Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18919.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------- D_Glyceraldehyde_3856 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.9692 1.3099 -0.1511 O -1.5175 0.6446 -1.3718 O 2.2323 -0.8434 1.1946 C 0.4958 -0.0363 -0.1332 C -1.0513 -0.018 -0.2021 C 1.029 -0.7238 1.0242 H 1.9471 1.2478 -0.1831 H -2.4955 0.6103 -1.3034 H 0.8722 -0.5338 -1.0313 H -1.4457 -1.0364 -0.2202 H -1.4673 0.4993 0.6655 H 0.4318 -1.1202 1.7119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4271 estimate D2E/DX2 ! ! R2 R(1,7) 0.9804 estimate D2E/DX2 ! ! R3 R(2,5) 1.4229 estimate D2E/DX2 ! ! R4 R(2,8) 0.981 estimate D2E/DX2 ! ! R5 R(3,6) 1.2212 estimate D2E/DX2 ! ! R6 R(4,5) 1.5487 estimate D2E/DX2 ! ! R7 R(4,6) 1.4479 estimate D2E/DX2 ! ! R8 R(4,9) 1.0935 estimate D2E/DX2 ! ! R9 R(5,10) 1.0923 estimate D2E/DX2 ! ! R10 R(5,11) 1.0924 estimate D2E/DX2 ! ! R11 R(6,12) 0.9933 estimate D2E/DX2 ! ! A1 A(4,1,7) 105.7555 estimate D2E/DX2 ! ! A2 A(5,2,8) 104.6579 estimate D2E/DX2 ! ! A3 A(1,4,5) 108.6424 estimate D2E/DX2 ! ! A4 A(1,4,6) 109.6188 estimate D2E/DX2 ! ! A5 A(1,4,9) 107.7387 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1438 estimate D2E/DX2 ! ! A7 A(5,4,9) 108.2211 estimate D2E/DX2 ! ! A8 A(6,4,9) 108.2839 estimate D2E/DX2 ! ! A9 A(2,5,4) 111.677 estimate D2E/DX2 ! ! A10 A(2,5,10) 107.5932 estimate D2E/DX2 ! ! A11 A(2,5,11) 107.9147 estimate D2E/DX2 ! ! A12 A(4,5,10) 110.5134 estimate D2E/DX2 ! ! A13 A(4,5,11) 110.528 estimate D2E/DX2 ! ! A14 A(10,5,11) 108.4921 estimate D2E/DX2 ! ! A15 A(3,6,4) 121.3924 estimate D2E/DX2 ! ! A16 A(3,6,12) 117.1756 estimate D2E/DX2 ! ! A17 A(4,6,12) 121.4317 estimate D2E/DX2 ! ! D1 D(7,1,4,5) -175.3251 estimate D2E/DX2 ! ! D2 D(7,1,4,6) 59.3273 estimate D2E/DX2 ! ! D3 D(7,1,4,9) -58.2995 estimate D2E/DX2 ! ! D4 D(8,2,5,4) -179.0484 estimate D2E/DX2 ! ! D5 D(8,2,5,10) 59.5097 estimate D2E/DX2 ! ! D6 D(8,2,5,11) -57.3751 estimate D2E/DX2 ! ! D7 D(1,4,5,2) 58.5841 estimate D2E/DX2 ! ! D8 D(1,4,5,10) 178.3197 estimate D2E/DX2 ! ! D9 D(1,4,5,11) -61.5674 estimate D2E/DX2 ! ! D10 D(6,4,5,2) -178.7635 estimate D2E/DX2 ! ! D11 D(6,4,5,10) -59.0279 estimate D2E/DX2 ! ! D12 D(6,4,5,11) 61.085 estimate D2E/DX2 ! ! D13 D(9,4,5,2) -58.1325 estimate D2E/DX2 ! ! D14 D(9,4,5,10) 61.6031 estimate D2E/DX2 ! ! D15 D(9,4,5,11) -178.284 estimate D2E/DX2 ! ! D16 D(1,4,6,3) -59.539 estimate D2E/DX2 ! ! D17 D(1,4,6,12) 120.6266 estimate D2E/DX2 ! ! D18 D(5,4,6,3) 178.3426 estimate D2E/DX2 ! ! D19 D(5,4,6,12) -1.4918 estimate D2E/DX2 ! ! D20 D(9,4,6,3) 57.7466 estimate D2E/DX2 ! ! D21 D(9,4,6,12) -122.0877 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 59 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.848931 0.000000 3 O 2.836024 4.781376 0.000000 4 C 1.427124 2.459905 2.330214 0.000000 5 C 2.418334 1.422877 3.662524 1.548742 0.000000 6 C 2.349647 3.754730 1.221176 1.447941 2.515872 7 H 0.980392 3.712184 2.520419 1.938472 3.254691 8 H 3.717712 0.980989 5.541240 3.276482 1.921805 9 H 2.045334 2.686119 2.626853 1.093511 2.157191 10 H 3.367735 2.038896 3.945452 2.185679 1.092253 11 H 2.694520 2.043092 3.971125 2.185990 1.092422 12 H 3.108851 4.052591 1.893678 2.140871 2.660418 6 7 8 9 10 6 C 0.000000 7 H 2.487506 0.000000 8 H 4.429407 4.625816 0.000000 9 H 2.070209 2.246987 3.567129 0.000000 10 H 2.787542 4.090237 2.233164 2.506621 0.000000 11 H 2.802883 3.597013 2.223979 3.069151 1.772937 12 H 0.993334 3.390366 4.544860 2.839536 2.695374 11 12 11 H 0.000000 12 H 2.706347 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125606 1.377664 0.285989 2 8 0 -2.343311 0.055819 -0.237062 3 8 0 2.430091 -0.211580 -0.168636 4 6 0 0.116563 0.054802 -0.249395 5 6 0 -1.187481 -0.651201 0.197404 6 6 0 1.327714 -0.635984 0.141068 7 1 0 0.925382 1.808559 -0.082599 8 1 0 -3.098300 -0.465413 0.110281 9 1 0 0.104694 0.136748 -1.339767 10 1 0 -1.240014 -1.658702 -0.221164 11 1 0 -1.228865 -0.725870 1.286485 12 1 0 1.297233 -1.476246 0.669976 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7006214 2.0704421 1.7661530 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7860579757 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.529268669 A.U. after 14 cycles Convg = 0.5923D-08 -V/T = 2.0078 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16105 -19.15531 -19.15164 -10.27507 -10.25017 Alpha occ. eigenvalues -- -10.24797 -1.06262 -1.02970 -1.01462 -0.77802 Alpha occ. eigenvalues -- -0.66212 -0.60719 -0.54222 -0.52166 -0.48706 Alpha occ. eigenvalues -- -0.45618 -0.43912 -0.41750 -0.39723 -0.35549 Alpha occ. eigenvalues -- -0.33589 -0.29598 -0.27439 -0.26005 Alpha virt. eigenvalues -- -0.05001 0.05818 0.08713 0.11885 0.13456 Alpha virt. eigenvalues -- 0.15078 0.16513 0.19038 0.23379 0.24191 Alpha virt. eigenvalues -- 0.30154 0.32000 0.52543 0.54060 0.54930 Alpha virt. eigenvalues -- 0.57656 0.61525 0.65306 0.67232 0.70576 Alpha virt. eigenvalues -- 0.71773 0.77695 0.81371 0.82273 0.84593 Alpha virt. eigenvalues -- 0.86432 0.87096 0.90425 0.93221 0.94441 Alpha virt. eigenvalues -- 0.97663 0.99998 1.00296 1.05140 1.07638 Alpha virt. eigenvalues -- 1.09857 1.21338 1.26455 1.27572 1.35884 Alpha virt. eigenvalues -- 1.47076 1.47504 1.53114 1.62010 1.67912 Alpha virt. eigenvalues -- 1.68196 1.71914 1.74165 1.75512 1.77202 Alpha virt. eigenvalues -- 1.86066 1.91065 1.95436 1.98433 2.06198 Alpha virt. eigenvalues -- 2.10137 2.11575 2.16366 2.21794 2.22723 Alpha virt. eigenvalues -- 2.35507 2.36202 2.40662 2.46050 2.50260 Alpha virt. eigenvalues -- 2.58865 2.63537 2.68931 2.83740 2.88359 Alpha virt. eigenvalues -- 2.94900 3.01279 3.71995 3.75453 3.89926 Alpha virt. eigenvalues -- 4.16516 4.28229 4.52304 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.606425 2 O -0.607870 3 O -0.406964 4 C 0.069676 5 C -0.045129 6 C 0.247862 7 H 0.402645 8 H 0.394315 9 H 0.161254 10 H 0.126185 11 H 0.136720 12 H 0.127731 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.203780 2 O -0.213555 3 O -0.406964 4 C 0.230930 5 C 0.217776 6 C 0.375593 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 653.9090 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4692 Y= -2.4588 Z= 0.3722 Tot= 2.8884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.098429935 RMS 0.016473367 Step number 1 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01333 0.01389 0.01455 0.01455 Eigenvalues --- 0.04849 0.04851 0.05469 0.05597 0.08392 Eigenvalues --- 0.11670 0.13903 0.16000 0.16000 0.16000 Eigenvalues --- 0.18207 0.20040 0.22000 0.22052 0.27758 Eigenvalues --- 0.34410 0.34534 0.34554 0.38516 0.41405 Eigenvalues --- 0.42030 0.48880 0.51193 0.51309 0.94864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=9.813D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.347D-02. Angle between NR and scaled steps= 56.44 degrees. Angle between quadratic step and forces= 28.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05731828 RMS(Int)= 0.00145598 Iteration 2 RMS(Cart)= 0.00150527 RMS(Int)= 0.00077166 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00077166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69687 0.00183 0.00000 0.00409 0.00409 2.70096 R2 1.85267 -0.00769 0.00000 -0.01408 -0.01408 1.83860 R3 2.68885 0.00261 0.00000 0.00576 0.00576 2.69461 R4 1.85380 -0.01124 0.00000 -0.02061 -0.02061 1.83320 R5 2.30769 0.00267 0.00000 0.00272 0.00272 2.31041 R6 2.92670 -0.01770 0.00000 -0.05691 -0.05691 2.86979 R7 2.73621 0.04611 0.00000 0.11015 0.11015 2.84636 R8 2.06644 0.00668 0.00000 0.01770 0.01770 2.08414 R9 2.06406 0.00665 0.00000 0.01754 0.01754 2.08160 R10 2.06438 0.00618 0.00000 0.01631 0.01631 2.08069 R11 1.87713 0.09843 0.00000 0.18847 0.18847 2.06560 A1 1.84578 -0.00002 0.00000 -0.00010 -0.00010 1.84568 A2 1.82662 0.00711 0.00000 0.03675 0.03675 1.86338 A3 1.89617 -0.00061 0.00000 -0.00673 -0.00696 1.88921 A4 1.91321 0.00010 0.00000 -0.00554 -0.00581 1.90740 A5 1.88040 0.00315 0.00000 0.03744 0.03747 1.91786 A6 1.99218 -0.00250 0.00000 -0.02005 -0.02025 1.97194 A7 1.88882 -0.00003 0.00000 -0.00085 -0.00093 1.88789 A8 1.88991 0.00023 0.00000 -0.00054 -0.00064 1.88927 A9 1.94913 -0.01535 0.00000 -0.05781 -0.05754 1.89159 A10 1.87786 0.01147 0.00000 0.06404 0.06217 1.94002 A11 1.88347 0.01116 0.00000 0.06664 0.06534 1.94881 A12 1.92882 -0.00431 0.00000 -0.04144 -0.04122 1.88760 A13 1.92908 -0.00229 0.00000 -0.02678 -0.02636 1.90271 A14 1.89354 0.00036 0.00000 0.00134 -0.00167 1.89188 A15 2.11870 -0.00370 0.00000 -0.01460 -0.01476 2.10394 A16 2.04510 0.00836 0.00000 0.04096 0.04080 2.08590 A17 2.11938 -0.00465 0.00000 -0.02628 -0.02644 2.09295 D1 -3.06000 -0.00265 0.00000 -0.03863 -0.03866 -3.09866 D2 1.03546 0.00083 0.00000 -0.00525 -0.00520 1.03025 D3 -1.01752 -0.00130 0.00000 -0.02291 -0.02293 -1.04044 D4 -3.12498 -0.00061 0.00000 -0.00382 -0.00391 -3.12890 D5 1.03864 0.00660 0.00000 0.04082 0.04353 1.08217 D6 -1.00138 -0.00561 0.00000 -0.02887 -0.03149 -1.03288 D7 1.02249 0.00280 0.00000 0.04551 0.04528 1.06776 D8 3.11227 0.00427 0.00000 0.06042 0.06049 -3.11043 D9 -1.07455 0.00043 0.00000 0.01777 0.01775 -1.05680 D10 -3.12001 0.00075 0.00000 0.01951 0.01938 -3.10063 D11 -1.03023 0.00222 0.00000 0.03443 0.03459 -0.99564 D12 1.06614 -0.00162 0.00000 -0.00823 -0.00814 1.05800 D13 -1.01460 -0.00060 0.00000 0.00523 0.00508 -1.00952 D14 1.07518 0.00088 0.00000 0.02015 0.02029 1.09547 D15 -3.11164 -0.00296 0.00000 -0.02251 -0.02244 -3.13408 D16 -1.03915 -0.00072 0.00000 0.00684 0.00691 -1.03225 D17 2.10533 -0.00232 0.00000 -0.02645 -0.02639 2.07895 D18 3.11267 0.00175 0.00000 0.03385 0.03381 -3.13670 D19 -0.02604 0.00015 0.00000 0.00056 0.00052 -0.02551 D20 1.00787 0.00324 0.00000 0.04833 0.04830 1.05617 D21 -2.13083 0.00165 0.00000 0.01503 0.01501 -2.11582 Item Value Threshold Converged? Maximum