07511 -0.00003 -0.00025 -0.00027 -0.00052 2.07459 R11 2.07287 0.00005 0.00043 0.00018 0.00061 2.07347 R12 2.07097 -0.00002 -0.00017 -0.00001 -0.00019 2.07078 R13 2.07051 -0.00002 -0.00001 0.00006 0.00005 2.07056 R14 1.84581 -0.00004 -0.00225 0.00048 -0.00177 1.84404 R15 1.84473 -0.00001 -0.00243 0.00055 -0.00188 1.84285 A1 2.16311 0.00001 -0.00020 -0.00018 -0.00038 2.16272 A2 1.94984 0.00006 0.00043 -0.00008 0.00035 1.95019 A3 2.17023 -0.00007 -0.00022 0.00026 0.00003 2.17027 A4 2.05689 -0.00004 -0.00087 -0.00008 -0.00095 2.05595 A5 2.05746 0.00005 0.00036 0.00010 0.00045 2.05791 A6 2.16878 -0.00001 0.00053 -0.00002 0.00051 2.16930 A7 2.17036 0.00007 0.00001 0.00013 0.00014 2.17050 A8 2.13631 -0.00010 -0.00094 0.00013 -0.00082 2.13549 A9 1.97652 0.00003 0.00094 -0.00026 0.00067 1.97719 A10 1.95658 -0.00008 -0.00015 0.00029 0.00014 1.95673 A11 1.89119 0.00005 0.00211 0.00067 0.00279 1.89398 A12 1.89321 0.00002 -0.00030 -0.00094 -0.00123 1.89198 A13 1.94666 0.00003 0.00007 0.00057 0.00063 1.94730 A14 1.94893 0.00002 -0.00145 -0.00033 -0.00179 1.94713 A15 1.82123 -0.00004 -0.00021 -0.00031 -0.00052 1.82072 A16 2.02593 -0.00005 0.00032 -0.00063 -0.00031 2.02562 A17 1.86630 0.00003 0.00064 0.00035 0.00099 1.86729 A18 1.86688 0.00000 0.00014 -0.00003 0.00010 1.86698 A19 1.93093 0.00001 -0.00077 0.00028 -0.00050 1.93043 A20 1.93337 0.00002 -0.00062 0.00019 -0.00043 1.93294 A21 1.82854 -0.00001 0.00036 -0.00011 0.00025 1.82879 A22 1.86331 -0.00021 0.00008 0.00018 0.00026 1.86358 A23 1.84711 -0.00019 -0.00081 0.00026 -0.00055 1.84656 D1 -0.22328 0.00025 0.01449 0.01605 0.03054 -0.19274 D2 2.90818 0.00026 0.01630 0.01638 0.03268 2.94087 D3 2.91883 0.00013 0.01555 0.01370 0.02925 2.94808 D4 -0.23290 0.00015 0.01736 0.01403 0.03139 -0.20150 D5 -3.13799 0.00006 -0.00049 0.00110 0.00061 -3.13738 D6 0.00411 -0.00006 0.00058 -0.00126 -0.00068 0.00343 D7 -3.11931 0.00001 0.00696 0.00406 0.01101 -3.10830 D8 -0.96350 0.00002 0.00844 0.00545 0.01390 -0.94960 D9 1.00376 0.00001 0.00912 0.00496 0.01407 1.01783 D10 0.01145 0.00002 0.00888 0.00441 0.01330 0.02474 D11 2.16725 0.00004 0.01037 0.00581 0.01618 2.18343 D12 -2.14867 0.00003 0.01104 0.00531 0.01635 -2.13232 D13 -3.12321 -0.00001 -0.00063 -0.00047 -0.00110 -3.12431 D14 0.99589 -0.00001 -0.00036 -0.00067 -0.00102 0.99487 D15 -0.95545 -0.00001 -0.00111 -0.00069 -0.00180 -0.95725 D16 0.01953 0.00001 -0.00080 0.00055 -0.00025 0.01927 D17 -2.14456 0.00002 -0.00052 0.00035 -0.00017 -2.14474 D18 2.18728 0.00001 -0.00128 0.00033 -0.00095 2.18633 D19 -0.00036 0.00001 -0.00026 0.00036 0.00010 -0.00026 D20 3.14012 -0.00001 -0.00009 -0.00063 -0.00073 3.13939 D21 3.13856 0.00001 0.00483 0.00296 0.00778 -3.13684 D22 -1.01436 0.00002 0.00530 0.00317 0.00848 -1.00588 D23 1.00553 0.00002 0.00490 0.00332 0.00823 1.01376 D24 1.01422 -0.00002 0.00213 0.00147 0.00360 1.01782 D25 -3.13870 -0.00001 0.00261 0.00169 0.00430 -3.13440 D26 -1.11881 -0.00000 0.00221 0.00184 0.00405 -1.11477 D27 -1.01602 -0.00000 0.00329 0.00170 0.00499 -1.01103 D28 1.11425 0.00000 0.00377 0.00192 0.00568 1.11993 D29 3.13414 0.00001 0.00337 0.00207 0.00543 3.13957 Item Value Threshold Converged? Maximum Force 0.001283 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.074122 0.010000 NO RMS Displacement 0.018879 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555201 0.000000 3 C 5.206182 3.907408 0.000000 4 O 1.203935 2.440803 6.287198 0.000000 5 O 6.316817 4.930575 1.209544 7.350721 0.000000 6 O 2.374246 1.209787 4.312709 2.799112 5.137473 7 C 2.628636 1.512802 2.581834 3.744009 3.722331 8 C 3.964217 2.523077 1.514887 4.954257 2.413753 9 O 1.354751 2.411356 5.241343 2.263909 6.432326 10 O 5.229206 4.233300 1.360043 6.398267 2.252424 11 H 2.830580 2.132766 2.860568 3.929549 4.015158 12 H 2.857097 2.130850 2.857366 4.036463 4.019967 13 H 4.253717 2.765090 2.113218 5.154022 2.700808 14 H 4.239874 2.770714 2.112901 5.075211 2.688372 15 H 1.884325 3.248656 6.205572 2.316427 7.400486 16 H 6.197555 5.202206 1.876960 7.369469 2.274396 6 7 8 9 10 6 O 0.000000 7 C 2.411307 0.000000 8 C 2.801092 1.528554 0.000000 9 O 3.498909 2.778449 4.295813 0.000000 10 O 4.951295 2.726951 2.402808 4.914183 0.000000 11 H 3.121925 1.097826 2.185329 2.723251 2.678345 12 H 3.105920 1.097235 2.184763 2.611249 2.657218 13 H 2.731378 2.171694 1.095809 4.715631 3.116124 14 H 2.754810 2.173413 1.095693 4.781355 3.130286 15 H 4.230780 3.749525 5.265136 0.975823 5.819488 16 H 5.879962 3.699514 3.221208 5.828934 0.975194 11 12 13 14 15 11 H 0.000000 12 H 1.733491 0.000000 13 H 3.092096 2.559654 0.000000 14 H 2.560258 3.092677 1.736091 0.000000 15 H 3.620542 3.556749 5.666931 5.710149 0.000000 16 H 3.603664 3.586841 3.844976 3.856114 6.709816 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507458 0.219913 -0.024708 2 6 0 -1.169952 -0.571110 0.038637 3 6 0 2.694293 0.005283 -0.018017 4 8 0 -3.583310 -0.292286 -0.196912 5 8 0 3.760237 -0.566326 -0.022808 6 8 0 -1.230693 -1.777142 0.111995 7 6 0 0.121110 0.216117 -0.006110 8 6 0 1.350114 -0.692442 0.017248 9 8 0 -2.311660 1.550497 0.138257 10 8 0 2.595581 1.361528 -0.041938 11 1 0 0.108798 0.855601 -0.898371 12 1 0 0.125574 0.922179 0.833759 13 1 0 1.342752 -1.328274 0.909695 14 1 0 1.331147 -1.392825 -0.825157 15 1 0 -3.190245 1.972416 0.090248 16 1 0 3.512088 1.694166 -0.061221 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3196343 0.5739446 0.4933938 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.2107823699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269945623 A.U. after 12 cycles Convg = 0.3914D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001440651 RMS 0.000307542 Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 7.38D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00191 0.00276 0.01409 0.01517 0.01819 Eigenvalues --- 0.03407 0.03833 0.03968 0.03982 0.04164 Eigenvalues --- 0.04648 0.05252 0.05276 0.09763 0.10328 Eigenvalues --- 0.12950 0.13592 0.16011 0.17305 0.21174 Eigenvalues --- 0.22101 0.22625 0.24989 0.25004 0.25087 Eigenvalues --- 0.25268 0.27095 0.29944 0.34269 0.34379 Eigenvalues --- 0.34423 0.34499 0.36173 0.38772 0.44529 Eigenvalues --- 0.72261 0.76714 0.90975 0.93715 0.94039 Eigenvalues --- 1.02809 1.167021000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 2.37303 -1.45174 -0.51422 0.17940 0.49151 DIIS coeff's: -0.02625 -0.06461 0.02207 -0.00919 Cosine: 0.968 > 0.500 Length: 1.603 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02344395 RMS(Int)= 0.00038853 Iteration 2 RMS(Cart)= 0.00048929 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93890 -0.00144 -0.00255 -0.00046 -0.00301 2.93589 R2 2.27511 0.00006 0.00049 0.00002 0.00051 2.27562 R3 2.56011 -0.00072 -0.00358 0.00002 -0.00356 2.55655 R4 2.28617 0.00003 0.00014 0.00014 0.00028 2.28645 R5 2.85878 0.00044 -0.00161 0.00096 -0.00064 2.85814 R6 2.28571 -0.00006 0.00073 -0.00021 0.00053 2.28623 R7 2.86272 0.00045 -0.00117 0.00079 -0.00038 2.86234 R8 2.57011 -0.00128 -0.00277 -0.00017 -0.00294 2.56717 R9 2.88855 -0.00012 0.00062 -0.00007 0.00054 2.88909 R10 2.07459 -0.00001 -0.00038 -0.00019 -0.00057 2.07402 R11 2.07347 0.00001 0.00051 0.00016 0.00068 2.07415 R12 2.07078 0.00000 -0.00023 0.00002 -0.00020 2.07058 R13 2.07056 0.00000 -0.00001 0.00007 0.00005 2.07061 R14 1.84404 0.00081 -0.00075 0.00003 -0.00073 1.84331 R15 1.84285 0.00091 -0.00072 0.00008 -0.00065 1.84220 A1 2.16272 0.00001 -0.00049 -0.00020 -0.00068 2.16204 A2 1.95019 0.00001 0.00152 -0.00027 0.00125 1.95144 A3 2.17027 -0.00002 -0.00103 0.00047 -0.00056 2.16970 A4 2.05595 0.00007 -0.00045 -0.00001 -0.00046 2.05549 A5 2.05791 0.00002 0.00123 -0.00007 0.00115 2.05907 A6 2.16930 -0.00009 -0.00079 0.00012 -0.00067 2.16863 A7 2.17050 0.00004 -0.00034 -0.00000 -0.00034 2.17016 A8 2.13549 0.00003 -0.00088 0.00020 -0.00068 2.13481 A9 1.97719 -0.00007 0.00121 -0.00019 0.00102 1.97821 A10 1.95673 -0.00008 0.00015 0.00005 0.00019 1.95692 A11 1.89398 -0.00002 0.00264 -0.00048 0.00216 1.89614 A12 1.89198 0.00002 -0.00101 -0.00009 -0.00110 1.89088 A13 1.94730 0.00006 0.00054 0.00036 0.00091 1.94821 A14 1.94713 0.00005 -0.00155 0.00004 -0.00151 1.94563 A15 1.82072 -0.00004 -0.00077 0.00010 -0.00067 1.82005 A16 2.02562 0.00000 -0.00119 0.00110 -0.00009 2.02553 A17 1.86729 -0.00003 0.00118 -0.00051 0.00067 1.86796 A18 1.86698 -0.00002 0.00044 -0.00054 -0.00009 1.86688 A19 1.93043 0.00004 -0.00027 0.00005 -0.00022 1.93021 A20 1.93294 0.00003 -0.00027 -0.00003 -0.00031 1.93263 A21 1.82879 -0.00002 0.00031 -0.00022 0.00009 1.82888 A22 1.86358 -0.00015 0.00011 0.00035 0.00047 1.86404 A23 1.84656 -0.00010 -0.00026 0.00036 0.00010 1.84666 D1 -0.19274 0.00017 0.03064 0.00974 0.04038 -0.15236 D2 2.94087 0.00020 0.03130 0.01472 0.04602 2.98688 D3 2.94808 0.00013 0.03047 0.01160 0.04207 2.99014 D4 -0.20150 0.00016 0.03113 0.01657 0.04770 -0.15380 D5 -3.13738 0.00002 0.00057 -0.00133 -0.00076 -3.13814 D6 0.00343 -0.00002 0.00039 0.00054 0.00093 0.00437 D7 -3.10830 -0.00003 0.00898 -0.00115 0.00783 -3.10047 D8 -0.94960 -0.00001 0.01165 -0.00100 0.01065 -0.93895 D9 1.01783 -0.00006 0.01156 -0.00117 0.01040 1.02822 D10 0.02474 0.00001 0.00969 0.00417 0.01386 0.03861 D11 2.18343 0.00002 0.01237 0.00433 0.01669 2.20012 D12 -2.13232 -0.00002 0.01227 0.00416 0.01643 -2.11589 D13 -3.12431 0.00002 -0.00002 0.00109 0.00107 -3.12324 D14 0.99487 -0.00001 0.00023 0.00067 0.00090 0.99576 D15 -0.95725 0.00004 -0.00087 0.00139 0.00053 -0.95672 D16 0.01927 0.00000 -0.00027 0.00042 0.00015 0.01942 D17 -2.14474 -0.00003 -0.00002 -0.00000 -0.00002 -2.14476 D18 2.18633 0.00002 -0.00111 0.00072 -0.00039 2.18594 D19 -0.00026 -0.00001 -0.00044 -0.00037 -0.00081 -0.00107 D20 3.13939 0.00001 -0.00020 0.00029 0.00009 3.13948 D21 -3.13684 -0.00001 0.00766 -0.00049 0.00717 -3.12967 D22 -1.00588 -0.00002 0.00813 -0.00032 0.00782 -0.99806 D23 1.01376 -0.00001 0.00819 -0.00057 0.00761 1.02137 D24 1.01782 0.00002 0.00374 -0.00017 0.00357 1.02139 D25 -3.13440 0.00001 0.00422 0.00001 0.00422 -3.13018 D26 -1.11477 0.00002 0.00427 -0.00025 0.00402 -1.11075 D27 -1.01103 -0.00000 0.00533 -0.00055 0.00479 -1.00624 D28 1.11993 -0.00001 0.00580 -0.00037 0.00544 1.12537 D29 3.13957 -0.00000 0.00586 -0.00063 0.00523 -3.13838 Item Value Threshold Converged? Maximum Force 0.001441 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.103449 0.010000 NO RMS Displacement 0.023439 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553608 0.000000 3 C 5.205337 3.907144 0.000000 4 O 1.204205 2.439142 6.289422 0.000000 5 O 6.315938 4.930533 1.209823 7.352436 0.000000 6 O 2.372623 1.209935 4.311894 2.793915 5.136881 7 C 2.627885 1.512461 2.581833 3.746055 3.722526 8 C 3.963224 2.523194 1.514686 4.954764 2.413596 9 O 1.352867 2.409500 5.237399 2.262116 6.429006 10 O 5.229961 4.233355 1.358485 6.403595 2.250856 11 H 2.827950 2.133835 2.862748 3.942073 4.017110 12 H 2.860479 2.130002 2.854243 4.033021 4.017595 13 H 4.251883 2.761673 2.113470 5.143613 2.701383 14 H 4.238576 2.774062 2.112677 5.083043 2.687840 15 H 1.882723 3.246444 6.202405 2.314491 7.397668 16 H 6.198066 5.201900 1.875432 7.374867 2.272332 6 7 8 9 10 6 O 0.000000 7 C 2.410705 0.000000 8 C 2.800710 1.528841 0.000000 9 O 3.499516 2.774015 4.293287 0.000000 10 O 4.950264 2.727514 2.402171 4.910341 0.000000 11 H 3.127195 1.097524 2.186002 2.691729 2.682732 12 H 3.100278 1.097593 2.184211 2.632503 2.653448 13 H 2.720688 2.171703 1.095701 4.727745 3.115662 14 H 2.764626 2.173468 1.095722 4.765879 3.129292 15 H 4.230210 3.746171 5.262808 0.975439 5.817309 16 H 5.878485 3.699727 3.220225 5.824852 0.974851 11 12 13 14 15 11 H 0.000000 12 H 1.733084 0.000000 13 H 3.092270 2.560609 0.000000 14 H 2.559401 3.092327 1.736091 0.000000 15 H 3.596429 3.573820 5.676690 5.696332 0.000000 16 H 3.607750 3.582772 3.844207 3.854680 6.707459 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506990 0.220637 0.021346 2 6 0 1.170500 -0.569498 -0.035041 3 6 0 -2.693866 0.004747 0.016821 4 8 0 3.586899 -0.295625 0.153174 5 8 0 -3.759543 -0.567698 0.034485 6 8 0 1.231313 -1.775980 -0.103194 7 6 0 -0.120821 0.217057 0.001847 8 6 0 -1.349472 -0.692752 -0.002471 9 8 0 2.307982 1.553782 -0.094285 10 8 0 -2.597392 1.359791 0.011139 11 1 0 -0.106732 0.873500 0.881303 12 1 0 -0.129102 0.907548 -0.851302 13 1 0 -1.340623 -1.348129 -0.880517 14 1 0 -1.330511 -1.374215 0.855349 15 1 0 3.186970 1.974696 -0.053145 16 1 0 -3.514069 1.691305 0.022754 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3283779 0.5741530 0.4932834 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3754030844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269970602 A.U. after 16 cycles Convg = 0.3934D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001238771 RMS 0.000270809 Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.85D+00 RLast= 9.57D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00137 0.00244 0.01408 0.01439 0.01913 Eigenvalues --- 0.03455 0.03850 0.03965 0.03982 0.04167 Eigenvalues --- 0.04725 0.05276 0.05279 0.09819 0.10416 Eigenvalues --- 0.12957 0.13608 0.16008 0.17529 0.21432 Eigenvalues --- 0.22232 0.22396 0.24997 0.25007 0.25166 Eigenvalues --- 0.25307 0.27319 0.29590 0.34308 0.34350 Eigenvalues --- 0.34417 0.34485 0.35964 0.38592 0.41658 Eigenvalues --- 0.76309 0.76875 0.90337 0.93743 0.94009 Eigenvalues --- 1.01406 1.291321000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.56646 0.62150 -2.09576 0.10942 0.50713 DIIS coeff's: 0.50076 -0.13509 -0.08840 0.02355 -0.00957 Cosine: 0.930 > 0.500 Length: 1.519 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02324520 RMS(Int)= 0.00041319 Iteration 2 RMS(Cart)= 0.00050776 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93589 -0.00067 -0.00260 -0.00031 -0.00292 2.93298 R2 2.27562 0.00002 0.00022 0.00005 0.00027 2.27589 R3 2.55655 0.00067 -0.00237 0.00060 -0.00177 2.55478 R4 2.28645 -0.00003 -0.00027 0.00036 0.00008 2.28653 R5 2.85814 0.00062 0.00041 0.00074 0.00114 2.85928 R6 2.28623 -0.00017 0.00020 -0.00009 0.00011 2.28635 R7 2.86234 0.00054 0.00042 0.00062 0.00104 2.86338 R8 2.56717 -0.00020 -0.00208 -0.00001 -0.00209 2.56507 R9 2.88909 -0.00023 -0.00040 -0.00008 -0.00049 2.88861 R10 2.07402 0.00003 -0.00053 0.00004 -0.00049 2.07353 R11 2.07415 -0.00005 0.00049 -0.00004 0.00045 2.07460 R12 2.07058 0.00004 -0.00010 0.00005 -0.00005 2.07053 R13 2.07061 0.00000 0.00010 -0.00001 0.00009 2.07070 R14 1.84331 0.00115 0.00117 -0.00028 0.00089 1.84420 R15 1.84220 0.00124 0.00135 -0.00029 0.00106 1.84326 A1 2.16204 -0.00001 -0.00050 0.00007 -0.00043 2.16161 A2 1.95144 -0.00008 0.00054 0.00027 0.00082 1.95226 A3 2.16970 0.00009 -0.00004 -0.00034 -0.00038 2.16932 A4 2.05549 0.00015 -0.00005 0.00009 0.00004 2.05553 A5 2.05907 -0.00002 0.00073 0.00029 0.00102 2.06009 A6 2.16863 -0.00012 -0.00068 -0.00038 -0.00106 2.16757 A7 2.17016 -0.00003 0.00002 -0.00030 -0.00027 2.16989 A8 2.13481 0.00026 0.00000 0.00034 0.00034 2.13515 A9 1.97821 -0.00023 -0.00004 -0.00004 -0.00007 1.97814 A10 1.95692 -0.00010 0.00019 -0.00054 -0.00035 1.95657 A11 1.89614 -0.00001 0.00161 -0.00005 0.00154 1.89768 A12 1.89088 -0.00001 -0.00153 -0.00004 -0.00157 1.88931 A13 1.94821 0.00005 0.00126 -0.00006 0.00120 1.94941 A14 1.94563 0.00009 -0.00076 0.00022 -0.00053 1.94509 A15 1.82005 -0.00003 -0.00087 0.00054 -0.00032 1.81973 A16 2.02553 0.00000 -0.00100 0.00106 0.00006 2.02559 A17 1.86796 -0.00004 0.00069 -0.00060 0.00009 1.86805 A18 1.86688 -0.00004 -0.00005 -0.00049 -0.00054 1.86634 A19 1.93021 0.00005 0.00042 -0.00011 0.00031 1.93052 A20 1.93263 0.00005 0.00024 -0.00002 0.00022 1.93285 A21 1.82888 -0.00003 -0.00024 0.00005 -0.00019 1.82869 A22 1.86404 -0.00012 -0.00001 -0.00008 -0.00009 1.86395 A23 1.84666 -0.00006 0.00007 -0.00018 -0.00011 1.84655 D1 -0.15236 0.00021 0.03818 0.01175 0.04993 -0.10243 D2 2.98688 0.00016 0.04116 0.00931 0.05048 3.03736 D3 2.99014 0.00008 0.03653 0.01191 0.04844 3.03858 D4 -0.15380 0.00003 0.03951 0.00947 0.04899 -0.10482 D5 -3.13814 0.00006 0.00086 -0.00038 0.00048 -3.13767 D6 0.00437 -0.00008 -0.00081 -0.00021 -0.00102 0.00334 D7 -3.10047 -0.00001 0.00729 -0.00102 0.00627 -3.09420 D8 -0.93895 -0.00001 0.01018 -0.00151 0.00867 -0.93028 D9 1.02822 -0.00006 0.00919 -0.00092 0.00828 1.03650 D10 0.03861 -0.00006 0.01049 -0.00363 0.00685 0.04546 D11 2.20012 -0.00007 0.01338 -0.00412 0.00926 2.20938 D12 -2.11589 -0.00011 0.01239 -0.00353 0.00886 -2.10702 D13 -3.12324 0.00000 0.00045 0.00137 0.00181 -3.12143 D14 0.99576 -0.00003 0.00004 0.00125 0.00129 0.99705 D15 -0.95672 0.00004 0.00002 0.00169 0.00171 -0.95501 D16 0.01942 0.00003 0.00081 0.00166 0.00247 0.02190 D17 -2.14476 -0.00000 0.00041 0.00154 0.00195 -2.14281 D18 2.18594 0.00007 0.00039 0.00198 0.00237 2.18831 D19 -0.00107 0.00002 -0.00014 0.00018 0.00004 -0.00103 D20 3.13948 -0.00001 -0.00050 -0.00011 -0.00061 3.13887 D21 -3.12967 -0.00001 0.00642 -0.00136 0.00506 -3.12461 D22 -0.99806 -0.00003 0.00693 -0.00145 0.00548 -0.99258 D23 1.02137 -0.00000 0.00704 -0.00148 0.00557 1.02694 D24 1.02139 0.00003 0.00329 -0.00085 0.00243 1.02382 D25 -3.13018 0.00002 0.00380 -0.00095 0.00285 -3.12733 D26 -1.11075 0.00004 0.00391 -0.00097 0.00293 -1.10781 D27 -1.00624 -0.00003 0.00403 -0.00163 0.00240 -1.00384 D28 1.12537 -0.00004 0.00455 -0.00173 0.00282 1.12819 D29 -3.13838 -0.00002 0.00465 -0.00175 0.00291 -3.13547 Item Value Threshold Converged? Maximum Force 0.001239 0.002500 YES RMS Force 0.000271 0.001667 YES Maximum Displacement 0.111052 0.010000 NO RMS Displacement 0.023248 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552065 0.000000 3 C 5.205473 3.907825 0.000000 4 O 1.204350 2.437582 6.292051 0.000000 5 O 6.315598 4.930953 1.209883 7.354329 0.000000 6 O 2.371310 1.209980 4.311312 2.789644 5.135936 7 C 2.627877 1.513065 2.582126 3.748319 3.722705 8 C 3.962070 2.523185 1.515234 4.955149 2.413975 9 O 1.351930 2.408093 5.235163 2.261173 6.426718 10 O 5.231075 4.233807 1.357378 6.408030 2.250133 11 H 2.826379 2.135308 2.864889 3.955413 4.018720 12 H 2.863249 2.129545 2.853071 4.027074 4.016948 13 H 4.250425 2.759310 2.113994 5.133527 2.702198 14 H 4.237125 2.776508 2.112781 5.091736 2.687140 15 H 1.882190 3.245206 6.201649 2.313301 7.396678 16 H 6.199805 5.202911 1.874800 7.380165 2.271628 6 7 8 9 10 6 O 0.000000 7 C 2.410627 0.000000 8 C 2.799729 1.528585 0.000000 9 O 3.500437 2.770998 4.290648 0.000000 10 O 4.949144 2.727567 2.401680 4.908492 0.000000 11 H 3.130541 1.097265 2.186435 2.662744 2.686664 12 H 3.096851 1.097833 2.183785 2.654448 2.650521 13 H 2.713403 2.171682 1.095675 4.739288 3.114456 14 H 2.770071 2.173435 1.095769 4.750227 3.129241 15 H 4.230552 3.744747 5.261165 0.975911 5.817604 16 H 5.877833 3.700350 3.220382 5.823579 0.975414 11 12 13 14 15 11 H 0.000000 12 H 1.732855 0.000000 13 H 3.092569 2.561354 0.000000 14 H 2.559169 3.092231 1.735981 0.000000 15 H 3.575736 3.591452 5.686472 5.683542 0.000000 16 H 3.612049 3.580536 3.843644 3.855020 6.708382 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506847 0.220956 0.018188 2 6 0 1.171263 -0.568127 -0.031509 3 6 0 -2.694117 0.004355 0.015401 4 8 0 3.590009 -0.298324 0.105172 5 8 0 -3.759093 -0.569015 0.045236 6 8 0 1.231382 -1.775244 -0.088992 7 6 0 -0.120946 0.218467 -0.002681 8 6 0 -1.348530 -0.692279 0.009619 9 8 0 2.305369 1.556120 -0.048597 10 8 0 -2.599031 1.357969 -0.018672 11 1 0 -0.105391 0.889945 0.864998 12 1 0 -0.131313 0.894443 -0.867657 13 1 0 -1.338830 -1.364382 -0.855647 14 1 0 -1.329695 -1.357319 0.880295 15 1 0 3.185634 1.976164 -0.015444 16 1 0 -3.516593 1.688859 -0.013826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3351433 0.5742090 0.4931494 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.4643280629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269987660 A.U. after 12 cycles Convg = 0.7473D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001381831 RMS 0.000239336 Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.40D+00 RLast= 1.02D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00113 0.00235 0.01335 0.01416 0.01974 Eigenvalues --- 0.03485 0.03877 0.03968 0.03982 0.04167 Eigenvalues --- 0.04762 0.05270 0.05280 0.09755 0.10345 Eigenvalues --- 0.12980 0.13617 0.15995 0.17472 0.21895 Eigenvalues --- 0.22282 0.22400 0.24956 0.25014 0.25035 Eigenvalues --- 0.25213 0.27056 0.30555 0.34265 0.34346 Eigenvalues --- 0.34400 0.34486 0.35846 0.38404 0.39787 Eigenvalues --- 0.76668 0.78166 0.81466 0.93463 0.94014 Eigenvalues --- 0.95063 1.086671000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 1.57372 -0.17631 -1.13380 0.65837 0.32065 DIIS coeff's: -0.01998 -0.22142 -0.01094 0.01574 -0.00698 DIIS coeff's: 0.00095 Cosine: 0.954 > 0.500 Length: 1.451 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01444111 RMS(Int)= 0.00019010 Iteration 2 RMS(Cart)= 0.00024445 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93298 0.00004 0.00006 -0.00015 -0.00009 2.93289 R2 2.27589 0.00004 -0.00013 -0.00003 -0.00016 2.27573 R3 2.55478 0.00138 0.00089 0.00064 0.00153 2.55630 R4 2.28653 -0.00000 -0.00015 -0.00001 -0.00016 2.28637 R5 2.85928 0.00041 0.00198 -0.00021 0.00177 2.86105 R6 2.28635 -0.00013 -0.00037 0.00002 -0.00035 2.28600 R7 2.86338 0.00032 0.00173 -0.00032 0.00142 2.86479 R8 2.56507 0.00056 0.00042 0.00010 0.00052 2.56559 R9 2.88861 -0.00015 -0.00085 -0.00007 -0.00092 2.88769 R10 2.07353 0.00004 -0.00029 0.00005 -0.00024 2.07329 R11 2.07460 -0.00005 0.00018 -0.00008 0.00011 2.07471 R12 2.07053 0.00004 0.00008 0.00003 0.00011 2.07063 R13 2.07070 -0.00001 0.00013 -0.00011 0.00002 2.07072 R14 1.84420 0.00070 0.00167 -0.00018 0.00149 1.84570 R15 1.84326 0.00075 0.00180 -0.00016 0.00164 1.84491 A1 2.16161 0.00001 -0.00011 0.00026 0.00014 2.16175 A2 1.95226 -0.00014 -0.00053 0.00021 -0.00032 1.95194 A3 2.16932 0.00013 0.00065 -0.00047 0.00018 2.16950 A4 2.05553 0.00012 0.00024 0.00010 0.00033 2.05586 A5 2.06009 -0.00007 -0.00002 0.00019 0.00017 2.06025 A6 2.16757 -0.00005 -0.00021 -0.00029 -0.00050 2.16707 A7 2.16989 -0.00006 0.00020 -0.00018 0.00002 2.16991 A8 2.13515 0.00022 0.00081 0.00004 0.00085 2.13601 A9 1.97814 -0.00016 -0.00101 0.00014 -0.00087 1.97727 A10 1.95657 -0.00004 -0.00042 -0.00021 -0.00062 1.95594 A11 1.89768 -0.00006 -0.00003 -0.00030 -0.00032 1.89736 A12 1.88931 0.00003 -0.00090 0.00041 -0.00048 1.88883 A13 1.94941 0.00003 0.00102 -0.00026 0.00076 1.95017 A14 1.94509 0.00004 0.00037 0.00005 0.00042 1.94551 A15 1.81973 0.00000 -0.00008 0.00035 0.00027 1.81999 A16 2.02559 -0.00000 0.00063 -0.00056 0.00007 2.02566 A17 1.86805 -0.00004 -0.00049 -0.00008 -0.00056 1.86749 A18 1.86634 -0.00001 -0.00066 0.00020 -0.00046 1.86589 A19 1.93052 0.00005 0.00049 0.00013 0.00062 1.93114 A20 1.93285 0.00002 0.00036 0.00012 0.00048 1.93333 A21 1.82869 -0.00002 -0.00050 0.00027 -0.00024 1.82845 A22 1.86395 -0.00009 -0.00025 -0.00074 -0.00099 1.86296 A23 1.84655 0.00001 -0.00015 -0.00013 -0.00028 1.84627 D1 -0.10243 0.00006 0.02655 0.00859 0.03514 -0.06729 D2 3.03736 0.00009 0.02858 0.00954 0.03811 3.07547 D3 3.03858 0.00004 0.02610 0.00860 0.03470 3.07328 D4 -0.10482 0.00007 0.02813 0.00954 0.03767 -0.06714 D5 -3.13767 -0.00001 -0.00033 -0.00036 -0.00069 -3.13835 D6 0.00334 -0.00003 -0.00077 -0.00035 -0.00113 0.00222 D7 -3.09420 -0.00008 0.00129 -0.00509 -0.00379 -3.09799 D8 -0.93028 -0.00011 0.00230 -0.00577 -0.00347 -0.93375 D9 1.03650 -0.00012 0.00173 -0.00530 -0.00357 1.03294 D10 0.04546 -0.00005 0.00346 -0.00407 -0.00061 0.04485 D11 2.20938 -0.00007 0.00447 -0.00476 -0.00029 2.20909 D12 -2.10702 -0.00009 0.00390 -0.00429 -0.00039 -2.10741 D13 -3.12143 0.00003 0.00155 0.00198 0.00353 -3.11789 D14 0.99705 0.00000 0.00084 0.00227 0.00311 1.00016 D15 -0.95501 0.00005 0.00194 0.00190 0.00384 -0.95117 D16 0.02190 0.00003 0.00168 0.00217 0.00385 0.02575 D17 -2.14281 0.00001 0.00097 0.00246 0.00343 -2.13938 D18 2.18831 0.00005 0.00207 0.00209 0.00416 2.19247 D19 -0.00103 0.00001 -0.00004 0.00011 0.00007 -0.00096 D20 3.13887 0.00000 -0.00017 -0.00007 -0.00024 3.13863 D21 -3.12461 -0.00004 0.00087 -0.00096 -0.00008 -3.12469 D22 -0.99258 -0.00006 0.00110 -0.00137 -0.00028 -0.99286 D23 1.02694 -0.00004 0.00099 -0.00090 0.00009 1.02703 D24 1.02382 0.00005 0.00046 -0.00023 0.00024 1.02406 D25 -3.12733 0.00002 0.00068 -0.00065 0.00004 -3.12729 D26 -1.10781 0.00005 0.00057 -0.00017 0.00041 -1.10741 D27 -1.00384 -0.00000 -0.00030 -0.00054 -0.00085 -1.00468 D28 1.12819 -0.00002 -0.00008 -0.00096 -0.00104 1.12715 D29 -3.13547 -0.00000 -0.00019 -0.00048 -0.00067 -3.13615 Item Value Threshold Converged? Maximum Force 0.001382 0.002500 YES RMS Force 0.000239 0.001667 YES Maximum Displacement 0.081141 0.010000 NO RMS Displacement 0.014445 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552019 0.000000 3 C 5.206618 3.908723 0.000000 4 O 1.204265 2.437559 6.294697 0.000000 5 O 6.316293 4.931395 1.209700 7.356620 0.000000 6 O 2.371433 1.209893 4.311392 2.788864 5.135519 7 C 2.628770 1.514002 2.582408 3.750370 3.722689 8 C 3.962034 2.523028 1.515984 4.956407 2.414512 9 O 1.352738 2.408441 5.233854 2.261932 6.425035 10 O 5.231898 4.234321 1.357651 6.410292 2.250745 11 H 2.828443 2.135792 2.865734 3.966660 4.018585 12 H 2.862293 2.130046 2.853942 4.019421 4.018281 13 H 4.249647 2.759472 2.114261 5.127594 2.703313 14 H 4.238272 2.776452 2.113096 5.100433 2.686099 15 H 1.882796 3.245816 6.201695 2.313505 7.396302 16 H 6.201488 5.204294 1.875470 7.383399 2.272590 6 7 8 9 10 6 O 0.000000 7 C 2.411090 0.000000 8 C 2.798990 1.528100 0.000000 9 O 3.502132 2.769553 4.288764 0.000000 10 O 4.948929 2.727225 2.401856 4.906556 0.000000 11 H 3.130605 1.097136 2.186454 2.647991 2.688401 12 H 3.097125 1.097889 2.183699 2.664798 2.649397 13 H 2.713114 2.171746 1.095730 4.745087 3.113177 14 H 2.769164 2.173358 1.095779 4.741953 3.130633 15 H 4.232194 3.744604 5.260415 0.976701 5.817178 16 H 5.878460 3.700870 3.221453 5.822326 0.976282 11 12 13 14 15 11 H 0.000000 12 H 1.732977 0.000000 13 H 3.092839 2.561461 0.000000 14 H 2.559557 3.092380 1.735873 0.000000 15 H 3.567030 3.598697 5.691202 5.678225 0.000000 16 H 3.614137 3.580663 3.843440 3.856896 6.708613 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507407 0.220909 0.014998 2 6 0 1.171689 -0.568387 -0.025401 3 6 0 -2.694694 0.004084 0.013027 4 8 0 3.592470 -0.298742 0.068444 5 8 0 -3.759140 -0.569514 0.049259 6 8 0 1.231172 -1.775857 -0.073563 7 6 0 -0.121295 0.218964 -0.003696 8 6 0 -1.348002 -0.692068 0.013683 9 8 0 2.303151 1.557721 -0.018363 10 8 0 -2.599289 1.357514 -0.035355 11 1 0 -0.106238 0.896671 0.858971 12 1 0 -0.130236 0.888415 -0.873820 13 1 0 -1.337652 -1.370456 -0.846728 14 1 0 -1.330314 -1.351009 0.889020 15 1 0 3.184579 1.977696 0.007143 16 1 0 -3.517682 1.688691 -0.033635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3360503 0.5741785 0.4929950 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.4164930996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270001081 A.U. after 12 cycles Convg = 0.3083D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000804596 