Force 0.098430 0.002500 NO RMS Force 0.016473 0.001667 NO Maximum Displacement 0.121095 0.010000 NO RMS Displacement 0.057196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.781786 0.000000 3 O 2.868782 4.755211 0.000000 4 C 1.429286 2.388539 2.373903 0.000000 5 C 2.389167 1.425926 3.661832 1.518626 0.000000 6 C 2.394508 3.746827 1.222615 1.506230 2.522158 7 H 0.972944 3.636293 2.544512 1.935046 3.218610 8 H 3.646617 0.970085 5.541093 3.223217 1.942233 9 H 2.081238 2.601084 2.689896 1.102879 2.137058 10 H 3.333349 2.092932 3.891897 2.135857 1.101535 11 H 2.634724 2.098689 3.925899 2.146687 1.101053 12 H 3.213911 4.079371 2.001568 2.259601 2.682657 6 7 8 9 10 6 C 0.000000 7 H 2.515509 0.000000 8 H 4.448465 4.546170 0.000000 9 H 2.127292 2.291009 3.488257 0.000000 10 H 2.727917 4.042735 2.333663 2.460649 0.000000 11 H 2.769292 3.522205 2.323124 3.049162 1.786401 12 H 1.093066 3.496887 4.589762 2.961065 2.621901 11 12 11 H 0.000000 12 H 2.664058 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.066283 1.373174 0.304454 2 8 0 -2.310855 0.038680 -0.249329 3 8 0 2.439527 -0.164024 -0.179948 4 6 0 0.077566 0.060003 -0.259739 5 6 0 -1.165298 -0.672148 0.215096 6 6 0 1.355120 -0.637177 0.128233 7 1 0 0.852619 1.820958 -0.053014 8 1 0 -3.088714 -0.441102 0.075956 9 1 0 0.039577 0.124131 -1.360097 10 1 0 -1.138814 -1.694427 -0.194322 11 1 0 -1.145442 -0.737331 1.314039 12 1 0 1.316811 -1.558938 0.714476 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5698847 2.0850103 1.7787139 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.1347719856 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.545508266 A.U. after 13 cycles Convg = 0.4762D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012431123 RMS 0.003219510 Step number 2 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01333 0.01389 0.01453 0.01462 Eigenvalues --- 0.05082 0.05246 0.05545 0.06030 0.08205 Eigenvalues --- 0.11374 0.13630 0.15747 0.16000 0.16012 Eigenvalues --- 0.17878 0.19895 0.21964 0.22424 0.28084 Eigenvalues --- 0.34435 0.34446 0.34545 0.35803 0.41415 Eigenvalues --- 0.41963 0.47988 0.51207 0.51310 0.96148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.14856 -0.14856 Cosine: 0.946 > 0.500 Length: 1.057 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.07344384 RMS(Int)= 0.00288162 Iteration 2 RMS(Cart)= 0.00344861 RMS(Int)= 0.00005615 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00005602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70096 -0.00379 0.00027 -0.00489 -0.00462 2.69634 R2 1.83860 -0.00067 -0.00093 0.00005 -0.00088 1.83772 R3 2.69461 -0.00596 0.00038 -0.00755 -0.00717 2.68744 R4 1.83320 -0.00081 -0.00136 0.00025 -0.00111 1.83208 R5 2.31041 -0.01243 0.00018 -0.00683 -0.00665 2.30376 R6 2.86979 0.00050 -0.00376 0.00404 0.00028 2.87007 R7 2.84636 0.01055 0.00728 0.00819 0.01547 2.86183 R8 2.08414 0.00003 0.00117 -0.00091 0.00026 2.08440 R9 2.08160 0.00115 0.00116 0.00076 0.00192 2.08352 R10 2.08069 0.00050 0.00108 -0.00012 0.00095 2.08164 R11 2.06560 0.01108 0.01246 0.00187 0.01433 2.07993 A1 1.84568 0.00120 -0.00001 0.00385 0.00384 1.84952 A2 1.86338 0.00236 0.00243 0.00530 0.00772 1.87110 A3 1.88921 0.00221 -0.00046 0.00683 0.00630 1.89551 A4 1.90740 -0.00235 -0.00038 -0.00971 -0.01010 1.89730 A5 1.91786 0.00086 0.00248 0.00713 0.00952 1.92739 A6 1.97194 -0.00069 -0.00134 -0.00324 -0.00459 1.96735 A7 1.88789 0.00050 -0.00006 0.00638 0.00625 1.89414 A8 1.88927 -0.00046 -0.00004 -0.00687 -0.00689 1.88238 A9 1.89159 -0.00004 -0.00380 0.00408 0.00029 1.89188 A10 1.94002 0.00015 0.00411 -0.00351 0.00047 1.94049 A11 1.94881 0.00033 0.00432 -0.00167 0.00256 1.95137 A12 1.88760 -0.00011 -0.00272 0.00198 -0.00073 1.88687 A13 1.90271 0.00014 -0.00174 0.00285 0.00114 1.90385 A14 1.89188 -0.00048 -0.00011 -0.00348 -0.00379 1.88809 A15 2.10394 0.00185 -0.00098 0.00514 0.00416 2.10810 A16 2.08590 0.00214 0.00270 0.00519 0.00787 2.09378 A17 2.09295 -0.00400 -0.00175 -0.01032 -0.01208 2.08087 D1 -3.09866 -0.00190 -0.00256 -0.03317 -0.03577 -3.13443 D2 1.03025 -0.00099 -0.00034 -0.02745 -0.02780 1.00245 D3 -1.04044 0.00048 -0.00152 -0.01747 -0.01893 -1.05938 D4 -3.12890 0.00000 -0.00026 0.00401 0.00374 -3.12516 D5 1.08217 0.00007 0.00288 0.00111 0.00417 1.08634 D6 -1.03288 0.00036 -0.00208 0.00917 0.00692 -1.02596 D7 1.06776 0.00230 0.00299 0.14703 0.15003 1.21780 D8 -3.11043 0.00239 0.00400 0.14632 0.15034 -2.96009 D9 -1.05680 0.00183 0.00117 0.14485 0.14605 -0.91075 D10 -3.10063 0.00043 0.00128 0.13745 0.13872 -2.96191 D11 -0.99564 0.00052 0.00229 0.13673 0.13903 -0.85661 D12 1.05800 -0.00004 -0.00054 0.13527 0.13473 1.19273 D13 -1.00952 -0.00024 0.00034 0.13115 0.13146 -0.87806 D14 1.09547 -0.00015 0.00134 0.13044 0.13177 1.22724 D15 -3.13408 -0.00070 -0.00148 0.12897 0.12747 -3.00661 D16 -1.03225 0.00111 0.00046 0.01839 0.01886 -1.01339 D17 2.07895 0.00094 -0.00174 0.01879 0.01705 2.09600 D18 -3.13670 0.00041 0.00224 0.01864 0.02087 -3.11584 D19 -0.02551 0.00023 0.00003 0.01904 0.01906 -0.00646 D20 1.05617 0.00052 0.00319 0.01733 0.02052 1.07669 D21 -2.11582 0.00035 0.00099 0.01772 0.01871 -2.09711 Item Value Threshold Converged? Maximum Force 0.012431 0.002500 NO RMS Force 0.003220 0.001667 NO Maximum Displacement 0.234810 0.010000 NO RMS Displacement 0.073540 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.873662 0.000000 3 O 2.857461 4.752824 0.000000 4 C 1.426842 2.385887 2.381073 0.000000 5 C 2.392755 1.422134 3.663116 1.518773 0.000000 6 C 2.390696 3.741274 1.219095 1.514417 2.525253 7 H 0.972478 3.716811 2.518444 1.935232 3.222620 8 H 3.717524 0.969496 5.541406 3.223658 1.943732 9 H 2.085983 2.546680 2.699884 1.103019 2.141936 10 H 3.328901 2.090743 3.846199 2.136192 1.102551 11 H 2.575688 2.097548 3.969755 2.148028 1.101558 12 H 3.216842 4.058430 2.009472 2.265506 2.674921 6 7 8 9 10 6 C 0.000000 7 H 2.498184 0.000000 8 H 4.447785 4.610928 0.000000 9 H 2.129389 2.306660 3.451924 0.000000 10 H 2.667739 4.039533 2.338485 2.519210 0.000000 11 H 2.834077 3.473028 2.325561 3.050475 1.785190 12 H 1.100649 3.487524 4.572929 2.958041 2.500032 11 12 11 H 0.000000 12 H 2.764700 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.118370 1.392922 0.308071 2 8 0 -2.317869 -0.000546 -0.309116 3 8 0 2.429281 -0.207756 -0.204374 4 6 0 0.065838 0.078611 -0.244832 5 6 0 -1.178787 -0.617485 0.277692 6 6 0 1.341213 -0.652618 0.118736 7 1 0 0.921549 1.803942 -0.054806 8 1 0 -3.101244 -0.447155 0.046954 9 1 0 0.005102 0.125912 -1.345162 10 1 0 -1.116646 -1.683227 0.002100 11 1 0 -1.196104 -0.547180 1.376868 12 1 0 1.279500 -1.580299 0.707826 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3826315 2.0765972 1.7772225 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.8548068695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.546766776 A.U. after 13 cycles Convg = 0.6215D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008759086 RMS 0.002101068 Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00327 0.01232 0.01392 0.01412 0.01467 Eigenvalues --- 0.05098 0.05247 0.05854 0.06022 0.08416 Eigenvalues --- 0.11372 0.13654 0.15080 0.16010 0.16015 Eigenvalues --- 0.17791 0.19889 0.21870 0.22438 0.28057 Eigenvalues --- 0.31831 0.34437 0.34588 0.34682 0.41375 Eigenvalues --- 0.42053 0.47496 0.51211 0.51340 0.94878 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.68234 -0.59243 -0.08991 Cosine: 0.936 > 0.840 Length: 0.975 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05120641 RMS(Int)= 0.00174244 Iteration 2 RMS(Cart)= 0.00174403 RMS(Int)= 0.00008314 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00008311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69634 -0.00242 -0.00278 -0.00584 -0.00863 2.68771 R2 1.83772 -0.00013 -0.00187 0.00114 -0.00072 1.83699 R3 2.68744 -0.00328 -0.00437 -0.00698 -0.01135 2.67609 R4 1.83208 -0.00037 -0.00261 0.00092 -0.00169 1.83039 R5 2.30376 -0.00876 -0.00429 -0.00959 -0.01388 2.28987 R6 2.87007 -0.00063 -0.00493 -0.00045 -0.00537 2.86469 R7 2.86183 0.00733 0.02046 0.01156 0.03202 2.89385 R8 2.08440 -0.00007 0.00177 -0.00161 0.00016 2.08457 R9 2.08352 0.00093 0.00289 0.00172 0.00461 2.08813 R10 2.08164 -0.00011 0.00212 -0.00233 -0.00022 2.08143 R11 2.07993 0.00664 0.02672 -0.00055 0.02617 2.10610 A1 1.84952 0.00087 0.00261 0.00565 0.00826 1.85779 A2 1.87110 0.00176 0.00858 0.00868 0.01726 1.88836 A3 1.89551 0.00109 0.00367 0.00702 0.01058 1.90609 A4 1.89730 -0.00108 -0.00741 -0.00137 -0.00879 1.88851 A5 1.92739 0.00041 0.00987 0.00058 0.01035 1.93774 A6 1.96735 0.00001 -0.00495 0.00353 -0.00143 1.96592 A7 1.89414 -0.00032 0.00418 -0.00701 -0.00297 1.89117 A8 1.88238 -0.00010 -0.00476 -0.00282 -0.00756 1.87482 A9 1.89188 -0.00031 -0.00498 0.00263 -0.00235 1.88953 A10 1.94049 0.00024 0.00591 0.00241 0.00812 1.94862 A11 1.95137 0.00051 0.00762 -0.00406 0.00340 1.95477 A12 1.88687 0.00046 -0.00420 0.01162 0.00743 1.89430 A13 1.90385 -0.00074 -0.00160 -0.01078 -0.01234 1.89151 A14 1.88809 -0.00019 -0.00273 -0.00155 -0.00455 1.88354 A15 2.10810 0.00103 0.00151 0.00514 0.00662 2.11471 A16 2.09378 0.00141 0.00904 0.00629 0.01529 2.10907 A17 2.08087 -0.00244 -0.01062 -0.01099 -0.02164 2.05922 D1 -3.13443 -0.00076 -0.02788 -0.03654 -0.06452 3.08423 D2 1.00245 -0.00077 -0.01944 -0.04437 -0.06383 0.93862 D3 -1.05938 -0.00024 -0.01498 -0.04045 -0.05531 -1.11469 D4 -3.12516 0.00070 0.00220 0.03651 0.03872 -3.08644 D5 1.08634 0.00019 0.00676 0.01922 0.02623 1.11257 D6 -1.02596 -0.00010 0.00189 0.02233 0.02397 -1.00199 D7 1.21780 0.00059 0.10644 -0.02497 0.08148 1.29927 D8 -2.96009 0.00097 0.10802 -0.01382 0.09424 -2.86585 D9 -0.91075 0.00060 0.10125 -0.01507 0.08618 -0.82458 D10 -2.96191 -0.00002 0.09640 -0.01965 0.07674 -2.88517 D11 -0.85661 0.00036 0.09798 -0.00850 0.08950 -0.76711 D12 1.19273 -0.00001 0.09120 -0.00975 0.08144 1.27416 D13 -0.87806 -0.00035 0.09016 -0.02567 0.06447 -0.81359 D14 1.22724 0.00003 0.09174 -0.01452 0.07723 1.30447 D15 -3.00661 -0.00034 0.08496 -0.01577 0.06917 -2.93743 D16 -1.01339 0.00094 0.01349 0.05173 0.06522 -0.94816 D17 2.09600 0.00096 0.00926 0.06772 0.07699 2.17298 D18 -3.11584 0.00030 0.01728 0.04159 0.05885 -3.05699 D19 -0.00646 0.00033 0.01305 0.05757 0.07061 0.06416 D20 1.07669 0.00076 0.01835 0.05003 0.06838 1.14507 D21 -2.09711 0.00079 0.01412 0.06602 0.08014 -2.01697 Item Value Threshold Converged? Maximum Force 0.008759 0.002500 NO RMS Force 0.002101 0.001667 NO Maximum Displacement 0.161746 0.010000 NO RMS Displacement 0.051376 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.921847 0.000000 3 O 2.835642 4.752316 0.000000 4 C 1.422277 2.376742 2.394563 0.000000 5 C 2.395788 1.416128 3.666334 1.515930 0.000000 6 C 2.393479 3.739168 1.211749 1.531361 2.535794 7 H 0.972094 3.773165 2.467603 1.936639 3.225976 8 H 3.746894 0.968602 5.549249 3.221232 1.949414 9 H 2.089369 2.508594 2.734027 1.103106 2.137318 10 H 3.326027 2.093063 3.834561 2.141035 1.104988 11 H 2.534678 2.094566 3.974620 2.136342 1.101444 12 H 3.247108 4.032067 2.023639 2.277909 2.671337 6 7 8 9 10 6 C 0.000000 7 H 2.473224 0.000000 8 H 4.459102 4.649447 0.000000 9 H 2.138525 2.337793 3.430849 0.000000 10 H 2.645435 4.035665 2.363508 2.553586 0.000000 11 H 2.870860 3.427658 2.327934 3.036216 1.784124 12 H 1.114500 3.489665 4.563197 2.942188 2.412169 11 12 11 H 0.000000 12 H 2.838679 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.152602 1.401057 0.296025 2 8 0 -2.321318 -0.022326 -0.329187 3 8 0 2.424813 -0.223207 -0.193560 4 6 0 0.051284 0.089377 -0.244441 5 6 0 -1.188911 -0.583877 0.309352 6 6 0 1.336578 -0.669596 0.097677 7 1 0 0.984124 1.774407 -0.041832 8 1 0 -3.115211 -0.416998 0.060889 9 1 0 -0.031560 0.119721 -1.344013 10 1 0 -1.112215 -1.670168 0.122031 11 1 0 -1.210739 -0.428706 1.399592 12 1 0 1.243119 -1.637871 0.641570 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3337497 2.0724914 1.7741481 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.7955958221 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.547654328 A.U. after 14 cycles Convg = 0.2229D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001266841 RMS 0.000508893 Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 3.26D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00279 0.00788 0.01383 0.01399 0.01478 Eigenvalues --- 0.05112 0.05398 0.05876 0.06085 0.08408 Eigenvalues --- 0.11368 0.13770 0.15839 0.16014 0.16434 Eigenvalues --- 0.18460 0.19890 0.22137 0.22475 0.28321 Eigenvalues --- 0.34211 0.34545 0.34628 0.35515 0.41265 Eigenvalues --- 0.42457 0.49077 0.51230 0.51414 0.96256 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.98927 0.38233 -0.33217 -0.03943 Cosine: 0.942 > 0.500 Length: 0.768 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04340947 RMS(Int)= 0.00148579 Iteration 2 RMS(Cart)= 0.00158418 RMS(Int)= 0.00004635 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00004631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004631 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68771 -0.00127 -0.00146 -0.00565 -0.00712 2.68060 R2 1.83699 0.00032 -0.00087 0.00096 0.00009 1.83708 R3 2.67609 -0.00009 -0.00231 -0.00343 -0.00575 2.67035 R4 1.83039 0.00025 -0.00121 0.00070 -0.00051 1.82988 R5 2.28987 -0.00053 -0.00222 -0.00484 -0.00705 2.28282 R6 2.86469 0.00098 -0.00208 0.00300 0.00092 2.86561 R7 2.89385 0.00038 0.00975 0.00717 0.01692 2.91077 R8 2.08457 0.00039 0.00079 0.00056 0.00135 2.08592 R9 2.08813 -0.00038 0.00136 -0.00017 0.00119 2.08931 R10 2.08143 0.00012 0.00100 -0.00048 0.00052 2.08195 R11 2.10610 -0.00093 0.01248 -0.00034 0.01214 2.11824 A1 1.85779 -0.00077 0.00134 -0.00224 -0.00091 1.85688 A2 1.88836 -0.00053 0.00413 0.00092 0.00506 1.89341 A3 1.90609 -0.00019 0.00195 0.00378 0.00565 1.91174 A4 1.88851 0.00070 -0.00389 0.00498 0.00110 1.88961 A5 1.93774 -0.00025 0.00491 -0.00233 0.00249 1.94023 A6 1.96592 -0.00020 -0.00249 0.00150 -0.00100 1.96492 A7 1.89117 0.00021 0.00232 -0.00307 -0.00087 1.89030 A8 1.87482 -0.00027 -0.00251 -0.00507 -0.00756 1.86726 A9 1.88953 0.00026 -0.00214 0.00206 -0.00005 1.88948 A10 1.94862 -0.00029 0.00254 -0.00217 0.00030 1.94892 A11 1.95477 -0.00001 0.00349 0.00043 0.00386 1.95863 A12 1.89430 -0.00003 -0.00198 0.00364 0.00168 1.89598 A13 1.89151 0.00012 -0.00049 -0.00233 -0.00280 1.88872 A14 1.88354 -0.00003 -0.00142 -0.00155 -0.00312 1.88042 A15 2.11471 -0.00029 0.00089 0.00088 0.00175 2.11646 A16 2.10907 0.00006 0.00437 0.00327 0.00762 2.11669 A17 2.05922 0.00022 -0.00530 -0.00433 -0.00965 2.04957 D1 3.08423 -0.00036 -0.01412 -0.04424 -0.05842 3.02581 D2 0.93862 -0.00043 -0.00985 -0.05153 -0.06140 0.87721 D3 -1.11469 -0.00038 -0.00735 -0.04706 -0.05432 -1.16901 D4 -3.08644 0.00014 0.00082 0.03145 0.03227 -3.05417 D5 1.11257 0.00019 0.00299 0.02694 0.03005 1.14262 D6 -1.00199 0.00045 0.00107 0.03017 0.03112 -0.97087 D7 1.29927 -0.00018 0.05666 -0.00917 0.04751 1.34678 D8 -2.86585 -0.00040 0.05724 -0.00842 0.04884 -2.81701 D9 -0.82458 -0.00039 0.05405 -0.00955 0.04453 -0.78005 D10 -2.88517 0.00044 0.05149 0.00066 0.05215 -2.83303 D11 -0.76711 0.00022 0.05207 0.00142 0.05348 -0.71364 D12 1.27416 0.00023 0.04887 0.00029 0.04916 1.32333 D13 -0.81359 0.00012 0.04836 -0.00674 0.04161 -0.77198 D14 1.30447 -0.00010 0.04894 -0.00598 0.04294 1.34741 D15 -2.93743 -0.00009 0.04574 -0.00711 0.03863 -2.89881 D16 -0.94816 0.00108 0.00658 0.09515 0.10173 -0.84643 D17 2.17298 0.00085 0.00447 0.08498 0.08946 2.26245 D18 -3.05699 0.00098 0.00846 0.08606 0.09451 -2.96248 D19 0.06416 0.00074 0.00634 0.07590 0.08224 0.14640 D20 1.14507 0.00102 0.00880 0.09228 0.10108 1.24615 D21 -2.01697 0.00078 0.00669 0.08212 0.08880 -1.92816 Item Value Threshold Converged? Maximum Force 0.001267 0.002500 YES RMS Force 0.000509 0.001667 YES Maximum Displacement 0.144789 0.010000 NO RMS Displacement 0.043424 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.951739 0.000000 3 O 2.803424 4.754849 0.000000 4 C 1.418511 2.374680 2.400673 0.000000 5 C 2.397962 1.413086 3.664978 1.516416 0.000000 6 C 2.398845 3.737116 1.208018 1.540312 2.542818 7 H 0.972142 3.811688 2.404094 1.932750 3.224845 8 H 3.761415 0.968332 5.551880 3.220419 1.949907 9 H 2.088390 2.490121 2.772000 1.103820 2.137621 10 H 3.321731 2.091112 3.831054 2.143172 1.105618 11 H 2.519143 2.094788 3.963647 2.134893 1.101719 12 H 3.281839 4.012083 2.030225 2.284701 2.675522 6 7 8 9 10 6 C 0.000000 7 H 2.449184 0.000000 8 H 4.463421 4.672451 0.000000 9 H 2.141118 2.356387 3.422234 0.000000 10 H 2.631457 4.023826 2.375935 2.573242 0.000000 11 H 2.898692 3.402591 2.321998 3.032416 1.782827 12 H 1.120924 3.490761 4.555548 2.915393 2.358409 11 12 11 H 0.000000 12 H 2.908922 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.180455 1.402811 0.279658 2 8 0 -2.327011 -0.030111 -0.330355 3 8 0 2.420883 -0.223650 -0.161131 4 6 0 0.043068 0.094435 -0.250861 5 6 0 -1.195480 -0.560493 0.329299 6 6 0 1.329988 -0.691516 0.063272 7 1 0 1.036847 1.738059 -0.035397 8 1 0 -3.122892 -0.386186 0.090894 9 1 0 -0.059916 0.118634 -1.349601 10 1 0 -1.115910 -1.654134 0.187848 11 1 0 -1.214149 -0.362641 1.412947 12 1 0 1.215946 -1.700680 0.537669 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3548419 2.0716079 1.7715355 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.8275929320 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.548194458 A.U. after 13 cycles Convg = 0.8488D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004338162 RMS 0.001179967 Step number 5 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.93D-01 DXMaxT set to 8.79D-01 Eigenvalues --- 0.00051 0.00442 0.01370 0.01399 0.02309 Eigenvalues --- 0.05108 0.05401 0.05854 0.06170 0.08489 Eigenvalues --- 0.11357 0.13775 0.16012 0.16148 0.16838 Eigenvalues --- 0.18439 0.19941 0.22216 0.22531 0.28288 Eigenvalues --- 0.34391 0.34584 0.34655 0.40531 0.41226 Eigenvalues --- 0.45362 0.51182 0.51250 0.59686 1.15728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.683 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.76492 -1.76492 Cosine: 0.999 > 0.970 Length: 1.120 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.879) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.10048248 RMS(Int)= 0.03756904 Iteration 2 RMS(Cart)= 0.03826103 RMS(Int)= 0.00176377 Iteration 3 RMS(Cart)= 0.00177650 RMS(Int)= 0.00009487 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00009483 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68060 -0.00042 -0.00509 -0.01501 -0.02010 2.66050 R2 1.83708 0.00064 0.00006 0.00082 0.00089 1.83797 R3 2.67035 0.00185 -0.00411 -0.00893 -0.01304 2.65731 R4 1.82988 0.00043 -0.00037 -0.00085 -0.00122 1.82867 R5 2.28282 0.00401 -0.00504 -0.01142 -0.01646 2.26636 R6 2.86561 0.00102 0.00066 0.00327 0.00392 2.86953 R7 2.91077 -0.00315 0.01210 0.03008 0.04218 2.95295 R8 2.08592 0.00055 0.00097 0.00392 0.00488 2.09080 R9 2.08931 -0.00056 0.00085 0.00206 0.00291 2.09222 R10 2.08195 -0.00013 0.00037 0.00075 0.00113 2.08307 R11 2.11824 -0.00434 0.00868 0.02131 0.02999 2.14823 A1 1.85688 -0.00078 -0.00065 -0.00269 -0.00334 1.85353 A2 1.89341 -0.00105 0.00361 0.00813 0.01175 1.90516 A3 1.91174 -0.00029 0.00404 0.01361 0.01760 1.92934 A4 1.88961 0.00093 0.00079 0.00486 0.00560 1.89522 A5 1.94023 -0.00037 0.00178 0.00448 0.00627 1.94650 A6 1.96492 -0.00008 -0.00072 -0.00181 -0.00268 1.96224 A7 1.89030 -0.00003 -0.00063 -0.00411 -0.00494 1.88536 A8 1.86726 -0.00017 -0.00540 -0.01762 -0.02310 1.84416 A9 1.88948 0.00041 -0.00004 0.00024 0.00020 1.88968 A10 1.94892 -0.00036 0.00022 -0.00006 0.00015 1.94907 A11 1.95863 -0.00029 0.00276 0.00647 0.00924 