RMS 0.000114565 Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.93D+00 RLast= 7.39D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00097 0.00229 0.00917 0.01414 0.01994 Eigenvalues --- 0.03484 0.03880 0.03965 0.03982 0.04069 Eigenvalues --- 0.04800 0.05254 0.05273 0.09737 0.10314 Eigenvalues --- 0.12960 0.13610 0.15966 0.17490 0.21855 Eigenvalues --- 0.22177 0.22719 0.24822 0.25007 0.25113 Eigenvalues --- 0.25222 0.27133 0.31003 0.34048 0.34361 Eigenvalues --- 0.34404 0.34512 0.36329 0.36820 0.39052 Eigenvalues --- 0.65403 0.76693 0.83582 0.91667 0.93835 Eigenvalues --- 0.94315 1.033141000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 2.89921 -2.08771 -0.59038 0.92550 0.38883 DIIS coeff's: -0.36830 -0.23034 -0.01772 0.04966 0.02933 DIIS coeff's: -0.00161 0.00353 Cosine: 0.948 > 0.500 Length: 1.651 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01648262 RMS(Int)= 0.00025358 Iteration 2 RMS(Cart)= 0.00035971 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93289 0.00009 0.00056 0.00022 0.00077 2.93366 R2 2.27573 0.00004 -0.00016 -0.00001 -0.00017 2.27556 R3 2.55630 0.00080 0.00300 0.00004 0.00304 2.55934 R4 2.28637 0.00006 -0.00004 -0.00001 -0.00005 2.28632 R5 2.86105 0.00003 0.00156 -0.00030 0.00126 2.86231 R6 2.28600 0.00002 -0.00038 0.00013 -0.00025 2.28575 R7 2.86479 0.00001 0.00093 0.00006 0.00099 2.86578 R8 2.56559 0.00036 0.00131 0.00007 0.00137 2.56696 R9 2.88769 0.00003 -0.00088 0.00059 -0.00028 2.88741 R10 2.07329 0.00005 -0.00007 0.00010 0.00003 2.07331 R11 2.07471 -0.00006 -0.00011 -0.00010 -0.00020 2.07451 R12 2.07063 0.00002 0.00018 0.00002 0.00019 2.07082 R13 2.07072 -0.00003 -0.00010 -0.00010 -0.00021 2.07051 R14 1.84570 -0.00003 0.00084 0.00003 0.00087 1.84657 R15 1.84491 -0.00003 0.00095 0.00001 0.00096 1.84587 A1 2.16175 0.00003 0.00042 0.00010 0.00051 2.16226 A2 1.95194 -0.00005 -0.00019 -0.00036 -0.00055 1.95139 A3 2.16950 0.00002 -0.00023 0.00027 0.00004 2.16954 A4 2.05586 0.00002 0.00043 -0.00033 0.00010 2.05596 A5 2.06025 -0.00004 0.00026 -0.00037 -0.00011 2.06015 A6 2.16707 0.00003 -0.00070 0.00070 0.00001 2.16707 A7 2.16991 -0.00002 -0.00041 0.00050 0.00009 2.17000 A8 2.13601 0.00001 0.00113 -0.00086 0.00027 2.13628 A9 1.97727 0.00001 -0.00072 0.00036 -0.00036 1.97691 A10 1.95594 0.00003 -0.00072 0.00048 -0.00025 1.95570 A11 1.89736 -0.00004 -0.00103 -0.00027 -0.00131 1.89604 A12 1.88883 0.00002 0.00008 0.00054 0.00062 1.88944 A13 1.95017 -0.00002 0.00009 -0.00035 -0.00027 1.94991 A14 1.94551 -0.00000 0.00056 0.00023 0.00079 1.94631 A15 1.81999 0.00002 0.00112 -0.00069 0.00044 1.82044 A16 2.02566 0.00000 0.00003 0.00009 0.00012 2.02578 A17 1.86749 -0.00001 -0.00096 0.00021 -0.00075 1.86674 A18 1.86589 0.00001 -0.00040 0.00036 -0.00004 1.86585 A19 1.93114 0.00000 0.00059 -0.00032 0.00027 1.93141 A20 1.93333 -0.00000 0.00049 -0.00010 0.00040 1.93372 A21 1.82845 0.00000 0.00019 -0.00025 -0.00005 1.82840 A22 1.86296 -0.00000 -0.00114 0.00022 -0.00092 1.86203 A23 1.84627 0.00005 0.00013 0.00015 0.00028 1.84655 D1 -0.06729 0.00004 0.03695 0.00753 0.04447 -0.02282 D2 3.07547 0.00003 0.03867 0.00677 0.04544 3.12091 D3 3.07328 0.00005 0.03690 0.00775 0.04465 3.11792 D4 -0.06714 0.00003 0.03862 0.00699 0.04561 -0.02153 D5 -3.13835 -0.00001 -0.00129 -0.00025 -0.00154 -3.13989 D6 0.00222 -0.00001 -0.00134 -0.00003 -0.00137 0.00085 D7 -3.09799 -0.00006 -0.01001 -0.00446 -0.01448 -3.11247 D8 -0.93375 -0.00010 -0.01115 -0.00478 -0.01593 -0.94968 D9 1.03294 -0.00009 -0.01031 -0.00545 -0.01575 1.01718 D10 0.04485 -0.00007 -0.00818 -0.00527 -0.01345 0.03141 D11 2.20909 -0.00011 -0.00931 -0.00558 -0.01489 2.19419 D12 -2.10741 -0.00010 -0.00847 -0.00625 -0.01472 -2.12213 D13 -3.11789 0.00002 0.00544 0.00261 0.00805 -3.10985 D14 1.00016 0.00003 0.00540 0.00280 0.00820 1.00837 D15 -0.95117 0.00003 0.00579 0.00283 0.00862 -0.94255 D16 0.02575 0.00003 0.00618 0.00285 0.00903 0.03478 D17 -2.13938 0.00004 0.00615 0.00304 0.00919 -2.13019 D18 2.19247 0.00004 0.00653 0.00307 0.00960 2.20208 D19 -0.00096 0.00000 0.00038 -0.00006 0.00033 -0.00063 D20 3.13863 -0.00000 -0.00035 -0.00029 -0.00064 3.13799 D21 -3.12469 -0.00003 -0.00279 0.00074 -0.00205 -3.12674 D22 -0.99286 -0.00004 -0.00357 0.00083 -0.00274 -0.99560 D23 1.02703 -0.00004 -0.00268 0.00027 -0.00241 1.02462 D24 1.02406 0.00002 -0.00097 0.00100 0.00003 1.02409 D25 -3.12729 0.00001 -0.00175 0.00109 -0.00066 -3.12796 D26 -1.10741 0.00001 -0.00086 0.00053 -0.00033 -1.10774 D27 -1.00468 0.00002 -0.00281 0.00194 -0.00086 -1.00555 D28 1.12715 0.00001 -0.00359 0.00203 -0.00156 1.12559 D29 -3.13615 0.00001 -0.00270 0.00148 -0.00122 -3.13737 Item Value Threshold Converged? Maximum Force 0.000805 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.100492 0.010000 NO RMS Displacement 0.016479 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552429 0.000000 3 C 5.207964 3.909655 0.000000 4 O 1.204175 2.438183 6.297348 0.000000 5 O 6.317463 4.932038 1.209567 7.359433 0.000000 6 O 2.371847 1.209868 4.312133 2.789070 5.135948 7 C 2.629606 1.514667 2.582822 3.752040 3.722852 8 C 3.962820 2.523245 1.516506 4.958555 2.414929 9 O 1.354347 2.409635 5.232925 2.263320 6.423747 10 O 5.233071 4.235490 1.358378 6.412220 2.251447 11 H 2.834481 2.135416 2.865853 3.981640 4.016695 12 H 2.856852 2.131002 2.855291 4.006295 4.021081 13 H 4.247531 2.760962 2.114229 5.120029 2.705827 14 H 4.242653 2.775703 2.113438 5.113367 2.683761 15 H 1.883905 3.247002 6.201619 2.314345 7.395899 16 H 6.203119 5.205986 1.876654 7.385872 2.273898 6 7 8 9 10 6 O 0.000000 7 C 2.411678 0.000000 8 C 2.798985 1.527951 0.000000 9 O 3.504350 2.768784 4.287873 0.000000 10 O 4.950125 2.727805 2.402609 4.905335 0.000000 11 H 3.126267 1.097150 2.186143 2.639480 2.692346 12 H 3.102232 1.097781 2.184053 2.670164 2.647386 13 H 2.719353 2.171885 1.095832 4.749073 3.110301 14 H 2.763019 2.173429 1.095669 4.737388 3.134556 15 H 4.234236 3.744584 5.260303 0.977161 5.816691 16 H 5.880242 3.701930 3.222830 5.821293 0.976791 11 12 13 14 15 11 H 0.000000 12 H 1.733201 0.000000 13 H 3.092838 2.561634 0.000000 14 H 2.559602 3.092676 1.735831 0.000000 15 H 3.564691 3.599566 5.693089 5.677222 0.000000 16 H 3.617427 3.580173 3.841855 3.860738 6.708269 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508173 0.220829 0.009433 2 6 0 1.172073 -0.569261 -0.015595 3 6 0 -2.695270 0.003873 0.008600 4 8 0 3.594831 -0.297899 0.021024 5 8 0 -3.759535 -0.569461 0.049592 6 8 0 1.231425 -1.777230 -0.048288 7 6 0 -0.121413 0.218699 -0.000451 8 6 0 -1.348007 -0.692299 0.013117 9 8 0 2.301155 1.559247 0.015512 10 8 0 -2.599587 1.357586 -0.050535 11 1 0 -0.109180 0.896117 0.862505 12 1 0 -0.126604 0.887994 -0.870589 13 1 0 -1.335689 -1.370228 -0.847760 14 1 0 -1.333078 -1.351768 0.887970 15 1 0 3.183201 1.979529 0.029754 16 1 0 -3.518304 1.689369 -0.050949 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3345362 0.5740506 0.4927691 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3043758317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270013915 A.U. after 12 cycles Convg = 0.6478D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000518027 RMS 0.000115977 Step number 13 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.51D+00 RLast= 9.98D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00071 0.00221 0.00493 0.01421 0.01997 Eigenvalues --- 0.03502 0.03881 0.03966 0.03983 0.04045 Eigenvalues --- 0.04829 0.05271 0.05272 0.09760 0.10385 Eigenvalues --- 0.12966 0.13617 0.16009 0.17580 0.21692 Eigenvalues --- 0.22130 0.22540 0.24935 0.25028 0.25100 Eigenvalues --- 0.25226 0.27177 0.30683 0.34133 0.34340 Eigenvalues --- 0.34405 0.34481 0.36272 0.38633 0.40775 Eigenvalues --- 0.73779 0.76754 0.86189 0.90853 0.93896 Eigenvalues --- 0.94724 1.060071000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 2.10124 -1.16145 -0.53998 0.56938 0.75859 DIIS coeff's: -0.96033 -0.14941 0.15756 0.26456 -0.02994 DIIS coeff's: -0.01472 0.00325 0.00126 Cosine: 0.948 > 0.500 Length: 1.892 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01313723 RMS(Int)= 0.00012686 Iteration 2 RMS(Cart)= 0.00020416 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93366 -0.00009 -0.00126 0.00044 -0.00082 2.93285 R2 2.27556 -0.00011 0.00006 -0.00017 -0.00010 2.27546 R3 2.55934 -0.00036 0.00125 -0.00048 0.00077 2.56012 R4 2.28632 -0.00002 0.00012 -0.00002 0.00010 2.28642 R5 2.86231 -0.00030 -0.00029 -0.00035 -0.00064 2.86167 R6 2.28575 0.00007 0.00014 0.00002 0.00016 2.28591 R7 2.86578 -0.00026 -0.00041 -0.00014 -0.00055 2.86523 R8 2.56696 -0.00020 -0.00024 0.00001 -0.00022 2.56674 R9 2.88741 0.00005 0.00046 -0.00026 0.00020 2.88761 R10 2.07331 0.00006 0.00023 0.00016 0.00039 2.07371 R11 2.07451 -0.00004 -0.00031 -0.00008 -0.00039 2.07412 R12 2.07082 0.00002 0.00010 0.00013 0.00024 2.07106 R13 2.07051 -0.00002 -0.00035 0.00004 -0.00030 2.07021 R14 1.84657 -0.00046 -0.00062 0.00007 -0.00055 1.84602 R15 1.84587 -0.00052 -0.00059 -0.00002 -0.00060 1.84526 A1 2.16226 0.00003 0.00053 -0.00019 0.00035 2.16261 A2 1.95139 0.00004 0.00003 0.00015 0.00018 1.95157 A3 2.16954 -0.00007 -0.00056 0.00003 -0.00053 2.16901 A4 2.05596 -0.00005 -0.00015 0.00005 -0.00009 2.05587 A5 2.06015 0.00000 0.00009 -0.00003 0.00006 2.06021 A6 2.16707 0.00004 0.00005 -0.00003 0.00003 2.16710 A7 2.17000 0.00002 -0.00014 0.00004 -0.00010 2.16989 A8 2.13628 -0.00003 -0.00045 0.00049 0.00005 2.13633 A9 1.97691 0.00002 0.00058 -0.00053 0.00005 1.97696 A10 1.95570 0.00002 0.00024 -0.00014 0.00009 1.95579 A11 1.89604 -0.00003 -0.00133 -0.00048 -0.00183 1.89422 A12 1.88944 0.00004 0.00141 0.00072 0.00212 1.89156 A13 1.94991 -0.00002 -0.00107 -0.00007 -0.00115 1.94876 A14 1.94631 -0.00002 0.00048 0.00030 0.00078 1.94709 A15 1.82044 0.00000 0.00032 -0.00032 0.00000 1.82044 A16 2.02578 -0.00004 -0.00059 0.00025 -0.00035 2.02544 A17 1.86674 0.00003 -0.00033 0.00015 -0.00018 1.86656 A18 1.86585 0.00003 0.00049 0.00005 0.00054 1.86639 A19 1.93141 -0.00002 -0.00004 -0.00027 -0.00031 1.93110 A20 1.93372 -0.00001 0.00019 -0.00008 0.00010 1.93383 A21 1.82840 0.00001 0.00039 -0.00012 0.00027 1.82866 A22 1.86203 0.00004 -0.00109 0.00111 0.00002 1.86205 A23 1.84655 -0.00005 0.00027 -0.00046 -0.00018 1.84636 D1 -0.02282 -0.00000 0.02855 0.00324 0.03179 0.00897 D2 3.12091 -0.00000 0.02890 0.00322 0.03212 -3.13015 D3 3.11792 0.00002 0.02915 0.00326 0.03241 -3.13285 D4 -0.02153 0.00002 0.02950 0.00324 0.03274 0.01121 D5 -3.13989 -0.00001 -0.00131 -0.00015 -0.00145 -3.14135 D6 0.00085 0.00001 -0.00071 -0.00012 -0.00083 0.00002 D7 -3.11247 -0.00004 -0.01680 -0.00204 -0.01884 -3.13131 D8 -0.94968 -0.00007 -0.01897 -0.00257 -0.02154 -0.97122 D9 1.01718 -0.00006 -0.01856 -0.00283 -0.02139 0.99579 D10 0.03141 -0.00004 -0.01641 -0.00207 -0.01849 0.01292 D11 2.19419 -0.00007 -0.01859 -0.00260 -0.02119 2.17301 D12 -2.12213 -0.00006 -0.01818 -0.00286 -0.02103 -2.14316 D13 -3.10985 0.00003 0.00752 0.00302 0.01054 -3.09931 D14 1.00837 0.00005 0.00826 0.00308 0.01133 1.01970 D15 -0.94255 0.00002 0.00774 0.00313 0.01087 -0.93168 D16 0.03478 0.00003 0.00840 0.00326 0.01165 0.04643 D17 -2.13019 0.00006 0.00913 0.00332 0.01245 -2.11774 D18 2.20208 0.00002 0.00861 0.00337 0.01198 2.21406 D19 -0.00063 -0.00000 0.00031 -0.00012 0.00019 -0.00044 D20 3.13799 -0.00001 -0.00054 -0.00035 -0.00089 3.13709 D21 -3.12674 -0.00003 -0.00240 -0.00040 -0.00279 -3.12953 D22 -0.99560 -0.00003 -0.00332 -0.00023 -0.00355 -0.99915 D23 1.02462 -0.00003 -0.00276 -0.00059 -0.00335 1.02127 D24 1.02409 0.00001 -0.00003 0.00038 0.00035 1.02444 D25 -3.12796 0.00000 -0.00096 0.00055 -0.00041 -3.12836 D26 -1.10774 0.00000 -0.00039 0.00019 -0.00021 -1.10794 D27 -1.00555 0.00003 -0.00007 0.00064 0.00058 -1.00497 D28 1.12559 0.00003 -0.00100 0.00081 -0.00018 1.12541 D29 -3.13737 0.00002 -0.00043 0.00045 0.00002 -3.13735 Item Value Threshold Converged? Maximum Force 0.000518 0.002500 YES RMS Force 0.000116 0.001667 YES Maximum Displacement 0.074291 0.010000 NO RMS Displacement 0.013132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551996 0.000000 3 C 5.206986 3.909043 0.000000 4 O 1.204120 2.437962 6.296644 0.000000 5 O 6.316684 4.931545 1.209651 7.359221 0.000000 6 O 2.371441 1.209922 4.311677 2.788805 5.135564 7 C 2.628995 1.514328 2.582387 3.751556 3.722409 8 C 3.962532 2.523130 1.516213 4.958621 2.414670 9 O 1.354755 2.409742 5.232017 2.263325 6.422739 10 O 5.231657 4.234689 1.358260 6.410550 2.251443 11 H 2.841213 2.133926 2.864624 3.993190 4.012975 12 H 2.849120 2.132124 2.855203 3.993692 4.023247 13 H 4.243009 2.762274 2.113931 5.111476 2.709140 14 H 4.246766 2.774227 2.113475 5.122487 2.680470 15 H 1.884065 3.246730 6.200489 2.314150 7.394745 16 H 6.201365 5.204847 1.876198 7.383891 2.273625 6 7 8 9 10 6 O 0.000000 7 C 2.411433 0.000000 8 C 2.798667 1.528059 0.000000 9 O 3.504608 2.768539 4.287800 0.000000 10 O 4.949656 2.727421 2.402303 4.904369 0.000000 11 H 3.119212 1.097358 2.185580 2.641261 2.696286 12 H 3.109276 1.097575 2.184550 2.667890 2.642444 13 H 2.727348 2.171850 1.095958 4.748391 3.105536 14 H 2.754300 2.173477 1.095508 4.737999 3.138490 15 H 4.234092 3.744053 5.260012 0.976871 5.815352 16 H 5.879467 3.701151 3.222133 5.819873 0.976471 11 12 13 14 15 11 H 0.000000 12 H 1.733204 0.000000 13 H 3.092489 2.562010 0.000000 14 H 2.558933 3.092874 1.735981 0.000000 15 H 3.569886 3.593354 5.689809 5.680047 0.000000 16 H 3.619527 3.576225 3.837673 3.863464 6.706500 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507650 0.220698 0.004364 2 6 0 1.171893 -0.569451 -0.006154 3 6 0 -2.694830 0.004104 0.004177 4 8 0 3.594576 -0.297093 -0.015370 5 8 0 -3.759361 -0.568744 0.047467 6 8 0 1.231319 -1.777744 -0.026391 7 6 0 -0.121344 0.218315 0.006219 8 6 0 -1.348187 -0.692628 0.008429 9 8 0 2.300646 1.559121 0.038054 10 8 0 -2.598616 1.357481 -0.058960 11 1 0 -0.113099 0.888616 0.875025 12 1 0 -0.122795 0.894739 -0.858141 13 1 0 -1.332880 -1.363489 -0.858079 14 1 0 -1.336381 -1.358985 0.877892 15 1 0 3.182503 1.979343 0.042317 16 1 0 -3.516950 1.689384 -0.059616 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3345240 0.5742113 0.4928857 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3422067408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270022175 A.U. after 11 cycles Convg = 0.8729D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000612594 RMS 0.000091353 Step number 14 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.32D+00 RLast= 8.67D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00064 0.00208 0.00304 0.01476 0.02010 Eigenvalues --- 0.03515 0.03882 0.03967 0.03983 0.04042 Eigenvalues --- 0.04851 0.05259 0.05280 0.09728 0.10312 Eigenvalues --- 0.12963 0.13621 0.16008 0.17596 0.21440 Eigenvalues --- 0.22192 0.22490 0.24991 0.25015 0.25207 Eigenvalues --- 0.25345 0.27108 0.30551 0.34151 0.34340 Eigenvalues --- 0.34408 0.34475 0.35964 0.37103 0.39685 Eigenvalues --- 0.72832 0.76696 0.79536 0.93209 0.93969 Eigenvalues --- 0.94321 1.033601000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.60240 -0.49034 -0.96068 1.03181 0.17713 DIIS coeff's: -0.53900 -0.06610 0.20735 0.10393 -0.03206 DIIS coeff's: -0.02592 -0.00601 -0.00252 Cosine: 0.976 > 0.500 Length: 1.334 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00606063 RMS(Int)= 0.00001906 Iteration 2 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93285 0.00007 -0.00081 0.00028 -0.00053 2.93232 R2 2.27546 -0.00003 -0.00004 0.00004 0.00000 2.27546 R3 2.56012 -0.00061 -0.00047 -0.00037 -0.00084 2.55928 R4 2.28642 -0.00004 0.00005 -0.00002 0.00003 2.28645 R5 2.86167 -0.00015 -0.00068 -0.00004 -0.00072 2.86094 R6 2.28591 -0.00003 0.00016 -0.00011 0.00006 2.28597 R7 2.86523 -0.00010 -0.00045 -0.00004 -0.00048 2.86474 R8 2.56674 -0.00011 -0.00060 0.00009 -0.00051 2.56623 R9 2.88761 0.00003 0.00038 -0.00020 0.00018 2.88779 R10 2.07371 0.00004 0.00025 0.00010 0.00035 2.07406 R11 2.07412 -0.00002 -0.00020 -0.00005 -0.00025 2.07386 R12 2.07106 0.00002 0.00010 0.00008 0.00018 2.07124 R13 2.07021 -0.00001 -0.00015 -0.00001 -0.00016 2.07005 R14 1.84602 -0.00022 -0.00049 -0.00002 -0.00051 1.84551 R15 1.84526 -0.00022 -0.00055 0.00004 -0.00051 1.84475 A1 2.16261 -0.00002 0.00008 -0.00014 -0.00006 2.16255 A2 1.95157 -0.00002 0.00005 -0.00007 -0.00002 1.95155 A3 2.16901 0.00004 -0.00013 0.00021 0.00008 2.16909 A4 2.05587 -0.00004 -0.00022 0.00009 -0.00013 2.05574 A5 2.06021 -0.00000 -0.00010 0.00015 0.00005 2.06026 A6 2.16710 0.00004 0.00032 -0.00023 0.00009 2.16719 A7 2.16989 0.00004 0.00015 -0.00006 0.00009 2.16999 A8 2.13633 -0.00009 -0.00032 -0.00004 -0.00037 2.13596 A9 1.97696 0.00005 0.00017 0.00010 0.00027 1.97723 A10 1.95579 0.00002 0.00031 -0.00010 0.00021 1.95599 A11 1.89422 -0.00002 -0.00085 -0.00026 -0.00111 1.89311 A12 1.89156 0.00001 0.00122 0.00016 0.00137 1.89294 A13 1.94876 -0.00000 -0.00066 0.00000 -0.00066 1.94810 A14 1.94709 -0.00001 0.00039 0.00008 0.00047 1.94755 A15 1.82044 -0.00001 -0.00043 0.00014 -0.00030 1.82014 A16 2.02544 0.00002 -0.00011 0.00013 0.00002 2.02546 A17 1.86656 0.00001 0.00013 -0.00007 0.00006 1.86662 A18 1.86639 0.00000 0.00040 -0.00002 0.00038 1.86677 A19 1.93110 -0.00002 -0.00034 -0.00007 -0.00042 1.93068 A20 1.93383 -0.00001 -0.00005 0.00005 0.00000 1.93383 A21 1.82866 0.00000 0.00002 -0.00004 -0.00002 1.82864 A22 1.86205 -0.00000 0.00032 -0.00028 0.00005 1.86210 A23 1.84636 0.00001 -0.00019 0.00030 0.00011 1.84647 D1 0.00897 -0.00000 0.01038 0.00162 0.01200 0.02097 D2 -3.13015 -0.00001 0.00994 0.00152 0.01146 -3.11870 D3 -3.13285 0.00000 0.01065 0.00166 0.01230 -3.12055 D4 0.01121 -0.00001 0.01020 0.00155 0.01176 0.02296 D5 -3.14135 -0.00001 -0.00047 -0.00018 -0.00066 3.14118 D6 0.00002 0.00000 -0.00021 -0.00015 -0.00035 -0.00034 D7 -3.13131 -0.00000 -0.00858 -0.00055 -0.00912 -3.14043 D8 -0.97122 -0.00001 -0.00981 -0.00080 -0.01061 -0.98184 D9 0.99579 -0.00002 -0.01014 -0.00069 -0.01082 0.98497 D10 0.01292 -0.00001 -0.00905 -0.00066 -0.00971 0.00321 D11 2.17301 -0.00002 -0.01028 -0.00091 -0.01120 2.16181 D12 -2.14316 -0.00003 -0.01061 -0.00080 -0.01141 -2.15457 D13 -3.09931 0.00003 0.00505 0.00332 0.00837 -3.09093 D14 1.01970 0.00004 0.00548 0.00338 0.00887 1.02857 D15 -0.93168 0.00004 0.00523 0.00347 0.00870 -0.92299 D16 0.04643 0.00004 0.00551 0.00363 0.00914 0.05557 D17 -2.11774 0.00005 0.00594 0.00369 0.00963 -2.10811 D18 2.21406 0.00004 0.00569 0.00377 0.00946 2.22352 D19 -0.00044 -0.00001 -0.00002 0.00000 -0.00001 -0.00045 D20 3.13709 -0.00001 -0.00047 -0.00030 -0.00076 3.13633 D21 -3.12953 -0.00001 -0.00077 -0.00097 -0.00174 -3.13127 D22 -0.99915 -0.00000 -0.00096 -0.00103 -0.00198 -1.00113 D23 1.02127 -0.00002 -0.00118 -0.00109 -0.00226 1.01901 D24 1.02444 -0.00000 0.00059 -0.00056 0.00003 1.02447 D25 -3.12836 0.00000 0.00040 -0.00062 -0.00022 -3.12858 D26 -1.10794 -0.00001 0.00018 -0.00068 -0.00050 -1.10844 D27 -1.00497 0.00001 0.00132 -0.00079 0.00053 -1.00444 D28 1.12541 0.00002 0.00113 -0.00084 0.00028 1.12569 D29 -3.13735 0.00001 0.00091 -0.00091 -0.00000 -3.13735 Item Value Threshold Converged? Maximum Force 0.000613 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.028004 0.010000 NO RMS Displacement 0.006060 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551718 0.000000 3 C 5.206340 3.908658 0.000000 4 O 1.204122 2.437672 6.295866 0.000000 5 O 6.316100 4.931225 1.209681 7.358623 0.000000 6 O 2.371115 1.209939 4.311478 2.788406 5.135468 7 C 2.628466 1.513946 2.582267 3.750925 3.722228 8 C 3.962253 2.523068 1.515958 4.958228 2.414522 9 O 1.354310 2.409131 5.231444 2.262974 6.422021 10 O 5.231292 4.234561 1.357990 6.409852 2.251002 11 H 2.844191 2.132912 2.864074 3.997499 4.010414 12 H 2.845301 2.132708 2.855282 3.988382 4.025040 13 H 4.240581 2.762884 2.113822 5.107479 2.712022 14 H 4.248422 2.773264 2.113475 5.125454 2.677925 15 H 1.883514 3.245934 6.199595 2.313758 7.393746 16 H 6.200711 5.204423 1.875842 7.382921 2.273044 6 7 8 9 10 6 O 0.000000 7 C 2.411154 0.000000 8 C 2.798672 1.528154 0.000000 9 O 3.503879 2.768074 4.287474 0.000000 10 O 4.949644 2.727780 2.402078 4.904519 0.000000 11 H 3.115258 1.097544 2.185334 2.643619 2.700171 12 H 3.113048 1.097441 2.184865 2.664798 2.639262 13 H 2.731757 2.171703 1.096054 4.746606 3.101922 14 H 2.749588 2.173500 1.095423 4.738856 3.141541 15 H 4.233183 3.743287 5.259408 0.976601 5.815079 16 H 5.879185 3.701166 3.221657 5.819733 0.976199 11 12 13 14 15 11 H 0.000000 12 H 1.733045 0.000000 13 H 3.092267 2.562213 0.000000 14 H 2.558706 3.092986 1.735972 0.000000 15 H 3.573167 3.588675 5.686814 5.681604 0.000000 16 H 3.621973 3.573779 3.834583 3.865627 6.705965 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507327 0.220893 0.002552 2 6 0 1.171868 -0.569267 -0.002604 3 6 0 -2.694499 0.004132 0.002457 4 8 0 3.594099 -0.296626 -0.029227 5 8 0 -3.759087 -0.568419 0.048984 6 8 0 1.231533 -1.777630 -0.018463 7 6 0 -0.121127 0.218158 0.009922 8 6 0 -1.348170 -0.692662 0.004740 9 8 0 2.300472 1.558571 0.047101 10 8 0 -2.598651 1.357112 -0.063853 11 1 0 -0.114802 0.883084 0.883098 12 1 0 -0.120924 0.900189 -0.849852 13 1 0 -1.331285 -1.358062 -0.866059 14 1 0 -1.337587 -1.364492 0.869890 15 1 0 3.182019 1.978839 0.047742 16 1 0 -3.516749 1.688866 -0.063560 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3353334 0.5742822 0.4929833 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3927678237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270024790 A.U. after 10 cycles Convg = 0.5349D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000263820 RMS 0.000046906 Step number 15 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 4.17D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00053 0.00202 0.00262 0.01446 0.02025 Eigenvalues --- 0.03523 0.03883 0.03967 0.03979 0.04080 Eigenvalues --- 0.04866 0.05244 0.05284 0.09731 0.10300 Eigenvalues --- 0.12963 0.13614 0.16033 0.17544 0.21689 Eigenvalues --- 0.22198 0.22462 0.24912 0.25004 0.25213 Eigenvalues --- 0.25472 0.27069 0.30961 0.34127 0.34270 Eigenvalues --- 0.34400 0.34454 0.35158 0.37200 0.39713 Eigenvalues --- 0.63978 0.76682 0.79305 0.89969 0.93894 Eigenvalues --- 0.94223 1.025431000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.46636 -0.26487 -0.41106 0.17694 0.11533 DIIS coeff's: -0.05481 -0.14493 0.13380 0.03288 -0.00940 DIIS coeff's: -0.02944 -0.00774 -0.00306 Cosine: 0.989 > 0.500 Length: 1.152 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00442158 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93232 0.00021 0.00019 0.00028 0.00047 2.93279 R2 2.27546 0.00005 -0.00010 0.00010 0.00000 2.27546 R3 2.55928 -0.00026 -0.00034 -0.00028 -0.00061 2.55866 R4 2.28645 0.00000 -0.00006 0.00005 -0.00001 2.28644 R5 2.86094 0.00002 -0.00045 0.00012 -0.00034 2.86061 R6 2.28597 0.00000 -0.00003 0.00003 -0.00000 2.28596 R7 2.86474 -0.00000 -0.00032 0.00003 -0.00029 2.86445 R8 2.56623 0.00010 -0.00001 0.00007 0.00006 2.56629 R9 2.88779 0.00000 0.00002 0.00007 0.00009 2.88788 R10 2.07406 0.00000 0.00019 0.00003 0.00022 2.07428 R11 2.07386 0.00000 -0.00016 -0.00000 -0.00016 2.07370 R12 2.07124 0.00001 0.00012 0.00004 0.00016 2.07140 R13 2.07005 -0.00001 -0.00006 -0.00008 -0.00014 2.06991 R14 1.84551 0.00004 -0.00024 0.00003 -0.00021 1.84530 R15 1.84475 0.00003 -0.00027 0.00003 -0.00024 1.84451 A1 2.16255 -0.00003 -0.00003 -0.00010 -0.00013 2.16242 A2 1.95155 0.00002 -0.00006 0.00010 0.00003 1.95158 A3 2.16909 0.00001 0.00009 0.00000 0.00010 2.16918 A4 2.05574 0.00000 -0.00007 -0.00001 -0.00008 2.05566 A5 2.06026 0.00000 -0.00006 0.00003 -0.00003 2.06022 A6 2.16719 -0.00000 0.00013 -0.00002 0.00011 2.16730 A7 2.16999 0.00001 0.00012 0.00002 0.00013 2.17012 A8 2.13596 0.00001 -0.00010 0.00002 -0.00009 2.13587 A9 1.97723 -0.00002 -0.00001 -0.00003 -0.00005 1.97718 A10 1.95599 0.00000 0.00016 -0.00002 0.00014 1.95613 A11 1.89311 0.00000 -0.00068 -0.00001 -0.00070 1.89241 A12 1.89294 -0.00000 0.00075 0.00006 0.00080 1.89374 A13 1.94810 0.00000 -0.00033 -0.00005 -0.00038 1.94772 A14 1.94755 -0.00000 0.00029 -0.00000 0.00028 1.94783 A15 1.82014 0.00000 -0.00019 0.00004 -0.00016 1.81998 A16 2.02546 0.00000 0.00004 -0.00003 0.00001 2.02547 A17 1.86662 -0.00000 0.00006 -0.00012 -0.00006 1.86656 A18 1.86677 -0.00001 0.00021 0.00002 0.00023 1.86700 A19 1.93068 -0.00001 -0.00024 -0.00008 -0.00032 1.93036 A20 1.93383 0.00001 -0.00001 0.00018 0.00017 1.93400 A21 1.82864 -0.00000 -0.00006 0.00003 -0.00003 1.82861 A22 1.86210 0.00004 0.00038 -0.00003 0.00035 1.86245 A23 1.84647 0.00000 0.00008 -0.00008 -0.00000 1.84647 D1 0.02097 -0.00001 0.00458 0.00160 0.00618 0.02715 D2 -3.11870 -0.00001 0.00425 0.00170 0.00595 -3.11275 D3 -3.12055 -0.00001 0.00481 0.00163 0.00644 -3.11411 D4 0.02296 -0.00001 0.00449 0.00172 0.00621 0.02917 D5 3.14118 -0.00000 -0.00039 -0.00012 -0.00051 3.14068 D6 -0.00034 0.00000 -0.00015 -0.00009 -0.00024 -0.00058 D7 -3.14043 0.00001 -0.00457 -0.00057 -0.00514 3.13762 D8 -0.98184 0.00001 -0.00537 -0.00066 -0.00602 -0.98786 D9 0.98497 0.00001 -0.00556 -0.00059 -0.00615 0.97882 D10 0.00321 0.00001 -0.00491 -0.00047 -0.00538 -0.00217 D11 2.16181 0.00001 -0.00571 -0.00056 -0.00627 2.15554 D12 -2.15457 0.00001 -0.00591 -0.00049 -0.00640 -2.16097 D13 -3.09093 0.00004 0.00440 0.00432 0.00871 -3.08222 D14 1.02857 0.00004 0.00463 0.00454 0.00917 1.03774 D15 -0.92299 0.00005 0.00458 0.00455 0.00913 -0.91386 D16 0.05557 0.00004 0.00478 0.00475 0.00953 0.06510 D17 -2.10811 0.00005 0.00502 0.00497 0.00999 -2.09812 D18 2.22352 0.00005 0.00496 0.00498 0.00994 2.23346 D19 -0.00045 -0.00000 -0.00004 0.00002 -0.00002 -0.00047 D20 3.13633 -0.00001 -0.00041 -0.00040 -0.00081 3.13552 D21 -3.13127 0.00000 -0.00093 0.00010 -0.00083 -3.13210 D22 -1.00113 0.00000 -0.00101 -0.00014 -0.00116 -1.00229 D23 1.01901 0.00000 -0.00124 -0.00005 -0.00128 1.01773 D24 1.02447 0.00000 0.00008 0.00017 0.00025 1.02472 D25 -3.12858 -0.00000 -0.00000 -0.00008 -0.00008 -3.12866 D26 -1.10844 -0.00000 -0.00022 0.00002 -0.00020 -1.10864 D27 -1.00444 0.00000 0.00035 0.00016 0.00051 -1.00393 D28 1.12569 -0.00000 0.00027 -0.00009 0.00018 1.12588 D29 -3.13735 -0.00000 0.00005 0.00001 0.00006 -3.13729 Item Value Threshold Converged? Maximum Force 0.000264 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.016501 0.010000 NO RMS Displacement 0.004421 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551965 0.000000 3 C 5.206296 3.908473 0.000000 4 O 1.204123 2.437816 6.295677 0.000000 5 O 6.316047 4.931051 1.209679 7.358535 0.000000 6 O 2.371275 1.209933 4.311486 2.788492 5.135595 7 C 2.628500 1.513768 2.582186 3.750834 3.722026 8 C 3.962470 2.523079 1.515802 4.958299 2.414461 9 O 1.353987 2.409110 5.231503 2.262742 6.421846 10 O 5.231239 4.234437 1.358020 6.409508 2.250972 11 H 2.846084 2.132330 2.863847 3.999997 4.008030 12 H 2.843406 2.133082 2.855239 3.985736 4.026693 13 H 4.239545 2.763224 2.113708 5.105562 2.715013 14 H 4.249888 2.772897 2.113461 5.127490 2.675237 15 H 1.883386 3.246013 6.199465 2.313826 7.393413 16 H 