1.96788 A12 1.89598 0.00000 0.00120 0.00337 0.00456 1.90055 A13 1.88872 0.00013 -0.00200 -0.00513 -0.00713 1.88158 A14 1.88042 0.00013 -0.00223 -0.00507 -0.00730 1.87312 A15 2.11646 -0.00087 0.00125 0.00174 0.00265 2.11911 A16 2.11669 -0.00054 0.00545 0.01447 0.01958 2.13627 A17 2.04957 0.00144 -0.00690 -0.01461 -0.02185 2.02772 D1 3.02581 -0.00015 -0.04178 -0.13868 -0.18043 2.84538 D2 0.87721 -0.00047 -0.04391 -0.14807 -0.19205 0.68516 D3 -1.16901 -0.00061 -0.03884 -0.13216 -0.17094 -1.33995 D4 -3.05417 0.00015 0.02307 0.07040 0.09347 -2.96070 D5 1.14262 0.00011 0.02148 0.06613 0.08762 1.23024 D6 -0.97087 0.00040 0.02225 0.06813 0.09038 -0.88049 D7 1.34678 -0.00060 0.03397 0.07354 0.10750 1.45428 D8 -2.81701 -0.00079 0.03492 0.07560 0.11052 -2.70650 D9 -0.78005 -0.00057 0.03184 0.06862 0.10045 -0.67960 D10 -2.83303 0.00033 0.03729 0.08792 0.12520 -2.70782 D11 -0.71364 0.00013 0.03824 0.08998 0.12822 -0.58541 D12 1.32333 0.00036 0.03516 0.08300 0.11816 1.44149 D13 -0.77198 0.00005 0.02975 0.06238 0.09214 -0.67984 D14 1.34741 -0.00015 0.03070 0.06445 0.09516 1.44257 D15 -2.89881 0.00008 0.02762 0.05746 0.08509 -2.81371 D16 -0.84643 0.00070 0.07275 0.21126 0.28401 -0.56242 D17 2.26245 0.00167 0.06397 0.26668 0.33064 2.59309 D18 -2.96248 0.00048 0.06758 0.19197 0.25962 -2.70285 D19 0.14640 0.00145 0.05881 0.24738 0.30626 0.45266 D20 1.24615 0.00067 0.07228 0.20940 0.28161 1.52776 D21 -1.92816 0.00164 0.06350 0.26481 0.32825 -1.59991 Item Value Threshold Converged? Maximum Force 0.004338 0.002500 NO RMS Force 0.001180 0.001667 YES Maximum Displacement 0.432988 0.010000 NO RMS Displacement 0.129259 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.021727 0.000000 3 O 2.732912 4.755516 0.000000 4 C 1.407877 2.371083 2.415344 0.000000 5 C 2.405895 1.406186 3.643585 1.518492 0.000000 6 C 2.413810 3.728315 1.199307 1.562633 2.560904 7 H 0.972610 3.903022 2.251270 1.921491 3.213717 8 H 3.789616 0.967689 5.543672 3.216683 1.951124 9 H 2.085514 2.450004 2.875965 1.106404 2.137655 10 H 3.310854 2.086409 3.793703 2.149509 1.107157 11 H 2.491555 2.095556 3.911274 2.131824 1.102315 12 H 3.385218 3.956960 2.047356 2.302515 2.724633 6 7 8 9 10 6 C 0.000000 7 H 2.380018 0.000000 8 H 4.473628 4.718100 0.000000 9 H 2.144637 2.416568 3.400834 0.000000 10 H 2.603468 3.976920 2.411231 2.616816 0.000000 11 H 2.967838 3.333610 2.303956 3.021584 1.779783 12 H 1.136795 3.489239 4.559128 2.796805 2.288095 11 12 11 H 0.000000 12 H 3.152653 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.241294 1.415513 0.209925 2 8 0 -2.340344 -0.063331 -0.318277 3 8 0 2.404775 -0.233289 -0.053912 4 6 0 0.023899 0.110373 -0.271183 5 6 0 -1.202632 -0.501144 0.382643 6 6 0 1.315283 -0.733656 -0.022661 7 1 0 1.158341 1.641182 -0.022603 8 1 0 -3.133491 -0.308164 0.179111 9 1 0 -0.132099 0.102190 -1.366504 10 1 0 -1.108228 -1.604052 0.360816 11 1 0 -1.209301 -0.193198 1.441049 12 1 0 1.159676 -1.842545 0.173444 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3483997 2.0750734 1.7678560 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.9260977464 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.549765800 A.U. after 15 cycles Convg = 0.3224D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015486466 RMS 0.003648714 Step number 6 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.84D-01 RLast= 8.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00400 0.01374 0.01408 0.02695 Eigenvalues --- 0.05114 0.05389 0.05795 0.06172 0.08472 Eigenvalues --- 0.11343 0.13778 0.16038 0.16149 0.16812 Eigenvalues --- 0.18486 0.20152 0.22191 0.22548 0.28265 Eigenvalues --- 0.34423 0.34584 0.34661 0.40973 0.41248 Eigenvalues --- 0.46066 0.51203 0.51256 0.66282 1.45547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.84702 -2.06694 1.21993 Cosine: 0.953 > 0.840 Length: 1.138 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.09463466 RMS(Int)= 0.05619948 Iteration 2 RMS(Cart)= 0.05705382 RMS(Int)= 0.00351310 Iteration 3 RMS(Cart)= 0.00368693 RMS(Int)= 0.00012265 Iteration 4 RMS(Cart)= 0.00001241 RMS(Int)= 0.00012219 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66050 0.00184 -0.00507 -0.01365 -0.01873 2.64178 R2 1.83797 0.00150 0.00039 0.00245 0.00284 1.84080 R3 2.65731 0.00662 -0.00245 -0.00250 -0.00495 2.65235 R4 1.82867 0.00084 -0.00025 -0.00011 -0.00035 1.82831 R5 2.26636 0.01549 -0.00325 -0.00454 -0.00779 2.25857 R6 2.86953 0.00133 0.00134 0.00618 0.00752 2.87705 R7 2.95295 -0.01266 0.00917 0.01478 0.02396 2.97690 R8 2.09080 0.00045 0.00151 0.00361 0.00512 2.09593 R9 2.09222 -0.00100 0.00062 0.00115 0.00177 2.09399 R10 2.08307 -0.00089 0.00019 -0.00095 -0.00076 2.08231 R11 2.14823 -0.01257 0.00644 0.00974 0.01618 2.16442 A1 1.85353 -0.00044 -0.00105 -0.00110 -0.00215 1.85139 A2 1.90516 -0.00222 0.00230 0.00386 0.00616 1.91132 A3 1.92934 -0.00070 0.00487 0.01542 0.02017 1.94951 A4 1.89522 0.00127 0.00207 0.00778 0.00972 1.90494 A5 1.94650 -0.00021 0.00138 0.00832 0.00979 1.95629 A6 1.96224 0.00050 -0.00064 0.00010 -0.00083 1.96141 A7 1.88536 -0.00040 -0.00190 -0.00718 -0.00934 1.87602 A8 1.84416 -0.00045 -0.00629 -0.02612 -0.03251 1.81165 A9 1.88968 0.00081 0.00014 0.00157 0.00170 1.89138 A10 1.94907 -0.00067 -0.00015 -0.00223 -0.00239 1.94668 A11 1.96788 -0.00091 0.00189 0.00243 0.00433 1.97220 A12 1.90055 0.00021 0.00110 0.00632 0.00743 1.90798 A13 1.88158 0.00007 -0.00160 -0.00605 -0.00764 1.87394 A14 1.87312 0.00052 -0.00145 -0.00199 -0.00342 1.86970 A15 2.11911 -0.00134 0.00007 0.00221 0.00189 2.12100 A16 2.13627 -0.00155 0.00443 0.01304 0.01708 2.15335 A17 2.02772 0.00288 -0.00409 -0.01449 -0.01897 2.00875 D1 2.84538 0.00013 -0.04958 -0.17358 -0.22311 2.62226 D2 0.68516 -0.00090 -0.05335 -0.18906 -0.24255 0.44261 D3 -1.33995 -0.00100 -0.04774 -0.16673 -0.21439 -1.55434 D4 -2.96070 0.00016 0.02420 0.07172 0.09592 -2.86478 D5 1.23024 -0.00022 0.02283 0.06424 0.08708 1.31731 D6 -0.88049 0.00023 0.02346 0.06672 0.09018 -0.79031 D7 1.45428 -0.00124 0.02012 0.05660 0.07667 1.53095 D8 -2.70650 -0.00143 0.02069 0.05862 0.07928 -2.62722 D9 -0.67960 -0.00067 0.01870 0.05633 0.07499 -0.60461 D10 -2.70782 0.00024 0.02580 0.07767 0.10346 -2.60436 D11 -0.58541 0.00004 0.02637 0.07969 0.10607 -0.47934 D12 1.44149 0.00081 0.02438 0.07740 0.10178 1.54327 D13 -0.67984 -0.00028 0.01659 0.04139 0.05801 -0.62183 D14 1.44257 -0.00048 0.01716 0.04341 0.06061 1.50319 D15 -2.81371 0.00029 0.01517 0.04113 0.05633 -2.75739 D16 -0.56242 0.00110 0.07079 0.30852 0.37933 -0.18309 D17 2.59309 0.00160 0.10391 0.24808 0.35200 2.94509 D18 -2.70285 0.00076 0.06359 0.28339 0.34706 -2.35579 D19 0.45266 0.00127 0.09671 0.22295 0.31974 0.77240 D20 1.52776 0.00126 0.07005 0.30799 0.37793 1.90569 D21 -1.59991 0.00176 0.10316 0.24755 0.35061 -1.24931 Item Value Threshold Converged? Maximum Force 0.015486 0.002500 NO RMS Force 0.003649 0.001667 NO Maximum Displacement 0.465394 0.010000 NO RMS Displacement 0.141252 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.079318 0.000000 3 O 2.684175 4.736425 0.000000 4 C 1.397968 2.373748 2.424653 0.000000 5 C 2.417865 1.403565 3.574252 1.522472 0.000000 6 C 2.424953 3.715810 1.195185 1.575310 2.574083 7 H 0.974111 3.973161 2.136824 1.912439 3.186200 8 H 3.806074 0.967501 5.494167 3.212922 1.952718 9 H 2.085784 2.425658 2.999098 1.109116 2.136101 10 H 3.306681 2.083198 3.694638 2.159173 1.108091 11 H 2.480772 2.095892 3.789874 2.129262 1.101913 12 H 3.443107 3.919857 2.060719 2.307336 2.817708 6 7 8 9 10 6 C 0.000000 7 H 2.311878 0.000000 8 H 4.479235 4.736146 0.000000 9 H 2.131962 2.499388 3.383788 0.000000 10 H 2.589728 3.911261 2.444230 2.646117 0.000000 11 H 3.025231 3.248560 2.283064 3.010124 1.777972 12 H 1.145360 3.445914 4.603888 2.634087 2.365503 11 12 11 H 0.000000 12 H 3.408063 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.286216 1.435183 0.112755 2 8 0 -2.351854 -0.105670 -0.272672 3 8 0 2.367053 -0.260351 0.103769 4 6 0 0.009816 0.130903 -0.307688 5 6 0 -1.187104 -0.455883 0.427829 6 6 0 1.305366 -0.750191 -0.143907 7 1 0 1.246489 1.556280 0.002739 8 1 0 -3.123818 -0.245652 0.293486 9 1 0 -0.208920 0.080382 -1.393847 10 1 0 -1.070471 -1.555506 0.499175 11 1 0 -1.167691 -0.060133 1.456040 12 1 0 1.144622 -1.877644 -0.265806 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1925099 2.0917056 1.7787969 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.0923796577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.550599355 A.U. after 15 cycles Convg = 0.3471D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021647895 RMS 0.005140609 Step number 7 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.98D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00380 0.01403 0.01530 0.02815 Eigenvalues --- 0.05166 0.05382 0.05749 0.06161 0.08578 Eigenvalues --- 0.11351 0.13789 0.16042 0.16193 0.16746 Eigenvalues --- 0.18543 0.20495 0.22233 0.22652 0.28216 Eigenvalues --- 0.34436 0.34573 0.34661 0.40748 0.41327 Eigenvalues --- 0.45787 0.51212 0.51280 0.57428 1.15497 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67611 0.32389 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03725569 RMS(Int)= 0.00081810 Iteration 2 RMS(Cart)= 0.00091285 RMS(Int)= 0.00003091 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64178 0.00408 0.00606 -0.00029 0.00578 2.64755 R2 1.84080 0.00112 -0.00092 0.00189 0.00097 1.84178 R3 2.65235 0.00871 0.00160 0.00870 0.01031 2.66266 R4 1.82831 0.00079 0.00011 0.00105 0.00117 1.82948 R5 2.25857 0.02165 0.00252 0.00982 0.01234 2.27092 R6 2.87705 0.00146 -0.00244 0.00800 0.00557 2.88262 R7 2.97690 -0.01902 -0.00776 -0.02221 -0.02997 2.94693 R8 2.09593 -0.00005 -0.00166 0.00068 -0.00098 2.09495 R9 2.09399 -0.00127 -0.00057 -0.00245 -0.00302 2.09097 R10 2.08231 -0.00128 0.00025 -0.00181 -0.00156 2.08075 R11 2.16442 -0.01727 -0.00524 -0.01739 -0.02263 2.14179 A1 1.85139 0.00101 0.00070 0.00188 0.00257 1.85396 A2 1.91132 -0.00302 -0.00200 -0.01051 -0.01250 1.89881 A3 1.94951 -0.00097 -0.00653 -0.00166 -0.00817 1.94134 A4 1.90494 0.00169 -0.00315 0.00704 0.00385 1.90879 A5 1.95629 0.00001 -0.00317 0.00685 0.00361 1.95990 A6 1.96141 -0.00113 0.00027 -0.00733 -0.00698 1.95443 A7 1.87602 -0.00066 0.00302 -0.00433 -0.00119 1.87483 A8 1.81165 0.00116 0.01053 -0.00058 0.00997 1.82161 A9 1.89138 0.00050 -0.00055 0.00126 0.00071 1.89209 A10 1.94668 -0.00068 0.00077 -0.00598 -0.00521 1.94147 A11 1.97220 -0.00091 -0.00140 -0.00197 -0.00337 1.96883 A12 1.90798 0.00053 -0.00241 0.00288 0.00047 1.90845 A13 1.87394 -0.00001 0.00248 0.00078 0.00325 1.87719 A14 1.86970 0.00064 0.00111 0.00343 0.00452 1.87421 A15 2.12100 0.00025 -0.00061 0.00395 0.00332 2.12432 A16 2.15335 -0.00290 -0.00553 -0.00381 -0.00936 2.14399 A17 2.00875 0.00269 0.00614 -0.00002 0.00611 2.01486 D1 2.62226 -0.00083 0.07226 -0.11295 -0.04071 2.58156 D2 0.44261 0.00007 0.07856 -0.10748 -0.02887 0.41375 D3 -1.55434 -0.00237 0.06944 -0.11489 -0.04549 -1.59982 D4 -2.86478 0.00015 -0.03107 0.01732 -0.01375 -2.87852 D5 1.31731 -0.00042 -0.02820 0.01662 -0.01159 1.30573 D6 -0.79031 -0.00010 -0.02921 0.01793 -0.01128 -0.80159 D7 1.53095 -0.00121 -0.02483 -0.03507 -0.05991 1.47104 D8 -2.62722 -0.00140 -0.02568 -0.03985 -0.06554 -2.69276 D9 -0.60461 -0.00039 -0.02429 -0.03390 -0.05819 -0.66279 D10 -2.60436 -0.00056 -0.03351 -0.03254 -0.06603 -2.67039 D11 -0.47934 -0.00075 -0.03436 -0.03732 -0.07167 -0.55101 D12 1.54327 0.00026 -0.03297 -0.03136 -0.06431 1.47896 D13 -0.62183 -0.00014 -0.01879 -0.03962 -0.05842 -0.68025 D14 1.50319 -0.00034 -0.01963 -0.04440 -0.06405 1.43913 D15 -2.75739 0.00068 -0.01824 -0.03845 -0.05670 -2.81409 D16 -0.18309 -0.00251 -0.12286 0.06434 -0.05855 -0.24164 D17 2.94509 0.00095 -0.11401 0.07446 -0.03958 2.90552 D18 -2.35579 -0.00171 -0.11241 0.06646 -0.04598 -2.40177 D19 0.77240 0.00175 -0.10356 0.07658 -0.02701 0.74539 D20 1.90569 -0.00106 -0.12241 0.07537 -0.04698 1.85871 D21 -1.24931 0.00240 -0.11356 0.08549 -0.02801 -1.27731 Item Value Threshold Converged? Maximum Force 0.021648 0.002500 NO RMS Force 0.005141 0.001667 NO Maximum Displacement 0.097814 0.010000 NO RMS Displacement 0.037142 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.047000 0.000000 3 O 2.687233 4.744608 0.000000 4 C 1.401024 2.381124 2.417912 0.000000 5 C 2.416113 1.409019 3.579298 1.525418 0.000000 6 C 2.417377 3.721164 1.201717 1.559449 2.557250 7 H 0.974626 3.953427 2.128188 1.917233 3.179002 8 H 3.780334 0.968120 5.494525 3.216859 1.949751 9 H 2.090520 2.451098 2.984050 1.108597 2.137383 10 H 3.317965 2.083070 3.729599 2.160903 1.106492 11 H 2.497761 2.097720 3.777447 2.133666 1.101087 12 H 3.424883 3.940046 2.050849 2.288030 2.787669 6 7 8 9 10 6 C 0.000000 7 H 2.305868 0.000000 8 H 4.469457 4.713451 0.000000 9 H 2.125802 2.523479 3.405745 0.000000 10 H 2.595658 3.921531 2.431079 2.619991 0.000000 11 H 2.978996 3.236744 2.277881 3.019488 1.778978 12 H 1.133386 3.429390 4.599012 2.637095 2.351270 11 12 11 H 0.000000 12 H 3.327764 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.267596 1.426804 0.121298 2 8 0 -2.354030 -0.077960 -0.262076 3 8 0 2.374612 -0.240767 0.091116 4 6 0 0.018347 0.118973 -0.314961 5 6 0 -1.182398 -0.484658 0.406662 6 6 0 1.304904 -0.742363 -0.128542 7 1 0 1.232013 1.554452 0.062129 8 1 0 -3.115519 -0.249386 0.310640 9 1 0 -0.189674 0.070972 -1.402808 10 1 0 -1.088308 -1.587105 0.415872 11 1 0 -1.147529 -0.142750 1.452739 12 1 0 1.158465 -1.862502 -0.220240 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2999352 2.0918380 1.7792476 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.1920485437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.552218312 A.U. after 13 cycles Convg = 0.3088D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014256748 RMS 0.003410084 Step number 8 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00258 0.00299 0.01383 0.01504 0.02826 Eigenvalues --- 0.05264 0.05384 0.05946 0.06060 0.08393 Eigenvalues --- 0.11382 0.13796 0.15740 0.16140 0.16497 Eigenvalues --- 0.18414 0.20171 0.22210 0.23117 0.27555 Eigenvalues --- 0.28620 0.34455 0.34625 0.34669 0.41363 Eigenvalues --- 0.43033 0.47251 0.51228 0.51317 0.99593 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 2.55979 -1.55979 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.09485397 RMS(Int)= 0.02352712 Iteration 2 RMS(Cart)= 0.02086682 RMS(Int)= 0.00108540 Iteration 3 RMS(Cart)= 0.00101330 RMS(Int)= 0.00013831 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00013830 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013830 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64755 0.00183 0.00901 -0.01023 -0.00122 2.64633 R2 1.84178 0.00100 0.00152 0.00341 0.00493 1.84670 R3 2.66266 0.00533 0.01608 0.00543 0.02151 2.68417 R4 1.82948 0.00037 0.00182 -0.00001 0.00181 1.83129 R5 2.27092 0.01247 0.01925 0.00494 0.02420 2.29511 R6 2.88262 -0.00011 0.00868 0.00358 0.01227 2.89489 R7 2.94693 -0.01426 -0.04675 -0.03402 -0.08077 2.86616 R8 2.09495 0.00017 -0.00153 0.00281 0.00128 2.09622 R9 2.09097 -0.00058 -0.00471 -0.00072 -0.00543 2.08554 R10 2.08075 -0.00086 -0.00244 -0.00234 -0.00477 2.07598 R11 2.14179 -0.01190 -0.03529 -0.01872 -0.05402 2.08777 A1 1.85396 -0.00065 0.00402 -0.01345 -0.00944 1.84453 A2 1.89881 -0.00135 -0.01950 -0.00132 -0.02082 1.87799 A3 1.94134 0.00004 -0.01274 0.01524 0.00256 1.94390 A4 1.90879 0.00092 0.00601 0.01298 0.01886 1.92765 A5 1.95990 -0.00073 0.00563 -0.01123 -0.00586 1.95404 A6 1.95443 -0.00039 -0.01089 -0.00537 -0.01626 1.93817 A7 1.87483 -0.00066 -0.00185 -0.01226 -0.01405 1.86078 A8 1.82161 0.00081 0.01554 -0.00130 0.01406 1.83568 A9 1.89209 -0.00034 0.00111 -0.00885 -0.00776 1.88433 A10 1.94147 -0.00004 -0.00812 -0.00048 -0.00858 1.93289 A11 1.96883 -0.00060 -0.00526 -0.00486 -0.01014 1.95869 A12 1.90845 0.00035 0.00073 0.00591 0.00657 1.91501 A13 1.87719 0.00010 0.00507 -0.00216 0.00283 1.88002 A14 1.87421 0.00057 0.00705 0.01084 0.01779 1.89201 A15 2.12432 -0.00114 0.00517 -0.00237 0.00233 2.12665 A16 2.14399 -0.00191 -0.01460 -0.00252 -0.01758 2.12641 A17 2.01486 0.00305 0.00953 0.00478 0.01384 2.02870 D1 2.58156 -0.00015 -0.06349 -0.21793 -0.28142 2.30014 D2 0.41375 -0.00033 -0.04502 -0.23078 -0.27585 0.13789 D3 -1.59982 -0.00147 -0.07095 -0.23069 -0.30160 -1.90142 D4 -2.87852 0.00016 -0.02144 0.05035 0.02890 -2.84962 D5 1.30573 -0.00003 -0.01807 0.04905 0.03094 1.33667 D6 -0.80159 -0.00031 -0.01760 0.03879 0.02123 -0.78036 D7 1.47104 -0.00138 -0.09344 -0.07254 -0.16600 1.30504 D8 -2.69276 -0.00142 -0.10223 -0.07499 -0.17728 -2.87004 D9 -0.66279 -0.00051 -0.09076 -0.06024 -0.15099 -0.81378 D10 -2.67039 -0.00043 -0.10299 -0.04846 -0.15147 -2.82187 D11 -0.55101 -0.00048 -0.11178 -0.05091 -0.16276 -0.71377 D12 1.47896 0.00043 -0.10031 -0.03616 -0.13646 1.34249 D13 -0.68025 -0.00006 -0.09112 -0.05996 -0.15103 -0.83128 D14 1.43913 -0.00010 -0.09991 -0.06241 -0.16231 1.27682 D15 -2.81409 0.00081 -0.08844 -0.04765 -0.13602 -2.95010 D16 -0.24164 -0.00047 -0.09132 0.21070 0.11923 -0.12241 D17 2.90552 0.00158 -0.06173 0.23180 0.16990 3.07542 D18 -2.40177 -0.00091 -0.07172 0.18553 0.11381 -2.28796 D19 0.74539 0.00113 -0.04213 0.20663 0.16448 0.90987 D20 1.85871 -0.00041 -0.07328 0.20333 0.13024 1.98895 D21 -1.27731 0.00164 -0.04369 0.22443 0.18091 -1.09640 Item Value Threshold Converged? Maximum Force 0.014257 0.002500 NO RMS Force 0.003410 0.001667 NO Maximum Displacement 0.262889 0.010000 NO RMS Displacement 0.101005 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.958581 0.000000 3 O 2.665387 4.708902 0.000000 4 C 1.400379 2.388826 2.391542 0.000000 5 C 2.423164 1.420402 3.518425 1.531909 0.000000 6 C 2.396951 3.712744 1.214522 1.516706 2.513196 7 H 0.977232 3.865809 2.055030 1.912046 3.106502 8 H 3.695679 0.969077 5.417582 3.214520 1.946564 9 H 2.086451 2.500165 3.016637 1.109272 2.132842 10 H 3.349798 2.084727 3.750272 2.169279 1.103620 11 H 2.563171 2.098759 3.623281 2.139596 1.098562 12 H 3.394153 4.000780 2.027600 2.236627 2.795765 6 7 8 9 10 6 C 0.000000 7 H 2.251968 0.000000 8 H 4.436087 4.584530 0.000000 9 H 2.100426 2.625975 3.446410 0.000000 10 H 2.618735 3.892347 2.429905 2.550361 0.000000 11 H 2.870719 3.116233 2.254940 3.029230 1.786158 12 H 1.104801 3.351675 4.656370 2.535407 2.437727 11 12 11 H 0.000000 12 H 3.279372 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.228109 1.414520 -0.071616 2 8 0 2.344635 -0.023688 0.184794 3 8 0 -2.347109 -0.198895 -0.176586 4 6 0 -0.034876 0.095868 0.358359 5 6 0 1.147941 -0.558748 -0.362174 6 6 0 -1.303328 -0.714059 0.170097 7 1 0 -1.183048 1.492399 -0.263994 8 1 0 3.064380 -0.224865 -0.432139 9 1 0 0.185780 0.041737 1.444115 10 1 0 1.109523 -1.652884 -0.223008 11 1 0 1.047824 -0.341775 -1.434432 12 1 0 -1.238224 -1.788480 0.419026 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4064775 2.1317305 1.8128256 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.3308009625 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.554278668 A.U. after 15 cycles Convg = 0.3881D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002603829 RMS 0.000855063 Step number 9 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00259 0.00281 0.01380 0.01524 0.02949 Eigenvalues --- 0.05346 0.05436 0.05781 0.06003 0.08283 Eigenvalues --- 0.11370 0.13763 0.15425 0.16190 0.16464 Eigenvalues --- 0.18413 0.20266 0.22227 0.22888 0.28515 Eigenvalues --- 0.29917 0.34493 0.34614 0.34667 0.41433 Eigenvalues --- 0.43292 0.47789 0.51237 0.51316 1.00270 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.009 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07496 -0.44421 