6.200484 5.204148 1.875774 7.382430 2.272950 6 7 8 9 10 6 O 0.000000 7 C 2.411059 0.000000 8 C 2.798822 1.528202 0.000000 9 O 3.503695 2.768218 4.287691 0.000000 10 O 4.949618 2.727977 2.401933 4.904954 0.000000 11 H 3.113036 1.097663 2.185195 2.645489 2.704342 12 H 3.115209 1.097357 2.185043 2.663245 2.635576 13 H 2.734352 2.171578 1.096140 4.745834 3.098195 14 H 2.747235 2.173608 1.095351 4.739965 3.144776 15 H 4.233151 3.743312 5.259527 0.976490 5.815192 16 H 5.879053 3.701149 3.221392 5.819943 0.976072 11 12 13 14 15 11 H 0.000000 12 H 1.732966 0.000000 13 H 3.092130 2.562287 0.000000 14 H 2.558671 3.093108 1.735966 0.000000 15 H 3.575481 3.586328 5.685491 5.683161 0.000000 16 H 3.624783 3.570966 3.831537 3.868065 6.705851 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507339 0.221089 0.001943 2 6 0 1.171733 -0.569319 -0.001088 3 6 0 -2.694436 0.004164 0.001827 4 8 0 3.593948 -0.296296 -0.036853 5 8 0 -3.759015 -0.567960 0.053498 6 8 0 1.231583 -1.777678 -0.016089 7 6 0 -0.121138 0.217949 0.012615 8 6 0 -1.348324 -0.692714 0.002222 9 8 0 2.300650 1.558203 0.053783 10 8 0 -2.598602 1.356882 -0.070202 11 1 0 -0.115765 0.878679 0.889126 12 1 0 -0.120061 0.904249 -0.843646 13 1 0 -1.330582 -1.353882 -0.871886 14 1 0 -1.338540 -1.368761 0.863998 15 1 0 3.181928 1.978776 0.053022 16 1 0 -3.516538 1.688707 -0.068816 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3352508 0.5742681 0.4930097 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3995374560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -570.270026523 A.U. after 9 cycles Convg = 0.5417D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000143942 RMS 0.000040479 Step number 16 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 3.01D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00042 0.00134 0.00232 0.01067 0.02039 Eigenvalues --- 0.03534 0.03896 0.03968 0.03977 0.04115 Eigenvalues --- 0.04871 0.05269 0.05335 0.09725 0.10307 Eigenvalues --- 0.12988 0.13599 0.16100 0.17588 0.21322 Eigenvalues --- 0.22144 0.22422 0.24856 0.24986 0.25186 Eigenvalues --- 0.25489 0.27056 0.30482 0.34055 0.34262 Eigenvalues --- 0.34395 0.34436 0.35132 0.37908 0.41009 Eigenvalues --- 0.68610 0.76704 0.79162 0.88290 0.93875 Eigenvalues --- 0.94192 1.044151000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 0.51870 1.69058 -0.88794 -0.84765 0.45071 DIIS coeff's: 0.24951 -0.13880 -0.31557 0.30073 0.08385 DIIS coeff's: -0.01298 -0.06729 -0.01799 -0.00584 Cosine: 0.715 > 0.500 Length: 0.774 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00652208 RMS(Int)= 0.00002104 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93279 0.00013 0.00010 0.00059 0.00069 2.93348 R2 2.27546 0.00007 -0.00020 0.00022 0.00002 2.27549 R3 2.55866 -0.00004 -0.00078 -0.00059 -0.00137 2.55730 R4 2.28644 0.00000 -0.00012 0.00010 -0.00002 2.28642 R5 2.86061 0.00009 -0.00091 0.00025 -0.00066 2.85995 R6 2.28596 0.00001 -0.00007 0.00005 -0.00001 2.28595 R7 2.86445 0.00007 -0.00060 0.00006 -0.00055 2.86390 R8 2.56629 0.00010 -0.00016 0.00014 -0.00002 2.56627 R9 2.88788 -0.00001 -0.00001 0.00016 0.00015 2.88803 R10 2.07428 -0.00002 0.00037 0.00007 0.00044 2.07472 R11 2.07370 0.00001 -0.00029 -0.00001 -0.00030 2.07340 R12 2.07140 0.00001 0.00019 0.00009 0.00028 2.07168 R13 2.06991 -0.00001 -0.00004 -0.00017 -0.00022 2.06970 R14 1.84530 0.00014 -0.00046 0.00007 -0.00039 1.84490 R15 1.84451 0.00014 -0.00050 0.00006 -0.00045 1.84406 A1 2.16242 -0.00003 -0.00008 -0.00021 -0.00028 2.16213 A2 1.95158 0.00001 -0.00019 0.00020 0.00002 1.95160 A3 2.16918 0.00002 0.00026 0.00000 0.00027 2.16945 A4 2.05566 0.00002 -0.00009 -0.00002 -0.00011 2.05555 A5 2.06022 -0.00000 -0.00016 0.00006 -0.00010 2.06012 A6 2.16730 -0.00001 0.00026 -0.00004 0.00022 2.16752 A7 2.17012 -0.00001 0.00021 0.00003 0.00024 2.17036 A8 2.13587 0.00002 -0.00023 0.00003 -0.00020 2.13567 A9 1.97718 -0.00002 0.00002 -0.00007 -0.00005 1.97713 A10 1.95613 -0.00001 0.00032 -0.00004 0.00029 1.95642 A11 1.89241 0.00001 -0.00122 -0.00004 -0.00126 1.89116 A12 1.89374 -0.00001 0.00130 0.00012 0.00142 1.89516 A13 1.94772 0.00000 -0.00057 -0.00011 -0.00069 1.94703 A14 1.94783 0.00000 0.00053 -0.00001 0.00051 1.94835 A15 1.81998 0.00000 -0.00040 0.00008 -0.00032 1.81967 A16 2.02547 -0.00001 0.00013 -0.00007 0.00006 2.02553 A17 1.86656 0.00000 0.00020 -0.00025 -0.00006 1.86651 A18 1.86700 -0.00001 0.00035 0.00005 0.00040 1.86740 A19 1.93036 -0.00000 -0.00041 -0.00018 -0.00059 1.92976 A20 1.93400 0.00001 -0.00012 0.00038 0.00026 1.93425 A21 1.82861 0.00000 -0.00014 0.00007 -0.00008 1.82853 A22 1.86245 0.00001 0.00072 -0.00007 0.00065 1.86310 A23 1.84647 0.00000 0.00023 -0.00018 0.00005 1.84651 D1 0.02715 -0.00001 -0.00002 0.00343 0.00342 0.03057 D2 -3.11275 -0.00001 -0.00104 0.00362 0.00258 -3.11017 D3 -3.11411 -0.00002 0.00027 0.00349 0.00376 -3.11035 D4 0.02917 -0.00001 -0.00076 0.00368 0.00292 0.03210 D5 3.14068 0.00000 -0.00041 -0.00026 -0.00066 3.14001 D6 -0.00058 -0.00000 -0.00012 -0.00020 -0.00032 -0.00090 D7 3.13762 0.00002 -0.00662 -0.00120 -0.00783 3.12979 D8 -0.98786 0.00002 -0.00800 -0.00139 -0.00939 -0.99725 D9 0.97882 0.00003 -0.00842 -0.00126 -0.00968 0.96913 D10 -0.00217 0.00002 -0.00773 -0.00100 -0.00872 -0.01089 D11 2.15554 0.00003 -0.00910 -0.00119 -0.01029 2.14525 D12 -2.16097 0.00003 -0.00953 -0.00105 -0.01058 -2.17155 D13 -3.08222 0.00004 0.00518 0.00922 0.01440 -3.06782 D14 1.03774 0.00005 0.00547 0.00970 0.01518 1.05292 D15 -0.91386 0.00005 0.00539 0.00972 0.01511 -0.89875 D16 0.06510 0.00005 0.00557 0.01015 0.01572 0.08082 D17 -2.09812 0.00005 0.00587 0.01063 0.01650 -2.08163 D18 2.23346 0.00005 0.00578 0.01064 0.01643 2.24989 D19 -0.00047 -0.00000 -0.00010 0.00004 -0.00006 -0.00053 D20 3.13552 -0.00001 -0.00048 -0.00086 -0.00134 3.13418 D21 -3.13210 0.00001 -0.00198 0.00020 -0.00178 -3.13388 D22 -1.00229 0.00001 -0.00195 -0.00033 -0.00228 -1.00457 D23 1.01773 0.00002 -0.00246 -0.00013 -0.00258 1.01514 D24 1.02472 0.00000 -0.00021 0.00035 0.00014 1.02486 D25 -3.12866 -0.00000 -0.00019 -0.00018 -0.00037 -3.12903 D26 -1.10864 0.00000 -0.00069 0.00002 -0.00067 -1.10931 D27 -1.00393 -0.00001 0.00031 0.00033 0.00064 -1.00329 D28 1.12588 -0.00001 0.00034 -0.00020 0.00014 1.12601 D29 -3.13729 -0.00001 -0.00016 0.00000 -0.00016 -3.13745 Item Value Threshold Converged? Maximum Force 0.000144 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.021744 0.010000 NO RMS Displacement 0.006522 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552331 0.000000 3 C 5.206110 3.908143 0.000000 4 O 1.204136 2.437979 6.295336 0.000000 5 O 6.315797 4.930687 1.209672 7.358257 0.000000 6 O 2.371511 1.209920 4.311534 2.788488 5.135793 7 C 2.628438 1.513422 2.582060 3.750621 3.721637 8 C 3.962740 2.523100 1.515512 4.958359 2.414342 9 O 1.353264 2.408858 5.231214 2.262262 6.421196 10 O 5.231170 4.234323 1.358012 6.409152 2.250837 11 H 2.848796 2.131270 2.863350 4.002270 4.003901 12 H 2.840450 2.133709 2.855312 3.983162 4.029465 13 H 4.238016 2.763930 2.113522 5.103834 2.720013 14 H 4.251900 2.772101 2.113429 5.129174 2.670837 15 H 1.883044 3.245964 6.198842 2.313928 7.392463 16 H 6.200086 5.203744 1.875630 7.381795 2.272730 6 7 8 9 10 6 O 0.000000 7 C 2.410869 0.000000 8 C 2.799155 1.528282 0.000000 9 O 3.503231 2.768104 4.287723 0.000000 10 O 4.949683 2.728465 2.401639 4.905292 0.000000 11 H 3.109287 1.097895 2.184952 2.650737 2.711212 12 H 3.118773 1.097197 2.185359 2.657768 2.629949 13 H 2.738958 2.171331 1.096288 4.742855 3.091954 14 H 2.743170 2.173778 1.095236 4.742875 3.150017 15 H 4.232979 3.743015 5.259395 0.976281 5.814978 16 H 5.878911 3.701229 3.220896 5.819886 0.975835 11 12 13 14 15 11 H 0.000000 12 H 1.732811 0.000000 13 H 3.091884 2.562330 0.000000 14 H 2.558695 3.093313 1.735941 0.000000 15 H 3.580556 3.580426 5.681996 5.686416 0.000000 16 H 3.629345 3.566706 3.826436 3.872010 6.705219 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507301 0.221526 0.001718 2 6 0 1.171559 -0.569374 0.000232 3 6 0 -2.694269 0.004162 0.001292 4 8 0 3.593767 -0.295780 -0.042194 5 8 0 -3.758756 -0.567361 0.060773 6 8 0 1.231803 -1.777694 -0.015310 7 6 0 -0.121089 0.217531 0.017132 8 6 0 -1.348520 -0.692771 -0.003117 9 8 0 2.300612 1.557684 0.059040 10 8 0 -2.598644 1.356495 -0.077740 11 1 0 -0.117202 0.869894 0.900184 12 1 0 -0.118684 0.912244 -0.832108 13 1 0 -1.329567 -1.345326 -0.883833 14 1 0 -1.339740 -1.377322 0.851784 15 1 0 3.181345 1.978912 0.057543 16 1 0 -3.516293 1.688396 -0.073663 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3353897 0.5742741 0.4930655 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.4232408613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270027927 A.U. after 10 cycles Convg = 0.4169D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000461216 RMS 0.000098436 Step number 17 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.69D-01 RLast= 4.54D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00058 0.00105 0.00227 0.00685 0.02046 Eigenvalues --- 0.03546 0.03899 0.03969 0.03976 0.04065 Eigenvalues --- 0.04897 0.05266 0.05333 0.09723 0.10299 Eigenvalues --- 0.12984 0.13600 0.16086 0.17617 0.21099 Eigenvalues --- 0.22120 0.22429 0.24812 0.24983 0.25176 Eigenvalues --- 0.25554 0.27018 0.30178 0.33893 0.34237 Eigenvalues --- 0.34389 0.34436 0.34935 0.37890 0.40904 Eigenvalues --- 0.69983 0.76705 0.77731 0.88676 0.93878 Eigenvalues --- 0.94148 1.043301000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.19329 -0.19329 Cosine: 0.999 > 0.500 Length: 1.005 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00728883 RMS(Int)= 0.00003540 Iteration 2 RMS(Cart)= 0.00005040 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93348 0.00001 0.00013 0.00104 0.00117 2.93465 R2 2.27549 0.00013 0.00000 0.00011 0.00012 2.27560 R3 2.55730 0.00046 -0.00026 -0.00114 -0.00140 2.55589 R4 2.28642 0.00001 -0.00000 -0.00008 -0.00009 2.28633 R5 2.85995 0.00024 -0.00013 -0.00014 -0.00027 2.85968 R6 2.28595 0.00004 -0.00000 -0.00002 -0.00002 2.28593 R7 2.86390 0.00019 -0.00011 -0.00016 -0.00027 2.86364 R8 2.56627 0.00014 -0.00000 0.00022 0.00021 2.56648 R9 2.88803 -0.00004 0.00003 0.00004 0.00007 2.88811 R10 2.07472 -0.00007 0.00008 0.00011 0.00019 2.07492 R11 2.07340 0.00003 -0.00006 -0.00008 -0.00013 2.07327 R12 2.07168 -0.00000 0.00005 0.00017 0.00022 2.07191 R13 2.06970 -0.00002 -0.00004 -0.00016 -0.00020 2.06950 R14 1.84490 0.00034 -0.00008 -0.00005 -0.00012 1.84478 R15 1.84406 0.00036 -0.00009 -0.00008 -0.00017 1.84389 A1 2.16213 -0.00003 -0.00005 -0.00042 -0.00048 2.16166 A2 1.95160 0.00003 0.00000 0.00011 0.00012 1.95172 A3 2.16945 -0.00000 0.00005 0.00031 0.00036 2.16981 A4 2.05555 0.00004 -0.00002 -0.00005 -0.00007 2.05547 A5 2.06012 0.00001 -0.00002 -0.00010 -0.00012 2.06001 A6 2.16752 -0.00005 0.00004 0.00015 0.00019 2.16771 A7 2.17036 -0.00004 0.00005 0.00019 0.00024 2.17060 A8 2.13567 0.00006 -0.00004 -0.00014 -0.00018 2.13550 A9 1.97713 -0.00002 -0.00001 -0.00006 -0.00007 1.97706 A10 1.95642 -0.00004 0.00006 0.00005 0.00010 1.95652 A11 1.89116 0.00004 -0.00024 -0.00003 -0.00028 1.89088 A12 1.89516 -0.00003 0.00027 0.00008 0.00036 1.89552 A13 1.94703 0.00001 -0.00013 -0.00007 -0.00020 1.94684 A14 1.94835 0.00001 0.00010 -0.00006 0.00004 1.94839 A15 1.81967 0.00001 -0.00006 0.00003 -0.00003 1.81964 A16 2.02553 -0.00003 0.00001 -0.00010 -0.00009 2.02545 A17 1.86651 0.00001 -0.00001 0.00002 0.00001 1.86651 A18 1.86740 -0.00001 0.00008 0.00015 0.00023 1.86763 A19 1.92976 0.00001 -0.00011 -0.00054 -0.00065 1.92911 A20 1.93425 0.00003 0.00005 0.00039 0.00044 1.93469 A21 1.82853 0.00000 -0.00001 0.00011 0.00009 1.82863 A22 1.86310 -0.00004 0.00013 0.00039 0.00051 1.86361 A23 1.84651 0.00000 0.00001 0.00000 0.00001 1.84652 D1 0.03057 -0.00001 0.00066 -0.01078 -0.01012 0.02045 D2 -3.11017 0.00000 0.00050 -0.01106 -0.01056 -3.12073 D3 -3.11035 -0.00002 0.00073 -0.01073 -0.01001 -3.12036 D4 0.03210 -0.00001 0.00057 -0.01101 -0.01045 0.02165 D5 3.14001 0.00001 -0.00013 0.00011 -0.00002 3.13999 D6 -0.00090 -0.00000 -0.00006 0.00015 0.00009 -0.00081 D7 3.12979 0.00003 -0.00151 0.00204 0.00053 3.13032 D8 -0.99725 0.00004 -0.00182 0.00197 0.00015 -0.99710 D9 0.96913 0.00006 -0.00187 0.00203 0.00016 0.96929 D10 -0.01089 0.00004 -0.00169 0.00175 0.00006 -0.01083 D11 2.14525 0.00006 -0.00199 0.00167 -0.00032 2.14494 D12 -2.17155 0.00008 -0.00204 0.00173 -0.00031 -2.17186 D13 -3.06782 0.00004 0.00278 0.01366 0.01645 -3.05137 D14 1.05292 0.00005 0.00293 0.01442 0.01736 1.07028 D15 -0.89875 0.00005 0.00292 0.01422 0.01714 -0.88161 D16 0.08082 0.00005 0.00304 0.01489 0.01793 0.09875 D17 -2.08163 0.00006 0.00319 0.01565 0.01884 -2.06279 D18 2.24989 0.00006 0.00318 0.01545 0.01862 2.26851 D19 -0.00053 -0.00000 -0.00001 -0.00012 -0.00013 -0.00066 D20 3.13418 -0.00001 -0.00026 -0.00132 -0.00158 3.13260 D21 -3.13388 0.00003 -0.00034 0.00129 0.00095 -3.13293 D22 -1.00457 0.00002 -0.00044 0.00080 0.00036 -1.00422 D23 1.01514 0.00004 -0.00050 0.00084 0.00034 1.01549 D24 1.02486 0.00000 0.00003 0.00135 0.00137 1.02623 D25 -3.12903 -0.00001 -0.00007 0.00086 0.00079 -3.12824 D26 -1.10931 0.00001 -0.00013 0.00090 0.00077 -1.10854 D27 -1.00329 -0.00002 0.00012 0.00139 0.00151 -1.00178 D28 1.12601 -0.00004 0.00003 0.00090 0.00093 1.12694 D29 -3.13745 -0.00001 -0.00003 0.00094 0.00091 -3.13654 Item Value Threshold Converged? Maximum Force 0.000461 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.033352 0.010000 NO RMS Displacement 0.007289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552952 0.000000 3 C 5.206306 3.907918 0.000000 4 O 1.204197 2.438294 6.295550 0.000000 5 O 6.315724 4.930379 1.209662 7.358243 0.000000 6 O 2.371978 1.209874 4.311568 2.788461 5.136142 7 C 2.628760 1.513279 2.581903 3.750890 3.721082 8 C 3.963278 2.523100 1.515372 4.958779 2.414356 9 O 1.352521 2.408888 5.231129 2.261860 6.420551 10 O 5.231807 4.234409 1.358124 6.409843 2.250819 11 H 2.848691 2.131018 2.863642 3.999954 3.999850 12 H 2.840983 2.133797 2.854547 3.986078 4.031668 13 H 4.238104 2.763300 2.113490 5.105467 2.725957 14 H 4.252868 2.772645 2.113404 5.128247 2.665853 15 H 1.882697 3.246267 6.198663 2.314037 7.391682 16 H 6.200491 5.203671 1.875670 7.382311 2.272649 6 7 8 9 10 6 O 0.000000 7 C 2.410818 0.000000 8 C 2.799350 1.528320 0.000000 9 O 3.503129 2.768227 4.287901 0.000000 10 O 4.949526 2.729180 2.401553 4.906137 0.000000 11 H 3.109019 1.097998 2.184923 2.654865 2.720476 12 H 3.118976 1.097126 2.185367 2.653998 2.622699 13 H 2.738483 2.170985 1.096407 4.740309 3.084984 14 H 2.744015 2.174045 1.095130 4.745622 3.155978 15 H 4.233179 3.743148 5.259596 0.976217 5.815668 16 H 5.878716 3.701611 3.220724 5.820428 0.975746 11 12 13 14 15 11 H 0.000000 12 H 1.732817 0.000000 13 H 3.091672 2.562217 0.000000 14 H 2.558647 3.093424 1.736013 0.000000 15 H 3.583261 3.577925 5.680070 5.688695 0.000000 16 H 3.636141 3.561107 3.820929 3.876628 6.705582 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507511 0.222055 0.004242 2 6 0 1.171379 -0.569373 -0.003049 3 6 0 -2.694229 0.004086 0.003132 4 8 0 3.594073 -0.295679 -0.033495 5 8 0 -3.758377 -0.566591 0.075228 6 8 0 1.231926 -1.777481 -0.027586 7 6 0 -0.121195 0.217213 0.020372 8 6 0 -1.348693 -0.692910 -0.005887 9 8 0 2.300606 1.557538 0.058928 10 8 0 -2.599137 1.355721 -0.089286 11 1 0 -0.116756 0.862720 0.908572 12 1 0 -0.119508 0.918516 -0.823345 13 1 0 -1.329453 -1.338992 -0.891502 14 1 0 -1.340039 -1.383627 0.843904 15 1 0 3.181047 1.979220 0.061411 16 1 0 -3.516654 1.687675 -0.082216 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3354205 0.5742009 0.4930745 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.4222994958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270032843 A.U. after 10 cycles Convg = 0.5743D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000957261 RMS 0.000153048 Step number 18 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 4.83D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00004 0.00078 0.00217 0.00387 0.02054 Eigenvalues --- 0.03556 0.03908 0.03969 0.03975 0.04026 Eigenvalues --- 0.04943 0.05263 0.05332 0.09730 0.10301 Eigenvalues --- 0.12977 0.13607 0.16145 0.17711 0.21310 Eigenvalues --- 0.22106 0.22429 0.24946 0.25079 0.25174 Eigenvalues --- 0.25986 0.27001 0.30694 0.34091 0.34324 Eigenvalues --- 0.34385 0.34436 0.35180 0.37554 0.40128 Eigenvalues --- 0.74483 0.76706 0.80840 0.93847 0.94104 Eigenvalues --- 1.02175 1.942691000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 1.74035 -1.66818 0.92783 Cosine: 0.979 > 0.500 Length: 1.172 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02021207 RMS(Int)= 0.00029886 Iteration 2 RMS(Cart)= 0.00042572 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93465 -0.00020 0.00023 0.00303 0.00326 2.93792 R2 2.27560 0.00009 0.00006 0.00026 0.00032 2.27593 R3 2.55589 0.00096 0.00023 -0.00338 -0.00315 2.55274 R4 2.28633 0.00003 -0.00004 -0.00023 -0.00028 2.28606 R5 2.85968 0.00030 0.00041 -0.00056 -0.00015 2.85953 R6 2.28593 0.00005 -0.00000 -0.00005 -0.00005 2.28588 R7 2.86364 0.00023 0.00031 -0.00059 -0.00028 2.86336 R8 2.56648 0.00008 0.00017 0.00052 0.00069 2.56717 R9 2.88811 -0.00004 -0.00009 0.00021 0.00013 2.88823 R10 2.07492 -0.00008 -0.00026 0.00030 0.00004 2.07495 R11 2.07327 0.00003 0.00018 -0.00017 0.00001 2.07328 R12 2.07191 -0.00001 -0.00009 0.00056 0.00046 2.07237 R13 2.06950 -0.00002 0.00005 -0.00052 -0.00047 2.06903 R14 1.84478 0.00041 0.00028 -0.00024 0.00003 1.84481 R15 1.84389 0.00043 0.00029 -0.00034 -0.00005 1.84384 A1 2.16166 0.00000 -0.00009 -0.00119 -0.00128 2.16038 A2 1.95172 0.00003 0.00007 0.00037 0.00044 1.95216 A3 2.16981 -0.00004 0.00002 0.00082 0.00084 2.17065 A4 2.05547 0.00005 0.00005 -0.00026 -0.00020 2.05527 A5 2.06001 0.00002 0.00001 -0.00013 -0.00012 2.05989 A6 2.16771 -0.00007 -0.00006 0.00038 0.00032 2.16803 A7 2.17060 -0.00005 -0.00005 0.00060 0.00055 2.17115 A8 2.13550 0.00009 0.00005 -0.00037 -0.00032 2.13517 A9 1.97706 -0.00004 -0.00001 -0.00026 -0.00027 1.97679 A10 1.95652 -0.00004 -0.00019 0.00021 0.00002 1.95654 A11 1.89088 0.00004 0.00096 -0.00008 0.00088 1.89176 A12 1.89552 -0.00003 -0.00105 0.00029 -0.00076 1.89476 A13 1.94684 0.00001 0.00049 -0.00008 0.00040 1.94724 A14 1.94839 0.00001 -0.00045 -0.00025 -0.00070 1.94769 A15 1.81964 0.00001 0.00027 -0.00009 0.00018 1.81982 A16 2.02545 -0.00004 -0.00013 -0.00023 -0.00036 2.02509 A17 1.86651 0.00001 0.00006 0.00009 0.00015 1.86666 A18 1.86763 -0.00001 -0.00020 0.00041 0.00020 1.86784 A19 1.92911 0.00001 0.00007 -0.00166 -0.00159 1.92752 A20 1.93469 0.00004 0.00008 0.00120 0.00129 1.93598 A21 1.82863 0.00000 0.00014 0.00026 0.00040 1.82903 A22 1.86361 -0.00006 -0.00022 0.00128 0.00106 1.86467 A23 1.84652 -0.00001 -0.00004 -0.00004 -0.00008 1.84645 D1 0.02045 0.00000 -0.01066 -0.01016 -0.02083 -0.00038 D2 -3.12073 0.00002 -0.01021 -0.01019 -0.02040 -3.14113 D3 -3.12036 -0.00002 -0.01090 -0.00985 -0.02075 -3.14110 D4 0.02165 -0.00000 -0.01045 -0.00987 -0.02032 0.00133 D5 3.13999 0.00002 0.00060 -0.00019 0.00041 3.14040 D6 -0.00081 -0.00000 0.00036 0.00013 0.00049 -0.00032 D7 3.13032 0.00003 0.00766 0.00426 0.01191 -3.14095 D8 -0.99710 0.00005 0.00883 0.00423 0.01306 -0.98404 D9 0.96929 0.00007 0.00910 0.00423 0.01333 0.98262 D10 -0.01083 0.00005 0.00814 0.00424 0.01237 0.00154 D11 2.14494 0.00006 0.00931 0.00421 0.01352 2.15846 D12 -2.17186 0.00009 0.00958 0.00421 0.01379 -2.15806 D13 -3.05137 0.00005 -0.00119 0.04170 0.04052 -3.01085 D14 1.07028 0.00006 -0.00123 0.04397 0.04273 1.11301 D15 -0.88161 0.00006 -0.00133 0.04345 0.04212 -0.83948 D16 0.09875 0.00006 -0.00131 0.04568 0.04437 0.14312 D17 -2.06279 0.00008 -0.00136 0.04794 0.04658 -2.01620 D18 2.26851 0.00007 -0.00145 0.04743 0.04597 2.31449 D19 -0.00066 -0.00000 -0.00005 -0.00041 -0.00046 -0.00112 D20 3.13260 -0.00001 0.00008 -0.00429 -0.00421 3.12839 D21 -3.13293 0.00004 0.00235 0.00407 0.00641 -3.12652 D22 -1.00422 0.00002 0.00239 0.00267 0.00506 -0.99916 D23 1.01549 0.00005 0.00265 0.00271 0.00536 1.02084 D24 1.02623 0.00000 0.00089 0.00408 0.00497 1.03120 D25 -3.12824 -0.00001 0.00093 0.00269 0.00362 -3.12462 D26 -1.10854 0.00002 0.00119 0.00273 0.00391 -1.10462 D27 -1.00178 -0.00003 0.00052 0.00442 0.00494 -0.99684 D28 1.12694 -0.00004 0.00056 0.00302 0.00358 1.13052 D29 -3.13654 -0.00001 0.00082 0.00306 0.00388 -3.13266 Item Value Threshold Converged? Maximum Force 0.000957 0.002500 YES RMS Force 0.000153 0.001667 YES Maximum Displacement 0.096991 0.010000 NO RMS Displacement 0.020217 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554678 0.000000 3 C 5.207366 3.907550 0.000000 4 O 1.204368 2.439198 6.296328 0.000000 5 O 6.315445 4.929651 1.209634 7.357818 0.000000 6 O 2.373257 1.209728 4.311532 2.788609 5.137380 7 C 2.630086 1.513199 2.581547 3.751869 3.719317 8 C 3.964919 2.523105 1.515225 4.959848 2.414545 9 O 1.350853 2.409382 5.232288 2.261011 6.419262 10 O 5.235067 4.234981 1.358489 6.412764 2.250921 11 H 2.844987 2.131611 2.865665 3.993083 3.990524 12 H 2.846797 2.133172 2.851494 3.995019 4.035341 13 H 4.240116 2.759799 2.113652 5.109260 2.741016 14 H 4.254094 2.776059 2.113249 5.126338 2.653712 15 H 1.881971 3.247457 6.199777 2.314290 7.390113 16 H 6.203231 5.204009 1.875914 7.384876 2.272596 6 7 8 9 10 6 O 0.000000 7 C 2.410822 0.000000 8 C 2.799587 1.528387 0.000000 9 O 3.503058 2.769601 4.289286 0.000000 10 O 4.948195 2.731737 2.401513 4.911665 0.000000 11 H 3.113371 1.098017 2.185285 2.655091 2.746130 12 H 3.114616 1.097131 2.184930 2.657119 2.604461 13 H 2.729891 2.170077 1.096652 4.740370 3.067584 14 H 2.753193 2.174844 1.094884 4.747692 3.170213 15 H 4.233850 3.744625 5.261126 0.976233 5.821268 16 H 5.877578 3.703332 3.220618 5.825166 0.975719 11 12 13 14 15 11 H 0.000000 12 H 1.732955 0.000000 13 H 3.091319 2.561816 0.000000 14 H 2.558581 3.093559 1.736279 0.000000 15 H 3.581029 3.583397 5.681852 5.689551 0.000000 16 H 3.655798 3.546765 3.807326 3.887770 6.710405 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508389 0.223222 0.011691 2 6 0 1.170903 -0.568927 -0.013895 3 6 0 -2.694357 0.003932 0.009400 4 8 0 3.594777 -0.295941 -0.015439 5 8 0 -3.756932 -0.563490 0.119763 6 8 0 1.231900 -1.776062 -0.064373 7 6 0 -0.121657 0.216929 0.024693 8 6 0 -1.349124 -0.693230 -0.005358 9 8 0 2.301783 1.556958 0.068838 10 8 0 -2.601557 1.352018 -0.130406 11 1 0 -0.113238 0.853874 0.919048 12 1 0 -0.124299 0.926172 -0.812363 13 1 0 -1.330086 -1.332579 -0.896153 14 1 0 -1.340003 -1.390007 0.839147 15 1 0 3.181913 1.979111 0.082633 16 1 0 -3.518981 1.684013 -0.118566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3347767 0.5737814 0.4930993 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3780879434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270050372 A.U. after 12 cycles Convg = 0.3262D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002048485 RMS 0.000290235 Step number 19 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.20D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00000 0.00086 0.00188 0.00286 0.02076 Eigenvalues --- 0.03570 0.03914 0.03970 0.03974 0.04003 Eigenvalues --- 0.04985 0.05253 0.05318 0.09718 0.10256 Eigenvalues --- 0.12969 0.13616 0.16182 0.17646 0.21341 Eigenvalues --- 0.22086 0.22398 0.24902 0.25161 0.25296 Eigenvalues --- 0.26191 0.26924 0.31402 0.34110 0.34206 Eigenvalues --- 0.34398 0.34428 0.34910 0.37461 0.40217 Eigenvalues --- 0.71209 0.76705 0.81238 0.93855 0.94081 Eigenvalues --- 1.02027 8.165881000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.59827 -1.59827 Cosine: 0.953 > 0.500 Length: 2.161 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05504775 RMS(Int)= 0.00227594 Iteration 2 RMS(Cart)= 0.00316643 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93792 -0.00084 0.00521 0.00370 0.00891 2.94682 R2 2.27593 -0.00007 0.00052 0.00036 0.00088 2.27680 R3 2.55274 0.00205 -0.00504 -0.00352 -0.00856 2.54419 R4 2.28606 0.00008 -0.00044 -0.00030 -0.00074 2.28532 R5 2.85953 0.00031 -0.00024 -0.00017 -0.00041 2.85912 R6 2.28588 0.00006 -0.00008 -0.00007 -0.00015 2.28572 R7 2.86336 0.00023 -0.00044 -0.00032 -0.00076 2.86259 R8 2.56717 -0.00015 0.00110 0.00080 0.00190 2.56907 R9 2.88823 -0.00004 0.00020 0.00012 0.00032 2.88855 R10 2.07495 -0.00007 0.00006 0.00006 0.00012 2.07507 R11 2.07328 0.00003 0.00001 0.00001 0.00003 2.07330 R12 2.07237 -0.00002 0.00074 0.00058 0.00132 2.07369 R13 2.06903 -0.00002 -0.00074 -0.00057 -0.00132 2.06771 R14 1.84481 0.00042 0.00005 0.00006 0.00011 1.84492 R15 1.84384 0.00045 -0.00008 -0.00004 -0.00012 1.84372 A1 2.16038 0.00012 -0.00205 -0.00142 -0.00346 2.15691 A2 1.95216 -0.00003 0.00070 0.00044 0.00115 1.95331 A3 2.17065 -0.00009 0.00134 0.00097 0.00231 2.17296 A4 2.05527 0.00010 -0.00033 -0.00019 -0.00052 2.05475 A5 2.05989 -0.00003 -0.00019 -0.00019 -0.00038 2.05951 A6 2.16803 -0.00007 0.00051 0.00038 0.00089 2.16892 A7 2.17115 -0.00005 0.00089 0.00068 0.00154 2.17270 A8 2.13517 0.00015 -0.00052 -0.00035 -0.00089 2.13428 A9 1.97679 -0.00010 -0.00043 -0.00037 -0.00082 1.97597 A10 1.95654 -0.00003 0.00003 0.00004 0.00007 1.95661 A11 1.89176 0.00003 0.00140 0.00079 0.00219 1.89395 A12 1.89476 -0.00004 -0.00121 -0.00069 -0.00191 1.89285 A13 1.94724 0.00001 0.00065 0.00043 0.00107 1.94831 A14 1.94769 0.00001 -0.00112 -0.00074 -0.00186 1.94582 A15 1.81982 0.00002 0.00028 0.00019 0.00048 1.82030 A16 2.02509 -0.00009 -0.00057 -0.00045 -0.00103 2.02406 A17 1.86666 0.00002 0.00024 0.00013 0.00036 1.86702 A18 1.86784 -0.00000 0.00032 0.00029 0.00061 1.86844 A19 1.92752 0.00001 -0.00254 -0.00185 -0.00439 1.92313 A20 1.93598 0.00005 0.00206 0.00151 0.00357 1.93954 A21 1.82903 0.00001 0.00064 0.00048 0.00113 1.83015 A22 1.86467 -0.00012 0.00169 0.00122 0.00291 1.86758 A23 1.84645 -0.00002 -0.00012 -0.00005 -0.00018 1.84627 D1 -0.00038 0.00003 -0.03329 -0.01094 -0.04422 -0.04460 D2 -3.14113 0.00004 -0.03260 -0.01000 -0.04260 3.09946 D3 -3.14110 -0.00001 -0.03316 -0.01074 -0.04390 3.09818 D4 0.00133 0.00000 -0.03247 -0.00980 -0.04228 -0.04094 D5 3.14040 0.00003 0.00066 0.00010 0.00075 3.14115 D6 -0.00032 -0.00001 0.00079 0.00029 0.00108 0.00076 D7 -3.14095 0.00002 0.01904 0.01022 0.02926 -3.11169 D8 -0.98404 0.00004 0.02087 0.01135 0.03223 -0.95181 D9 0.98262 0.00005 0.02131 0.01163 0.03293 1.01556 D10 0.00154 0.00004 0.01978 0.01123 0.03100 0.03255 D11 2.15846 0.00005 0.02161 0.01236 0.03397 2.19243 D12 -2.15806 0.00007 0.02204 0.01263 0.03467 -2.12339 D13 -3.01085 0.00008 0.06476 0.04719 0.11195 -2.89891 D14 1.11301 0.00010 0.06830 0.04983 0.11813 1.23114 D15 -0.83948 0.00008 0.06732 0.04909 0.11641 -0.72307 D16 0.14312 0.00008 0.07091 0.05162 0.12253 0.26565 D17 -2.01620 0.00011 0.07445 0.05425 0.12871 -1.88749 D18 2.31449 0.00009 0.07348 0.05351 0.12699 2.44148 D19 -0.00112 -0.00001 -0.00073 -0.00061 -0.00135 -0.00247 D20 3.12839 -0.00001 -0.00673 -0.00492 -0.01165 3.11674 D21 -3.12652 0.00003 0.01025 0.00607 0.01632 -3.11020 D22 -0.99916 0.00001 0.00809 0.00442 0.01251 -0.98665 D23 1.02084 0.00006 0.00856 0.00479 0.01335 1.03420 D24 1.03120 0.00001 0.00795 0.00471 0.01265 1.04385 D25 -3.12462 -0.00001 0.00578 0.00305 0.00883 -3.11579 D26 -1.10462 0.00004 0.00626 0.00343 0.00968 -1.09494 D27 -0.99684 -0.00003 0.00789 0.00466 0.01255 -0.98429 D28 1.13052 -0.00005 0.00573 0.00301 0.00874 1.13926 D29 -3.13266 -0.00000 0.00620 0.00339 0.00959 -3.12308 Item Value Threshold Converged? Maximum Force 0.002048 0.002500 YES RMS Force 0.000290 0.001667 YES Maximum Displacement 0.262471 0.010000 NO RMS Displacement 0.055090 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559392 0.000000 3 C 5.210083 3.906437 0.000000 4 O 1.204832 2.441674 6.297424 0.000000 5 O 6.310589 4.926043 1.209553 7.351679 0.000000 6 O 2.376781 1.209337 4.311365 2.789686 5.142400 7 C 2.633665 1.512982 2.580520 3.753982 3.711287 8 C 3.969071 2.523127 1.514820 4.961615 2.415073 9 O 1.346325 2.410716 5.236438 2.258719 6.411378 10 O 5.250783 4.239034 1.359494 6.426357 2.251199 11 H 2.836218 2.133088 2.870732 3.977722 3.960175 12 H 2.861554 2.131587 2.843524 4.015311 4.041178 13 H 4.244643 2.750783 2.114076 5.115792 2.783653 14 H 4.257495 2.784859 2.112846 5.122286 2.622525 15 H 1.880029 3.250711 6.203544 2.315045 7.380523 16 H 6.216601 5.207004 1.876619 7.396731 2.272488 6 7 8 9 10 6 O 0.000000 7 C 2.410851 0.000000 8 C 2.800623 1.528557 0.000000 9 O 3.502285 2.774109 4.293727 0.000000 10 O 4.941818 2.744949 2.401339 4.938152 0.000000 11 H 3.124113 1.098079 2.186249 2.653745 2.823383 12 H 3.103482 1.097145 2.183762 2.669529 2.565138 13 H 2.708823 2.167563 1.097349 4.742687 3.016813 14 H 2.776932 2.177027 1.094186 4.752119 3.206069 15 H 4.235263 3.749168 5.265645 0.976290 5.848707 16 H 5.872101 3.712741 3.220273 5.848171 0.975655 11 12 13 14 15 11 H 0.000000 12 H 1.733337 0.000000 13 H 3.090310 2.560362 0.000000 14 H 2.558790 3.093919 1.737031 0.000000 15 H 3.574355 3.600389 5.687756 5.691115 0.000000 16 H 3.715253 3.515823 3.767699 3.915747 6.734550 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510971 0.226485 0.030156 2 6 0 1.169829 -0.566004 -0.040587 3 6 0 -2.694329 0.003343 0.025518 4 8 0 3.595908 -0.297387 0.020709 5 8 0 -3.748127 -0.549877 0.241097 6 8 0 1.232057 -1.768209 -0.156034 7 6 0 -0.122669 0.216733 0.036117 8 6 0 -1.349784 -0.693822 -0.003462 9 8 0 2.306285 1.555119 0.103814 10 8 0 -2.614454 1.333053 -0.245989 11 1 0 -0.104315 0.831956 0.945480 12 1 0 -0.136446 0.945583 -0.783831 13 1 0 -1.330852 -1.315741 -0.907361 14 1 0 -1.339531 -1.405829 0.827311 15 1 0 3.185470 1.977594 0.144951 16 1 0 -3.531792 1.664427 -0.221781 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3293480 0.5720503 0.4935393 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.2126985831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -570.270089512 A.U. after 13 cycles Convg = 0.4556D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005073192 RMS 0.000723521 Step number 20 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.87D-01 RLast= 3.21D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00056 0.00153 0.00248 0.02067 Eigenvalues --- 0.03576 0.03911 0.03971 0.03972 0.03998 Eigenvalues --- 0.04978 0.05240 0.05434 0.09644 0.10274 Eigenvalues --- 0.12963 0.13610 0.15649 0.17567 0.21194 Eigenvalues --- 0.22153 0.22403 0.24410 0.24898 0.25190 Eigenvalues --- 0.26379 0.26932 0.30669 0.32992 0.34136 Eigenvalues --- 0.34403 0.34420 0.34565 0.37728 0.40519 Eigenvalues --- 0.69048 0.76707 0.80500 0.93481 0.94007 Eigenvalues --- 1.02064 2.958241000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: 0.414 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09221184 RMS(Int)= 0.02144361 Iteration 2 RMS(Cart)= 0.02955694 RMS(Int)= 0.00068569 Iteration 3 RMS(Cart)= 0.00091399 RMS(Int)= 0.00001983 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001983 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94682 -0.00258 0.00000 0.01619 0.01619 2.96301 R2 2.27680 -0.00050 0.00000 0.00130 0.00130 2.27810 R3 2.54419 0.00507 0.00000 -0.01528 -0.01528 2.52891 R4 2.28532 0.00018 0.00000 -0.00141 -0.00141 2.28391 R5 2.85912 0.00034 0.00000 -0.00060 -0.00060 2.85852 R6 2.28572 0.00010 0.00000 -0.00120 -0.00120 2.28452 R7 2.86259 0.00011 0.00000 -0.00046 -0.00046 2.86213 R8 2.56907 -0.00075 0.00000 0.00400 0.00400 2.57307 R9 2.88855 -0.00003 0.00000 0.00057 0.00057 2.88913 R10 2.07507 -0.00007 0.00000 0.00168 0.00168 2.07675 R11 2.07330 0.00006 0.00000 -0.00092 -0.00092 2.07238 R12 2.07369 -0.00009 0.00000 0.00352 0.00352 2.07721 R13 2.06771 0.00000 0.00000 -0.00316 -0.00316 2.06455 R14 1.84492 0.00044 0.00000 0.00067 0.00067 1.84559 R15 1.84372 0.00046 0.00000 0.00069 0.00069 1.84442 A1 2.15691 0.00044 0.00000 -0.00582 -0.00582 2.15109 A2 1.95331 -0.00023 0.00000 -0.00104 -0.00104 1.95227 A3 2.17296 -0.00021 0.00000 0.00686 0.00686 2.17982 A4 2.05475 0.00026 0.00000 -0.00089 -0.00089 2.05386 A5 2.05951 -0.00017 0.00000 -0.00157 -0.00157 2.05794 A6 2.16892 -0.00008 0.00000 0.00246 0.00246 2.17138 A7 2.17270 0.00011 0.00000 0.00452 0.00444 2.17714 A8 2.13428 0.00035 0.00000 -0.00386 -0.00394 2.13035 A9 1.97597 -0.00046 0.00000 -0.00112 -0.00120 1.97477 A10 1.95661 0.00004 0.00000 0.00118 0.00118 1.95778 A11 1.89395 -0.00003 0.00000 -0.00216 -0.00216 1.89180 A12 1.89285 -0.00007 0.00000 0.00116 0.00116 1.89402 A13 1.94831 0.00001 0.00000 0.00047 0.00047 1.94879 A14 1.94582 -0.00001 0.00000 -0.00039 -0.00039 1.94543 A15 1.82030 0.00006 0.00000 -0.00041 -0.00041 1.81989 A16 2.02406 -0.00038 0.00000 -0.00026 -0.00028 2.02378 A17 1.86702 0.00013 0.00000 -0.00029 -0.00032 1.86670 A18 1.86844 0.00011 0.00000 0.00193 0.00191 1.87035 A19 1.92313 0.00005 0.00000 -0.00946 -0.00946 1.91366 A20 1.93954 0.00008 0.00000 0.00726 0.00726 1.94681 A21 1.83015 0.00006 0.00000 0.00094 0.00097 1.83112 A22 1.86758 -0.00027 0.00000 0.00301 0.00301 1.87059 A23 1.84627 -0.00005 0.00000 0.00228 0.00228 1.84856 D1 -0.04460 0.00010 0.00000 0.05802 0.05802 0.01342 D2 3.09946 0.00009 0.00000 0.05897 0.05897 -3.12475 D3 3.09818 0.00001 0.00000 0.05916 0.05916 -3.12584 D4 -0.04094 0.00001 0.00000 0.06012 0.06011 0.01917 D5 3.14115 0.00006 0.00000 -0.00345 -0.00346 3.13769 D6 0.00076 -0.00003 0.00000 -0.00229 -0.00228 -0.00152 D7 -3.11169 -0.00001 0.00000 0.00372 0.00372 -3.10797 D8 -0.95181 0.00001 0.00000 0.00358 0.00358 -0.94823 D9 1.01556 0.00003 0.00000 0.00261 0.00261 1.01816 D10 0.03255 -0.00001 0.00000 0.00475 0.00475 0.03730 D11 2.19243 0.00000 0.00000 0.00461 0.00461 2.19704 D12 -2.12339 0.00002 0.00000 0.00363 0.00363 -2.11976 D13 -2.89891 0.00017 0.00000 0.24638 0.24636 -2.65254 D14 1.23114 0.00027 0.00000 0.25915 0.25914 1.49028 D15 -0.72307 0.00009 0.00000 0.25733 0.25732 -0.46576 D16 0.26565 0.00011 0.00000 0.26911 0.26913 0.53477 D17 -1.88749 0.00021 0.00000 0.28189 0.28190 -1.60559 D18 2.44148 0.00003 0.00000 0.28007 0.28008 2.72156 D19 -0.00247 -0.00003 0.00000 -0.00311 -0.00316 -0.00563 D20 3.11674 0.00003 0.00000 -0.02516 -0.02511 3.09163 D21 -3.11020 0.00003 0.00000 0.01528 0.01527 -3.09492 D22 -0.98665 -0.00004 0.00000 0.00713 0.00715 -0.97950 D23 1.03420 0.00011 0.00000 0.00687 0.00686 1.04106 D24 1.04385 0.00003 0.00000 0.01688 0.01688 1.06073 D25 -3.11579 -0.00004 0.00000 0.00874 0.00875 -3.10703 D26 -1.09494 0.00012 0.00000 0.00848 0.00847 -1.08647 D27 -0.98429 -0.00004 0.00000 0.01734 0.01734 -0.96695 D28 1.13926 -0.00011 0.00000 0.00920 0.00921 1.14847 D29 -3.12308 0.00005 0.00000 0.00894 0.00893 -3.11415 Item Value Threshold Converged? Maximum Force 0.005073 0.002500 NO RMS Force 0.000724 0.001667 YES Maximum Displacement 0.502633 0.010000 NO RMS Displacement 0.118082 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567957 0.000000 3 C 5.216085 3.906389 0.000000 4 O 1.205517 2.446312 6.301883 0.000000 5 O 6.284245 4.909803 1.208916 7.333118 0.000000 6 O 2.383196 1.208591 4.314081 2.791013 5.153688 7 C 2.639536 1.512666 2.580342 3.758191 3.679603 8 C 3.977221 2.524116 1.514574 4.967820 2.417076 9 O 1.338242 2.410755 5.238399 2.256095 6.356974 10 O 5.314565 4.270129 1.361610 6.471864 2.250099 11 H 2.836860 2.131878 2.878455 3.991145 3.870915 12 H 2.867450 2.131807 2.835761 4.007826 4.038409 13 H 4.244168 2.741271 2.114979 5.101909 2.880117 14 H 4.273904 2.794806 2.112845 5.147797 2.569747 15 H 1.875282 3.254223 6.205155 2.316970 7.323321 16 H 6.272078 5.233447 1.880268 7.437658 2.272566 6 7 8 9 10 6 O 0.000000 7 C 2.411465 0.000000 8 C 2.804448 1.528861 0.000000 9 O 3.500092 2.775985 4.295204 0.000000 10 O 4.936678 2.808558 2.401907 5.046119 0.000000 11 H 3.124808 1.098970 2.187533 2.627676 3.017791 12 H 3.103139 1.096656 2.183380 2.699278 2.550631 13 H 2.699807 2.162322 1.099211 4.750638 2.895350 14 H 2.792961 2.181219 1.092514 4.744298 3.266662 15 H 4.236870 3.751797 5.268224 0.976644 5.956776 16 H 5.869200 3.761472 3.221850 5.941311 0.976023 11 12 13 14 15 11 H 0.000000 12 H 1.733381 0.000000 13 H 3.088166 2.556530 0.000000 14 H 2.562126 3.095625 1.737830 0.000000 15 H 3.554593 3.623251 5.694782 5.687725 0.000000 16 H 3.867178 3.506284 3.675156 3.963895 6.829602 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517796 0.237996 0.044266 2 6 0 1.171363 -0.559076 -0.057135 3 6 0 -2.693015 0.003492 0.042750 4 8 0 3.601717 -0.280119 -0.055464 5 8 0 -3.709381 -0.490806 0.471876 6 8 0 1.237660 -1.753331 -0.230493 7 6 0 -0.121582 0.216712 0.063710 8 6 0 -1.348718 -0.692477 -0.006510 9 8 0 2.309544 1.543051 0.254868 10 8 0 -2.670577 1.250272 -0.504075 11 1 0 -0.095232 0.790809 1.000435 12 1 0 -0.143476 0.981743 -0.721722 13 1 0 -1.323683 -1.275742 -0.937875 14 1 0 -1.342064 -1.437772 0.792287 15 1 0 3.186279 1.969820 0.309965 16 1 0 -3.588584 1.578717 -0.459275 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3064533 0.5660188 0.4956586 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 508.6660848115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270134526 A.U. after 15 cycles Convg = 0.5379D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010873059 RMS 0.001652338 Step number 21 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.27D-01 RLast= 6.64D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00031 0.00143 0.00223 0.02024 Eigenvalues --- 0.03619 0.03880 0.03955 0.03971 0.04004 Eigenvalues --- 0.04887 0.05197 0.05687 0.08904 0.10285 Eigenvalues --- 0.12398 0.13011 0.13671 0.17435 0.19336 Eigenvalues --- 0.21999 0.22463 0.22930 0.25104 0.25348 Eigenvalues --- 0.26499 0.27599 0.29577 0.32400 0.34205 Eigenvalues --- 0.34409 0.34461 0.34642 0.37863 0.40602 Eigenvalues --- 0.60592 0.76727 0.80064 0.92844 0.93991 Eigenvalues --- 1.01989 1.799871000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: 0.751 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09904497 RMS(Int)= 0.01807428 Iteration 2 RMS(Cart)= 0.02861448 RMS(Int)= 0.00072479 Iteration 3 RMS(Cart)= 0.00086631 RMS(Int)= 0.00003231 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96301 -0.00539 0.00000 -0.01425 -0.01425 2.94876 R2 2.27810 -0.00135 0.00000 -0.00141 -0.00141 2.27669 R3 2.52891 0.01087 0.00000 0.02794 0.02794 2.55685 R4 2.28391 0.00029 0.00000 -0.00020 -0.00020 2.28370 R5 2.85852 0.00033 0.00000 0.02018 0.02018 2.87870 R6 2.28452 0.00120 0.00000 -0.00546 -0.00546 2.27906 R7 2.86213 -0.00110 0.00000 0.01911 0.01911 2.88124 R8 2.57307 -0.00207 0.00000 0.00441 0.00441 2.57748 R9 2.88913 -0.00011 0.00000 -0.00404 -0.00404 2.88509 R10 2.07675 -0.00037 0.00000 -0.00301 -0.00301 2.07374 R11 2.07238 0.00047 0.00000 0.00384 0.00384 2.07622 R12 2.07721 -0.00058 0.00000 -0.00053 -0.00053 2.07668 R13 2.06455 0.00024 0.00000 0.00058 0.00058 2.06513 R14 1.84559 0.00037 0.00000 0.01624 0.01624 1.86183 R15 1.84442 -0.00013 0.00000 0.01942 0.01942 1.86384 A1 2.15109 0.00096 0.00000 0.00793 0.00791 2.15900 A2 1.95227 0.00038 0.00000 -0.01998 -0.02001 1.93227 A3 2.17982 -0.00133 0.00000 0.01208 0.01205 2.19187 A4 2.05386 0.00062 0.00000 0.00820 0.00820 2.06206 A5 2.05794 -0.00012 0.00000 -0.00927 -0.00927 2.04867 A6 2.17138 -0.00050 0.00000 0.00106 0.00106 2.17244 A7 2.17714 0.00086 0.00000 0.01054 0.01051 2.18765 A8 2.13035 0.00186 0.00000 -0.00556 -0.00559 2.12476 A9 1.97477 -0.00269 0.00000 -0.00439 -0.00442 1.97035 A10 1.95778 -0.00000 0.00000 0.00013 0.00002 1.95780 A11 1.89180 0.00002 0.00000 0.00499 0.00492 1.89672 A12 1.89402 -0.00003 0.00000 -0.02300 -0.02305 1.87097 A13 1.94879 -0.00003 0.00000 0.01504 0.01498 1.96377 A14 1.94543 -0.00019 0.00000 -0.00218 -0.00231 1.94312 A15 1.81989 0.00026 0.00000 0.00452 0.00453 1.82441 A16 2.02378 -0.00231 0.00000 -0.00067 -0.00067 2.02311 A17 1.86670 0.00072 0.00000 -0.00082 -0.00082 1.86587 A18 1.87035 0.00089 0.00000 -0.00624 -0.00623 1.86412 A19 1.91366 0.00042 0.00000 0.00025 0.00024 1.91391 A20 1.94681 0.00022 0.00000 0.00320 0.00319 1.95000 A21 1.83112 0.00033 0.00000 0.00465 0.00464 1.83576 A22 1.87059 -0.00001 0.00000 -0.02513 -0.02513 1.84546 A23 1.84856 -0.00067 0.00000 0.01391 0.01391 1.86247 D1 0.01342 0.00002 0.00000 0.27125 0.27124 0.28466 D2 -3.12475 0.00011 0.00000 0.27197 0.27197 -2.85278 D3 -3.12584 -0.00010 0.00000 0.25923 0.25924 -2.86661 D4 0.01917 -0.00001 0.00000 0.25996 0.25996 0.27914 D5 3.13769 0.00013 0.00000 0.00495 0.00497 -3.14053 D6 -0.00152 0.00000 0.00000 -0.00729 -0.00730 -0.00883 D7 -3.10797 -0.00010 0.00000 0.05744 0.05749 -3.05048 D8 -0.94823 -0.00013 0.00000 0.08022 0.08023 -0.86800 D9 1.01816 0.00016 0.00000 0.07650 0.07644 1.09460 D10 0.03730 -0.00002 0.00000 0.05821 0.05826 0.09556 D11 2.19704 -0.00004 0.00000 0.08098 0.08099 2.27803 D12 -2.11976 0.00025 0.00000 0.07726 0.07720 -2.04255 D13 -2.65254 0.00050 0.00000 -0.01230 -0.01229 -2.66483 D14 1.49028 0.00096 0.00000 -0.01154 -0.01152 1.47876 D15 -0.46576 -0.00015 0.00000 -0.01363 -0.01361 -0.47936 D16 0.53477 -0.00010 0.00000 -0.02680 -0.02682 0.50795 D17 -1.60559 0.00035 0.00000 -0.02603 -0.02605 -1.63164 D18 2.72156 -0.00076 0.00000 -0.02812 -0.02814 2.69342 D19 -0.00563 -0.00011 0.00000 -0.00928 -0.00922 -0.01485 D20 3.09163 0.00045 0.00000 0.00525 0.00519 3.09682 D21 -3.09492 0.00010 0.00000 -0.00812 -0.00811 -3.10303 D22 -0.97950 -0.00027 0.00000 -0.00950 -0.00948 -0.98898 D23 1.04106 0.00052 0.00000 -0.00177 -0.00175 1.03931 D24 1.06073 0.00010 0.00000 -0.02563 -0.02565 1.03508 D25 -3.10703 -0.00027 0.00000 -0.02701 -0.02702 -3.13405 D26 -1.08647 0.00052 0.00000 -0.01928 -0.01929 -1.10576 D27 -0.96695 -0.00008 0.00000 -0.03942 -0.03943 -1.00638 D28 1.14847 -0.00045 0.00000 -0.04080 -0.04081 1.10767 D29 -3.11415 0.00034 0.00000 -0.03307 -0.03308 3.13596 Item Value Threshold Converged? Maximum Force 0.010873 0.002500 NO RMS Force 0.001652 0.001667 YES Maximum Displacement 0.519340 0.010000 NO RMS Displacement 0.122966 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560417 0.000000 3 C 5.217288 3.924129 0.000000 4 O 1.204770 2.443894 6.298258 0.000000 5 O 6.282746 4.930318 1.206029 7.348676 0.000000 6 O 2.382119 1.208483 4.335785 2.815022 5.184690 7 C 2.634743 1.523343 2.586547 3.743731 3.688313 8 C 3.969511 2.531203 1.524685 4.966778 2.430346 9 O 1.353029 2.399772 5.218595 2.275806 6.300983 10 O 5.314636 4.281682 1.363943 6.427563 2.246225 11 H 2.803346 2.143661 2.884157 3.999617 3.886855 12 H 2.876058 2.125427 2.854629 3.926940 4.055418 13 H 4.256016 2.750286 2.122933 5.084932 2.888695 14 H 4.252577 2.801789 2.117178 5.188409 2.584363 15 H 1.877362 3.242821 6.189619 2.321543 7.275900 16 H 6.279931 5.257408 1.899157 7.403431 2.283484 6 7 8 9 10 6 O 0.000000 7 C 2.421764 0.000000 8 C 2.816977 1.526723 0.000000 9 O 3.484233 2.764950 4.260398 0.000000 10 O 4.948492 2.803815 2.408930 5.082707 0.000000 11 H 3.156931 1.097375 2.195051 2.465997 2.988231 12 H 3.075162 1.098686 2.181375 2.849413 2.571249 13 H 2.700686 2.160416 1.098932 4.794349 2.912887 14 H 2.823761 2.181828 1.092819 4.620607 3.265787 15 H 4.223904 3.741470 5.240531 0.985238 5.986077 16 H 5.896475 3.770026 3.246051 5.975577 0.986300 11 12 13 14 15 11 H 0.000000 12 H 1.736769 0.000000 13 H 3.092504 2.538528 0.000000 14 H 2.581609 3.096631 1.740945 0.000000 15 H 3.423627 3.736996 5.736623 5.583907 0.000000 16 H 3.852320 3.535674 3.707119 3.982106 6.857095 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516399 -0.242128 -0.030136 2 6 0 1.185812 0.569755 0.042575 3 6 0 -2.695421 -0.003414 -0.036758 4 8 0 3.591578 0.207843 0.274802 5 8 0 -3.710676 0.434933 -0.518022 6 8 0 1.256223 1.772977 0.130490 7 6 0 -0.118017 -0.217032 0.002935 8 6 0 -1.340637 0.695950 -0.047522 9 8 0 2.284918 -1.502193 -0.465270 10 8 0 -2.670842 -1.197614 0.621742 11 1 0 -0.080746 -0.916522 -0.841788 12 1 0 -0.136266 -0.860629 0.893193 13 1 0 -1.327147 1.379780 0.812621 14 1 0 -1.326146 1.343182 -0.927939 15 1 0 3.164907 -1.944942 -0.482187 16 1 0 -3.593021 -1.547220 0.609597 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2681583 0.5634307 0.4987328 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 507.9836005083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.269620182 A.U. after 16 cycles Convg = 0.4112D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009752730 RMS 0.002505408 Step number 22 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.93D+00 RLast= 5.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00002 0.00031 0.00183 0.00271 0.02117 Eigenvalues --- 0.03567 0.03916 0.03972 0.03977 0.03996 Eigenvalues --- 0.04795 0.05144 0.05291 0.09744 0.10282 Eigenvalues --- 0.12967 0.13599 0.16112 0.17437 0.20681 Eigenvalues --- 0.21938 0.22383 0.22503 0.24958 0.25172 Eigenvalues --- 0.26523 0.27754 0.31223 0.32582 0.34181 Eigenvalues --- 0.34397 0.34431 0.34652 0.37631 0.41285 Eigenvalues --- 0.55427 0.76794 0.80273 0.92890 0.94061 Eigenvalues --- 1.01134 1.220791000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: 0.962 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07198582 RMS(Int)= 0.00295545 Iteration 2 RMS(Cart)= 0.00351631 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00001508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94876 -0.00234 0.00000 0.00297 0.00297 2.95173 R2 2.27669 -0.00279 0.00000 -0.00017 -0.00017 2.27651 R3 2.55685 0.00066 0.00000 -0.01126 -0.01126 2.54560 R4 2.28370 0.00061 0.00000 0.00051 0.00051 2.28421 R5 2.87870 -0.00397 0.00000 -0.01154 -0.01154 2.86716 R6 2.27906 0.00497 0.00000 0.00457 0.00457 2.28364 R7 2.88124 -0.00611 0.00000 -0.01451 -0.01451 2.86673 R8 2.57748 -0.00372 0.00000 -0.00390 -0.00390 2.57358 R9 2.88509 0.00008 0.00000 0.00156 0.00156 2.88665 R10 2.07374 -0.00086 0.00000 0.00094 0.00094 2.07468 R11 2.07622 0.00004 0.00000 -0.00142 -0.00142 2.07479 R12 2.07668 -0.00063 0.00000 -0.00083 -0.00083 2.07585 R13 2.06513 0.00022 0.00000 0.00015 0.00015 2.06528 R14 1.86183 -0.00658 0.00000 -0.00914 -0.00914 1.85268 R15 1.86384 -0.00975 0.00000 -0.01212 -0.01212 1.85172 A1 2.15900 0.00081 0.00000 -0.00241 -0.00242 2.15658 A2 1.93227 0.00591 0.00000 0.01682 0.01681 1.94907 A3 2.19187 -0.00671 0.00000 -0.01433 -0.01434 2.17753 A4 2.06206 -0.00067 0.00000 -0.00295 -0.00297 2.05909 A5 2.04867 0.00236 0.00000 0.00645 0.00644 2.05511 A6 2.17244 -0.00169 0.00000 -0.00354 -0.00356 2.16888 A7 2.18765 -0.00174 0.00000 -0.00402 -0.00402 2.18363 A8 2.12476 0.00494 0.00000 0.01173 0.01173 2.13648 A9 1.97035 -0.00321 0.00000 -0.00764 -0.00764 1.96271 A10 1.95780 -0.00086 0.00000 -0.00165 -0.00169 1.95611 A11 1.89672 0.00052 0.00000 -0.00364 -0.00369 1.89303 A12 1.87097 0.00109 0.00000 0.01529 0.01529 1.88625 A13 1.96377 -0.00028 0.00000 -0.00942 -0.00945 1.95432 A14 1.94312 -0.00052 0.00000 -0.00005 -0.00008 1.94304 A15 1.82441 0.00021 0.00000 0.00070 0.00070 1.82511 A16 2.02311 -0.00264 0.00000 -0.01054 -0.01056 2.01255 A17 1.86587 0.00072 0.00000 0.00224 0.00223 1.86810 A18 1.86412 0.00129 0.00000 0.00565 0.00561 1.86973 A19 1.91391 0.00077 0.00000 0.00134 0.00134 1.91524 A20 1.95000 0.00003 0.00000 -0.00304 -0.00304 1.94696 A21 1.83576 0.00010 0.00000 0.00617 0.00616 1.84192 A22 1.84546 0.00373 0.00000 0.01940 0.01940 1.86485 A23 1.86247 -0.00392 0.00000 -0.01447 -0.01447 1.84800 D1 0.28466 -0.00100 0.00000 -0.15235 -0.15236 0.13230 D2 -2.85278 -0.00026 0.00000 -0.14188 -0.14189 -2.99468 D3 -2.86661 -0.00023 0.00000 -0.14366 -0.14365 -3.01025 D4 0.27914 0.00051 0.00000 -0.13319 -0.13318 0.14596 D5 -3.14053 -0.00044 0.00000 -0.00399 -0.00397 3.13869 D6 -0.00883 0.00040 0.00000 0.00498 0.00496 -0.00387 D7 -3.05048 -0.00062 0.00000 -0.04969 -0.04967 -3.10015 D8 -0.86800 -0.00120 0.00000 -0.06563 -0.06562 -0.93362 D9 1.09460 -0.00018 0.00000 -0.05900 -0.05901 1.03559 D10 0.09556 0.00017 0.00000 -0.03850 -0.03849 0.05707 D11 2.27803 -0.00041 0.00000 -0.05444 -0.05444 2.22359 D12 -2.04255 0.00061 0.00000 -0.04781 -0.04783 -2.09038 D13 -2.66483 0.00035 0.00000 0.02012 0.02012 -2.64471 D14 1.47876 0.00057 0.00000 0.02373 0.02374 1.50250 D15 -0.47936 -0.00045 0.00000 0.01315 0.01313 -0.46624 D16 0.50795 0.00034 0.00000 0.01717 0.01718 0.52514 D17 -1.63164 0.00056 0.00000 0.02079 0.02080 -1.61084 D18 2.69342 -0.00046 0.00000 0.01020 0.01019 2.70361 D19 -0.01485 0.00029 0.00000 0.00400 0.00399 -0.01086 D20 3.09682 0.00018 0.00000 0.00652 0.00653 3.10335 D21 -3.10303 -0.00008 0.00000 0.01008 0.01010 -3.09293 D22 -0.98898 -0.00041 0.00000 0.00659 0.00661 -0.98237 D23 1.03931 0.00021 0.00000 0.01320 0.01321 1.05252 D24 1.03508 0.00009 0.00000 0.02323 0.02323 1.05831 D25 -3.13405 -0.00023 0.00000 0.01974 0.01973 -3.11432 D26 -1.10576 0.00038 0.00000 0.02635 0.02633 -1.07943 D27 -1.00638 0.00036 0.00000 0.02849 0.02849 -0.97789 D28 1.10767 0.00003 0.00000 0.02500 0.02500 1.13267 D29 3.13596 0.00065 0.00000 0.03161 0.03160 -3.11563 Item Value Threshold Converged? Maximum Force 0.009753 0.002500 NO RMS Force 0.002505 0.001667 NO Maximum Displacement 0.270723 0.010000 NO RMS Displacement 0.071908 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561987 0.000000 3 C 5.204824 3.905342 0.000000 4 O 1.204678 2.443697 6.290746 0.000000 5 O 6.275796 4.914219 1.208449 7.336287 0.000000 6 O 2.381667 1.208753 4.314646 2.799122 5.165355 7 C 2.636032 1.517234 2.572181 3.753429 3.673317 8 C 3.971086 2.525385 1.517008 4.964969 2.422926 9 O 1.347072 2.410099 5.223620 2.261956 6.327478 10 O 5.278042 4.246094 1.361880 6.417344 2.253733 11 H 2.828760 2.135964 2.870557 4.007084 3.861883 12 H 2.865568 2.130985 2.827028 3.970122 4.029857 13 H 4.241670 2.743487 2.117623 5.083840 2.891233 14 H 4.268785 2.800082 2.114775 5.172281 2.577686 15 H 1.881847 3.253797 6.192842 2.318695 7.298342 16 H 6.236147 5.214168 1.882898 7.385756 2.279117 6 7 8 9 10 6 O 0.000000 7 C 2.414196 0.000000 8 C 2.803914 1.527549 0.000000 9 O 3.500709 2.773858 4.286933 0.000000 10 O 4.914631 2.778630 2.394633 5.029267 0.000000 11 H 3.134592 1.097873 2.189474 2.565452 2.983954 12 H 3.092975 1.097933 2.181477 2.759056 2.519546 13 H 2.695008 2.161788 1.098491 4.774126 2.891004 14 H 2.806435 2.180457 1.092899 4.702466 3.258988 15 H 4.238655 3.751443 5.263186 0.980399 5.936812 16 H 5.855387 3.735075 3.221238 5.916567 0.979886 11 12 13 14 15 11 H 0.000000 12 H 1.737035 0.000000 13 H 3.089191 2.549067 0.000000 14 H 2.562822 3.094991 1.744751 0.000000 15 H 3.509833 3.667996 5.715668 5.655685 0.000000 16 H 3.832461 3.476560 3.679819 3.963532 6.801225 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509376 0.237494 -0.036046 2 6 0 -1.172422 -0.566605 0.039984 3 6 0 2.690233 0.004574 -0.033139 4 8 0 -3.592176 -0.249899 0.167036 5 8 0 3.711929 -0.452423 -0.488815 6 8 0 -1.238892 -1.765482 0.179122 7 6 0 0.126518 0.212682 -0.046410 8 6 0 1.348609 -0.703315 -0.017282 9 8 0 -2.295689 1.529244 -0.352783 10 8 0 2.640142 1.227630 0.563805 11 1 0 0.099951 0.833537 -0.951485 12 1 0 0.147435 0.932862 0.782058 13 1 0 1.323983 -1.325985 0.887350 14 1 0 1.344784 -1.404595 -0.855506 15 1 0 -3.174213 1.963319 -0.383706 16 1 0 3.554176 1.579326 0.531718 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2873855 0.5678924 0.4989811 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 508.8808128893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270324393 A.U. after 16 cycles Convg = 0.4212D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004391556 RMS 0.001011960 Step number 23 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.28D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00002 0.00030 0.00183 0.00269 0.02155 Eigenvalues --- 0.03631 0.03917 0.03963 0.03981 0.04027 Eigenvalues --- 0.04915 0.05156 0.05268 0.09596 0.10005 Eigenvalues --- 0.12977 0.13498 0.16094 0.17451 0.21031 Eigenvalues --- 0.21769 0.22096 0.22519 0.24980 0.25401 Eigenvalues --- 0.26645 0.27065 0.31800 0.33592 0.34185 Eigenvalues --- 0.34392 0.34475 0.34784 0.38863 0.40572 Eigenvalues --- 0.53846 0.75754 0.77211 0.91494 0.93997 Eigenvalues --- 0.95779 1.032501000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21976 -0.19748 -0.02228 Cosine: 0.997 > 0.840 Length: 1.042 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.06614733 RMS(Int)= 0.00230270 Iteration 2 RMS(Cart)= 0.00311435 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00001604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95173 -0.00352 0.00033 -0.00447 -0.00413 2.94760 R2 2.27651 -0.00079 -0.00007 0.00025 0.00018 2.27669 R3 2.54560 0.00439 -0.00185 0.00449 0.00264 2.54824 R4 2.28421 0.00025 0.00011 -0.00000 0.00010 2.28432 R5 2.86716 -0.00140 -0.00209 0.00115 -0.00094 2.86622 R6 2.28364 0.00099 0.00088 0.00008 0.00097 2.28460 R7 2.86673 -0.00120 -0.00276 -0.00047 -0.00323 2.86349 R8 2.57358 -0.00186 -0.00076 0.00078 0.00002 2.57360 R9 2.88665 0.00073 0.00025 0.00236 0.00261 2.88926 R10 2.07468 -0.00025 0.00014 0.00065 0.00079 2.07547 R11 2.07479 -0.00020 -0.00023 -0.00075 -0.00097 2.07382 R12 2.07585 -0.00034 -0.00020 -0.00025 -0.00044 2.07541 R13 2.06528 -0.00004 0.00005 -0.00134 -0.00129 2.06399 R14 1.85268 -0.00310 -0.00165 0.00053 -0.00112 1.85157 R15 1.85172 -0.00348 -0.00223 0.00029 -0.00194 1.84978 A1 2.15658 0.00060 -0.00036 0.00125 0.00089 2.15747 A2 1.94907 0.00085 0.00325 -0.00124 0.00200 1.95107 A3 2.17753 -0.00145 -0.00288 -0.00001 -0.00290 2.17463 A4 2.05909 -0.00052 -0.00047 0.00168 0.00120 2.06029 A5 2.05511 0.00065 0.00121 -0.00209 -0.00089 2.05422 A6 2.16888 -0.00013 -0.00076 0.00053 -0.00024 2.16864 A7 2.18363 -0.00032 -0.00065 0.00619 0.00554 2.18917 A8 2.13648 -0.00024 0.00245 -0.00105 0.00140 2.13788 A9 1.96271 0.00056 -0.00178 -0.00522 -0.00699 1.95572 A10 1.95611 -0.00004 -0.00037 0.00025 -0.00014 1.95597 A11 1.89303 0.00021 -0.00070 -0.00203 -0.00275 1.89028 A12 1.88625 0.00013 0.00285 0.00049 0.00333 1.88959 A13 1.95432 -0.00025 -0.00174 -0.00216 -0.00392 1.95040 A14 1.94304 -0.00011 -0.00007 -0.00056 -0.00063 1.94241 A15 1.82511 0.00008 0.00025 0.00429 0.00454 1.82965 A16 2.01255 -0.00054 -0.00234 -0.01137 -0.01375 1.99879 A17 1.86810 0.00032 0.00047 0.00377 0.00416 1.87226 A18 1.86973 0.00035 0.00109 0.00337 0.00441 1.87415 A19 1.91524 0.00004 0.00030 -0.00425 -0.00396 1.91128 A20 1.94696 -0.00018 -0.00060 -0.00021 -0.00080 1.94616 