0.37756 -0.00831 Cosine: 0.945 > 0.710 Length: 1.193 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01816932 RMS(Int)= 0.00026928 Iteration 2 RMS(Cart)= 0.00026399 RMS(Int)= 0.00008558 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64633 0.00093 -0.00238 0.00564 0.00326 2.64959 R2 1.84670 -0.00002 0.00003 0.00002 0.00005 1.84675 R3 2.68417 -0.00133 -0.00223 0.00059 -0.00165 2.68252 R4 1.83129 -0.00032 -0.00030 -0.00019 -0.00049 1.83080 R5 2.29511 -0.00159 -0.00281 0.00349 0.00068 2.29579 R6 2.89489 -0.00070 -0.00107 0.00056 -0.00052 2.89437 R7 2.86616 0.00095 0.00521 -0.00684 -0.00163 2.86453 R8 2.09622 -0.00048 0.00050 -0.00211 -0.00161 2.09461 R9 2.08554 0.00041 0.00072 0.00011 0.00083 2.08637 R10 2.07598 0.00044 0.00021 0.00074 0.00096 2.07694 R11 2.08777 0.00260 0.00444 -0.00229 0.00215 2.08992 A1 1.84453 -0.00040 -0.00168 0.00246 0.00078 1.84531 A2 1.87799 0.00137 0.00311 0.00371 0.00682 1.88481 A3 1.94390 0.00071 0.00338 0.00129 0.00460 1.94850 A4 1.92765 0.00013 0.00007 0.00511 0.00521 1.93286 A5 1.95404 -0.00123 -0.00169 -0.01616 -0.01777 1.93627 A6 1.93817 0.00008 0.00135 0.00203 0.00331 1.94148 A7 1.86078 -0.00035 -0.00069 -0.00519 -0.00595 1.85483 A8 1.83568 0.00061 -0.00290 0.01301 0.01017 1.84584 A9 1.88433 -0.00089 -0.00083 -0.00265 -0.00349 1.88084 A10 1.93289 0.00065 0.00126 0.00220 0.00346 1.93635 A11 1.95869 -0.00008 0.00052 -0.00440 -0.00388 1.95481 A12 1.91501 -0.00013 0.00038 -0.00068 -0.00028 1.91473 A13 1.88002 0.00054 -0.00105 0.00455 0.00350 1.88352 A14 1.89201 -0.00009 -0.00036 0.00107 0.00073 1.89273 A15 2.12665 -0.00123 -0.00103 -0.00224 -0.00359 2.12306 A16 2.12641 -0.00080 0.00228 -0.00951 -0.00755 2.11886 A17 2.02870 0.00211 -0.00138 0.01426 0.01256 2.04126 D1 2.30014 0.00069 -0.00792 0.01300 0.00511 2.30525 D2 0.13789 -0.00002 -0.01204 0.00578 -0.00632 0.13157 D3 -1.90142 -0.00010 -0.00759 -0.00363 -0.01118 -1.91261 D4 -2.84962 -0.00016 0.00804 -0.01153 -0.00351 -2.85313 D5 1.33667 0.00018 0.00732 -0.01035 -0.00303 1.33364 D6 -0.78036 -0.00011 0.00651 -0.01023 -0.00372 -0.78408 D7 1.30504 -0.00089 0.01031 -0.04336 -0.03303 1.27201 D8 -2.87004 -0.00072 0.01157 -0.04271 -0.03112 -2.90117 D9 -0.81378 -0.00060 0.01079 -0.03919 -0.02840 -0.84218 D10 -2.82187 -0.00015 0.01389 -0.03435 -0.02047 -2.84233 D11 -0.71377 0.00002 0.01514 -0.03370 -0.01856 -0.73232 D12 1.34249 0.00014 0.01436 -0.03018 -0.01583 1.32666 D13 -0.83128 0.00043 0.01073 -0.02085 -0.01012 -0.84139 D14 1.27682 0.00059 0.01199 -0.02019 -0.00820 1.26862 D15 -2.95010 0.00072 0.01121 -0.01668 -0.00548 -2.95558 D16 -0.12241 0.00181 0.03371 0.02124 0.05500 -0.06742 D17 3.07542 0.00026 0.03028 -0.02834 0.00198 3.07740 D18 -2.28796 0.00074 0.02839 0.01448 0.04288 -2.24508 D19 0.90987 -0.00081 0.02496 -0.03510 -0.01013 0.89974 D20 1.98895 0.00077 0.03025 0.01244 0.04264 2.03159 D21 -1.09640 -0.00078 0.02682 -0.03714 -0.01038 -1.10678 Item Value Threshold Converged? Maximum Force 0.002604 0.002500 NO RMS Force 0.000855 0.001667 YES Maximum Displacement 0.041656 0.010000 NO RMS Displacement 0.018160 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.940782 0.000000 3 O 2.665404 4.695561 0.000000 4 C 1.402104 2.384886 2.388710 0.000000 5 C 2.428118 1.419529 3.504982 1.531635 0.000000 6 C 2.401938 3.713950 1.214881 1.515842 2.515110 7 H 0.977260 3.850409 2.059289 1.914108 3.112549 8 H 3.686814 0.968818 5.403658 3.214425 1.950192 9 H 2.074937 2.493927 3.035146 1.108419 2.127436 10 H 3.357297 2.086739 3.749035 2.169163 1.104061 11 H 2.583448 2.095714 3.595425 2.142344 1.099068 12 H 3.404414 4.021250 2.024636 2.245160 2.806220 6 7 8 9 10 6 C 0.000000 7 H 2.260049 0.000000 8 H 4.441008 4.577232 0.000000 9 H 2.106899 2.620301 3.440613 0.000000 10 H 2.628665 3.905748 2.435657 2.541331 0.000000 11 H 2.868199 3.133709 2.257650 3.027669 1.787394 12 H 1.105940 3.361720 4.677532 2.557844 2.455638 11 12 11 H 0.000000 12 H 3.275737 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.218531 1.415727 -0.067509 2 8 0 2.338980 -0.016672 0.168224 3 8 0 -2.338777 -0.194070 -0.199761 4 6 0 -0.035332 0.094087 0.363305 5 6 0 1.142100 -0.575122 -0.352041 6 6 0 -1.309951 -0.708181 0.191574 7 1 0 -1.173349 1.502753 -0.256684 8 1 0 3.059254 -0.229628 -0.443709 9 1 0 0.198710 0.059247 1.446174 10 1 0 1.109326 -1.665656 -0.182890 11 1 0 1.034296 -0.386940 -1.429499 12 1 0 -1.262519 -1.784363 0.441945 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3619574 2.1407214 1.8183835 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.3834462486 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.554412737 A.U. after 11 cycles Convg = 0.9998D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001690280 RMS 0.000492953 Step number 10 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.05D-01 RLast= 1.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00253 0.00277 0.01379 0.01499 0.03970 Eigenvalues --- 0.04990 0.05427 0.05935 0.06391 0.08445 Eigenvalues --- 0.11381 0.13550 0.15394 0.15890 0.16523 Eigenvalues --- 0.18210 0.20408 0.22157 0.22444 0.26869 Eigenvalues --- 0.28617 0.34427 0.34608 0.34678 0.41027 Eigenvalues --- 0.42927 0.46763 0.51206 0.51324 0.99431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.09965 0.25279 -0.61005 0.22306 0.47128 DIIS coeff's: -0.60032 0.12083 0.15521 -0.08559 -0.02687 Cosine: 0.636 > 0.500 Length: 2.964 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06530813 RMS(Int)= 0.00458273 Iteration 2 RMS(Cart)= 0.00469154 RMS(Int)= 0.00010128 Iteration 3 RMS(Cart)= 0.00002439 RMS(Int)= 0.00009965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64959 -0.00025 -0.00860 0.00162 -0.00698 2.64261 R2 1.84675 -0.00017 0.00132 0.00015 0.00147 1.84823 R3 2.68252 -0.00127 0.00001 -0.00263 -0.00262 2.67990 R4 1.83080 -0.00019 -0.00075 0.00024 -0.00051 1.83029 R5 2.29579 -0.00146 -0.00043 -0.00023 -0.00066 2.29514 R6 2.89437 -0.00070 0.00287 -0.00031 0.00256 2.89693 R7 2.86453 0.00053 -0.00275 0.00032 -0.00243 2.86210 R8 2.09461 -0.00001 0.00277 -0.00152 0.00125 2.09586 R9 2.08637 0.00005 0.00045 -0.00018 0.00027 2.08664 R10 2.07694 0.00026 -0.00020 0.00028 0.00008 2.07702 R11 2.08992 0.00169 0.00312 -0.00015 0.00296 2.09289 A1 1.84531 -0.00069 -0.00507 -0.00040 -0.00547 1.83984 A2 1.88481 0.00011 0.00177 0.00051 0.00228 1.88709 A3 1.94850 -0.00004 0.00960 -0.00259 0.00698 1.95548 A4 1.93286 -0.00034 0.00719 -0.00270 0.00453 1.93739 A5 1.93627 0.00008 -0.00114 0.00007 -0.00088 1.93540 A6 1.94148 0.00010 -0.00558 0.00211 -0.00381 1.93767 A7 1.85483 -0.00012 -0.00613 -0.00109 -0.00749 1.84734 A8 1.84584 0.00034 -0.00479 0.00468 -0.00033 1.84552 A9 1.88084 -0.00065 -0.00464 -0.00033 -0.00497 1.87587 A10 1.93635 0.00040 0.00014 0.00031 0.00042 1.93677 A11 1.95481 0.00027 0.00206 0.00009 0.00209 1.95689 A12 1.91473 -0.00023 0.00212 -0.00104 0.00110 1.91583 A13 1.88352 0.00030 -0.00194 0.00274 0.00080 1.88432 A14 1.89273 -0.00011 0.00234 -0.00171 0.00057 1.89330 A15 2.12306 -0.00041 0.00021 -0.00062 -0.00050 2.12256 A16 2.11886 0.00020 0.00351 -0.00090 0.00253 2.12138 A17 2.04126 0.00021 -0.00389 0.00153 -0.00245 2.03882 D1 2.30525 -0.00024 -0.15202 -0.01033 -0.16221 2.14304 D2 0.13157 -0.00010 -0.15640 -0.00917 -0.16580 -0.03422 D3 -1.91261 -0.00037 -0.15443 -0.01333 -0.16768 -2.08028 D4 -2.85313 -0.00020 0.04427 -0.00578 0.03850 -2.81462 D5 1.33364 0.00025 0.04445 -0.00448 0.04003 1.37367 D6 -0.78408 -0.00009 0.04019 -0.00257 0.03755 -0.74653 D7 1.27201 0.00020 0.00477 -0.00071 0.00407 1.27608 D8 -2.90117 0.00016 0.00334 -0.00114 0.00220 -2.89897 D9 -0.84218 0.00007 0.00616 -0.00219 0.00395 -0.83822 D10 -2.84233 -0.00019 0.01700 -0.00459 0.01233 -2.83000 D11 -0.73232 -0.00024 0.01558 -0.00502 0.01047 -0.72186 D12 1.32666 -0.00032 0.01839 -0.00606 0.01222 1.33889 D13 -0.84139 0.00020 0.00441 0.00140 0.00591 -0.83548 D14 1.26862 0.00016 0.00298 0.00097 0.00405 1.27266 D15 -2.95558 0.00007 0.00580 -0.00008 0.00580 -2.94978 D16 -0.06742 -0.00060 0.15639 0.00241 0.15882 0.09141 D17 3.07740 0.00050 0.18580 0.00066 0.18648 -3.01931 D18 -2.24508 -0.00038 0.14290 0.00622 0.14920 -2.09588 D19 0.89974 0.00072 0.17231 0.00446 0.17685 1.07659 D20 2.03159 -0.00048 0.15633 0.00384 0.16006 2.19165 D21 -1.10678 0.00062 0.18574 0.00209 0.18771 -0.91907 Item Value Threshold Converged? Maximum Force 0.001690 0.002500 YES RMS Force 0.000493 0.001667 YES Maximum Displacement 0.197271 0.010000 NO RMS Displacement 0.065445 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.942816 0.000000 3 O 2.668391 4.660276 0.000000 4 C 1.398411 2.380586 2.386932 0.000000 5 C 2.431987 1.418143 3.449229 1.532991 0.000000 6 C 2.401619 3.705410 1.214534 1.514557 2.511891 7 H 0.978039 3.820124 2.053849 1.907671 3.057506 8 H 3.673488 0.968547 5.346193 3.207253 1.950299 9 H 2.071638 2.479391 3.083269 1.109083 2.123335 10 H 3.359438 2.085940 3.685939 2.171263 1.104205 11 H 2.589397 2.095974 3.506960 2.144158 1.099110 12 H 3.401479 4.045968 2.027104 2.243626 2.873544 6 7 8 9 10 6 C 0.000000 7 H 2.251448 0.000000 8 H 4.435767 4.511556 0.000000 9 H 2.106019 2.670945 3.428758 0.000000 10 H 2.621903 3.853544 2.451527 2.539239 0.000000 11 H 2.871551 3.037177 2.249232 3.025116 1.787911 12 H 1.107507 3.351428 4.739330 2.489165 2.538552 11 12 11 H 0.000000 12 H 3.388821 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.214634 1.427579 -0.030240 2 8 0 2.331436 -0.037791 0.144075 3 8 0 -2.307326 -0.210784 -0.268389 4 6 0 -0.032825 0.104187 0.383442 5 6 0 1.121089 -0.577740 -0.360546 6 6 0 -1.314848 -0.689753 0.242167 7 1 0 -1.141463 1.478643 -0.338364 8 1 0 3.033987 -0.222757 -0.496466 9 1 0 0.231993 0.059046 1.459499 10 1 0 1.077155 -1.669027 -0.197969 11 1 0 0.995751 -0.380204 -1.434470 12 1 0 -1.313725 -1.717912 0.653822 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1785802 