A21 1.84192 0.00009 0.00146 0.01092 0.01235 1.85428 A22 1.86485 0.00013 0.00370 -0.00217 0.00154 1.86639 A23 1.84800 -0.00030 -0.00287 0.00213 -0.00074 1.84726 D1 0.13230 -0.00016 -0.02744 -0.09502 -0.12246 0.00983 D2 -2.99468 -0.00016 -0.02512 -0.10344 -0.12857 -3.12324 D3 -3.01025 -0.00008 -0.02579 -0.09938 -0.12517 -3.13542 D4 0.14596 -0.00008 -0.02347 -0.10780 -0.13127 0.01469 D5 3.13869 0.00002 -0.00076 0.00514 0.00438 -3.14011 D6 -0.00387 0.00010 0.00093 0.00072 0.00165 -0.00222 D7 -3.10015 -0.00001 -0.00964 0.00032 -0.00932 -3.10947 D8 -0.93362 -0.00021 -0.01263 -0.00372 -0.01635 -0.94997 D9 1.03559 0.00006 -0.01127 0.00052 -0.01076 1.02483 D10 0.05707 -0.00001 -0.00716 -0.00869 -0.01585 0.04122 D11 2.22359 -0.00021 -0.01016 -0.01273 -0.02288 2.20071 D12 -2.09038 0.00006 -0.00879 -0.00849 -0.01729 -2.10767 D13 -2.64471 0.00018 0.00415 0.12992 0.13407 -2.51064 D14 1.50250 0.00024 0.00496 0.14010 0.14508 1.64758 D15 -0.46624 -0.00017 0.00258 0.12431 0.12686 -0.33938 D16 0.52514 0.00042 0.00318 0.13309 0.13627 0.66140 D17 -1.61084 0.00049 0.00399 0.14326 0.14728 -1.46356 D18 2.70361 0.00007 0.00161 0.12747 0.12906 2.83267 D19 -0.01086 0.00020 0.00067 0.00057 0.00124 -0.00962 D20 3.10335 -0.00003 0.00155 -0.00236 -0.00080 3.10255 D21 -3.09293 -0.00000 0.00204 0.01188 0.01392 -3.07901 D22 -0.98237 0.00006 0.00124 0.00559 0.00685 -0.97552 D23 1.05252 0.00009 0.00286 0.01626 0.01911 1.07163 D24 1.05831 -0.00007 0.00453 0.01592 0.02045 1.07875 D25 -3.11432 0.00000 0.00373 0.00963 0.01338 -3.10094 D26 -1.07943 0.00003 0.00536 0.02030 0.02564 -1.05380 D27 -0.97789 0.00006 0.00538 0.01229 0.01767 -0.96022 D28 1.13267 0.00013 0.00458 0.00599 0.01060 1.14327 D29 -3.11563 0.00015 0.00621 0.01667 0.02286 -3.09277 Item Value Threshold Converged? Maximum Force 0.004392 0.002500 NO RMS Force 0.001012 0.001667 YES Maximum Displacement 0.206548 0.010000 NO RMS Displacement 0.066017 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559800 0.000000 3 C 5.190652 3.896766 0.000000 4 O 1.204775 2.442358 6.282983 0.000000 5 O 6.241473 4.898368 1.208961 7.306393 0.000000 6 O 2.380595 1.208808 4.310535 2.795857 5.173769 7 C 2.633021 1.516738 2.560647 3.754953 3.639352 8 C 3.969587 2.526003 1.515296 4.965352 2.425222 9 O 1.348469 2.410970 5.201672 2.261583 6.280882 10 O 5.285565 4.243256 1.361892 6.436083 2.255044 11 H 2.830239 2.133807 2.861950 3.985506 3.789883 12 H 2.860877 2.132649 2.804390 4.001060 3.996787 13 H 4.231738 2.737602 2.119093 5.095125 2.948172 14 H 4.275296 2.808366 2.116088 5.159400 2.565983 15 H 1.883659 3.253956 6.171181 2.318610 7.247448 16 H 6.232612 5.205993 1.881670 7.395026 2.279858 6 7 8 9 10 6 O 0.000000 7 C 2.413641 0.000000 8 C 2.803315 1.528930 0.000000 9 O 3.505373 2.766881 4.286722 0.000000 10 O 4.891665 2.799878 2.387598 5.029312 0.000000 11 H 3.126520 1.098292 2.188229 2.618023 3.074983 12 H 3.099431 1.097418 2.181853 2.688545 2.502930 13 H 2.691317 2.159924 1.098257 4.738949 2.818725 14 H 2.814917 2.180589 1.092214 4.739765 3.274573 15 H 4.242175 3.745687 5.262668 0.979807 5.942929 16 H 5.834958 3.741838 3.214598 5.900054 0.978861 11 12 13 14 15 11 H 0.000000 12 H 1.740006 0.000000 13 H 3.086230 2.550030 0.000000 14 H 2.550857 3.093955 1.752174 0.000000 15 H 3.548911 3.614827 5.684872 5.686844 0.000000 16 H 3.892253 3.449581 3.627606 3.975400 6.789636 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502897 0.241375 -0.054223 2 6 0 -1.171918 -0.563701 0.061219 3 6 0 2.682193 0.001310 -0.045432 4 8 0 -3.594659 -0.254772 0.061426 5 8 0 3.681369 -0.413958 -0.584679 6 8 0 -1.242900 -1.752502 0.268417 7 6 0 0.129663 0.201496 -0.083193 8 6 0 1.348847 -0.716759 0.006384 9 8 0 -2.277633 1.549335 -0.292687 10 8 0 2.652821 1.183683 0.629758 11 1 0 0.103067 0.751088 -1.033713 12 1 0 0.158979 0.979382 0.690345 13 1 0 1.316992 -1.277652 0.950076 14 1 0 1.348371 -1.461989 -0.792092 15 1 0 -3.153853 1.984016 -0.350245 16 1 0 3.559128 1.548528 0.569210 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2679761 0.5689892 0.5020596 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.1567307172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270558490 A.U. after 13 cycles Convg = 0.4310D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003323637 RMS 0.000805865 Step number 24 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 4.26D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00002 0.00030 0.00179 0.00257 0.02156 Eigenvalues --- 0.03522 0.03820 0.03964 0.04004 0.04052 Eigenvalues --- 0.05035 0.05218 0.05356 0.08802 0.09792 Eigenvalues --- 0.12955 0.13321 0.15925 0.17448 0.18778 Eigenvalues --- 0.21967 0.22510 0.23170 0.24667 0.25730 Eigenvalues --- 0.26179 0.27236 0.31405 0.33847 0.33912 Eigenvalues --- 0.34413 0.34478 0.35575 0.38246 0.42563 Eigenvalues --- 0.47552 0.66269 0.77186 0.86033 0.93852 Eigenvalues --- 0.95034 1.030631000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: 0.948 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.87391 -0.87391 Cosine: 0.948 > 0.500 Length: 1.242 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.08352217 RMS(Int)= 0.01450769 Iteration 2 RMS(Cart)= 0.01890655 RMS(Int)= 0.00033192 Iteration 3 RMS(Cart)= 0.00039646 RMS(Int)= 0.00006052 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94760 -0.00271 -0.00361 -0.01018 -0.01379 2.93381 R2 2.27669 -0.00086 0.00016 -0.00093 -0.00077 2.27593 R3 2.54824 0.00332 0.00231 0.00805 0.01035 2.55859 R4 2.28432 0.00007 0.00009 0.00041 0.00050 2.28482 R5 2.86622 -0.00106 -0.00082 -0.00260 -0.00342 2.86281 R6 2.28460 0.00013 0.00085 0.00117 0.00202 2.28662 R7 2.86349 -0.00035 -0.00283 -0.00283 -0.00566 2.85784 R8 2.57360 -0.00151 0.00002 -0.00249 -0.00247 2.57113 R9 2.88926 0.00089 0.00228 0.00629 0.00857 2.89783 R10 2.07547 -0.00013 0.00069 -0.00125 -0.00055 2.07492 R11 2.07382 -0.00029 -0.00085 -0.00041 -0.00126 2.07256 R12 2.07541 -0.00031 -0.00039 -0.00198 -0.00237 2.07304 R13 2.06399 -0.00002 -0.00113 -0.00082 -0.00195 2.06203 R14 1.85157 -0.00274 -0.00098 -0.00419 -0.00516 1.84640 R15 1.84978 -0.00255 -0.00169 -0.00430 -0.00599 1.84379 A1 2.15747 0.00053 0.00078 0.00314 0.00392 2.16140 A2 1.95107 0.00020 0.00175 0.00270 0.00445 1.95552 A3 2.17463 -0.00073 -0.00253 -0.00583 -0.00837 2.16626 A4 2.06029 -0.00081 0.00105 -0.00376 -0.00272 2.05757 A5 2.05422 0.00096 -0.00078 0.00675 0.00597 2.06019 A6 2.16864 -0.00015 -0.00021 -0.00306 -0.00328 2.16536 A7 2.18917 -0.00029 0.00484 0.00336 0.00820 2.19738 A8 2.13788 -0.00097 0.00122 -0.00080 0.00042 2.13830 A9 1.95572 0.00126 -0.00611 -0.00249 -0.00860 1.94711 A10 1.95597 -0.00001 -0.00012 -0.00042 -0.00055 1.95541 A11 1.89028 0.00017 -0.00240 0.00249 0.00006 1.89034 A12 1.88959 0.00008 0.00291 0.00276 0.00568 1.89527 A13 1.95040 -0.00017 -0.00342 -0.00281 -0.00624 1.94416 A14 1.94241 -0.00001 -0.00055 -0.00257 -0.00313 1.93928 A15 1.82965 -0.00006 0.00397 0.00090 0.00486 1.83451 A16 1.99879 0.00014 -0.01202 -0.01196 -0.02413 1.97466 A17 1.87226 0.00016 0.00364 0.00836 0.01177 1.88403 A18 1.87415 0.00001 0.00386 0.00277 0.00636 1.88050 A19 1.91128 -0.00011 -0.00346 -0.00229 -0.00572 1.90556 A20 1.94616 -0.00020 -0.00070 -0.00457 -0.00531 1.94085 A21 1.85428 0.00000 0.01080 0.00984 0.02053 1.87481 A22 1.86639 -0.00034 0.00134 -0.00207 -0.00073 1.86566 A23 1.84726 0.00012 -0.00064 -0.00043 -0.00108 1.84619 D1 0.00983 -0.00006 -0.10702 0.11727 0.01025 0.02009 D2 -3.12324 -0.00008 -0.11235 0.12615 0.01379 -3.10945 D3 -3.13542 0.00011 -0.10938 0.12276 0.01338 -3.12204 D4 0.01469 0.00009 -0.11472 0.13164 0.01692 0.03161 D5 -3.14011 -0.00006 0.00383 -0.00385 -0.00001 -3.14012 D6 -0.00222 0.00012 0.00144 0.00173 0.00316 0.00093 D7 -3.10947 0.00009 -0.00814 -0.00872 -0.01687 -3.12634 D8 -0.94997 -0.00001 -0.01429 -0.01081 -0.02510 -0.97508 D9 1.02483 0.00005 -0.00940 -0.00713 -0.01652 1.00831 D10 0.04122 0.00008 -0.01385 0.00075 -0.01310 0.02812 D11 2.20071 -0.00002 -0.02000 -0.00133 -0.02133 2.17938 D12 -2.10767 0.00004 -0.01511 0.00235 -0.01275 -2.12042 D13 -2.51064 0.00021 0.11716 0.12653 0.24367 -2.26697 D14 1.64758 0.00014 0.12678 0.13111 0.25802 1.90560 D15 -0.33938 0.00006 0.11087 0.11444 0.22522 -0.11416 D16 0.66140 0.00031 0.11909 0.12392 0.24298 0.90438 D17 -1.46356 0.00024 0.12871 0.12850 0.25733 -1.20624 D18 2.83267 0.00016 0.11279 0.11183 0.22453 3.05719 D19 -0.00962 0.00012 0.00108 0.00266 0.00375 -0.00588 D20 3.10255 0.00004 -0.00070 0.00527 0.00457 3.10713 D21 -3.07901 -0.00006 0.01216 0.00973 0.02190 -3.05711 D22 -0.97552 0.00016 0.00599 0.01071 0.01679 -0.95873 D23 1.07163 -0.00002 0.01670 0.01865 0.03528 1.10691 D24 1.07875 -0.00016 0.01787 0.00884 0.02670 1.10545 D25 -3.10094 0.00006 0.01169 0.00982 0.02159 -3.07935 D26 -1.05380 -0.00012 0.02240 0.01776 0.04009 -1.01371 D27 -0.96022 0.00003 0.01544 0.01116 0.02659 -0.93363 D28 1.14327 0.00025 0.00926 0.01214 0.02148 1.16475 D29 -3.09277 0.00006 0.01998 0.02008 0.03998 -3.05279 Item Value Threshold Converged? Maximum Force 0.003324 0.002500 NO RMS Force 0.000806 0.001667 YES Maximum Displacement 0.375637 0.010000 NO RMS Displacement 0.098973 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552503 0.000000 3 C 5.168486 3.881603 0.000000 4 O 1.204369 2.437866 6.262025 0.000000 5 O 6.164885 4.857142 1.210029 7.246271 0.000000 6 O 2.372391 1.209072 4.299650 2.789657 5.180297 7 C 2.629927 1.514931 2.541900 3.752127 3.563613 8 C 3.968143 2.527806 1.512303 4.963302 2.428435 9 O 1.353948 2.412724 5.186849 2.261180 6.171702 10 O 5.333038 4.259566 1.360583 6.460426 2.255054 11 H 2.840366 2.132060 2.845213 3.996088 3.643261 12 H 2.858298 2.134777 2.766291 3.997207 3.912909 13 H 4.212798 2.726976 2.124354 5.071789 3.045493 14 H 4.283697 2.821539 2.117458 5.173850 2.557687 15 H 1.885936 3.250599 6.154159 2.314259 7.132153 16 H 6.253195 5.206090 1.877529 7.399083 2.277781 6 7 8 9 10 6 O 0.000000 7 C 2.410160 0.000000 8 C 2.799419 1.533465 0.000000 9 O 3.506523 2.774318 4.298447 0.000000 10 O 4.855404 2.867300 2.377096 5.143796 0.000000 11 H 3.117778 1.097999 2.187556 2.639349 3.248113 12 H 3.103623 1.096749 2.183109 2.694763 2.535663 13 H 2.674899 2.158773 1.097005 4.738385 2.696806 14 H 2.830880 2.180027 1.091180 4.750625 3.286410 15 H 4.237253 3.749972 5.270869 0.977075 6.058160 16 H 5.799916 3.773846 3.202969 5.971019 0.975691 11 12 13 14 15 11 H 0.000000 12 H 1.742491 0.000000 13 H 3.081771 2.553842 0.000000 14 H 2.530357 3.090674 1.763733 0.000000 15 H 3.570865 3.617627 5.677845 5.695905 0.000000 16 H 4.005951 3.444259 3.542176 3.982050 6.863210 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493620 -0.249972 -0.053027 2 6 0 1.170607 0.555055 0.055767 3 6 0 -2.668984 -0.003480 -0.055652 4 8 0 3.586710 0.232728 0.097503 5 8 0 -3.607470 0.269515 -0.769016 6 8 0 1.246633 1.739687 0.285382 7 6 0 -0.134951 -0.193919 -0.116195 8 6 0 -1.350096 0.734717 -0.004067 9 8 0 2.272306 -1.555438 -0.335788 10 8 0 -2.706244 -1.024078 0.843335 11 1 0 -0.112265 -0.708486 -1.085890 12 1 0 -0.179607 -0.994993 0.631565 13 1 0 -1.302989 1.276476 0.948664 14 1 0 -1.353643 1.478184 -0.802764 15 1 0 3.147247 -1.987520 -0.385369 16 1 0 -3.595397 -1.417379 0.761515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2230959 0.5665985 0.5092994 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3754633699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270772942 A.U. after 16 cycles Convg = 0.4109D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001357531 RMS 0.000436209 Step number 25 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.35D-01 RLast= 6.04D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00004 0.00040 0.00180 0.00269 0.02160 Eigenvalues --- 0.03090 0.03854 0.03964 0.04027 0.04141 Eigenvalues --- 0.05155 0.05266 0.05479 0.08502 0.09694 Eigenvalues --- 0.12868 0.13125 0.15265 0.17480 0.18394 Eigenvalues --- 0.21975 0.22521 0.23161 0.25035 0.25630 Eigenvalues --- 0.26283 0.27233 0.31600 0.33503 0.34008 Eigenvalues --- 0.34446 0.34657 0.35393 0.36639 0.42456 Eigenvalues --- 0.46420 0.63417 0.77061 0.85861 0.94010 Eigenvalues --- 0.95205 1.023791000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: 0.161 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00562 0.08492 -0.28786 0.16684 0.03048 Cosine: 0.965 > 0.500 Length: 1.082 GDIIS step was calculated using 5 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01972857 RMS(Int)= 0.00023082 Iteration 2 RMS(Cart)= 0.00024825 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93381 -0.00046 -0.00060 -0.00256 -0.00316 2.93065 R2 2.27593 -0.00028 0.00009 -0.00060 -0.00051 2.27541 R3 2.55859 -0.00031 0.00167 -0.00009 0.00158 2.56017 R4 2.28482 0.00037 -0.00008 0.00063 0.00055 2.28537 R5 2.86281 -0.00026 0.00156 -0.00193 -0.00037 2.86244 R6 2.28662 -0.00115 -0.00064 -0.00008 -0.00072 2.28590 R7 2.85784 0.00074 0.00196 -0.00060 0.00135 2.85919 R8 2.57113 -0.00013 0.00062 -0.00138 -0.00076 2.57037 R9 2.89783 0.00015 0.00010 0.00098 0.00107 2.89890 R10 2.07492 0.00029 -0.00003 0.00005 0.00002 2.07494 R11 2.07256 0.00020 0.00007 0.00101 0.00108 2.07364 R12 2.07304 -0.00019 0.00013 -0.00115 -0.00102 2.07202 R13 2.06203 0.00017 -0.00018 0.00059 0.00042 2.06245 R14 1.84640 -0.00052 0.00118 -0.00182 -0.00064 1.84576 R15 1.84379 0.00031 0.00159 -0.00143 0.00016 1.84395 A1 2.16140 0.00006 0.00034 0.00063 0.00097 2.16237 A2 1.95552 -0.00135 -0.00250 -0.00115 -0.00365 1.95187 A3 2.16626 0.00129 0.00215 0.00052 0.00267 2.16894 A4 2.05757 -0.00004 0.00043 -0.00036 0.00007 2.05764 A5 2.06019 -0.00031 -0.00103 0.00083 -0.00020 2.05999 A6 2.16536 0.00036 0.00063 -0.00047 0.00016 2.16552 A7 2.19738 -0.00020 0.00102 -0.00128 -0.00029 2.19709 A8 2.13830 -0.00114 -0.00201 -0.00032 -0.00237 2.13593 A9 1.94711 0.00136 0.00096 0.00204 0.00296 1.95008 A10 1.95541 0.00014 0.00032 0.00007 0.00040 1.95582 A11 1.89034 0.00000 0.00033 0.00256 0.00290 1.89325 A12 1.89527 -0.00023 -0.00198 -0.00153 -0.00351 1.89175 A13 1.94416 0.00001 0.00102 0.00038 0.00141 1.94557 A14 1.93928 0.00016 0.00001 -0.00047 -0.00046 1.93883 A15 1.83451 -0.00012 0.00016 -0.00104 -0.00087 1.83364 A16 1.97466 0.00036 0.00072 -0.00190 -0.00116 1.97350 A17 1.88403 0.00005 0.00003 0.00475 0.00479 1.88882 A18 1.88050 -0.00014 -0.00048 -0.00091 -0.00136 1.87914 A19 1.90556 -0.00005 -0.00066 0.00066 -0.00000 1.90556 A20 1.94085 -0.00006 0.00040 -0.00134 -0.00094 1.93990 A21 1.87481 -0.00018 -0.00012 -0.00107 -0.00119 1.87362 A22 1.86566 -0.00077 -0.00293 -0.00075 -0.00368 1.86198 A23 1.84619 0.00085 0.00236 0.00115 0.00351 1.84970 D1 0.02009 0.00010 0.01077 -0.02642 -0.01565 0.00443 D2 -3.10945 -0.00007 0.00814 -0.02693 -0.01878 -3.12823 D3 -3.12204 0.00009 0.00918 -0.02142 -0.01224 -3.13428 D4 0.03161 -0.00008 0.00656 -0.02192 -0.01536 0.01625 D5 -3.14012 -0.00001 0.00103 -0.00202 -0.00100 -3.14113 D6 0.00093 -0.00002 -0.00059 0.00300 0.00243 0.00336 D7 -3.12634 0.00018 0.00711 0.01736 0.02446 -3.10187 D8 -0.97508 0.00029 0.00888 0.01968 0.02856 -0.94651 D9 1.00831 0.00004 0.00825 0.01899 0.02723 1.03554 D10 0.02812 -0.00000 0.00431 0.01682 0.02113 0.04925 D11 2.17938 0.00011 0.00608 0.01914 0.02523 2.20461 D12 -2.12042 -0.00014 0.00545 0.01845 0.02390 -2.09652 D13 -2.26697 0.00037 0.00991 0.02511 0.03502 -2.23195 D14 1.90560 0.00017 0.01025 0.02219 0.03244 1.93803 D15 -0.11416 0.00043 0.01058 0.02148 0.03207 -0.08209 D16 0.90438 -0.00018 0.01113 0.00858 0.01970 0.92409 D17 -1.20624 -0.00038 0.01147 0.00566 0.01712 -1.18912 D18 3.05719 -0.00012 0.01180 0.00495 0.01676 3.07395 D19 -0.00588 -0.00006 -0.00037 -0.00109 -0.00146 -0.00734 D20 3.10713 0.00048 -0.00149 0.01477 0.01327 3.12040 D21 -3.05711 -0.00005 -0.00036 -0.00544 -0.00582 -3.06293 D22 -0.95873 0.00022 -0.00030 -0.00019 -0.00050 -0.95923 D23 1.10691 -0.00008 -0.00062 -0.00191 -0.00253 1.10438 D24 1.10545 -0.00016 -0.00180 -0.00907 -0.01087 1.09458 D25 -3.07935 0.00011 -0.00174 -0.00382 -0.00555 -3.08490 D26 -1.01371 -0.00019 -0.00206 -0.00553 -0.00758 -1.02129 D27 -0.93363 -0.00012 -0.00267 -0.00771 -0.01038 -0.94401 D28 1.16475 0.00014 -0.00261 -0.00246 -0.00506 1.15969 D29 -3.05279 -0.00015 -0.00293 -0.00417 -0.00709 -3.05989 Item Value Threshold Converged? Maximum Force 0.001358 0.002500 YES RMS Force 0.000436 0.001667 YES Maximum Displacement 0.063956 0.010000 NO RMS Displacement 0.019707 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550832 0.000000 3 C 5.167500 3.882325 0.000000 4 O 1.204096 2.436729 6.262173 0.000000 5 O 6.146751 4.849213 1.209648 7.228955 0.000000 6 O 2.371182 1.209364 4.301248 2.788966 5.181952 7 C 2.628165 1.514737 2.541996 3.750767 3.552704 8 C 3.966752 2.528460 1.513018 4.962612 2.428584 9 O 1.354784 2.409016 5.179517 2.263288 6.142014 10 O 5.353090 4.270850 1.360181 6.482923 2.252906 11 H 2.829753 2.134049 2.841336 3.984306 3.620292 12 H 2.865401 2.132435 2.770099 4.005756 3.908027 13 H 4.218235 2.727823 2.128134 5.080678 3.058903 14 H 4.273670 2.820494 2.117233 5.161660 2.555316 15 H 1.883944 3.245680 6.146752 2.313998 7.099773 16 H 6.265949 5.213602 1.879626 7.415152 2.278150 6 7 8 9 10 6 O 0.000000 7 C 2.410336 0.000000 8 C 2.800767 1.534033 0.000000 9 O 3.504177 2.767719 4.292109 0.000000 10 O 4.858563 2.879639 2.379761 5.162145 0.000000 11 H 3.126758 1.098011 2.189079 2.618678 3.258405 12 H 3.094932 1.097321 2.183716 2.701016 2.553354 13 H 2.670250 2.158869 1.096464 4.739545 2.695925 14 H 2.836781 2.180021 1.091401 4.736269 3.288198 15 H 4.233638 3.743077 5.264160 0.976736 6.079540 16 H 5.803576 3.780291 3.206780 5.978797 0.975774 11 12 13 14 15 11 H 0.000000 12 H 1.742371 0.000000 13 H 3.082540 2.552071 0.000000 14 H 2.534054 3.091299 1.762707 0.000000 15 H 3.547909 3.625493 5.680692 5.678688 0.000000 16 H 4.005940 3.456100 3.548401 3.984404 6.873600 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493239 -0.252918 -0.055705 2 6 0 1.173072 0.551680 0.066190 3 6 0 -2.667992 0.001494 -0.060166 4 8 0 3.588628 0.231174 0.069303 5 8 0 -3.586886 0.245832 -0.807951 6 8 0 1.251698 1.736376 0.296135 7 6 0 -0.133967 -0.196030 -0.098151 8 6 0 -1.347427 0.738089 -0.007622 9 8 0 2.263222 -1.561091 -0.322564 10 8 0 -2.727692 -0.992060 0.866860 11 1 0 -0.110045 -0.732196 -1.056056 12 1 0 -0.182201 -0.981170 0.666924 13 1 0 -1.303185 1.295754 0.935398 14 1 0 -1.343229 1.468753 -0.818342 15 1 0 3.137255 -1.992897 -0.382754 16 1 0 -3.611910 -1.393980 0.773300 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2154474 0.5661733 0.5102935 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3993076334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270815275 A.U. after 12 cycles Convg = 0.5449D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000631465 RMS 0.000132363 Step number 26 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 9.91D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00004 0.00037 0.00181 0.00245 0.02116 Eigenvalues --- 0.03047 0.03948 0.04005 0.04044 0.04281 Eigenvalues --- 0.04864 0.05244 0.05423 0.08450 0.09666 Eigenvalues --- 0.12890 0.13141 0.15489 0.17426 0.18378 Eigenvalues --- 0.21935 0.22517 0.23279 0.24499 0.25655 Eigenvalues --- 0.25872 0.26988 0.31629 0.33470 0.33914 Eigenvalues --- 0.34234 0.34601 0.35203 0.36216 0.41220 Eigenvalues --- 0.46171 0.63017 0.76747 0.85868 0.93652 Eigenvalues --- 0.95187 1.012581000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.13933 -0.07045 -0.07961 0.03113 0.01206 DIIS coeff's: 0.15274 -0.24662 0.06143 Cosine: 0.671 > 0.500 Length: 1.789 GDIIS step was calculated using 8 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03482002 RMS(Int)= 0.00102718 Iteration 2 RMS(Cart)= 0.00124141 RMS(Int)= 0.00001414 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93065 0.00042 0.00070 0.00159 0.00229 2.93294 R2 2.27541 -0.00014 0.00001 -0.00025 -0.00024 2.27517 R3 2.56017 -0.00063 -0.00072 -0.00103 -0.00175 2.55842 R4 2.28537 0.00011 -0.00010 0.00004 -0.00006 2.28531 R5 2.86244 -0.00012 0.00006 -0.00041 -0.00035 2.86209 R6 2.28590 -0.00023 -0.00027 -0.00009 -0.00035 2.28555 R7 2.85919 0.00008 0.00012 -0.00058 -0.00047 2.85873 R8 2.57037 -0.00005 0.00041 0.00007 0.00048 2.57085 R9 2.89890 -0.00021 0.00070 -0.00105 -0.00035 2.89856 R10 2.07494 0.00010 0.00018 0.00009 0.00028 2.07522 R11 2.07364 0.00004 -0.00000 0.00052 0.00051 2.07415 R12 2.07202 0.00006 0.00024 0.00012 0.00036 2.07238 R13 2.06245 0.00007 -0.00055 0.00020 -0.00034 2.06211 R14 1.84576 -0.00008 0.00003 -0.00003 -0.00001 1.84575 R15 1.84395 0.00009 0.00015 0.00001 0.00016 1.84411 A1 2.16237 0.00004 -0.00026 0.00005 -0.00022 2.16215 A2 1.95187 -0.00027 -0.00079 -0.00043 -0.00122 1.95065 A3 2.16894 0.00023 0.00105 0.00039 0.00144 2.17038 A4 2.05764 -0.00000 -0.00012 0.00033 0.00022 2.05785 A5 2.05999 -0.00008 -0.00004 -0.00043 -0.00047 2.05951 A6 2.16552 0.00008 0.00016 0.00010 0.00026 2.16579 A7 2.19709 -0.00015 0.00145 0.00020 0.00166 2.19875 A8 2.13593 -0.00009 -0.00093 0.00089 -0.00003 2.13590 A9 1.95008 0.00024 -0.00058 -0.00108 -0.00164 1.94843 A10 1.95582 0.00002 0.00020 0.00016 0.00036 1.95617 A11 1.89325 -0.00002 -0.00001 0.00064 0.00063 1.89387 A12 1.89175 -0.00003 -0.00024 -0.00092 -0.00116 1.89059 A13 1.94557 0.00005 0.00012 0.00095 0.00108 1.94665 A14 1.93883 0.00005 -0.00031 -0.00045 -0.00075 1.93807 A15 1.83364 -0.00007 0.00022 -0.00044 -0.00021 1.83342 A16 1.97350 -0.00001 -0.00190 -0.00215 -0.00406 1.96944 A17 1.88882 0.00007 0.00137 0.00183 0.00312 1.89195 A18 1.87914 0.00000 0.00043 0.00037 0.00082 1.87996 A19 1.90556 0.00002 -0.00180 -0.00005 -0.00187 1.90369 A20 1.93990 0.00003 0.00068 0.00019 0.00089 1.94080 A21 1.87362 -0.00011 0.00150 -0.00004 0.00146 1.87508 A22 1.86198 0.00002 -0.00062 0.00130 0.00068 1.86267 A23 1.84970 0.00009 0.00101 -0.00023 0.00078 1.85048 D1 0.00443 0.00013 0.01900 0.00118 0.02017 0.02460 D2 -3.12823 0.00008 0.01918 0.00043 0.01961 -3.10861 D3 -3.13428 -0.00006 0.01970 -0.00388 0.01582 -3.11846 D4 0.01625 -0.00011 0.01988 -0.00462 0.01526 0.03151 D5 -3.14113 0.00007 -0.00079 0.00212 0.00133 -3.13980 D6 0.00336 -0.00012 -0.00009 -0.00295 -0.00304 0.00032 D7 -3.10187 0.00004 0.00209 0.00712 0.00921 -3.09266 D8 -0.94651 0.00010 0.00238 0.00889 0.01126 -0.93525 D9 1.03554 -0.00001 0.00251 0.00823 0.01074 1.04628 D10 0.04925 -0.00002 0.00229 0.00633 0.00862 0.05787 D11 2.20461 0.00004 0.00258 0.00809 0.01067 2.21528 D12 -2.09652 -0.00006 0.00271 0.00744 0.01015 -2.08637 D13 -2.23195 0.00003 0.05898 0.01859 0.07757 -2.15439 D14 1.93803 -0.00004 0.06158 0.01876 0.08036 2.01839 D15 -0.08209 0.00005 0.05895 0.01768 0.07662 -0.00547 D16 0.92409 0.00006 0.05981 0.01844 0.07824 1.00233 D17 -1.18912 -0.00001 0.06241 0.01861 0.08103 -1.10808 D18 3.07395 0.00008 0.05978 0.01752 0.07729 -3.13194 D19 -0.00734 0.00014 -0.00068 0.00340 0.00272 -0.00462 D20 3.12040 0.00011 -0.00146 0.00354 0.00209 3.12248 D21 -3.06293 -0.00004 0.00232 -0.00457 -0.00228 -3.06522 D22 -0.95923 0.00006 0.00140 -0.00370 -0.00228 -0.96151 D23 1.10438 -0.00005 0.00254 -0.00366 -0.00112 1.10326 D24 1.09458 -0.00007 0.00210 -0.00619 -0.00413 1.09046 D25 -3.08490 0.00003 0.00117 -0.00532 -0.00412 -3.08902 D26 -1.02129 -0.00008 0.00231 -0.00528 -0.00296 -1.02425 D27 -0.94401 -0.00004 0.00194 -0.00597 -0.00406 -0.94807 D28 1.15969 0.00006 0.00102 -0.00509 -0.00405 1.15563 D29 -3.05989 -0.00005 0.00216 -0.00506 -0.00290 -3.06278 Item Value Threshold Converged? Maximum Force 0.000631 0.002500 YES RMS Force 0.000132 0.001667 YES Maximum Displacement 0.147595 0.010000 NO RMS Displacement 0.034858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552044 0.000000 3 C 5.164595 3.879882 0.000000 4 O 1.203970 2.437590 6.259459 0.000000 5 O 6.115568 4.831007 1.209461 7.204220 0.000000 6 O 2.372389 1.209332 4.301002 2.790215 5.181985 7 C 2.628675 1.514551 2.538221 3.750898 3.525048 8 C 3.967405 2.528456 1.512772 4.963435 2.429212 9 O 1.353858 2.408316 5.173369 2.263206 6.091404 10 O 5.389688 4.290358 1.360438 6.509463 2.252955 11 H 2.825930 2.134457 2.835908 3.985269 3.570502 12 H 2.869253 2.131614 2.766447 4.003703 3.882357 13 H 4.220671 2.727309 2.130371 5.080270 3.086191 14 H 4.272224 2.820757 2.117494 5.164159 2.556068 15 H 1.883595 3.245784 6.140128 2.315047 7.046727 16 H 6.292350 5.226938 1.880440 7.434165 2.279025 6 7 8 9 10 6 O 0.000000 7 C 2.410305 0.000000 8 C 2.801466 1.533850 0.000000 9 O 3.503483 2.766559 4.290062 0.000000 10 O 4.857507 2.912683 2.378438 5.221063 0.000000 11 H 3.130081 1.098157 2.189799 2.603187 3.313556 12 H 3.091319 1.097593 2.183218 2.714146 2.590675 13 H 2.668793 2.157474 1.096655 4.743446 2.660730 14 H 2.840111 2.180363 1.091219 4.726981 3.288505 15 H 4.234098 3.741916 5.262339 0.976731 6.138945 16 H 5.802738 3.801448 3.206260 6.022021 0.975860 11 12 13 14 15 11 H 0.000000 12 H 1.742560 0.000000 13 H 3.082316 2.548418 0.000000 14 H 2.536603 3.091388 1.763657 0.000000 15 H 3.534262 3.635896 5.684602 5.670349 0.000000 16 H 4.043710 3.479000 3.525637 3.985419 6.917768 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493606 -0.258540 -0.052960 2 6 0 1.173873 0.550098 0.062148 3 6 0 -2.664524 -0.000634 -0.067797 4 8 0 3.589149 0.221732 0.083672 5 8 0 -3.551404 0.176198 -0.870896 6 8 0 1.254498 1.737345 0.277622 7 6 0 -0.134092 -0.197952 -0.091180 8 6 0 -1.346049 0.739664 -0.022378 9 8 0 2.260201 -1.564525 -0.322878 10 8 0 -2.763800 -0.910629 0.938605 11 1 0 -0.108432 -0.754779 -1.037349 12 1 0 -0.185636 -0.966680 0.690555 13 1 0 -1.302982 1.313053 0.911444 14 1 0 -1.338557 1.455329 -0.846105 15 1 0 3.132530 -2.000486 -0.377508 16 1 0 -3.642960 -1.323220 0.842964 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1985431 0.5644253 0.5122861 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3048667789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270814039 A.U. after 13 cycles Convg = 0.2875D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000434191 RMS 0.000123971 Step number 27 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.33D-01 RLast= 1.98D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00004 0.00069 0.00195 0.00244 0.01899 Eigenvalues --- 0.02750 0.03946 0.04014 0.04075 0.04318 Eigenvalues --- 0.04838 0.05281 0.05623 0.08744 0.09625 Eigenvalues --- 0.12863 0.13343 0.15243 0.17391 0.18888 Eigenvalues --- 0.21777 0.22499 0.23159 0.24425 0.25394 Eigenvalues --- 0.25952 0.26871 0.31041 0.32761 0.34056 Eigenvalues --- 0.34189 0.34630 0.35180 0.36127 0.40757 Eigenvalues --- 0.46422 0.62374 0.76608 0.86015 0.93978 Eigenvalues --- 0.95234 1.008551000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.39774 0.81693 -0.26433 -0.01116 0.05376 DIIS coeff's: -0.02127 0.00691 0.02142 Cosine: 0.906 > 0.500 Length: 1.362 GDIIS step was calculated using 8 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03181846 RMS(Int)= 0.00070082 Iteration 2 RMS(Cart)= 0.00090803 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93294 0.00001 -0.00109 -0.00019 -0.00128 2.93166 R2 2.27517 -0.00002 0.00007 -0.00018 -0.00010 2.27507 R3 2.55842 0.00002 0.00033 0.00032 0.00065 2.55908 R4 2.28531 -0.00006 