2.1621419 1.8411889 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.6951640300 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.554169741 A.U. after 13 cycles Convg = 0.8560D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002357224 RMS 0.000627599 Step number 11 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.67D+00 RLast= 5.12D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00223 0.00316 0.01380 0.01684 0.04018 Eigenvalues --- 0.04938 0.05489 0.05925 0.06631 0.08395 Eigenvalues --- 0.11349 0.13579 0.15282 0.15893 0.16488 Eigenvalues --- 0.18153 0.20509 0.21995 0.22317 0.26978 Eigenvalues --- 0.28609 0.34481 0.34649 0.34727 0.41105 Eigenvalues --- 0.43185 0.46803 0.51208 0.51369 0.99037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.456 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.27954 0.82137 0.06395 -0.30063 0.03511 DIIS coeff's: 0.39702 -0.29636 Cosine: 0.528 > 0.500 Length: 0.539 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01313379 RMS(Int)= 0.00018055 Iteration 2 RMS(Cart)= 0.00017211 RMS(Int)= 0.00006401 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006401 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64261 0.00236 0.00030 0.00227 0.00257 2.64518 R2 1.84823 -0.00070 -0.00040 -0.00026 -0.00065 1.84757 R3 2.67990 -0.00029 0.00050 -0.00127 -0.00076 2.67914 R4 1.83029 -0.00001 0.00013 -0.00014 -0.00001 1.83028 R5 2.29514 -0.00054 -0.00124 0.00047 -0.00077 2.29436 R6 2.89693 0.00067 -0.00023 -0.00046 -0.00069 2.89624 R7 2.86210 0.00103 0.00243 0.00041 0.00284 2.86493 R8 2.09586 -0.00133 0.00021 -0.00137 -0.00116 2.09470 R9 2.08664 0.00011 0.00009 0.00009 0.00018 2.08682 R10 2.07702 0.00008 -0.00013 0.00051 0.00039 2.07740 R11 2.09289 0.00066 -0.00049 0.00200 0.00151 2.09439 A1 1.83984 0.00080 0.00134 -0.00099 0.00035 1.84019 A2 1.88709 0.00005 0.00017 0.00032 0.00049 1.88757 A3 1.95548 0.00023 0.00015 -0.00189 -0.00177 1.95370 A4 1.93739 -0.00041 0.00053 -0.00330 -0.00279 1.93461 A5 1.93540 -0.00017 -0.00174 -0.00033 -0.00194 1.93346 A6 1.93767 -0.00067 0.00063 0.00048 0.00087 1.93854 A7 1.84734 0.00006 0.00212 0.00009 0.00205 1.84939 A8 1.84552 0.00102 -0.00135 0.00555 0.00410 1.84962 A9 1.87587 0.00004 0.00174 -0.00123 0.00051 1.87638 A10 1.93677 0.00000 -0.00038 0.00123 0.00086 1.93763 A11 1.95689 0.00012 -0.00080 0.00105 0.00023 1.95713 A12 1.91583 0.00018 0.00081 -0.00163 -0.00081 1.91501 A13 1.88432 -0.00014 -0.00154 0.00190 0.00036 1.88468 A14 1.89330 -0.00019 0.00016 -0.00135 -0.00116 1.89214 A15 2.12256 0.00001 0.00053 -0.00217 -0.00173 2.12083 A16 2.12138 -0.00025 -0.00013 -0.00064 -0.00085 2.12054 A17 2.03882 0.00026 -0.00008 0.00288 0.00272 2.04153 D1 2.14304 -0.00060 0.04549 -0.01831 0.02729 2.17033 D2 -0.03422 0.00042 0.04475 -0.01502 0.02958 -0.00465 D3 -2.08028 -0.00048 0.04705 -0.01964 0.02745 -2.05283 D4 -2.81462 0.00004 -0.00341 -0.00500 -0.00841 -2.82303 D5 1.37367 -0.00021 -0.00527 -0.00296 -0.00824 1.36543 D6 -0.74653 -0.00004 -0.00469 -0.00284 -0.00752 -0.75405 D7 1.27608 0.00023 -0.00136 -0.00142 -0.00279 1.27329 D8 -2.89897 0.00036 -0.00028 -0.00162 -0.00191 -2.90088 D9 -0.83822 0.00014 -0.00049 -0.00305 -0.00356 -0.84178 D10 -2.83000 -0.00065 -0.00027 -0.00681 -0.00711 -2.83711 D11 -0.72186 -0.00051 0.00081 -0.00701 -0.00623 -0.72809 D12 1.33889 -0.00073 0.00060 -0.00843 -0.00788 1.33101 D13 -0.83548 0.00026 -0.00078 0.00000 -0.00072 -0.83620 D14 1.27266 0.00039 0.00030 -0.00020 0.00015 1.27282 D15 -2.94978 0.00017 0.00009 -0.00162 -0.00149 -2.95127 D16 0.09141 -0.00066 -0.03528 0.00364 -0.03163 0.05978 D17 -3.01931 -0.00127 -0.03821 0.00085 -0.03734 -3.05665 D18 -2.09588 -0.00016 -0.03615 0.00820 -0.02790 -2.12378 D19 1.07659 -0.00077 -0.03908 0.00541 -0.03361 1.04298 D20 2.19165 -0.00047 -0.03775 0.00481 -0.03300 2.15864 D21 -0.91907 -0.00108 -0.04067 0.00202 -0.03872 -0.95779 Item Value Threshold Converged? Maximum Force 0.002357 0.002500 YES RMS Force 0.000628 0.001667 YES Maximum Displacement 0.042124 0.010000 NO RMS Displacement 0.013128 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.940352 0.000000 3 O 2.663745 4.665586 0.000000 4 C 1.399770 2.380407 2.386807 0.000000 5 C 2.431330 1.417738 3.459888 1.532626 0.000000 6 C 2.401678 3.708091 1.214125 1.516058 2.513577 7 H 0.977692 3.823799 2.047867 1.908850 3.066872 8 H 3.674888 0.968542 5.356218 3.208298 1.950267 9 H 2.070983 2.481494 3.075905 1.108469 2.124157 10 H 3.359244 2.086264 3.700585 2.170417 1.104300 11 H 2.589702 2.095941 3.521373 2.144255 1.099315 12 H 3.405325 4.046130 2.026949 2.247422 2.863829 6 7 8 9 10 6 C 0.000000 7 H 2.250038 0.000000 8 H 4.437989 4.522542 0.000000 9 H 2.110012 2.661494 3.430559 0.000000 10 H 2.624997 3.862579 2.449103 2.539784 0.000000 11 H 2.869553 3.054297 2.251711 3.025935 1.787405 12 H 1.108305 3.352316 4.732031 2.510005 2.525211 11 12 11 H 0.000000 12 H 3.367043 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.215779 1.423962 -0.036342 2 8 0 2.332477 -0.031536 0.146923 3 8 0 -2.312440 -0.204278 -0.256304 4 6 0 -0.032674 0.100567 0.381335 5 6 0 1.125688 -0.578142 -0.357917 6 6 0 -1.314868 -0.694518 0.232176 7 1 0 -1.148453 1.479249 -0.324343 8 1 0 3.038739 -0.221942 -0.487909 9 1 0 0.227653 0.060467 1.458055 10 1 0 1.085244 -1.669187 -0.192199 11 1 0 1.001545 -0.385416 -1.433063 12 1 0 -1.307668 -1.735798 0.611683 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2229067 2.1586058 1.8373876 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.6627878947 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.554313896 A.U. after 12 cycles Convg = 0.2596D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001555705 RMS 0.000423789 Step number 12 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 9.85D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00242 0.00323 0.01374 0.01568 0.04016 Eigenvalues --- 0.05114 0.05469 0.05922 0.06457 0.08411 Eigenvalues --- 0.11350 0.13597 0.15408 0.15942 0.16469 Eigenvalues --- 0.18162 0.20438 0.22076 0.22480 0.26655 Eigenvalues --- 0.28366 0.34302 0.34600 0.34682 0.40629 Eigenvalues --- 0.43016 0.46927 0.51207 0.51431 0.99190 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.477 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.40971 -1.44497 0.06786 0.08340 0.01026 DIIS coeff's: -0.22535 0.09658 0.55777 -0.49695 -0.08181 DIIS coeff's: 0.02349 Cosine: 0.604 > 0.500 Length: 0.546 GDIIS step was calculated using 11 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01225649 RMS(Int)= 0.00011261 Iteration 2 RMS(Cart)= 0.00010968 RMS(Int)= 0.00004020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64518 0.00156 0.00212 0.00048 0.00260 2.64779 R2 1.84757 -0.00036 -0.00053 0.00042 -0.00011 1.84746 R3 2.67914 -0.00017 -0.00040 -0.00064 -0.00104 2.67810 R4 1.83028 -0.00001 0.00003 -0.00002 0.00001 1.83029 R5 2.29436 0.00001 -0.00043 0.00026 -0.00018 2.29418 R6 2.89624 0.00048 0.00048 0.00006 0.00054 2.89678 R7 2.86493 0.00038 -0.00071 0.00042 -0.00028 2.86465 R8 2.09470 -0.00091 -0.00148 -0.00040 -0.00188 2.09283 R9 2.08682 0.00009 -0.00004 0.00029 0.00025 2.08707 R10 2.07740 0.00001 0.00015 0.00012 0.00027 2.07768 R11 2.09439 0.00016 -0.00078 0.00019 -0.00059 2.09381 A1 1.84019 0.00063 0.00005 -0.00050 -0.00045 1.83974 A2 1.88757 -0.00003 -0.00017 0.00010 -0.00007 1.88751 A3 1.95370 0.00014 -0.00177 0.00089 -0.00089 1.95282 A4 1.93461 -0.00021 -0.00188 0.00029 -0.00162 1.93298 A5 1.93346 -0.00003 -0.00272 -0.00010 -0.00284 1.93062 A6 1.93854 -0.00061 -0.00174 -0.00069 -0.00254 1.93600 A7 1.84939 0.00007 0.00132 0.00053 0.00170 1.85110 A8 1.84962 0.00067 0.00782 -0.00103 0.00668 1.85630 A9 1.87638 0.00003 -0.00038 -0.00008 -0.00047 1.87592 A10 1.93763 -0.00002 0.00052 0.00007 0.00059 1.93821 A11 1.95713 0.00010 0.00036 0.00041 0.00076 1.95789 A12 1.91501 0.00014 0.00026 -0.00071 -0.00045 1.91457 A13 1.88468 -0.00013 -0.00020 0.00051 0.00031 1.88498 A14 1.89214 -0.00012 -0.00055 -0.00021 -0.00076 1.89138 A15 2.12083 0.00032 -0.00078 0.00010 -0.00062 2.12021 A16 2.12054 -0.00018 -0.00156 -0.00023 -0.00173 2.11880 A17 2.04153 -0.00014 0.00230 0.00013 0.00248 2.04401 D1 2.17033 -0.00055 -0.00623 -0.00287 -0.00909 2.16124 D2 -0.00465 0.00030 -0.00096 -0.00286 -0.00391 -0.00855 D3 -2.05283 -0.00038 -0.00776 -0.00170 -0.00939 -2.06222 D4 -2.82303 0.00002 -0.00136 -0.00321 -0.00456 -2.82760 D5 1.36543 -0.00015 -0.00173 -0.00233 -0.00407 1.36136 D6 -0.75405 -0.00006 -0.00165 -0.00239 -0.00404 -0.75809 D7 1.27329 0.00021 -0.01223 -0.00182 -0.01406 1.25923 D8 -2.90088 0.00028 -0.01168 -0.00220 -0.01389 -2.91477 D9 -0.84178 0.00014 -0.01231 -0.00255 -0.01487 -0.85666 D10 -2.83711 -0.00041 -0.01743 -0.00129 -0.01874 -2.85584 D11 -0.72809 -0.00034 -0.01688 -0.00167 -0.01857 -0.74666 D12 1.33101 -0.00048 -0.01750 -0.00202 -0.01955 1.31146 D13 -0.83620 0.00012 -0.00866 -0.00255 -0.01116 -0.84737 D14 1.27282 0.00019 -0.00811 -0.00293 -0.01100 1.26182 D15 -2.95127 0.00005 -0.00873 -0.00328 -0.01198 -2.96325 D16 0.05978 -0.00063 -0.02040 0.00039 -0.02005 0.03973 D17 -3.05665 -0.00094 -0.02638 0.00047 -0.02595 -3.08261 D18 -2.12378 -0.00022 -0.01541 -0.00048 -0.01585 -2.13962 D19 1.04298 -0.00053 -0.02139 -0.00040 -0.02175 1.02122 D20 2.15864 -0.00038 -0.02012 -0.00019 -0.02031 2.13833 D21 -0.95779 -0.00069 -0.02611 -0.00011 -0.02622 -0.98401 Item Value Threshold Converged? Maximum Force 0.001556 0.002500 YES RMS Force 0.000424 0.001667 YES Maximum Displacement 0.041024 0.010000 NO RMS Displacement 0.012254 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.931783 0.000000 3 O 2.660955 4.665012 0.000000 4 C 1.401148 2.379802 2.386182 0.000000 5 C 2.431962 1.417188 3.463331 1.532910 0.000000 6 C 2.401324 3.708765 1.214030 1.515908 2.511496 7 H 0.977633 3.813495 2.043663 1.909697 3.063948 8 H 3.670099 0.968548 