0.00016 0.00009 0.00024 2.28555 R5 2.86209 0.00002 -0.00012 -0.00039 -0.00051 2.86157 R6 2.28555 0.00015 0.00005 0.00001 0.00006 2.28561 R7 2.85873 -0.00002 0.00062 -0.00017 0.00045 2.85918 R8 2.57085 -0.00021 -0.00052 -0.00030 -0.00082 2.57004 R9 2.89856 0.00002 -0.00005 -0.00043 -0.00049 2.89807 R10 2.07522 -0.00007 -0.00014 0.00021 0.00007 2.07528 R11 2.07415 0.00009 -0.00003 -0.00005 -0.00008 2.07407 R12 2.07238 -0.00027 -0.00035 -0.00008 -0.00043 2.07195 R13 2.06211 0.00018 0.00052 0.00023 0.00075 2.06286 R14 1.84575 -0.00004 -0.00022 -0.00032 -0.00054 1.84521 R15 1.84411 -0.00004 -0.00013 -0.00023 -0.00035 1.84375 A1 2.16215 -0.00000 0.00001 0.00046 0.00047 2.16262 A2 1.95065 0.00005 0.00008 -0.00044 -0.00036 1.95029 A3 2.17038 -0.00005 -0.00009 -0.00002 -0.00011 2.17027 A4 2.05785 -0.00001 -0.00025 -0.00012 -0.00036 2.05749 A5 2.05951 0.00003 0.00025 0.00003 0.00028 2.05979 A6 2.16579 -0.00002 -0.00000 0.00010 0.00010 2.16589 A7 2.19875 -0.00011 -0.00217 -0.00053 -0.00271 2.19604 A8 2.13590 0.00017 -0.00044 0.00017 -0.00027 2.13562 A9 1.94843 -0.00005 0.00268 0.00036 0.00303 1.95147 A10 1.95617 0.00001 -0.00011 0.00031 0.00020 1.95637 A11 1.89387 -0.00001 0.00034 -0.00065 -0.00031 1.89357 A12 1.89059 -0.00000 -0.00002 0.00064 0.00063 1.89122 A13 1.94665 0.00003 -0.00017 -0.00001 -0.00018 1.94647 A14 1.93807 -0.00001 0.00062 0.00044 0.00107 1.93914 A15 1.83342 -0.00002 -0.00070 -0.00081 -0.00151 1.83191 A16 1.96944 -0.00043 0.00433 -0.00107 0.00328 1.97272 A17 1.89195 0.00013 -0.00168 0.00147 -0.00017 1.89178 A18 1.87996 0.00025 -0.00127 0.00051 -0.00073 1.87923 A19 1.90369 0.00021 0.00184 0.00076 0.00258 1.90627 A20 1.94080 -0.00010 -0.00065 -0.00090 -0.00155 1.93925 A21 1.87508 -0.00003 -0.00310 -0.00070 -0.00379 1.87129 A22 1.86267 0.00005 -0.00075 0.00035 -0.00039 1.86227 A23 1.85048 -0.00001 0.00004 0.00013 0.00017 1.85065 D1 0.02460 -0.00005 -0.01642 0.00941 -0.00702 0.01759 D2 -3.10861 -0.00004 -0.01668 0.00764 -0.00904 -3.11765 D3 -3.11846 0.00000 -0.01280 0.00578 -0.00703 -3.12548 D4 0.03151 0.00001 -0.01306 0.00401 -0.00905 0.02246 D5 -3.13980 -0.00003 -0.00132 0.00109 -0.00023 -3.14003 D6 0.00032 0.00002 0.00232 -0.00256 -0.00024 0.00008 D7 -3.09266 -0.00005 -0.00025 -0.00575 -0.00600 -3.09866 D8 -0.93525 -0.00002 -0.00030 -0.00601 -0.00630 -0.94155 D9 1.04628 -0.00004 -0.00095 -0.00696 -0.00791 1.03837 D10 0.05787 -0.00004 -0.00052 -0.00763 -0.00815 0.04971 D11 2.21528 -0.00001 -0.00057 -0.00789 -0.00846 2.20682 D12 -2.08637 -0.00003 -0.00122 -0.00884 -0.01007 -2.09644 D13 -2.15439 0.00023 -0.06453 0.00369 -0.06082 -2.21521 D14 2.01839 0.00015 -0.06846 0.00241 -0.06608 1.95231 D15 -0.00547 -0.00000 -0.06338 0.00220 -0.06116 -0.06664 D16 1.00233 -0.00015 -0.06838 0.00334 -0.06503 0.93730 D17 -1.10808 -0.00023 -0.07231 0.00205 -0.07028 -1.17836 D18 -3.13194 -0.00039 -0.06723 0.00185 -0.06537 3.08587 D19 -0.00462 0.00001 -0.00191 0.00387 0.00196 -0.00267 D20 3.12248 0.00037 0.00176 0.00420 0.00596 3.12845 D21 -3.06522 -0.00005 -0.00198 -0.01098 -0.01295 -3.07816 D22 -0.96151 -0.00002 0.00008 -0.00928 -0.00921 -0.97072 D23 1.10326 0.00001 -0.00298 -0.01022 -0.01319 1.09008 D24 1.09046 -0.00006 -0.00222 -0.01036 -0.01257 1.07789 D25 -3.08902 -0.00003 -0.00016 -0.00866 -0.00884 -3.09785 D26 -1.02425 -0.00000 -0.00322 -0.00960 -0.01281 -1.03706 D27 -0.94807 -0.00005 -0.00163 -0.00962 -0.01125 -0.95932 D28 1.15563 -0.00002 0.00042 -0.00793 -0.00751 1.14812 D29 -3.06278 0.00001 -0.00263 -0.00886 -0.01149 -3.07427 Item Value Threshold Converged? Maximum Force 0.000434 0.002500 YES RMS Force 0.000124 0.001667 YES Maximum Displacement 0.120342 0.010000 NO RMS Displacement 0.031825 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551367 0.000000 3 C 5.166743 3.882023 0.000000 4 O 1.203916 2.437226 6.261751 0.000000 5 O 6.136144 4.841389 1.209491 7.219421 0.000000 6 O 2.371634 1.209459 4.302668 2.789609 5.176909 7 C 2.628082 1.514280 2.540963 3.750500 3.545964 8 C 3.966714 2.528188 1.513011 4.962821 2.427803 9 O 1.354205 2.407725 5.175353 2.263403 6.126366 10 O 5.365406 4.281007 1.360005 6.494374 2.252427 11 H 2.827825 2.134021 2.833566 3.984820 3.603925 12 H 2.865975 2.131808 2.775618 4.003407 3.910046 13 H 4.223789 2.733412 2.130289 5.086202 3.064753 14 H 4.267757 2.813476 2.117449 5.156188 2.553879 15 H 1.883424 3.244761 6.141965 2.314807 7.082945 16 H 6.273089 5.220119 1.880045 7.422250 2.278448 6 7 8 9 10 6 O 0.000000 7 C 2.410229 0.000000 8 C 2.801269 1.533593 0.000000 9 O 3.503086 2.765631 4.289434 0.000000 10 O 4.869462 2.886446 2.380728 5.172969 0.000000 11 H 3.127582 1.098193 2.189472 2.610476 3.257081 12 H 3.094595 1.097548 2.183723 2.703463 2.568041 13 H 2.679990 2.158981 1.096428 4.741563 2.694729 14 H 2.826055 2.179324 1.091618 4.729531 3.289323 15 H 4.233192 3.740739 5.261385 0.976445 6.089699 16 H 5.812765 3.782912 3.207804 5.982650 0.975672 11 12 13 14 15 11 H 0.000000 12 H 1.741541 0.000000 13 H 3.083390 2.548243 0.000000 14 H 2.539606 3.091549 1.761340 0.000000 15 H 3.540133 3.626265 5.682761 5.672061 0.000000 16 H 3.997084 3.467687 3.551009 3.985300 6.876539 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493293 -0.254857 -0.057592 2 6 0 1.173903 0.551545 0.067566 3 6 0 -2.667011 0.002991 -0.061144 4 8 0 3.589382 0.226698 0.069314 5 8 0 -3.574497 0.241380 -0.824368 6 8 0 1.254826 1.737897 0.288498 7 6 0 -0.133979 -0.196076 -0.085900 8 6 0 -1.346485 0.738815 0.001920 9 8 0 2.259112 -1.561738 -0.324221 10 8 0 -2.740494 -0.984076 0.871546 11 1 0 -0.113785 -0.741320 -1.038964 12 1 0 -0.179214 -0.975481 0.685522 13 1 0 -1.305426 1.295543 0.945596 14 1 0 -1.336853 1.472207 -0.806580 15 1 0 3.131387 -1.996232 -0.385824 16 1 0 -3.621057 -1.390514 0.764997 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2093695 0.5661555 0.5106017 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.4056645288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270821197 A.U. after 13 cycles Convg = 0.3015D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000313450 RMS 0.000083873 Step number 28 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.40D-01 RLast= 1.65D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00005 0.00072 0.00205 0.00237 0.02217 Eigenvalues --- 0.03167 0.03893 0.04012 0.04112 0.04160 Eigenvalues --- 0.05182 0.05326 0.05609 0.08561 0.09653 Eigenvalues --- 0.12929 0.13428 0.15638 0.17403 0.18538 Eigenvalues --- 0.21797 0.22511 0.23034 0.24561 0.25654 Eigenvalues --- 0.25960 0.26946 0.31187 0.33917 0.34002 Eigenvalues --- 0.34449 0.34653 0.35520 0.37400 0.41574 Eigenvalues --- 0.45340 0.62243 0.76737 0.86084 0.94113 Eigenvalues --- 0.95486 1.019041000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.73231 0.27790 0.04513 -0.06430 0.06226 DIIS coeff's: 0.03825 -0.03593 -0.00244 -0.03659 -0.01658 Cosine: 0.827 > 0.500 Length: 2.474 GDIIS step was calculated using 10 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01791104 RMS(Int)= 0.00027404 Iteration 2 RMS(Cart)= 0.00033759 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93166 0.00031 0.00058 0.00040 0.00098 2.93264 R2 2.27507 0.00007 0.00000 0.00007 0.00007 2.27514 R3 2.55908 -0.00015 -0.00049 -0.00005 -0.00054 2.55854 R4 2.28555 -0.00004 -0.00009 -0.00010 -0.00018 2.28537 R5 2.86157 0.00007 0.00012 0.00017 0.00029 2.86186 R6 2.28561 0.00016 0.00002 0.00004 0.00006 2.28567 R7 2.85918 -0.00004 -0.00048 0.00021 -0.00027 2.85891 R8 2.57004 -0.00005 0.00034 -0.00006 0.00027 2.57031 R9 2.89807 -0.00003 0.00020 0.00014 0.00034 2.89841 R10 2.07528 -0.00003 0.00004 -0.00005 -0.00001 2.07528 R11 2.07407 -0.00001 0.00008 -0.00007 0.00001 2.07408 R12 2.07195 0.00007 0.00016 -0.00002 0.00014 2.07209 R13 2.06286 -0.00005 -0.00038 -0.00002 -0.00040 2.06246 R14 1.84521 0.00022 0.00020 0.00013 0.00033 1.84554 R15 1.84375 0.00016 0.00006 0.00017 0.00024 1.84399 A1 2.16262 -0.00005 -0.00021 -0.00010 -0.00031 2.16232 A2 1.95029 0.00017 0.00034 0.00003 0.00037 1.95066 A3 2.17027 -0.00012 -0.00013 0.00007 -0.00006 2.17021 A4 2.05749 0.00004 0.00032 -0.00012 0.00020 2.05769 A5 2.05979 0.00003 -0.00021 0.00013 -0.00007 2.05972 A6 2.16589 -0.00007 -0.00012 -0.00002 -0.00014 2.16574 A7 2.19604 0.00011 0.00143 0.00035 0.00177 2.19782 A8 2.13562 0.00014 0.00055 -0.00026 0.00029 2.13591 A9 1.95147 -0.00025 -0.00198 -0.00009 -0.00207 1.94939 A10 1.95637 -0.00003 -0.00012 0.00008 -0.00004 1.95633 A11 1.89357 -0.00001 -0.00004 -0.00013 -0.00017 1.89339 A12 1.89122 0.00003 -0.00010 0.00009 -0.00001 1.89121 A13 1.94647 0.00002 -0.00001 0.00011 0.00010 1.94657 A14 1.93914 -0.00001 -0.00051 0.00009 -0.00043 1.93871 A15 1.83191 -0.00000 0.00085 -0.00026 0.00059 1.83250 A16 1.97272 -0.00007 -0.00254 -0.00055 -0.00311 1.96961 A17 1.89178 -0.00001 0.00061 0.00019 0.00074 1.89252 A18 1.87923 0.00001 0.00059 0.00021 0.00077 1.88000 A19 1.90627 0.00001 -0.00131 0.00016 -0.00115 1.90512 A20 1.93925 0.00005 0.00072 -0.00024 0.00049 1.93973 A21 1.87129 0.00002 0.00233 0.00028 0.00259 1.87388 A22 1.86227 0.00011 0.00058 -0.00007 0.00051 1.86279 A23 1.85065 -0.00011 -0.00030 0.00011 -0.00019 1.85046 D1 0.01759 -0.00006 -0.00191 -0.00179 -0.00370 0.01389 D2 -3.11765 -0.00000 -0.00083 -0.00089 -0.00172 -3.11937 D3 -3.12548 0.00000 -0.00174 -0.00098 -0.00272 -3.12820 D4 0.02246 0.00006 -0.00066 -0.00008 -0.00074 0.02172 D5 -3.14003 -0.00004 -0.00000 -0.00050 -0.00051 -3.14054 D6 0.00008 0.00003 0.00017 0.00031 0.00048 0.00056 D7 -3.09866 -0.00003 0.00204 -0.00086 0.00118 -3.09748 D8 -0.94155 -0.00003 0.00192 -0.00075 0.00116 -0.94039 D9 1.03837 -0.00003 0.00284 -0.00108 0.00176 1.04013 D10 0.04971 0.00003 0.00320 0.00010 0.00329 0.05301 D11 2.20682 0.00003 0.00307 0.00020 0.00327 2.21009 D12 -2.09644 0.00004 0.00400 -0.00013 0.00387 -2.09257 D13 -2.21521 -0.00005 0.04009 0.00239 0.04247 -2.17274 D14 1.95231 -0.00001 0.04300 0.00241 0.04542 1.99773 D15 -0.06664 -0.00003 0.03973 0.00188 0.04160 -0.02504 D16 0.93730 0.00004 0.04081 0.00248 0.04329 0.98058 D17 -1.17836 0.00009 0.04371 0.00250 0.04623 -1.13213 D18 3.08587 0.00006 0.04045 0.00197 0.04241 3.12828 D19 -0.00267 0.00005 -0.00088 0.00155 0.00066 -0.00201 D20 3.12845 -0.00003 -0.00157 0.00146 -0.00011 3.12834 D21 -3.07816 0.00001 0.00522 -0.00184 0.00337 -3.07479 D22 -0.97072 -0.00004 0.00330 -0.00185 0.00146 -0.96926 D23 1.09008 0.00001 0.00578 -0.00155 0.00422 1.09430 D24 1.07789 0.00003 0.00538 -0.00182 0.00355 1.08144 D25 -3.09785 -0.00002 0.00345 -0.00183 0.00164 -3.09621 D26 -1.03706 0.00003 0.00593 -0.00153 0.00440 -1.03266 D27 -0.95932 0.00002 0.00464 -0.00161 0.00302 -0.95630 D28 1.14812 -0.00003 0.00272 -0.00162 0.00111 1.14923 D29 -3.07427 0.00003 0.00520 -0.00132 0.00387 -3.07040 Item Value Threshold Converged? Maximum Force 0.000313 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.077134 0.010000 NO RMS Displacement 0.017913 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551886 0.000000 3 C 5.164759 3.880333 0.000000 4 O 1.203955 2.437536 6.259973 0.000000 5 O 6.120812 4.832785 1.209523 7.206750 0.000000 6 O 2.372163 1.209364 4.301854 2.789981 5.178537 7 C 2.628600 1.514431 2.538376 3.750940 3.530821 8 C 3.967398 2.528427 1.512869 4.963345 2.428784 9 O 1.353921 2.408241 5.173027 2.263147 6.102932 10 O 5.380978 4.288154 1.360149 6.506253 2.252762 11 H 2.827595 2.134022 2.832016 3.984332 3.577807 12 H 2.867139 2.131936 2.770633 4.004785 3.892802 13 H 4.223231 2.731971 2.130764 5.085528 3.079979 14 H 4.269827 2.815911 2.117743 5.158382 2.555487 15 H 1.883649 3.245636 6.139720 2.315016 7.058355 16 H 6.283697 5.224428 1.880131 7.430350 2.278749 6 7 8 9 10 6 O 0.000000 7 C 2.410195 0.000000 8 C 2.801344 1.533771 0.000000 9 O 3.503458 2.766491 4.290414 0.000000 10 O 4.864603 2.902598 2.379060 5.199996 0.000000 11 H 3.128312 1.098189 2.189701 2.610638 3.289866 12 H 3.093434 1.097556 2.183579 2.705425 2.583344 13 H 2.677114 2.158345 1.096502 4.741615 2.672665 14 H 2.830787 2.179673 1.091408 4.730653 3.289007 15 H 4.233974 3.741795 5.262556 0.976617 6.117838 16 H 5.808571 3.792778 3.206657 6.001959 0.975797 11 12 13 14 15 11 H 0.000000 12 H 1.741938 0.000000 13 H 3.082998 2.547543 0.000000 14 H 2.538616 3.091442 1.762911 0.000000 15 H 3.540254 3.628604 5.683148 5.673311 0.000000 16 H 4.020869 3.474635 3.535658 3.985628 6.897135 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493055 -0.257568 -0.055909 2 6 0 1.173900 0.550798 0.065433 3 6 0 -2.665177 0.001827 -0.065351 4 8 0 3.589396 0.223781 0.069976 5 8 0 -3.557575 0.204871 -0.856139 6 8 0 1.255463 1.737102 0.285867 7 6 0 -0.134621 -0.195936 -0.088389 8 6 0 -1.346364 0.740751 -0.006215 9 8 0 2.258397 -1.564791 -0.318977 10 8 0 -2.756173 -0.943026 0.908805 11 1 0 -0.112839 -0.744245 -1.039653 12 1 0 -0.182634 -0.972364 0.685873 13 1 0 -1.304794 1.301062 0.935401 14 1 0 -1.336868 1.468837 -0.819216 15 1 0 3.130406 -2.000452 -0.378818 16 1 0 -3.634096 -1.355559 0.802746 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2007174 0.5653439 0.5116847 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3568363301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270823700 A.U. after 12 cycles Convg = 0.4168D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000216733 RMS 0.000055978 Step number 29 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.82D+01 RLast= 1.08D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00005 0.00064 0.00202 0.00243 0.02228 Eigenvalues --- 0.03075 0.03917 0.04016 0.04141 0.04217 Eigenvalues --- 0.05166 0.05290 0.05680 0.08585 0.09639 Eigenvalues --- 0.12943 0.13388 0.15336 0.17397 0.18495 Eigenvalues --- 0.21669 0.22494 0.22785 0.24361 0.25475 Eigenvalues --- 0.25996 0.26948 0.30637 0.33260 0.34008 Eigenvalues --- 0.34331 0.34540 0.34667 0.36061 0.41303 Eigenvalues --- 0.45009 0.61907 0.76756 0.85675 0.93965 Eigenvalues --- 0.95139 1.014391000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.03489 0.17497 -0.23373 -0.06325 0.00417 DIIS coeff's: 0.00105 0.04831 -0.00953 -0.04386 0.01940 DIIS coeff's: 0.06758 Cosine: 0.860 > 0.500 Length: 4.588 GDIIS step was calculated using 11 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.03304029 RMS(Int)= 0.00089200 Iteration 2 RMS(Cart)= 0.00111960 RMS(Int)= 0.00001627 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001626 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93264 0.00008 -0.00003 0.00024 0.00021 2.93285 R2 2.27514 0.00002 -0.00002 0.00007 0.00005 2.27519 R3 2.55854 -0.00001 0.00003 -0.00009 -0.00006 2.55848 R4 2.28537 -0.00003 0.00011 -0.00004 0.00007 2.28544 R5 2.86186 0.00003 -0.00010 0.00006 -0.00004 2.86182 R6 2.28567 0.00008 0.00004 0.00004 0.00007 2.28574 R7 2.85891 -0.00002 0.00047 0.00010 0.00057 2.85948 R8 2.57031 -0.00006 -0.00044 -0.00001 -0.00045 2.56986 R9 2.89841 0.00001 -0.00105 0.00017 -0.00088 2.89753 R10 2.07528 -0.00002 -0.00007 -0.00002 -0.00009 2.07518 R11 2.07408 0.00004 0.00002 -0.00003 -0.00000 2.07408 R12 2.07209 -0.00011 -0.00012 -0.00008 -0.00020 2.07189 R13 2.06246 0.00006 0.00072 -0.00004 0.00068 2.06314 R14 1.84554 0.00006 0.00002 0.00004 0.00006 1.84560 R15 1.84399 0.00004 0.00009 0.00004 0.00013 1.84412 A1 2.16232 -0.00002 0.00009 -0.00015 -0.00006 2.16225 A2 1.95066 0.00004 0.00006 0.00013 0.00019 1.95085 A3 2.17021 -0.00001 -0.00015 0.00002 -0.00013 2.17008 A4 2.05769 0.00002 -0.00009 -0.00001 -0.00011 2.05758 A5 2.05972 -0.00001 0.00001 -0.00000 0.00001 2.05973 A6 2.16574 -0.00001 0.00009 0.00002 0.00011 2.16585 A7 2.19782 -0.00002 -0.00246 -0.00000 -0.00247 2.19534 A8 2.13591 0.00013 0.00026 -0.00003 0.00022 2.13614 A9 1.94939 -0.00010 0.00224 0.00004 0.00227 1.95166 A10 1.95633 -0.00001 0.00000 -0.00006 -0.00006 1.95627 A11 1.89339 0.00001 -0.00017 0.00016 -0.00000 1.89339 A12 1.89121 -0.00001 0.00023 -0.00007 0.00016 1.89137 A13 1.94657 -0.00001 0.00021 -0.00015 0.00006 1.94664 A14 1.93871 0.00000 0.00084 0.00002 0.00086 1.93957 A15 1.83250 0.00001 -0.00121 0.00011 -0.00109 1.83141 A16 1.96961 -0.00022 0.00438 -0.00031 0.00410 1.97371 A17 1.89252 0.00006 -0.00185 0.00004 -0.00172 1.89080 A18 1.88000 0.00011 -0.00104 0.00015 -0.00087 1.87913 A19 1.90512 0.00009 0.00241 0.00007 0.00248 1.90760 A20 1.93973 -0.00003 -0.00065 -0.00014 -0.00079 1.93894 A21 1.87388 -0.00000 -0.00392 0.00022 -0.00368 1.87021 A22 1.86279 0.00002 0.00015 -0.00006 0.00009 1.86288 A23 1.85046 -0.00002 -0.00045 0.00005 -0.00039 1.85006 D1 0.01389 0.00001 -0.00018 0.00097 0.00080 0.01469 D2 -3.11937 -0.00001 -0.00062 0.00038 -0.00023 -3.11961 D3 -3.12820 0.00000 -0.00027 0.00118 0.00091 -3.12729 D4 0.02172 -0.00001 -0.00071 0.00059 -0.00012 0.02160 D5 -3.14054 -0.00000 -0.00020 -0.00011 -0.00030 -3.14084 D6 0.00056 -0.00000 -0.00030 0.00011 -0.00019 0.00037 D7 -3.09748 -0.00001 -0.00452 -0.00011 -0.00463 -3.10210 D8 -0.94039 -0.00001 -0.00436 -0.00023 -0.00459 -0.94498 D9 1.04013 0.00000 -0.00574 -0.00005 -0.00579 1.03434 D10 0.05301 -0.00002 -0.00499 -0.00074 -0.00573 0.04728 D11 2.21009 -0.00002 -0.00483 -0.00086 -0.00569 2.20440 D12 -2.09257 -0.00001 -0.00621 -0.00068 -0.00689 -2.09946 D13 -2.17274 0.00008 -0.07652 0.00109 -0.07541 -2.24815 D14 1.99773 0.00007 -0.08114 0.00118 -0.08000 1.91774 D15 -0.02504 -0.00002 -0.07519 0.00082 -0.07434 -0.09938 D16 0.98058 -0.00006 -0.07815 0.00093 -0.07720 0.90338 D17 -1.13213 -0.00007 -0.08277 0.00102 -0.08178 -1.21391 D18 3.12828 -0.00016 -0.07681 0.00066 -0.07613 3.05215 D19 -0.00201 -0.00000 0.00071 0.00037 0.00108 -0.00093 D20 3.12834 0.00013 0.00226 0.00052 0.00278 3.13111 D21 -3.07479 -0.00000 -0.00742 0.00044 -0.00695 -3.08175 D22 -0.96926 -0.00001 -0.00502 0.00034 -0.00471 -0.97397 D23 1.09430 0.00002 -0.00873 0.00057 -0.00816 1.08614 D24 1.08144 -0.00001 -0.00736 0.00038 -0.00695 1.07449 D25 -3.09621 -0.00002 -0.00496 0.00028 -0.00470 -3.10092 D26 -1.03266 0.00001 -0.00867 0.00051 -0.00815 -1.04081 D27 -0.95630 -0.00002 -0.00652 0.00032 -0.00617 -0.96248 D28 1.14923 -0.00003 -0.00412 0.00023 -0.00393 1.14530 D29 -3.07040 0.00001 -0.00784 0.00045 -0.00738 -3.07777 Item Value Threshold Converged? Maximum Force 0.000217 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.136731 0.010000 NO RMS Displacement 0.033024 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551999 0.000000 3 C 5.168055 3.882680 0.000000 4 O 1.203979 2.437619 6.262907 0.000000 5 O 6.148211 4.847641 1.209561 7.229120 0.000000 6 O 2.372219 1.209401 4.302999 2.789953 5.175894 7 C 2.628683 1.514409 2.541686 3.751013 3.556533 8 C 3.967124 2.527971 1.513169 4.963020 2.427580 9 O 1.353889 2.408469 5.177511 2.263062 6.145527 10 O 5.350458 4.273136 1.359911 6.483022 2.252720 11 H 2.829509 2.133963 2.833068 3.985801 3.622524 12 H 2.864863 2.132035 2.778256 4.003144 3.921745 13 H 4.225554 2.735733 2.129675 5.088499 3.053081 14 H 4.267638 2.811231 2.117622 5.154836 2.554412 15 H 1.883704 3.245895 6.144334 2.314964 7.103141 16 H 6.261174 5.214147 1.879707 7.413093 2.278398 6 7 8 9 10 6 O 0.000000 7 C 2.410274 0.000000 8 C 2.800994 1.533306 0.000000 9 O 3.503617 2.766836 4.290479 0.000000 10 O 4.871312 2.871033 2.380944 5.148786 0.000000 11 H 3.126810 1.098139 2.189295 2.614555 3.228020 12 H 3.095619 1.097554 2.183786 2.701172 2.553561 13 H 2.683821 2.159683 1.096396 4.742330 2.710238 14 H 2.821677 2.178962 1.091765 4.731848 3.288562 15 H 4.234126 3.742171 5.262646 0.976648 6.065016 16 H 5.814400 3.771810 3.207921 5.963113 0.975865 11 12 13 14 15 11 H 0.000000 12 H 1.741166 0.000000 13 H 3.083930 2.548385 0.000000 14 H 2.540593 3.091613 1.760728 0.000000 15 H 3.544118 3.624507 5.683836 5.674548 0.000000 16 H 3.973747 3.458731 3.562256 3.984539 6.856112 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493306 -0.253202 -0.058469 2 6 0 1.173186 0.553033 0.067894 3 6 0 -2.668365 0.003589 -0.057800 4 8 0 3.589245 0.229546 0.065787 5 8 0 -3.588021 0.267880 -0.797681 6 8 0 1.253716 1.739154 0.289892 7 6 0 -0.134606 -0.195195 -0.084646 8 6 0 -1.347292 0.738418 0.009088 9 8 0 2.260167 -1.560176 -0.323955 10 8 0 -2.725685 -1.016063 0.840188 11 1 0 -0.116180 -0.737386 -1.039423 12 1 0 -0.177195 -0.977462 0.684033 13 1 0 -1.307248 1.290477 0.955509 14 1 0 -1.337787 1.476791 -0.795067 15 1 0 3.132738 -1.994305 -0.387146 16 1 0 -3.607076 -1.420692 0.731848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2149822 0.5669961 0.5097752 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.4404079708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270811169 A.U. after 13 cycles Convg = 0.2982D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000279748 RMS 0.000081803 Step number 30 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.35D+00 RLast= 1.92D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00005 0.00065 0.00193 0.00259 0.02222 Eigenvalues --- 0.02840 0.03937 0.04014 0.04108 0.04403 Eigenvalues --- 0.05199 0.05318 0.05590 0.08691 0.09644 Eigenvalues --- 0.12945 0.13352 0.15333 0.17401 0.18548 Eigenvalues --- 0.21447 0.22438 0.22743 0.24429 0.25466 Eigenvalues --- 0.26166 0.26941 0.30287 0.32814 0.34004 Eigenvalues --- 0.34239 0.34492 0.34568 0.36007 0.41189 Eigenvalues --- 0.45210 0.61942 0.76760 0.85548 0.93950 Eigenvalues --- 0.95066 1.013971000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.92371 0.40481 -0.49928 0.31386 -0.04017 DIIS coeff's: 0.02394 -0.01319 -0.04344 0.01186 0.03596 DIIS coeff's: -0.11970 0.18162 -0.03245 -0.02777 -0.15035 DIIS coeff's: 0.05149 -0.02091 Cosine: 0.922 > 0.500 Length: 3.245 GDIIS step was calculated using 17 of the last 28 vectors. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.03601759 RMS(Int)= 0.00108681 Iteration 2 RMS(Cart)= 0.00135040 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93285 0.00004 0.00004 0.00001 0.00005 2.93290 R2 2.27519 0.00003 -0.00002 -0.00000 -0.00002 2.27517 R3 2.55848 0.00001 0.00001 -0.00001 0.00001 2.55849 R4 2.28544 0.00002 -0.00012 0.00001 -0.00012 2.28532 R5 2.86182 -0.00002 0.00012 -0.00000 0.00011 2.86193 R6 2.28574 -0.00003 -0.00002 0.00000 -0.00002 2.28572 R7 2.85948 0.00005 -0.00056 0.00003 -0.00054 2.85894 R8 2.56986 0.00002 0.00041 -0.00002 0.00040 2.57026 R9 2.89753 0.00004 0.00103 0.00006 0.00109 2.89861 R10 2.07518 0.00003 0.00010 0.00000 0.00011 2.07529 R11 2.07408 -0.00009 -0.00001 0.00000 -0.00001 2.07407 R12 2.07189 0.00017 0.00012 -0.00003 0.00010 2.07198 R13 2.06314 -0.00013 -0.00074 -0.00001 -0.00075 2.06238 R14 1.84560 0.00002 0.00003 0.00000 0.00003 1.84563 R15 1.84412 0.00002 -0.00005 -0.00000 -0.00005 1.84407 A1 2.16225 -0.00001 -0.00003 -0.00002 -0.00004 2.16221 A2 1.95085 0.00001 -0.00005 -0.00000 -0.00005 1.95080 A3 2.17008 -0.00001 0.00008 0.00002 0.00009 2.17017 A4 2.05758 -0.00002 0.00017 -0.00001 0.00016 2.05775 A5 2.05973 0.00001 -0.00003 -0.00001 -0.00004 2.05969 A6 2.16585 0.00001 -0.00014 0.00001 -0.00013 2.16572 A7 2.19534 0.00009 0.00280 -0.00001 0.00280 2.19814 A8 2.13614 -0.00014 -0.00008 0.00003 -0.00005 2.13609 A9 1.95166 0.00004 -0.00274 -0.00002 -0.00276 1.94890 A10 1.95627 0.00000 0.00002 -0.00000 0.00002 1.95629 A11 1.89339 -0.00000 -0.00004 0.00001 -0.00003 1.89336 A12 1.89137 0.00001 -0.00009 -0.00002 -0.00011 1.89126 A13 1.94664 -0.00001 -0.00019 -0.00004 -0.00023 1.94641 A14 1.93957 0.00000 -0.00084 -0.00001 -0.00084 1.93873 A15 1.83141 0.00000 0.00122 0.00006 0.00128 1.83269 A16 1.97371 0.00027 -0.00519 0.00003 -0.00520 1.96851 A17 1.89080 -0.00008 0.00216 0.00002 0.00210 1.89289 A18 1.87913 -0.00016 0.00125 -0.00005 0.00117 1.88030 A19 1.90760 -0.00014 -0.00250 -0.00002 -0.00251 1.90509 A20 1.93894 0.00006 0.00062 -0.00001 0.00061 1.93955 A21 1.87021 0.00003 0.00440 0.00004 0.00441 1.87462 A22 1.86288 -0.00001 0.00001 -0.00002 -0.00001 1.86287 A23 1.85006 -0.00000 0.00037 -0.00000 0.00037 1.85043 D1 0.01469 -0.00001 0.00147 0.00002 0.00149 0.01618 D2 -3.11961 0.00002 0.00226 0.00006 0.00233 -3.11728 D3 -3.12729 -0.00001 0.00145 -0.00003 0.00142 -3.12587 D4 0.02160 0.00002 0.00224 0.00001 0.00225 0.02386 D5 -3.14084 -0.00000 0.00012 0.00001 0.00013 -3.14071 D6 0.00037 0.00000 0.00010 -0.00004 0.00006 0.00043 D7 -3.10210 0.00001 0.00338 -0.00004 0.00333 -3.09877 D8 -0.94498 -0.00001 0.00312 -0.00009 0.00303 -0.94195 D9 1.03434 0.00000 0.00448 -0.00002 0.00446 1.03880 D10 0.04728 0.00004 0.00422 0.00000 0.00422 0.05151 D11 2.20440 0.00002 0.00397 -0.00004 0.00392 2.20833 D12 -2.09946 0.00003 0.00533 0.00003 0.00535 -2.09411 D13 -2.24815 -0.00015 0.08421 0.00005 0.08424 -2.16391 D14 1.91774 -0.00010 0.08924 0.00003 0.08931 2.00704 D15 -0.09938 -0.00001 0.08245 0.00001 0.08244 -0.01694 D16 0.90338 0.00014 0.08558 0.00005 0.08561 0.98900 D17 -1.21391 0.00019 0.09060 0.00004 0.09068 -1.12324 D18 3.05215 0.00028 0.08381 0.00002 0.08381 3.13596 D19 -0.00093 0.00005 -0.00019 0.00008 -0.00011 -0.00103 D20 3.13111 -0.00022 -0.00148 0.00008 -0.00140 3.12971 D21 -3.08175 0.00002 0.00651 -0.00001 0.00648 -3.07527 D22 -0.97397 0.00000 0.00393 0.00002 0.00397 -0.96999 D23 1.08614 -0.00001 0.00816 0.00004 0.00820 1.09434 D24 1.07449 0.00003 0.00669 0.00000 0.00667 1.08116 D25 -3.10092 0.00002 0.00410 0.00003 0.00417 -3.09675 D26 -1.04081 0.00000 0.00834 0.00006 0.00839 -1.03242 D27 -0.96248 0.00004 0.00582 -0.00005 0.00575 -0.95672 D28 1.14530 0.00002 0.00323 -0.00002 0.00325 1.14855 D29 -3.07777 0.00000 0.00747 0.00001 0.00747 -3.07030 Item Value Threshold Converged? Maximum Force 0.000280 0.002500 YES RMS Force 0.000082 0.001667 YES Maximum Displacement 0.152114 0.010000 NO RMS Displacement 0.036019 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552026 0.000000 3 C 5.164105 3.879860 0.000000 4 O 1.203969 2.437608 6.259374 0.000000 5 O 6.117369 4.830603 1.209550 7.204048 0.000000 6 O 2.372305 1.209339 4.301767 2.790079 5.178256 7 C 2.628730 1.514470 2.537559 3.751023 3.527348 8 C 3.967650 2.528518 1.512886 4.963538 2.429019 9 O 1.353893 2.408453 5.172270 2.263112 6.097703 10 O 5.383337 4.289515 1.360121 6.507655 2.252867 11 H 2.828297 2.134033 2.830706 3.985309 3.571350 12 H 2.866710 2.132002 2.769737 4.003992 3.889333 13 H 4.223315 2.732324 2.131017 5.085337 3.083196 14 H 4.270283 2.815840 2.117950 5.159126 2.556066 15 H 1.883716 3.245907 6.138980 2.315052 7.052999 16 H 6.284542 5.224878 1.880120 7.430579 2.278897 6 7 8 9 10 6 O 0.000000 7 C 2.410194 0.000000 8 C 2.801312 1.533880 0.000000 9 O 3.503611 2.766812 4.290840 0.000000 10 O 4.864529 2.905228 2.378657 5.204549 0.000000 11 H 3.127818 1.098196 2.189681 2.611274 3.294795 12 H 3.093912 1.097549 2.183685 2.705602 2.586269 13 H 2.678075 2.158377 1.096447 4.741930 2.668531 14 H 2.830168 2.179609 1.091367 4.730943 3.288868 15 H 4.234190 3.742157 5.263034 0.976666 6.122405 16 H 5.808450 3.793763 3.206416 6.004138 0.975838 11 12 13 14 15 11 H 0.000000 12 H 1.742066 0.000000 13 H 3.082945 2.547340 0.000000 14 H 2.538315 3.091399 1.763310 0.000000 15 H 3.541156 3.628600 5.683383 5.673814 0.000000 16 H 4.023231 3.475464 3.533225 3.985732 6.899320 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492806 -0.258277 -0.055295 2 6 0 1.173843 0.550906 0.064468 3 6 0 -2.664742 0.001675 -0.065616 4 8 0 3.589215 0.222504 0.072284 5 8 0 -3.553993 0.197987 -0.861673 6 8 0 1.255786 1.737516 0.282970 7 6 0 -0.134964 -0.195549 -0.088659 8 6 0 -1.346477 0.741605 -0.006402 9 8 0 2.257937 -1.565278 -0.319136 10 8 0 -2.758788 -0.935887 0.915231 11 1 0 -0.113717 -0.743972 -1.039876 12 1 0 -0.182961 -0.971725 0.685849 13 1 0 -1.304792 1.301645 0.935305 14 1 0 -1.336887 1.469268 -0.819726 15 1 0 3.129845 -2.001378 -0.378044 16 1 0 -3.635532 -1.350741 0.808107 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1983277 0.5652946 0.5119229 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3523781462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270823257 A.U. after 12 cycles Convg = 0.9707D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000183709 RMS 0.000049648 Step number 31 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00006 0.00064 0.00201 0.00253 0.02255 Eigenvalues --- 0.02809 0.03931 0.04026 0.04143 0.04261 Eigenvalues --- 0.05081 0.05308 0.05481 0.08671 0.09637 Eigenvalues --- 0.12962 0.13216 0.14932 0.17388 0.18444 Eigenvalues --- 0.20535 0.22216 0.22585 0.24009 0.25399 Eigenvalues --- 0.25901 0.26931 0.28456 0.32836 0.33976 Eigenvalues --- 0.34131 0.34466 0.34562 0.35873 0.41165 Eigenvalues --- 0.44857 0.61385 0.76720 0.85113 0.93575 Eigenvalues --- 0.95148 1.007931000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: -0.208 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.68401 0.48648 -0.06497 -0.13199 0.05358 DIIS coeff's: 0.00026 -0.00079 -0.00067 -0.01167 0.00177 DIIS coeff's: 0.01639 -0.12832 0.37248 -0.27655 Cosine: 0.785 > 0.500 Length: 0.679 GDIIS step was calculated using 14 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00526277 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93290 0.00001 0.00005 0.00003 0.00007 2.93298 R2 2.27517 0.00000 0.00001 0.00000 0.00001 2.27518 R3 2.55849 -0.00001 -0.00001 -0.00001 -0.00001 2.55847 R4 2.28532 -0.00003 0.00001 -0.00001 -0.00000 2.28532 R5 2.86193 0.00002 0.00000 -0.00000 0.00000 2.86193 R6 2.28572 0.00003 0.00001 -0.00000 0.00001 2.28573 R7 2.85894 -0.00002 0.00010 0.00002 0.00012 2.85906 R8 2.57026 -0.00003 -0.00007 -0.00001 -0.00008 2.57017 R9 2.89861 -0.00000 -0.00015 0.00005 -0.00010 2.89851 R10 2.07529 -0.00002 -0.00002 -0.00000 -0.00002 2.07526 R11 2.07407 0.00005 0.00000 -0.00000 0.00000 2.07407 R12 2.07198 -0.00011 -0.00004 -0.00002 -0.00006 2.07193 R13 2.06238 0.00007 0.00011 -0.00000 0.00011 2.06250 R14 1.84563 0.00001 0.00001 0.00000 0.00001 1.84565 R15 1.84407 0.00000 0.00003 -0.00000 0.00002 1.84409 A1 2.16221 -0.00001 -0.00001 -0.00001 -0.00002 2.16219 A2 1.95080 -0.00001 0.00003 -0.00002 0.00001 1.95082 A3 2.17017 0.00001 -0.00002 0.00003 0.00001 2.17018 A4 2.05775 0.00001 -0.00002 -0.00001 -0.00003 2.05772 A5 2.05969 -0.00002 0.00001 -0.00003 -0.00002 2.05967 A6 2.16572 0.00000 0.00001 0.00004 0.00005 2.16576 A7 2.19814 -0.00005 -0.00039 -0.00003 -0.00042 2.19772 A8 2.13609 0.00008 0.00002 0.00001 0.00003 2.13612 A9 1.94890 -0.00004 0.00037 0.00002 0.00039 1.94929 A10 1.95629 0.00000 -0.00001 -0.00000 -0.00002 1.95628 A11 1.89336 0.00000 0.00001 -0.00001 0.00001 1.89337 A12 1.89126 -0.00001 0.00001 0.00001 0.00002 1.89128 A13 1.94641 -0.00000 0.00003 -0.00004 -0.00002 1.94639 A14 1.93873 -0.00000 0.00014 -0.00001 0.00013 1.93886 A15 1.83269 0.00001 -0.00020 0.00006 -0.00014 1.83255 A16 1.96851 -0.00018 0.00062 -0.00002 0.00059 1.96910 A17 1.89289 0.00005 -0.00022 0.00004 -0.00021 1.89269 A18 1.88030 0.00010 -0.00011 -0.00003 -0.00015 1.88015 A19 1.90509 0.00008 0.00042 0.00000 0.00042 1.90551 A20 1.93955 -0.00003 -0.00014 -0.00004 -0.00018 1.93937 A21 1.87462 -0.00001 -0.00058 0.00004 -0.00055 1.87407 A22 1.86287 0.00000 0.00000 -0.00002 -0.00001 1.86286 A23 1.85043 0.00000 -0.00005 0.00001 -0.00004 1.85039 D1 0.01618 0.00000 -0.00079 0.00005 -0.00073 0.01544 D2 -3.11728 -0.00001 -0.00098 0.00022 -0.00076 -3.11803 D3 -3.12587 0.00000 -0.00069 -0.00006 -0.00075 -3.12662 D4 0.02386 -0.00001 -0.00088 0.00011 -0.00077 0.02308 D5 -3.14071 0.00000 -0.00007 0.00006 -0.00001 -3.14072 D6 0.00043 -0.00000 0.00003 -0.00005 -0.00003 0.00040 D7 -3.09877 -0.00001 -0.00051 -0.00011 -0.00062 -3.09939 D8 -0.94195 -0.00001 -0.00047 -0.00017 -0.00064 -0.94259 D9 1.03880 0.00000 -0.00069 -0.00010 -0.00079 1.03801 D10 0.05151 -0.00002 -0.00071 0.00007 -0.00064 0.05087 D11 2.20833 -0.00001 -0.00067 0.00001 -0.00066 2.20766 D12 -2.09411 -0.00001 -0.00089 0.00008 -0.00081 -2.09492 D13 -2.16391 0.00009 -0.01184 0.00010 -0.01174 -2.17565 D14 2.00704 0.00006 -0.01260 0.00008 -0.01251 1.99453 D15 -0.01694 -0.00001 -0.01171 0.00002 -0.01169 -0.02863 D16 0.98900 -0.00008 -0.01223 0.00008 -0.01216 0.97684 D17 -1.12324 -0.00010 -0.01299 0.00005 -0.01293 -1.13616 D18 3.13596 -0.00017 -0.01210 -0.00000 -0.01210 3.12386 D19 -0.00103 -0.00002 0.00021 -0.00002 0.00019 -0.00084 D20 3.12971 0.00013 0.00058 0.00000 0.00058 3.13030 D21 -3.07527 -0.00001 -0.00110 0.00005 -0.00106 -3.07633 D22 -0.96999 -0.00001 -0.00074 0.00009 -0.00064 -0.97063 D23 1.09434 0.00001 -0.00127 0.00012 -0.00115 1.09318 D24 1.08116 -0.00002 -0.00113 0.00009 -0.00105 1.08011 D25 -3.09675 -0.00001 -0.00077 0.00014 -0.00063 -3.09738 D26 -1.03242 0.00001 -0.00130 0.00016 -0.00114 -1.03356 D27 -0.95672 -0.00002 -0.00099 0.00005 -0.00095 -0.95767 D28 1.14855 -0.00002 -0.00063 0.00009 -0.00053 1.14802 D29 -3.07030 0.00000 -0.00116 0.00012 -0.00104 -3.07135 Item Value Threshold Converged? Maximum Force 0.000184 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.021961 0.010000 NO RMS Displacement 0.005262 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552064 0.000000 3 C 5.164616 3.880227 0.000000 4 O 1.203975 2.437634 6.259846 0.000000 5 O 6.121753 4.833009 1.209556 7.207576 0.000000 6 O 2.372320 1.209339 4.301989 2.790063 5.177967 7 C 2.628749 1.514470 2.538063 3.751048 3.531456 8 C 3.967633 2.528460 1.512947 4.963508 2.428826 9 O 1.353885 2.408491 5.172899 2.263116 6.104546 10 O 5.378333 4.287000 1.360077 6.503952 2.252851 11 H 2.828570 2.134031 2.830836 3.985378 3.578351 12 H 2.866401 2.132019 2.770889 4.003941 3.894045 13 H 4.223734 2.732909 2.130896 5.085953 3.079120 14 H 4.269925 2.815129 2.117939 5.158439 2.555691 15 H 1.883706 3.245947 6.139634 2.315046 7.060171 16 H 6.280762 5.223108 1.880062 7.427773 2.278847 6 7 8 9 10 6 O 0.000000 7 C 2.410223 0.000000 8 C 2.801299 1.533826 0.000000 9 O 3.503633 2.766832 4.290850 0.000000 10 O 4.865499 2.900078 2.378987 5.195988 0.000000 11 H 3.127658 1.098183 2.189612 2.612093 3.285044 12 H 3.094186 1.097549 2.183731 2.704669 2.581081 13 H 2.679039 2.158619 1.096417 4.741946 2.674498 14 H 2.828928 2.179477 1.091427 4.731226 3.289009 15 H 4.234203 3.742187 5.263049 0.976674 6.113622 16 H 5.809310 3.790265 3.206654 5.997474 0.975851 11 12 13 14 15 11 H 0.000000 12 H 1.741964 0.000000 13 H 3.083093 2.547542 0.000000 14 H 2.538523 3.091412 1.762979 0.000000 15 H 3.541889 3.627785 5.683432 5.674063 0.000000 16 H 4.015673 3.472521 3.537515 3.985730 6.892327 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492823 -0.257600 -0.056006 2 6 0 1.173733 0.551238 0.065178 3 6 0 -2.665253 0.002097 -0.064433 4 8 0 3.589216 0.223414 0.070898 5 8 0 -3.558895 0.208759 -0.852925 6 8 0 1.255589 1.737629 0.284896 7 6 0 -0.134991 -0.195311 -0.088208 8 6 0 -1.346630 0.741381 -0.003578 9 8 0 2.258070 -1.564543 -0.320195 10 8 0 -2.753789 -0.948280 0.904460 11 1 0 -0.114306 -0.742178 -1.040319 12 1 0 -0.182175 -0.972862 0.684969 13 1 0 -1.305146 1.299646 0.939157 14 1 0 -1.337016 1.471053 -0.815180 15 1 0 3.130053 -2.000389 -0.380002 16 1 0 -3.631025 -1.361927 0.796586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2004676 0.5655625 0.5116305 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3657333028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270824621 A.U. after 10 cycles Convg = 0.7237D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000104197 RMS 0.000027047 Step number 32 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.79D-01 RLast= 3.01D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00006 0.00066 0.00205 0.00253 0.02286 Eigenvalues --- 0.02759 0.03937 0.04028 0.04142 0.04224 Eigenvalues --- 0.04971 0.05319 0.05405 0.08642 0.09631 Eigenvalues --- 0.12951 0.13275 0.15232 0.17385 0.18514 Eigenvalues --- 0.20246 0.22248 0.22677 0.23914 0.25418 Eigenvalues --- 0.25824 0.26930 0.28603 0.33207 0.33958 Eigenvalues --- 0.34153 0.34478 0.34592 0.35877 0.41172 Eigenvalues --- 0.44945 0.61394 0.76717 0.84799 0.93463 Eigenvalues --- 0.95198 1.007641000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: 0.432 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08293 -0.11612 0.17774 -0.16413 -0.01189 DIIS coeff's: 0.01540 0.00170 -0.00662 -0.00095 0.00263 DIIS coeff's: 0.00008 -0.00635 -0.00157 0.02715 Cosine: 0.901 > 0.500 Length: 2.914 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01408595 RMS(Int)= 0.00016570 Iteration 2 RMS(Cart)= 0.00020575 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93298 0.00000 0.00001 0.00001 0.00002 2.93300 R2 2.27518 -0.00000 0.00001 0.00000 0.00001 2.27519 R3 2.55847 -0.00000 0.00001 -0.00001 0.00000 2.55848 R4 2.28532 -0.00001 0.00004 -0.00000 0.00004 2.28535 R5 2.86193 0.00001 -0.00003 0.00001 -0.00003 2.86191 R6 2.28573 0.00001 0.00001 -0.00000 0.00001 2.28574 R7 2.85906 -0.00002 0.00022 -0.00001 0.00021 2.85927 R8 2.57017 -0.00002 -0.00017 0.00000 -0.00017 2.57000 R9 2.89851 -0.00000 -0.00039 0.00002 -0.00037 2.89814 R10 2.07526 -0.00001 -0.00004 -0.00001 -0.00005 2.07522 R11 2.07407 0.00003 0.00000 -0.00001 -0.00000 2.07406 R12 2.07193 -0.00006 -0.00006 0.00000 -0.00005 2.07187 R13 2.06250 0.00004 0.00029 -0.00000 0.00029 2.06278 R14 1.84565 0.00000 0.00001 -0.00000 0.00000 1.84565 R15 1.84409 -0.00000 0.00004 -0.00001 0.00003 1.84412 A1 2.16219 -0.00000 0.00001 -0.00000 0.00001 2.16219 A2 1.95082 -0.00001 0.00003 -0.00001 0.00002 1.95083 A3 2.17018 0.00001 -0.00003 0.00001 -0.00002 2.17016 A4 2.05772 0.00001 -0.00005 0.00000 -0.00005 2.05767 A5 2.05967 -0.00001 0.00000 -0.00001 -0.00001 2.05966 A6 2.16576 0.00000 0.00005 0.00001 0.00006 2.16583 A7 2.19772 -0.00001 -0.00103 0.00001 -0.00102 2.19670 A8 2.13612 0.00005 0.00004 -0.00001 0.00003 2.13615 A9 1.94929 -0.00003 0.00100 -0.00000 0.00100 1.95029 A10 1.95628 0.00000 -0.00001 0.00001 -0.00001 1.95627 A11 1.89337 0.00000 -0.00001 -0.00002 -0.00002 1.89334 A12 1.89128 -0.00000 0.00006 0.00002 0.00008 1.89136 A13 1.94639 -0.00000 0.00005 -0.00003 0.00002 1.94641 A14 1.93886 -0.00000 0.00034 -0.00002 0.00032 1.93918 A15 1.83255 0.00000 -0.00046 0.00004 -0.00042 1.83213 A16 1.96910 -0.00010 0.00191 -0.00003 0.00189 1.97100 A17 1.89269 0.00003 -0.00083 0.00003 -0.00077 1.89192 A18 1.88015 0.00005 -0.00045 -0.00000 -0.00044 1.87972 A19 1.90551 0.00004 0.00099 -0.00002 0.00097 1.90648 A20 1.93937 -0.00001 -0.00027 -0.00001 -0.00028 1.93909 A21 1.87407 -0.00000 -0.00163 0.00004 -0.00158 1.87249 A22 1.86286 0.00000 -0.00001 0.00000 -0.00001 1.86285 A23 1.85039 0.00000 -0.00014 0.00001 -0.00013 1.85026 D1 0.01544 0.00000 0.00011 0.00002 0.00014 0.01558 D2 -3.11803 -0.00000 -0.00021 0.00002 -0.00019 -3.11823 D3 -3.12662 0.00000 0.00015 0.00004 0.00019 -3.12644 D4 0.02308 -0.00000 -0.00017 0.00003 -0.00014 0.02294 D5 -3.14072 0.00000 -0.00009 0.00000 -0.00008 -3.14080 D6 0.00040 -0.00000 -0.00005 0.00002 -0.00003 0.00037 D7 -3.09939 -0.00000 -0.00164 0.00001 -0.00163 -3.10102 D8 -0.94259 -0.00000 -0.00159 -0.00003 -0.00162 -0.94421 D9 1.03801 0.00000 -0.00211 0.00002 -0.00209 1.03593 D10 0.05087 -0.00001 -0.00199 0.00001 -0.00198 0.04889 D11 2.20766 -0.00001 -0.00194 -0.00003 -0.00197 2.20570 D12 -2.09492 -0.00001 -0.00245 0.00002 -0.00244 -2.09735 D13 -2.17565 0.00004 -0.03289 0.00010 -0.03279 -2.20844 D14 1.99453 0.00004 -0.03480 0.00012 -0.03469 1.95984 D15 -0.02863 -0.00000 -0.03228 0.00006 -0.03221 -0.06085 D16 0.97684 -0.00004 -0.03347 0.00008 -0.03339 0.94345 D17 -1.13616 -0.00005 -0.03538 0.00010 -0.03529 -1.17146 D18 3.12386 -0.00009 -0.03286 0.00004 -0.03281 3.09105 D19 -0.00084 -0.00002 0.00019 -0.00010 0.00009 -0.00075 D20 3.13030 0.00007 0.00074 -0.00008 0.00066 3.13096 D21 -3.07633 -0.00001 -0.00248 -0.00018 -0.00266 -3.07898 D22 -0.97063 -0.00001 -0.00153 -0.00018 -0.00172 -0.97235 D23 1.09318 0.00001 -0.00308 -0.00015 -0.00322 1.08996 D24 1.08011 -0.00001 -0.00250 -0.00015 -0.00264 1.07747 D25 -3.09738 -0.00001 -0.00155 -0.00014 -0.00170 -3.09908 D26 -1.03356 0.00000 -0.00310 -0.00011 -0.00321 -1.03677 D27 -0.95767 -0.00001 -0.00217 -0.00017 -0.00234 -0.96000 D28 1.14802 -0.00001 -0.00122 -0.00016 -0.00139 1.14663 D29 -3.07135 0.00000 -0.00277 -0.00013 -0.00290 -3.07425 Item Value Threshold Converged? Maximum Force 0.000104 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.059608 0.010000 NO RMS Displacement 0.014083 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552075 0.000000 3 C 5.166084 3.881293 0.000000 4 O 1.203981 2.437653 6.261162 0.000000 5 O 6.133909 4.839733 1.209562 7.217556 0.000000 6 O 2.372308 1.209358 4.302500 2.790039 5.177109 7 C 2.628739 1.514455 2.539586 3.751047 3.542894 8 C 3.967478 2.528279 1.513060 4.963359 2.428308 9 O 1.353887 2.408516 5.174818 2.263108 6.123222 10 O 5.364995 4.280319 1.359986 6.493753 2.252796 11 H 2.829187 2.133984 2.831565 3.985819 3.598185 12 H 2.865563 2.132063 2.774124 4.003362 3.906831 13 H 4.224615 2.734331 2.130406 5.087114 3.067576 14 H 4.268994 2.813313 2.117824 5.156988 2.554960 15 H 1.883703 3.245966 6.141598 2.315021 7.079788 16 H 6.271108 5.218636 1.879906 7.420355 2.278672 6 7 8 9 10 6 O 0.000000 7 C 2.410264 0.000000 8 C 2.801200 1.533631 0.000000 9 O 3.503648 2.766845 4.290742 0.000000 10 O 4.868106 2.886351 2.379812 5.173716 0.000000 11 H 3.127131 1.098159 2.189438 2.613383 3.258701 12 H 3.094982 1.097547 2.183788 2.702996 2.567633 13 H 2.681531 2.159138 1.096387 4.742161 2.690640 14 H 2.825486 2.179216 1.091578 4.731544 3.289019 15 H 4.234198 3.742203 5.262942 0.976676 6.090641 16 H 5.811611 3.781316 3.207205 5.980849 0.975867 11 12 13 14 15 11 H 0.000000 12 H 1.741659 0.000000 13 H 3.083452 2.547903 0.000000 14 H 2.539318 3.091485 1.762054 0.000000 15 H 3.543143 3.626164 5.683633 5.674379 0.000000 16 H 3.995953 3.465365 3.548791 3.985401 6.874767 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492955 -0.255669 -0.057317 2 6 0 1.173463 0.552129 0.066523 3 6 0 -2.666652 0.002922 -0.061251 4 8 0 3.589182 0.225875 0.069066 5 8 0 -3.572387 0.236603 -0.828112 6 8 0 1.254853 1.738292 0.287746 7 6 0 -0.134919 -0.195011 -0.086748 8 6 0 -1.347001 0.740319 0.002916 9 8 0 2.258789 -1.562371 -0.323220 10 8 0 -2.740405 -0.980357 0.875385 11 1 0 -0.115497 -0.738960 -1.040527 12 1 0 -0.179933 -0.975271 0.683822 13 1 0 -1.306087 1.294952 0.947782 14 1 0 -1.337460 1.474496 -0.804820 15 1 0 3.131006 -1.997520 -0.384705 16 1 0 -3.619370 -1.390170 0.766801 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2067922 0.5662495 0.5108115 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.4022021425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270822637 A.U. after 11 cycles Convg = 0.9954D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000093400 RMS 0.000027097 Step number 33 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.61D+00 RLast= 8.27D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00007 0.00063 0.00201 0.00251 0.02350 Eigenvalues --- 0.02706 0.03944 0.04028 0.04136 0.04318 Eigenvalues --- 0.04956 0.05299 0.05433 0.08676 0.09627 Eigenvalues --- 0.12957 0.13273 0.15667 0.17384 0.18727 Eigenvalues --- 0.20349 0.22316 0.22823 0.23993 0.25142 Eigenvalues --- 0.25805 0.26931 0.29162 0.33173 0.33964 Eigenvalues --- 0.34217 0.34483 0.34597 0.35943 0.41075 Eigenvalues --- 0.45103 0.61759 0.76736 0.84717 0.93443 Eigenvalues --- 0.95119 1.008571000.000001000.000001000.00000 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 --- 1000.000001000.00000 DIIS coeff's: 0.80517 0.18216 0.08140 -0.05640 0.00639 DIIS coeff's: -0.06192 0.06585 -0.00133 -0.00523 -0.00029 DIIS coeff's: -0.00388 -0.00101 0.00992 -0.10180 0.30694 DIIS coeff's: -0.22597 Cosine: 0.948 > 0.500 Length: 2.107 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01230599 RMS(Int)= 0.00012682 Iteration 2 RMS(Cart)= 0.00015729 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93300 0.00000 0.00001 -0.00000 0.00000 2.93300 R2 2.27519 0.00000 -0.00001 -0.00000 -0.00001 2.27518 R3 2.55848 0.00000 -0.00000 -0.00000 -0.00001 2.55847 R4 2.28535 0.00001 -0.00004 -0.00000 -0.00004 2.28532 R5 2.86191 -0.00001 0.00002 0.00000 0.00003 2.86193 R6 2.28574 -0.00002 -0.00001 -0.00000 -0.00001 2.28573 R7 2.85927 0.00001 -0.00020 0.00000 -0.00019 2.85908 R8 2.57000 0.00001 0.00014 -0.00001 0.00013 2.57014 R9 2.89814 0.00001 0.00035 0.00001 0.00036 2.89850 R10 2.07522 0.00001 0.00003 0.00000 0.00004 2.07526 R11 2.07406 -0.00003 0.00001 -0.00001 0.00000 2.07407 R12 2.07187 0.00006 0.00003 -0.00000 0.00003 2.07190 R13 2.06278 -0.00004 -0.00025 -0.00000 -0.00025 2.06254 R14 1.84565 -0.00000 -0.00000 0.00000 -0.00000 1.84565 R15 1.84412 -0.00000 -0.00003 -0.00000 -0.00003 1.84409 A1 2.16219 0.00000 -0.00001 0.00000 -0.00001 2.16219 A2 1.95083 0.00000 -0.00002 -0.00000 -0.00002 1.95082 A3 2.17016 -0.00000 0.00003 -0.00000 0.00003 2.17018 A4 2.05767 -0.00001 0.00005 -0.00000 0.00005 2.05772 A5 2.05966 0.00000 -0.00000 -0.00000 -0.00000 2.05966 A6 2.16583 0.00000 -0.00005 0.00001 -0.00005 2.16578 A7 2.19670 0.00003 0.00093 0.00000 0.00093 2.19763 A8 2.13615 -0.00005 -0.00002 0.00000 -0.00002 2.13613 A9 1.95029 0.00001 -0.00091 -0.00000 -0.00092 1.94938 A10 1.95627 -0.00000 0.00000 -0.00000 -0.00000 1.95627 A11 1.89334 -0.00000 0.00003 -0.00001 0.00002 1.89336 A12 1.89136 0.00000 -0.00007 0.00000 -0.00006 1.89129 A13 1.94641 -0.00000 -0.00005 0.00001 -0.00004 1.94637 A14 1.93918 0.00000 -0.00029 0.00000 -0.00029 1.93889 A15 1.83213 0.00000 0.00041 0.00000 0.00041 1.83254 A16 1.97100 0.00009 -0.00174 -0.00000 -0.00175 1.96924 A17 1.89192 -0.00003 0.00074 0.00000 0.00072 1.89264 A18 1.87972 -0.00005 0.00040 0.00001 0.00040 1.88012 A19 1.90648 -0.00004 -0.00085 0.00000 -0.00085 1.90563 A20 1.93909 0.00002 0.00022 -0.00000 0.00022 1.93931 A21 1.87249 0.00001 0.00146 -0.00000 0.00145 1.87394 A22 1.86285 -0.00000 0.00000 0.00001 0.00001 1.86286 A23 1.85026 -0.00000 0.00012 0.00000 0.00012 1.85038 D1 0.01558 -0.00000 -0.00009 0.00000 -0.00009 0.01549 D2 -3.11823 0.00000 0.00014 0.00000 0.00014 -3.11808 D3 -3.12644 -0.00000 -0.00011 -0.00000 -0.00011 -3.12655 D4 0.02294 0.00001 0.00012 -0.00000 0.00011 0.02306 D5 -3.14080 -0.00000 0.00007 0.00001 0.00008 -3.14072 D6 0.00037 0.00000 0.00004 0.00000 0.00005 0.00041 D7 -3.10102 0.00001 0.00153 0.00001 0.00153 -3.09948 D8 -0.94421 -0.00000 0.00148 0.00001 0.00149 -0.94272 D9 1.03593 0.00000 0.00195 0.00001 0.00195 1.03788 D10 0.04889 0.00001 0.00177 0.00000 0.00178 0.05067 D11 2.20570 0.00001 0.00173 0.00001 0.00173 2.20743 D12 -2.09735 0.00001 0.00219 0.00000 0.00219 -2.09516 D13 -2.20844 -0.00005 0.02869 0.00001 0.02870 -2.17974 D14 1.95984 -0.00003 0.03038 0.00001 0.03039 1.99023 D15 -0.06085 -0.00000 0.02810 0.00001 0.02811 -0.03274 D16 0.94345 0.00005 0.02909 0.00001 0.02909 0.97254 D17 -1.17146 0.00006 0.03077 0.00000 0.03078 -1.14067 D18 3.09105 0.00009 0.02850 0.00000 0.02850 3.11954 D19 -0.00075 0.00001 -0.00009 -0.00002 -0.00011 -0.00085 D20 3.13096 -0.00008 -0.00047 -0.00001 -0.00048 3.13048 D21 -3.07898 0.00001 0.00239 -0.00000 0.00238 -3.07660 D22 -0.97235 0.00000 0.00155 -0.00000 0.00156 -0.97079 D23 1.08996 -0.00001 0.00296 -0.00001 0.00294 1.09290 D24 1.07747 0.00001 0.00239 0.00001 0.00239 1.07986 D25 -3.09908 0.00001 0.00155 0.00001 0.00157 -3.09751 D26 -1.03677 -0.00000 0.00295 0.00000 0.00295 -1.03382 D27 -0.96000 0.00001 0.00209 0.00000 0.00209 -0.95792 D28 1.14663 0.00001 0.00126 0.00000 0.00126 1.14790 D29 -3.07425 0.00000 0.00266 -0.00001 0.00265 -3.07160 Item Value Threshold Converged? Maximum Force 0.000093 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.052300 0.010000 NO RMS Displacement 0.012307 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552077 0.000000 3 C 5.164736 3.880314 0.000000 4 O 1.203975 2.437645 6.259958 0.000000 5 O 6.123239 4.833859 1.209556 7.208811 0.000000 6 O 2.372330 1.209339 4.302041 2.790074 5.177931 7 C 2.628750 1.514469 2.538184 3.751050 3.532848 8 C 3.967632 2.528449 1.512958 4.963508 2.428778 9 O 1.353883 2.408500 5.173040 2.263114 6.106774 10 O 5.376412 4.285942 1.360057 6.502436 2.252843 11 H 2.828613 2.134025 2.830850 3.985400 3.580753 12 H 2.866351 2.132029 2.771170 4.003917 3.895545 13 H 4.223873 2.733072 2.130863 5.086125 3.077743 14 H 4.269806 2.814942 2.117936 5.158272 2.555627 15 H 1.883706 3.245959 6.139779 2.315046 7.062508 16 H 6.279260 5.222323 1.880041 7.426568 2.278836 6 7 8 9 10 6 O 0.000000 7 C 2.410231 0.000000 8 C 2.801296 1.533820 0.000000 9 O 3.503639 2.766826 4.290844 0.000000 10 O 4.865665 2.898128 2.379047 5.192918 0.000000 11 H 3.127596 1.098178 2.189588 2.612189 3.281539 12 H 3.094271 1.097549 2.183745 2.704549 2.579041 13 H 2.679307 2.158695 1.096405 4.742017 2.676542 14 H 2.828598 2.179440 1.091447 4.731203 3.289008 15 H 4.234213 3.742184 5.263045 0.976676 6.110459 16 H 5.809460 3.788900 3.206694 5.995029 0.975852 11 12 13 14 15 11 H 0.000000 12 H 1.741952 0.000000 13 H 3.083131 2.547607 0.000000 14 H 2.538541 3.091410 1.762902 0.000000 15 H 3.541981 3.627672 5.683509 5.674038 0.000000 16 H 4.012949 3.471242 3.538979 3.985708 6.889748 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492795 -0.257384 -0.056194 2 6 0 1.173675 0.551367 0.065407 3 6 0 -2.665406 0.002236 -0.064016 4 8 0 3.589186 0.223656 0.070626 5 8 0 -3.560604 0.212174 -0.849874 6 8 0 1.255514 1.737721 0.285329 7 6 0 -0.135027 -0.195216 -0.087986 8 6 0 -1.346702 0.741368 -0.002788 9 8 0 2.258062 -1.564271 -0.320668 10 8 0 -2.751899 -0.952337 0.900901 11 1 0 -0.114502 -0.741716 -1.040305 12 1 0 -0.182003 -0.973073 0.684895 13 1 0 -1.305269 1.299240 0.940168 14 1 0 -1.337080 1.471491 -0.814011 15 1 0 3.130057 -2.000060 -0.380733 16 1 0 -3.629281 -1.365654 0.792940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2011850 0.5656675 0.5115447 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3731503498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -570.270824847 A.U. after 11 cycles Convg = 0.8207D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000066647 RMS 0.000017776 Step number 34 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.06D+00 RLast= 7.22D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00007 0.00063 0.00204 0.00253 0.02347 Eigenvalues --- 0.02765 0.03942 0.04028 0.04131 0.04286 Eigenvalues --- 0.04917 0.05307 0.05413 0.08644 0.09625 Eigenvalues --- 0.12956 0.13250 0.15522 0.17370 0.18703 Eigenvalues --- 0.20164 0.22289 0.22748 0.23894 0.25218 Eigenvalues --- 0.25808 0.26905 0.28913 0.32993 0.33961 Eigenvalues --- 0.34192 0.34463 0.34508 0.35920 0.41074 Eigenvalues --- 0.44914 0.61640 0.76727 0.84763 0.93466 Eigenvalues --- 0.95114 1.008221000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cosine: 0.023 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.94227 0.79894 -0.86919 0.19126 -0.10766 DIIS coeff's: 0.08560 -0.05792 0.03314 -0.00852 0.00064 DIIS coeff's: 0.00112 -0.00618 0.00062 0.00513 -0.01041 DIIS coeff's: 0.00116 Cosine: 0.838 > 0.500 Length: 0.836 GDIIS step was calculated using 16 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00254805 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93300 -0.00000 0.00001 0.00000 0.00001 2.93301 R2 2.27518 -0.00000 0.00000 -0.00000 0.00000 2.27518 R3 2.55847 0.00000 0.00002 -0.00000 0.00001 2.55848 R4 2.28532 -0.00001 0.00000 0.00000 0.00000 2.28532 R5 2.86193 0.00001 -0.00000 -0.00000 -0.00000 2.86193 R6 2.28573 0.00001 0.00000 -0.00000 0.00000 2.28573 R7 2.85908 -0.00001 0.00002 -0.00000 0.00002 2.85910 R8 2.57014 -0.00001 -0.00003 0.00001 -0.00003 2.57011 R9 2.89850 -0.00000 -0.00006 0.00001 -0.00005 2.89845 R10 2.07526 -0.00001 -0.00001 0.00000 -0.00001 2.07525 R11 2.07407 0.00002 -0.00000 -0.00000 -0.00000 2.07406 R12 2.07190 -0.00004 -0.00001 -0.00000 -0.00001 2.07189 R13 2.06254 0.00003 0.00005 -0.00000 0.00005 2.06258 R14 1.84565 0.00000 0.00000 -0.00000 0.00000 1.84565 R15 1.84409 -0.00000 0.00001 -0.00000 0.00000 1.84410 A1 2.16219 -0.00000 0.00001 -0.00000 0.00001 2.16219 A2 1.95082 -0.00000 -0.00000 -0.00000 -0.00001 1.95081 A3 2.17018 0.00001 -0.00000 0.00000 -0.00000 2.17018 A4 2.05772 0.00001 0.00000 -0.00000 -0.00000 2.05771 A5 2.05966 -0.00001 -0.00001 0.00000 -0.00001 2.05965 A6 2.16578 -0.00000 0.00001 -0.00000 0.00001 2.16579 A7 2.19763 -0.00001 -0.00014 0.00000 -0.00013 2.19749 A8 2.13613 0.00003 0.00001 -0.00000 0.00001 2.13614 A9 1.94938 -0.00002 0.00013 -0.00000 0.00013 1.94951 A10 1.95627 0.00000 0.00000 -0.00000 0.00000 1.95627 A11 1.89336 0.00000 -0.00003 0.00000 -0.00003 1.89334 A12 1.89129 -0.00000 0.00004 -0.00000 0.00004 1.89133 A13 1.94637 0.00000 -0.00002 0.00001 -0.00001 1.94636 A14 1.93889 -0.00000 0.00005 -0.00001 0.00004 1.93893 A15 1.83254 0.00000 -0.00005 0.00000 -0.00005 1.83249 A16 1.96924 -0.00007 0.00028 -0.00001 0.00027 1.96951 A17 1.89264 0.00002 -0.00011 -0.00001 -0.00013 1.89251 A18 1.88012 0.00004 -0.00006 0.00002 -0.00005 1.88007 A19 1.90563 0.00003 0.00016 0.00000 0.00016 1.90579 A20 1.93931 -0.00001 -0.00006 -0.00001 -0.00007 1.93924 A21 1.87394 -0.00000 -0.00021 0.00001 -0.00021 1.87373 A22 1.86286 0.00000 -0.00000 -0.00000 -0.00000 1.86285 A23 1.85038 0.00000 -0.00002 0.00001 -0.00001 1.85037 D1 0.01549 0.00000 0.00050 0.00001 0.00051 0.01600 D2 -3.11808 -0.00000 0.00045 0.00001 0.00046 -3.11762 D3 -3.12655 0.00000 0.00052 0.00000 0.00053 -3.12603 D4 0.02306 -0.00000 0.00047 0.00001 0.00048 0.02354 D5 -3.14072 0.00000 -0.00003 -0.00000 -0.00003 -3.14076 D6 0.00041 -0.00000 -0.00001 -0.00001 -0.00002 0.00040 D7 -3.09948 -0.00000 -0.00048 -0.00002 -0.00049 -3.09998 D8 -0.94272 -0.00000 -0.00052 -0.00001 -0.00053 -0.94325 D9 1.03788 0.00000 -0.00057 -0.00000 -0.00058 1.03730 D10 0.05067 -0.00001 -0.00054 -0.00001 -0.00055 0.05012 D11 2.20743 -0.00001 -0.00058 0.00000 -0.00058 2.20685 D12 -2.09516 -0.00000 -0.00063 0.00000 -0.00063 -2.09579 D13 -2.17974 0.00003 -0.00590 0.00002 -0.00589 -2.18563 D14 1.99023 0.00002 -0.00620 0.00003 -0.00617 1.98406 D15 -0.03274 -0.00000 -0.00584 0.00001 -0.00583 -0.03857 D16 0.97254 -0.00003 -0.00601 0.00001 -0.00600 0.96654 D17 -1.14067 -0.00003 -0.00631 0.00002 -0.00628 -1.14696 D18 3.11954 -0.00006 -0.00595 0.00001 -0.00594 3.11360 D19 -0.00085 -0.00001 0.00002 -0.00001 0.00000 -0.00085 D20 3.13048 0.00005 0.00012 -0.00001 0.00011 3.13060 D21 -3.07660 -0.00000 -0.00054 -0.00001 -0.00055 -3.07715 D22 -0.97079 -0.00000 -0.00040 -0.00003 -0.00043 -0.97122 D23 1.09290 0.00000 -0.00060 -0.00002 -0.00062 1.09228 D24 1.07986 -0.00001 -0.00049 -0.00002 -0.00051 1.07935 D25 -3.09751 -0.00001 -0.00035 -0.00003 -0.00038 -3.09790 D26 -1.03382 0.00000 -0.00055 -0.00003 -0.00058 -1.03440 D27 -0.95792 -0.00001 -0.00045 -0.00002 -0.00047 -0.95838 D28 1.14790 -0.00001 -0.00031 -0.00003 -0.00034 1.14755 D29 -3.07160 0.00000 -0.00051 -0.00003 -0.00054 -3.07214 Item Value Threshold Converged? Maximum Force 0.000067 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.010641 0.010000 NO RMS Displacement 0.002548 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552080 0.000000 3 C 5.164938 3.880468 0.000000 4 O 1.203975 2.437653 6.260137 0.000000 5 O 6.125430 4.835065 1.209557 7.210668 0.000000 6 O 2.372333 1.209341 4.302125 2.790087 5.177777 7 C 2.628746 1.514468 2.538396 3.751046 3.534880 8 C 3.967616 2.528426 1.512969 4.963500 2.428707 9 O 1.353891 2.408503 5.173293 2.263121 6.110044 10 O 5.373788 4.284619 1.360044 6.500306 2.252835 11 H 2.828795 2.134001 2.830880 3.985629 3.584235 12 H 2.866133 2.132055 2.771680 4.003651 3.897807 13 H 4.224017 2.733376 2.130771 5.086266 3.075721 14 H 4.269683 2.814591 2.117927 5.158141 2.555544 15 H 1.883710 3.245962 6.140035 2.315050 7.065964 16 H 6.277293 5.221399 1.880023 7.424942 2.278819 6 7 8 9 10 6 O 0.000000 7 C 2.410237 0.000000 8 C 2.801279 1.533793 0.000000 9 O 3.503642 2.766820 4.290823 0.000000 10 O 4.866111 2.895504 2.379149 5.188727 0.000000 11 H 3.127425 1.098174 2.189553 2.612373 3.276643 12 H 3.094485 1.097547 2.183751 2.704305 2.576400 13 H 2.679894 2.158784 1.096398 4.742078 2.679361 14 H 2.827874 2.179387 1.091472 4.731213 3.289013 15 H 4.234217 3.742177 5.263026 0.976677 6.106092 16 H 5.809854 3.787139 3.206764 5.991816 0.975854 11 12 13 14 15 11 H 0.000000 12 H 1.741915 0.000000 13 H 3.083187 2.547618 0.000000 14 H 2.538666 3.091413 1.762782 0.000000 15 H 3.542212 3.627375 5.683541 5.674086 0.000000 16 H 4.009227 3.469732 3.540942 3.985678 6.886315 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492784 -0.257060 -0.056390 2 6 0 1.173616 0.551570 0.065545 3 6 0 -2.665629 0.002390 -0.063385 4 8 0 3.589147 0.223951 0.070780 5 8 0 -3.563083 0.217189 -0.845348 6 8 0 1.255400 1.737909 0.285583 7 6 0 -0.135045 -0.195100 -0.087754 8 6 0 -1.346792 0.741252 -0.001529 9 8 0 2.258117 -1.563814 -0.321615 10 8 0 -2.749296 -0.958227 0.895747 11 1 0 -0.114815 -0.741007 -1.040414 12 1 0 -0.181606 -0.973478 0.684626 13 1 0 -1.305437 1.298345 0.941883 14 1 0 -1.337199 1.472233 -0.812014 15 1 0 3.130137 -1.999531 -0.381876 16 1 0 -3.626957 -1.370932 0.787689 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2022526 0.5658066 0.5114093 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3817042441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -570.270824869 A.U. after 9 cycles Convg = 0.5225D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000024061 RMS 0.000007263 Step number 35 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.90D-02 RLast= 1.49D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00007 0.00064 0.00205 0.00255 0.02350 Eigenvalues --- 0.02792 0.03942 0.04027 0.04128 0.04302 Eigenvalues --- 0.04881 0.05297 0.05398 0.08601 0.09620 Eigenvalues --- 0.12958 0.13225 0.15513 0.17352 0.18759 Eigenvalues --- 0.19937 0.22289 0.22742 0.23825 0.25232 Eigenvalues --- 0.25817 0.26894 0.28908 0.32855 0.33967 Eigenvalues --- 0.34195 0.34456 0.34495 0.35923 0.40954 Eigenvalues --- 0.44909 0.61662 0.76717 0.84850 0.93500 Eigenvalues --- 0.95104 1.008221000.000001000.000001000.00000 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 --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.64695 0.06712 0.32469 -0.06199 0.05576 DIIS coeff's: -0.02565 0.00199 -0.00470 -0.00057 -0.00179 DIIS coeff's: -0.00149 0.00031 -0.00065 Cosine: 0.972 > 0.500 Length: 1.249 GDIIS step was calculated using 13 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00186869 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93301 -0.00000 -0.00000 -0.00000 -0.00000 2.93300 R2 2.27518 -0.00000 0.00000 0.00000 0.00000 2.27519 R3 2.55848 -0.00000 -0.00000 -0.00000 -0.00001 2.55848 R4 2.28532 -0.00000 0.00001 -0.00000 0.00001 2.28533 R5 2.86193 0.00000 -0.00001 0.00000 -0.00000 2.86192 R6 2.28573 0.00000 0.00000 -0.00000 0.00000 2.28573 R7 2.85910 -0.00000 0.00004 -0.00000 0.00003 2.85913 R8 2.57011 0.00000 -0.00003 0.00000 -0.00002 2.57009 R9 2.89845 -0.00000 -0.00006 0.00000 -0.00006 2.89839 R10 2.07525 -0.00000 -0.00000 -0.00000 -0.00001 2.07524 R11 2.07406 0.00001 0.00000 -0.00000 0.00000 2.07406 R12 2.07189 -0.00002 -0.00001 -0.00000 -0.00001 2.07189 R13 2.06258 0.00001 0.00004 -0.00000 0.00004 2.06262 R14 1.84565 -0.00000 -0.00000 0.00000 -0.00000 1.84565 R15 1.84410 -0.00000 0.00001 0.00000 0.00001 1.84410 A1 2.16219 -0.00000 0.00000 -0.00000 0.00000 2.16219 A2 1.95081 -0.00000 0.00000 0.00000 0.00000 1.95081 A3 2.17018 0.00000 -0.00000 -0.00000 -0.00000 2.17018 A4 2.05771 0.00000 -0.00001 0.00000 -0.00001 2.05771 A5 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A6 2.16579 0.00000 0.00001 0.00000 0.00001 2.16580 A7 2.19749 -0.00001 -0.00016 -0.00001 -0.00017 2.19733 A8 2.13614 0.00001 0.00000 0.00000 0.00001 2.13614 A9 1.94951 0.00000 0.00016 0.00000 0.00016 1.94967 A10 1.95627 0.00000 0.00000 -0.00000 -0.00000 1.95627 A11 1.89334 0.00000 0.00000 -0.00000 0.00000 1.89334 A12 1.89133 -0.00000 0.00000 0.00000 0.00000 1.89134 A13 1.94636 0.00000 0.00001 -0.00000 0.00001 1.94637 A14 1.93893 0.00000 0.00005 -0.00000 0.00005 1.93898 A15 1.83249 -0.00000 -0.00008 0.00001 -0.00007 1.83242 A16 1.96951 -0.00002 0.00028 -0.00001 0.00027 1.96978 A17 1.89251 0.00001 -0.00010 -0.00000 -0.00010 1.89242 A18 1.88007 0.00001 -0.00007 0.00001 -0.00006 1.88000 A19 1.90579 0.00001 0.00014 0.00000 0.00014 1.90593 A20 1.93924 -0.00001 -0.00003 -0.00000 -0.00004 1.93920 A21 1.87373 -0.00000 -0.00025 -0.00000 -0.00025 1.87349 A22 1.86285 0.00000 -0.00000 0.00000 0.00000 1.86285 A23 1.85037 -0.00000 -0.00002 -0.00000 -0.00002 1.85035 D1 0.01600 0.00000 -0.00017 0.00002 -0.00015 0.01585 D2 -3.11762 -0.00000 -0.00022 0.00002 -0.00020 -3.11782 D3 -3.12603 0.00000 -0.00017 0.00003 -0.00014 -3.12617 D4 0.02354 -0.00000 -0.00021 0.00003 -0.00019 0.02335 D5 -3.14076 0.00000 -0.00001 -0.00000 -0.00001 -3.14077 D6 0.00040 -0.00000 -0.00001 0.00000 -0.00000 0.00039 D7 -3.09998 -0.00000 -0.00018 -0.00001 -0.00019 -3.10017 D8 -0.94325 0.00000 -0.00016 -0.00002 -0.00018 -0.94342 D9 1.03730 -0.00000 -0.00025 -0.00001 -0.00026 1.03704 D10 0.05012 -0.00000 -0.00023 -0.00001 -0.00024 0.04988 D11 2.20685 -0.00000 -0.00021 -0.00002 -0.00022 2.20663 D12 -2.09579 -0.00000 -0.00030 -0.00001 -0.00031 -2.09609 D13 -2.18563 0.00001 -0.00427 0.00004 -0.00422 -2.18985 D14 1.98406 0.00001 -0.00455 0.00004 -0.00451 1.97955 D15 -0.03857 0.00000 -0.00418 0.00004 -0.00413 -0.04271 D16 0.96654 -0.00001 -0.00435 0.00003 -0.00433 0.96221 D17 -1.14696 -0.00002 -0.00464 0.00003 -0.00461 -1.15157 D18 3.11360 -0.00002 -0.00426 0.00003 -0.00424 3.10936 D19 -0.00085 -0.00000 0.00006 -0.00004 0.00002 -0.00083 D20 3.13060 0.00002 0.00014 -0.00002 0.00012 3.13071 D21 -3.07715 -0.00000 -0.00043 -0.00003 -0.00046 -3.07761 D22 -0.97122 -0.00000 -0.00027 -0.00003 -0.00031 -0.97153 D23 1.09228 0.00000 -0.00051 -0.00003 -0.00055 1.09173 D24 1.07935 -0.00000 -0.00045 -0.00002 -0.00047 1.07888 D25 -3.09790 -0.00000 -0.00029 -0.00003 -0.00032 -3.09822 D26 -1.03440 -0.00000 -0.00053 -0.00003 -0.00056 -1.03496 D27 -0.95838 -0.00000 -0.00039 -0.00003 -0.00042 -0.95880 D28 1.14755 -0.00000 -0.00023 -0.00003 -0.00027 1.14729 D29 -3.07214 -0.00000 -0.00047 -0.00003 -0.00050 -3.07264 Item Value Threshold Converged? Maximum Force 0.000024 0.002500 YES RMS Force 0.000007 0.001667 YES Maximum Displacement 0.007836 0.010000 YES RMS Displacement 0.001869 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5521 -DE/DX = 0.0 ! ! R2 R(1,4) 1.204 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3539 -DE/DX = 0.0 ! ! R4 R(2,6) 1.2093 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5145 -DE/DX = 0.0 ! ! R6 R(3,5) 1.2096 -DE/DX = 0.0 ! ! R7 R(3,8) 1.513 -DE/DX = 0.0 ! ! R8 R(3,10) 1.36 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5338 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0982 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0975 -DE/DX = 0.0 ! ! R12 R(8,13) 1.0964 -DE/DX = 0.0 ! ! R13 R(8,14) 1.0915 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9767 -DE/DX = 0.0 ! ! R15 R(10,16) 0.9759 -DE/DX = 0.0 ! ! A1 A(2,1,4) 123.8846 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7731 -DE/DX = 0.0 ! ! A3 A(4,1,9) 124.3423 -DE/DX = 0.0 ! ! A4 A(1,2,6) 117.8983 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.0095 -DE/DX = 0.0 ! ! A6 A(6,2,7) 124.0905 -DE/DX = 0.0 ! ! A7 A(5,3,8) 125.9071 -DE/DX = 0.0 ! ! A8 A(5,3,10) 122.3916 -DE/DX = 0.0 ! ! A9 A(8,3,10) 111.6985 -DE/DX = 0.0 ! ! A10 A(2,7,8) 112.0861 -DE/DX = 0.0 ! ! A11 A(2,7,11) 108.4802 -DE/DX = 0.0 ! ! A12 A(2,7,12) 108.3654 -DE/DX = 0.0 ! ! A13 A(8,7,11) 111.518 -DE/DX = 0.0 ! ! A14 A(8,7,12) 111.0925 -DE/DX = 0.0 ! ! A15 A(11,7,12) 104.9942 -DE/DX = 0.0 ! ! A16 A(3,8,7) 112.8446 -DE/DX = 0.0 ! ! A17 A(3,8,13) 108.433 -DE/DX = 0.0 ! ! A18 A(3,8,14) 107.7198 -DE/DX = 0.0 ! ! A19 A(7,8,13) 109.1939 -DE/DX = 0.0 ! ! A20 A(7,8,14) 111.1103 -DE/DX = 0.0 ! ! A21 A(13,8,14) 107.3569 -DE/DX = 0.0 ! ! A22 A(1,9,15) 106.7336 -DE/DX = 0.0 ! ! A23 A(3,10,16) 106.0185 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 0.9169 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -178.6266 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) -179.1081 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 1.3485 -DE/DX = 0.0 ! ! D5 D(2,1,9,15) -179.9521 -DE/DX = 0.0 ! ! D6 D(4,1,9,15) 0.0228 -DE/DX = 0.0 ! ! D7 D(1,2,7,8) -177.6155 -DE/DX = 0.0 ! ! D8 D(1,2,7,11) -54.044 -DE/DX = 0.0 ! ! D9 D(1,2,7,12) 59.433 -DE/DX = 0.0 ! ! D10 D(6,2,7,8) 2.8717 -DE/DX = 0.0 ! ! D11 D(6,2,7,11) 126.4433 -DE/DX = 0.0 ! ! D12 D(6,2,7,12) -120.0797 -DE/DX = 0.0 ! ! D13 D(5,3,8,7) -125.2273 -DE/DX = 0.0 ! ! D14 D(5,3,8,13) 113.678 -DE/DX = 0.0 ! ! D15 D(5,3,8,14) -2.21 -DE/DX = 0.0 ! ! D16 D(10,3,8,7) 55.3788 -DE/DX = 0.0 ! ! D17 D(10,3,8,13) -65.7159 -DE/DX = 0.0 ! ! D18 D(10,3,8,14) 178.3961 -DE/DX = 0.0 ! ! D19 D(5,3,10,16) -0.0487 -DE/DX = 0.0 ! ! D20 D(8,3,10,16) 179.3699 -DE/DX = 0.0 ! ! D21 D(2,7,8,3) -176.3078 -DE/DX = 0.0 ! ! D22 D(2,7,8,13) -55.6467 -DE/DX = 0.0 ! ! D23 D(2,7,8,14) 62.5829 -DE/DX = 0.0 ! ! D24 D(11,7,8,3) 61.8424 -DE/DX = 0.0 ! ! D25 D(11,7,8,13) -177.4965 -DE/DX = 0.0 ! ! D26 D(11,7,8,14) -59.2669 -DE/DX = 0.0 ! ! D27 D(12,7,8,3) -54.9112 -DE/DX = 0.0 ! ! D28 D(12,7,8,13) 65.7499 -DE/DX = 0.0 ! ! D29 D(12,7,8,14) -176.0205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552080 0.000000 3 C 5.164938 3.880468 0.000000 4 O 1.203975 2.437653 6.260137 0.000000 5 O 6.125430 4.835065 1.209557 7.210668 0.000000 6 O 2.372333 1.209341 4.302125 2.790087 5.177777 7 C 2.628746 1.514468 2.538396 3.751046 3.534880 8 C 3.967616 2.528426 1.512969 4.963500 2.428707 9 O 1.353891 2.408503 5.173293 2.263121 6.110044 10 O 5.373788 4.284619 1.360044 6.500306 2.252835 11 H 2.828795 2.134001 2.830880 3.985629 3.584235 12 H 2.866133 2.132055 2.771680 4.003651 3.897807 13 H 4.224017 2.733376 2.130771 5.086266 3.075721 14 H 4.269683 2.814591 2.117927 5.158141 2.555544 15 H 1.883710 3.245962 6.140035 2.315050 7.065964 16 H 6.277293 5.221399 1.880023 7.424942 2.278819 6 7 8 9 10 6 O 0.000000 7 C 2.410237 0.000000 8 C 2.801279 1.533793 0.000000 9 O 3.503642 2.766820 4.290823 0.000000 10 O 4.866111 2.895504 2.379149 5.188727 0.000000 11 H 3.127425 1.098174 2.189553 2.612373 3.276643 12 H 3.094485 1.097547 2.183751 2.704305 2.576400 13 H 2.679894 2.158784 1.096398 4.742078 2.679361 14 H 2.827874 2.179387 1.091472 4.731213 3.289013 15 H 4.234217 3.742177 5.263026 0.976677 6.106092 16 H 5.809854 3.787139 3.206764 5.991816 0.975854 11 12 13 14 15 11 H 0.000000 12 H 1.741915 0.000000 13 H 3.083187 2.547618 0.000000 14 H 2.538666 3.091413 1.762782 0.000000 15 H 3.542212 3.627375 5.683541 5.674086 0.000000 16 H 4.009227 3.469732 3.540942 3.985678 6.886315 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492784 -0.257060 -0.056390 2 6 0 1.173616 0.551570 0.065545 3 6 0 -2.665629 0.002390 -0.063385 4 8 0 3.589147 0.223951 0.070780 5 8 0 -3.563083 0.217189 -0.845348 6 8 0 1.255400 1.737909 0.285583 7 6 0 -0.135045 -0.195100 -0.087754 8 6 0 -1.346792 0.741252 -0.001529 9 8 0 2.258117 -1.563814 -0.321615 10 8 0 -2.749296 -0.958227 0.895747 11 1 0 -0.114815 -0.741007 -1.040414 12 1 0 -0.181606 -0.973478 0.684626 13 1 0 -1.305437 1.298345 0.941883 14 1 0 -1.337199 1.472233 -0.812014 15 1 0 3.130137 -1.999531 -0.381876 16 1 0 -3.626957 -1.370932 0.787689 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2022526 0.5658066 0.5114093 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22555 -19.20527 -19.17797 -19.16836 -19.14751 Alpha occ. eigenvalues -- -10.34439 -10.33017 -10.31014 -10.22273 -10.21488 Alpha occ. eigenvalues -- -1.13298 -1.11289 -1.07658 -1.04200 -1.02260 Alpha occ. eigenvalues -- -0.82016 -0.74160 -0.67604 -0.61338 -0.57705 Alpha occ. eigenvalues -- -0.52694 -0.50612 -0.50380 -0.48584 -0.47866 Alpha occ. eigenvalues -- -0.46821 -0.45706 -0.44050 -0.43031 -0.40207 Alpha occ. eigenvalues -- -0.39871 -0.39163 -0.37298 -0.34308 -0.32711 Alpha occ. eigenvalues -- -0.31486 -0.28598 -0.27264 Alpha virt. eigenvalues -- -0.08551 -0.00058 0.04656 0.05346 0.06471 Alpha virt. eigenvalues -- 0.10489 0.13194 0.13501 0.17113 0.19283 Alpha virt. eigenvalues -- 0.20922 0.21572 0.23846 0.26312 0.30948 Alpha virt. eigenvalues -- 0.32948 0.36104 0.40995 0.49981 0.50134 Alpha virt. eigenvalues -- 0.52644 0.53003 0.56194 0.59015 0.60591 Alpha virt. eigenvalues -- 0.62540 0.65458 0.65599 0.66929 0.67134 Alpha virt. eigenvalues -- 0.68472 0.73038 0.76313 0.76791 0.80255 Alpha virt. eigenvalues -- 0.80601 0.81926 0.84688 0.84996 0.87714 Alpha virt. eigenvalues -- 0.89061 0.89657 0.91132 0.91766 0.93133 Alpha virt. eigenvalues -- 0.94497 0.95656 1.00020 1.01570 1.02889 Alpha virt. eigenvalues -- 1.05018 1.06392 1.09239 1.10283 1.13954 Alpha virt. eigenvalues -- 1.15547 1.24752 1.32397 1.36212 1.36456 Alpha virt. eigenvalues -- 1.38370 1.40695 1.45080 1.49630 1.54558 Alpha virt. eigenvalues -- 1.57474 1.62182 1.64563 1.65352 1.68381 Alpha virt. eigenvalues -- 1.68644 1.71177 1.74174 1.74730 1.78437 Alpha virt. eigenvalues -- 1.79182 1.79848 1.80306 1.82164 1.86507 Alpha virt. eigenvalues -- 1.86871 1.87352 1.91135 1.93301 1.94933 Alpha virt. eigenvalues -- 1.99091 2.02709 2.06090 2.08080 2.09501 Alpha virt. eigenvalues -- 2.19511 2.25031 2.27810 2.32672 2.35662 Alpha virt. eigenvalues -- 2.37896 2.41489 2.42838 2.49845 2.51412 Alpha virt. eigenvalues -- 2.57340 2.62838 2.63435 2.65661 2.68245 Alpha virt. eigenvalues -- 2.73053 2.78167 2.82439 2.89684 2.93898 Alpha virt. eigenvalues -- 2.96026 3.03595 3.07129 3.17876 3.77125 Alpha virt. eigenvalues -- 3.81473 3.96956 4.02800 4.08404 4.23111 Alpha virt. eigenvalues -- 4.27145 4.35878 4.54824 4.73952 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.528106 2 C 0.403709 3 C 0.560962 4 O -0.415530 5 O -0.452213 6 O -0.400086 7 C -0.371832 8 C -0.332660 9 O -0.567073 10 O -0.564555 11 H 0.191195 12 H 0.205345 13 H 0.192752 14 H 0.190389 15 H 0.419853 16 H 0.411638 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.528106 2 C 0.403709 3 C 0.560962 4 O -0.415530 5 O -0.452213 6 O -0.400086 7 C 0.024708 8 C 0.050481 9 O -0.147220 10 O -0.152917 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2024.4660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2635 Y= -3.8346 Z= 0.4395 Tot= 3.8687 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H6O5\MILO\09-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\alpha_ketoglutaric_acid_3328\\0,1\C,2. 0701817393,-1.4129961315,0.03192774\C,1.2956988979,-0.0680696259,0.049 3095709\C,-2.345286749,1.2614526586,-0.1340565472\O,3.2654636621,-1.50 07995183,0.1465917243\O,-3.0464037288,1.8068380323,-0.955042504\O,1.93 4919961,0.9514902999,0.1693091317\C,-0.2129998483,-0.1144968575,-0.074 3209615\C,-0.8329247221,1.2881885822,-0.1005656054\O,1.238474689,-2.46 94400465,-0.1268490304\O,-2.8585648577,0.5439568972,0.9010589275\H,-0. 4709571429,-0.6858268404,-0.9760007386\H,-0.6103041788,-0.7063721661,0 .7602104834\H,-0.5156294939,1.8392805426,0.7925804799\H,-0.4913154621, 1.8527501978,-0.9699821186\H,1.7977234157,-3.2701514709,-0.1265175094\ H,-3.82865085,0.5894826641,0.8053982302\\Version=IA64L-G03RevC.02\Stat e=1-A\HF=-570.2708249\RMSD=5.225e-09\RMSF=1.129e-05\Dipole=-0.8047644, -1.2570014,0.2983425\PG=C01 [X(C5H6O5)]\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 28 minutes 17.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 20:47:13 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-27015.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29229. 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 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------- alpha_ketoglutaric_acid_3328 ---------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,2.0701817393,-1.4129961315,0.03192774 C,0,1.2956988979,-0.0680696259,0.0493095709 C,0,-2.345286749,1.2614526586,-0.1340565472 O,0,3.2654636621,-1.5007995183,0.1465917243 O,0,-3.0464037288,1.8068380323,-0.955042504 O,0,1.934919961,0.9514902999,0.1693091317 C,0,-0.2129998483,-0.1144968575,-0.0743209615 C,0,-0.8329247221,1.2881885822,-0.1005656054 O,0,1.238474689,-2.4694400465,-0.1268490304 O,0,-2.8585648577,0.5439568972,0.9010589275 H,0,-0.4709571429,-0.6858268404,-0.9760007386 H,0,-0.6103041788,-0.7063721661,0.7602104834 H,0,-0.5156294939,1.8392805426,0.7925804799 H,0,-0.4913154621,1.8527501978,-0.9699821186 H,0,1.7977234157,-3.2701514709,-0.1265175094 H,0,-3.82865085,0.5894826641,0.8053982302 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552080 0.000000 3 C 5.164938 3.880468 0.000000 4 O 1.203975 2.437653 6.260137 0.000000 5 O 6.125430 4.835065 1.209557 7.210668 0.000000 6 O 2.372333 1.209341 4.302125 2.790087 5.177777 7 C 2.628746 1.514468 2.538396 3.751046 3.534880 8 C 3.967616 2.528426 1.512969 4.963500 2.428707 9 O 1.353891 2.408503 5.173293 2.263121 6.110044 10 O 5.373788 4.284619 1.360044 6.500306 2.252835 11 H 2.828795 2.134001 2.830880 3.985629 3.584235 12 H 2.866133 2.132055 2.771680 4.003651 3.897807 13 H 4.224017 2.733376 2.130771 5.086266 3.075721 14 H 4.269683 2.814591 2.117927 5.158141 2.555544 15 H 1.883710 3.245962 6.140035 2.315050 7.065964 16 H 6.277293 5.221399 1.880023 7.424942 2.278819 6 7 8 9 10 6 O 0.000000 7 C 2.410237 0.000000 8 C 2.801279 1.533793 0.000000 9 O 3.503642 2.766820 4.290823 0.000000 10 O 4.866111 2.895504 2.379149 5.188727 0.000000 11 H 3.127425 1.098174 2.189553 2.612373 3.276643 12 H 3.094485 1.097547 2.183751 2.704305 2.576400 13 H 2.679894 2.158784 1.096398 4.742078 2.679361 14 H 2.827874 2.179387 1.091472 4.731213 3.289013 15 H 4.234217 3.742177 5.263026 0.976677 6.106092 16 H 5.809854 3.787139 3.206764 5.991816 0.975854 11 12 13 14 15 11 H 0.000000 12 H 1.741915 0.000000 13 H 3.083187 2.547618 0.000000 14 H 2.538666 3.091413 1.762782 0.000000 15 H 3.542212 3.627375 5.683541 5.674086 0.000000 16 H 4.009227 3.469732 3.540942 3.985678 6.886315 16 16 H 0.000000 Framework group C1[X(C5H6O5)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492784 -0.257060 -0.056390 2 6 0 1.173616 0.551570 0.065545 3 6 0 -2.665629 0.002390 -0.063385 4 8 0 3.589147 0.223951 0.070780 5 8 0 -3.563083 0.217189 -0.845348 6 8 0 1.255400 1.737909 0.285583 7 6 0 -0.135045 -0.195100 -0.087754 8 6 0 -1.346792 0.741252 -0.001529 9 8 0 2.258117 -1.563814 -0.321615 10 8 0 -2.749296 -0.958227 0.895747 11 1 0 -0.114815 -0.741007 -1.040414 12 1 0 -0.181606 -0.973478 0.684626 13 1 0 -1.305437 1.298345 0.941883 14 1 0 -1.337199 1.472233 -0.812014 15 1 0 3.130137 -1.999531 -0.381876 16 1 0 -3.626957 -1.370932 0.787689 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2022526 0.5658066 0.5114093 120 basis functions, 186 primitive gaussians, 120 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 509.3817042441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -566.537206178 A.U. after 12 cycles Convg = 0.7872D-08 -V/T = 2.0075 S**2 = 0.0000 NROrb= 120 NOA= 38 NOB= 38 NVA= 82 NVB= 82 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 = 64.8827 Anisotropy = 68.8367 XX= 79.3289 YX= 35.7394 ZX= 6.3405 XY= 74.4351 YY= 14.2091 ZY= -15.7785 XZ= 13.4069 YZ= -17.5676 ZZ= 101.1101 Eigenvalues: -20.3128 104.1870 110.7738 2 C Isotropic = 29.8215 Anisotropy = 125.0961 XX= -43.2479 YX= 44.3051 ZX= 5.2168 XY= 33.7228 YY= 22.0661 ZY= -16.2121 XZ= 3.2213 YZ= -14.1906 ZZ= 110.6464 Eigenvalues: -62.0828 38.3284 113.2189 3 C Isotropic = 51.9933 Anisotropy = 89.1493 XX= 64.7500 YX= -41.7183 ZX= 13.5334 XY= -59.2176 YY= 29.6798 ZY= 50.3924 XZ= 30.9320 YZ= 63.0379 ZZ= 61.5502 Eigenvalues: -40.8475 85.4013 111.4262 4 O Isotropic = -64.8124 Anisotropy = 584.6737 XX= -321.5180 YX= -53.8827 ZX= -29.8970 XY= 26.0858 YY= -177.0337 ZY= -98.5066 XZ= -15.3968 YZ= -103.1191 ZZ= 304.1146 Eigenvalues: -324.6709 -194.7364 324.9701 5 O Isotropic = -84.4109 Anisotropy = 545.7761 XX= -155.1837 YX= -105.1246 ZX= -155.3231 XY= -96.3070 YY= -10.7112 ZY= 246.2880 XZ= -176.8082 YZ= 245.7139 ZZ= -87.3377 Eigenvalues: -330.9267 -201.7458 279.4399 6 O Isotropic = -330.3014 Anisotropy = 1092.9337 XX= -391.5031 YX= 118.9227 ZX= 5.5058 XY= -12.1456 YY= -955.3005 ZY= -249.5257 XZ= -13.7845 YZ= -228.4146 ZZ= 355.8994 Eigenvalues: -1001.9019 -387.3234 398.3211 7 C Isotropic = 167.9203 Anisotropy = 46.1178 XX= 197.2259 YX= 3.4118 ZX= 0.2726 XY= 13.7486 YY= 147.3827 ZY= -4.0430 XZ= 0.8522 YZ= -7.4046 ZZ= 159.1522 Eigenvalues: 143.8017 161.2937 198.6655 8 C Isotropic = 178.1581 Anisotropy = 34.8686 XX= 192.0674 YX= 16.9533 ZX= -3.4847 XY= 11.7816 YY= 177.3778 ZY= -7.2006 XZ= 0.3011 YZ= -4.5379 ZZ= 165.0291 Eigenvalues: 161.9141 171.1563 201.4038 9 O Isotropic = 159.5510 Anisotropy = 175.7902 XX= 2.4199 YX= 97.0209 ZX= 13.1087 XY= 4.9109 YY= 264.6626 ZY= 11.3595 XZ= -6.5764 YZ= 13.5191 ZZ= 211.5704 Eigenvalues: -7.1407 209.0492 276.7445 10 O Isotropic = 159.6404 Anisotropy = 179.3653 XX= 39.2759 YX= -58.1333 ZX= -29.7563 XY= 22.2298 YY= 229.0621 ZY= -23.5407 XZ= -120.4546 YZ= -81.5623 ZZ= 210.5833 Eigenvalues: 5.2377 194.4662 279.2173 11 H Isotropic = 28.5637 Anisotropy = 6.2101 XX= 29.6889 YX= -1.7739 ZX= -0.2414 XY= -3.1637 YY= 26.7272 ZY= 2.6156 XZ= -0.5826 YZ= 4.0139 ZZ= 29.2750 Eigenvalues: 23.8537 29.1336 32.7038 12 H Isotropic = 28.4375 Anisotropy = 5.0730 XX= 30.0159 YX= -0.8210 ZX= -0.5204 XY= -1.9818 YY= 28.4362 ZY= -3.1729 XZ= -1.4828 YZ= -4.7402 ZZ= 26.8603 Eigenvalues: 23.2064 30.2866 31.8194 13 H Isotropic = 29.0549 Anisotropy = 7.5071 XX= 28.1161 YX= 0.0572 ZX= 0.1454 XY= 0.8855 YY= 29.2431 ZY= 4.3943 XZ= -1.0675 YZ= 4.6589 ZZ= 29.8053 Eigenvalues: 24.8556 28.2494 34.0596 14 H Isotropic = 29.7724 Anisotropy = 8.7835 XX= 29.0526 YX= 0.3745 ZX= -0.4561 XY= -0.9805 YY= 31.2118 ZY= -5.5952 XZ= 2.0377 YZ= -5.0141 ZZ= 29.0529 Eigenvalues: 24.6781 29.0111 35.6281 15 H Isotropic = 26.0568 Anisotropy = 10.8899 XX= 25.2712 YX= -5.3429 ZX= -1.0356 XY= -6.8998 YY= 28.3850 ZY= 0.5680 XZ= -1.4576 YZ= 0.6089 ZZ= 24.5141 Eigenvalues: 20.4144 24.4391 33.3167 16 H Isotropic = 26.6958 Anisotropy = 13.0878 XX= 28.9366 YX= 4.6851 ZX= -3.0894 XY= 6.9731 YY= 28.4994 ZY= 0.5968 XZ= -5.6649 YZ= -0.8525 ZZ= 22.6513 Eigenvalues: 19.4396 25.2267 35.4210 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19059 -19.16816 -19.15256 -19.14044 -19.11561 Alpha occ. eigenvalues -- -10.33324 -10.31678 -10.30012 -10.20877 -10.20238 Alpha occ. eigenvalues -- -1.17469 -1.15204 -1.12655 -1.08408 -1.06045 Alpha occ. eigenvalues -- -0.84567 -0.76485 -0.69592 -0.62624 -0.59463 Alpha occ. eigenvalues -- -0.54491 -0.51776 -0.50796 -0.49688 -0.48754 Alpha occ. eigenvalues -- -0.48192 -0.46649 -0.45095 -0.43020 -0.41292 Alpha occ. eigenvalues -- -0.40104 -0.39716 -0.37493 -0.34457 -0.32683 Alpha occ. eigenvalues -- -0.32309 -0.28967 -0.27542 Alpha virt. eigenvalues -- -0.07136 0.01489 0.06110 0.09483 0.10693 Alpha virt. eigenvalues -- 0.14748 0.16304 0.17023 0.19681 0.22589 Alpha virt. eigenvalues -- 0.23460 0.24383 0.26631 0.31905 0.34859 Alpha virt. eigenvalues -- 0.36492 0.42800 0.52040 0.66693 0.68410 Alpha virt. eigenvalues -- 0.70605 0.72491 0.74538 0.76688 0.77674 Alpha virt. eigenvalues -- 0.79247 0.82940 0.84472 0.84834 0.88187 Alpha virt. eigenvalues -- 0.93717 0.96475 0.97097 0.98302 0.99889 Alpha virt. eigenvalues -- 1.06622 1.09622 1.18125 1.24200 1.27760 Alpha virt. eigenvalues -- 1.38624 1.42481 1.44397 1.48587 1.52699 Alpha virt. eigenvalues -- 1.53828 1.58313 1.58624 1.60303 1.60815 Alpha virt. eigenvalues -- 1.63042 1.63762 1.66838 1.67569 1.70995 Alpha virt. eigenvalues -- 1.73362 1.78447 1.94521 1.98947 2.01456 Alpha virt. eigenvalues -- 2.04595 2.06037 2.17824 2.19747 2.23542 Alpha virt. eigenvalues -- 2.25720 2.30312 2.39037 2.47892 2.54880 Alpha virt. eigenvalues -- 2.58727 2.59107 2.62692 2.75104 2.77370 Alpha virt. eigenvalues -- 2.83729 2.85703 3.13271 3.14820 3.20975 Alpha virt. eigenvalues -- 3.39854 3.60182 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.629694 2 C 0.375860 3 C 0.627932 4 O -0.460793 5 O -0.489138 6 O -0.420637 7 C -0.382500 8 C -0.372238 9 O -0.474945 10 O -0.472958 11 H 0.210055 12 H 0.225058 13 H 0.217424 14 H 0.209575 15 H 0.293491 16 H 0.284118 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.629694 2 C 0.375860 3 C 0.627932 4 O -0.460793 5 O -0.489138 6 O -0.420637 7 C 0.052614 8 C 0.054761 9 O -0.181453 10 O -0.188839 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2023.7003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1802 Y= -3.7867 Z= 0.3918 Tot= 3.8112 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H6O5\MILO\09-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\alpha_ketoglutaric_acid _3328\\0,1\C,0,2.0701817393,-1.4129961315,0.03192774\C,0,1.2956988979, -0.0680696259,0.0493095709\C,0,-2.345286749,1.2614526586,-0.1340565472 \O,0,3.2654636621,-1.5007995183,0.1465917243\O,0,-3.0464037288,1.80683 80323,-0.955042504\O,0,1.934919961,0.9514902999,0.1693091317\C,0,-0.21 29998483,-0.1144968575,-0.0743209615\C,0,-0.8329247221,1.2881885822,-0 .1005656054\O,0,1.238474689,-2.4694400465,-0.1268490304\O,0,-2.8585648 577,0.5439568972,0.9010589275\H,0,-0.4709571429,-0.6858268404,-0.97600 07386\H,0,-0.6103041788,-0.7063721661,0.7602104834\H,0,-0.5156294939,1 .8392805426,0.7925804799\H,0,-0.4913154621,1.8527501978,-0.9699821186\ H,0,1.7977234157,-3.2701514709,-0.1265175094\H,0,-3.82865085,0.5894826 641,0.8053982302\\Version=IA64L-G03RevC.02\State=1-A\HF=-566.5372062\R MSD=7.872e-09\Dipole=-0.767295,-1.2576953,0.2788917\PG=C01 [X(C5H6O5)] \\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 28.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 20:47:42 2007.