5.356370 3.208447 1.949741 9 H 2.069413 2.487077 3.073163 1.107476 2.124997 10 H 3.361375 2.086298 3.712969 2.170436 1.104431 11 H 2.595975 2.096096 3.519597 2.144838 1.099458 12 H 3.406801 4.049063 2.025616 2.248687 2.853767 6 7 8 9 10 6 C 0.000000 7 H 2.248814 0.000000 8 H 4.436434 4.513617 0.000000 9 H 2.114267 2.662855 3.435407 0.000000 10 H 2.628767 3.864282 2.447566 2.536072 0.000000 11 H 2.857741 3.051170 2.253045 3.027322 1.787139 12 H 1.107995 3.352130 4.727399 2.526499 2.516783 11 12 11 H 0.000000 12 H 3.338710 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.212941 1.421522 -0.038108 2 8 0 2.331149 -0.024285 0.142438 3 8 0 -2.313938 -0.197355 -0.251956 4 6 0 -0.033176 0.097735 0.384371 5 6 0 1.126297 -0.584263 -0.350690 6 6 0 -1.315444 -0.695269 0.226541 7 1 0 -1.142381 1.475028 -0.336511 8 1 0 3.037062 -0.222411 -0.490428 9 1 0 0.224191 0.063543 1.460985 10 1 0 1.092076 -1.673353 -0.170465 11 1 0 0.996716 -0.407127 -1.428020 12 1 0 -1.307886 -1.743952 0.584116 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2468125 2.1599637 1.8375228 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.7095949572 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.554397233 A.U. after 11 cycles Convg = 0.8746D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000739500 RMS 0.000273219 Step number 13 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 7.29D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00208 0.00365 0.01261 0.01418 0.03951 Eigenvalues --- 0.05116 0.05445 0.05885 0.06353 0.08429 Eigenvalues --- 0.11341 0.13643 0.15725 0.16033 0.16512 Eigenvalues --- 0.17885 0.19825 0.22239 0.22823 0.25528 Eigenvalues --- 0.28257 0.34039 0.34587 0.34697 0.40608 Eigenvalues --- 0.43315 0.47105 0.51210 0.51433 0.99311 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.94706 0.36617 -0.51191 0.15274 0.02722 DIIS coeff's: 0.04759 -0.11058 0.04847 0.14646 -0.09240 DIIS coeff's: 0.03295 -0.05158 -0.00221 Cosine: 0.952 > 0.500 Length: 1.054 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02765134 RMS(Int)= 0.00078703 Iteration 2 RMS(Cart)= 0.00082023 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64779 0.00074 0.00307 -0.00010 0.00297 2.65076 R2 1.84746 -0.00026 -0.00090 0.00012 -0.00078 1.84668 R3 2.67810 0.00001 -0.00011 -0.00014 -0.00026 2.67784 R4 1.83029 -0.00001 -0.00001 0.00003 0.00002 1.83031 R5 2.29418 0.00029 -0.00049 0.00023 -0.00026 2.29393 R6 2.89678 0.00038 -0.00166 0.00004 -0.00162 2.89516 R7 2.86465 0.00044 0.00241 0.00014 0.00255 2.86720 R8 2.09283 -0.00051 -0.00086 -0.00028 -0.00115 2.09168 R9 2.08707 0.00003 0.00010 -0.00000 0.00009 2.08717 R10 2.07768 0.00002 0.00026 0.00006 0.00031 2.07799 R11 2.09381 0.00032 0.00096 -0.00004 0.00092 2.09473 A1 1.83974 0.00053 0.00200 -0.00018 0.00182 1.84156 A2 1.88751 0.00003 -0.00004 0.00013 0.00009 1.88760 A3 1.95282 0.00015 -0.00344 0.00031 -0.00314 1.94968 A4 1.93298 -0.00018 -0.00376 -0.00008 -0.00384 1.92914 A5 1.93062 0.00001 0.00083 -0.00048 0.00030 1.93091 A6 1.93600 -0.00039 0.00084 -0.00021 0.00066 1.93666 A7 1.85110 0.00009 0.00364 0.00018 0.00377 1.85486 A8 1.85630 0.00034 0.00259 0.00028 0.00288 1.85918 A9 1.87592 0.00016 0.00118 0.00025 0.00144 1.87735 A10 1.93821 -0.00005 0.00056 0.00017 0.00072 1.93893 A11 1.95789 -0.00000 0.00002 0.00001 0.00002 1.95791 A12 1.91457 0.00003 -0.00109 -0.00040 -0.00149 1.91307 A13 1.88498 -0.00006 0.00011 0.00020 0.00031 1.88529 A14 1.89138 -0.00007 -0.00081 -0.00023 -0.00104 1.89034 A15 2.12021 0.00034 0.00009 0.00013 0.00024 2.12045 A16 2.11880 0.00003 -0.00062 0.00055 -0.00005 2.11875 A17 2.04401 -0.00037 0.00057 -0.00069 -0.00011 2.04390 D1 2.16124 -0.00031 0.05936 -0.00034 0.05896 2.22021 D2 -0.00855 0.00022 0.06343 -0.00023 0.06323 0.05467 D3 -2.06222 -0.00010 0.06207 -0.00023 0.06187 -2.00036 D4 -2.82760 -0.00003 -0.01711 -0.00165 -0.01876 -2.84636 D5 1.36136 -0.00014 -0.01685 -0.00142 -0.01826 1.34311 D6 -0.75809 -0.00001 -0.01620 -0.00124 -0.01745 -0.77554 D7 1.25923 0.00021 0.00737 -0.00074 0.00662 1.26585 D8 -2.91477 0.00026 0.00812 -0.00062 0.00750 -2.90728 D9 -0.85666 0.00016 0.00660 -0.00101 0.00560 -0.85106 D10 -2.85584 -0.00020 0.00058 -0.00077 -0.00018 -2.85603 D11 -0.74666 -0.00015 0.00133 -0.00065 0.00069 -0.74597 D12 1.31146 -0.00025 -0.00019 -0.00104 -0.00121 1.31024 D13 -0.84737 0.00006 0.00613 -0.00045 0.00566 -0.84170 D14 1.26182 0.00011 0.00688 -0.00033 0.00654 1.26835 D15 -2.96325 0.00000 0.00537 -0.00072 0.00463 -2.95862 D16 0.03973 -0.00035 -0.07336 0.00039 -0.07298 -0.03325 D17 -3.08261 -0.00059 -0.07893 0.00043 -0.07851 3.12207 D18 -2.13962 -0.00013 -0.06682 0.00019 -0.06662 -2.20624 D19 1.02122 -0.00037 -0.07239 0.00024 -0.07214 0.94908 D20 2.13833 -0.00023 -0.07296 -0.00006 -0.07303 2.06530 D21 -0.98401 -0.00047 -0.07853 -0.00002 -0.07855 -1.06256 Item Value Threshold Converged? Maximum Force 0.000739 0.002500 YES RMS Force 0.000273 0.001667 YES Maximum Displacement 0.085839 0.010000 NO RMS Displacement 0.027607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.934189 0.000000 3 O 2.658271 4.680093 0.000000 4 C 1.402720 2.380239 2.387440 0.000000 5 C 2.429937 1.417051 3.487594 1.532052 0.000000 6 C 2.400537 3.710565 1.213894 1.517255 2.512465 7 H 0.977219 3.828414 2.041638 1.912027 3.083836 8 H 3.679220 0.968561 5.382883 3.210932 1.949690 9 H 2.070513 2.488771 3.053213 1.106869 2.126703 10 H 3.358973 2.086720 3.735932 2.168621 1.104480 11 H 2.590822 2.096123 3.561078 2.144441 1.099624 12 H 3.407760 4.034833 2.025884 2.250218 2.825453 6 7 8 9 10 6 C 0.000000 7 H 2.248809 0.000000 8 H 4.438071 4.543385 0.000000 9 H 2.117185 2.644161 3.436452 0.000000 10 H 2.627816 3.880069 2.441179 2.539698 0.000000 11 H 2.858295 3.085392 2.258132 3.028262 1.786642 12 H 1.108483 3.353524 4.698782 2.557890 2.478807 11 12 11 H 0.000000 12 H 3.294595 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.217408 1.416604 -0.054264 2 8 0 2.334224 -0.016844 0.155185 3 8 0 -2.327576 -0.191598 -0.219439 4 6 0 -0.033191 0.094130 0.375562 5 6 0 1.135885 -0.579852 -0.349829 6 6 0 -1.311768 -0.704389 0.203309 7 1 0 -1.158767 1.479985 -0.308786 8 1 0 3.049662 -0.225157 -0.463575 9 1 0 0.213024 0.065330 1.454315 10 1 0 1.103256 -1.669572 -0.172851 11 1 0 1.015523 -0.401267 -1.428158 12 1 0 -1.282178 -1.773952 0.492952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3288309 2.1508158 1.8279694 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.6017032189 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.554475795 A.U. after 13 cycles Convg = 0.2874D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000228785 RMS 0.000072560 Step number 14 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.13D-01 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00197 0.00321 0.01193 0.01460 0.04089 Eigenvalues --- 0.05397 0.05469 0.05866 0.06117 0.08469 Eigenvalues --- 0.11357 0.13681 0.15701 0.16009 0.16410 Eigenvalues --- 0.17678 0.19805 0.22307 0.23037 0.26017 Eigenvalues --- 0.28825 0.34027 0.34595 0.34704 0.40298 Eigenvalues --- 0.43235 0.47039 0.51213 0.51466 0.99771 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.257 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.83178 0.07159 -0.10936 0.14886 0.02251 DIIS coeff's: -0.00515 0.06276 -0.04356 0.00919 0.01139 Cosine: 0.510 > 0.500 Length: 1.068 GDIIS step was calculated using 10 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00394962 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65076 -0.00006 -0.00020 0.00034 0.00014 2.65090 R2 1.84668 0.00007 -0.00005 0.00001 -0.00004 1.84663 R3 2.67784 0.00002 0.00014 -0.00003 0.00011 2.67795 R4 1.83031 0.00001 0.00002 0.00000 0.00002 1.83034 R5 2.29393 0.00015 -0.00010 0.00003 -0.00007 2.29386 R6 2.89516 0.00009 -0.00033 0.00033 0.00000 2.89516 R7 2.86720 0.00003 0.00076 -0.00002 0.00074 2.86793 R8 2.09168 0.00009 0.00036 -0.00014 0.00022 2.09190 R9 2.08717 0.00003 -0.00004 0.00012 0.00007 2.08724 R10 2.07799 -0.00002 -0.00004 -0.00001 -0.00005 2.07794 R11 2.09473 0.00008 0.00030 0.00018 0.00048 2.09521 A1 1.84156 0.00007 0.00047 0.00015 0.00061 1.84217 A2 1.88760 -0.00002 -0.00020 0.00010 -0.00009 1.88751 A3 1.94968 0.00009 -0.00048 0.00082 0.00034 1.95002 A4 1.92914 0.00002 0.00001 -0.00016 -0.00015 1.92899 A5 1.93091 0.00003 0.00133 -0.00032 0.00099 1.93190 A6 1.93666 -0.00006 0.00059 -0.00037 0.00025 1.93691 A7 1.85486 0.00001 0.00019 0.00000 0.00021 1.85507 A8 1.85918 -0.00010 -0.00171 -0.00001 -0.00170 1.85748 A9 1.87735 0.00010 0.00039 0.00026 0.00065 1.87800 A10 1.93893 -0.00006 -0.00023 0.00001 -0.00022 1.93871 A11 1.95791 -0.00002 0.00002 0.00000 0.00002 1.95794 A12 1.91307 -0.00000 -0.00005 0.00013 0.00008 1.91316 A13 1.88529 -0.00003 -0.00012 -0.00019 -0.00031 1.88499 A14 1.89034 0.00001 -0.00002 -0.00021 -0.00023 1.89011 A15 2.12045 0.00018 0.00044 0.00009 0.00053 2.12098 A16 2.11875 0.00005 0.00038 0.00012 0.00050 2.11925 A17 2.04390 -0.00023 -0.00085 -0.00021 -0.00105 2.04285 D1 2.22021 -0.00000 0.01134 -0.00107 0.01025 2.23045 D2 0.05467 -0.00001 0.01083 -0.00107 0.00979 0.06446 D3 -2.00036 0.00009 0.01213 -0.00075 0.01137 -1.98898 D4 -2.84636 -0.00003 -0.00125 -0.00228 -0.00354 -2.84989 D5 1.34311 -0.00006 -0.00131 -0.00261 -0.00392 1.33919 D6 -0.77554 -0.00002 -0.00113 -0.00235 -0.00349 -0.77903 D7 1.26585 0.00004 0.00415 0.00022 0.00438 1.27023 D8 -2.90728 0.00003 0.00408 0.00047 0.00455 -2.90272 D9 -0.85106 0.00002 0.00397 0.00018 0.00415 -0.84691 D10 -2.85603 0.00009 0.00426 0.00034 0.00461 -2.85141 D11 -0.74597 0.00008 0.00419 0.00059 0.00479 -0.74118 D12 1.31024 0.00007 0.00408 0.00030 0.00439 1.31463 D13 -0.84170 -0.00006 0.00271 0.00014 0.00284 -0.83886 D14 1.26835 -0.00006 0.00264 0.00039 0.00302 1.27137 D15 -2.95862 -0.00008 0.00252 0.00010 0.00262 -2.95600 D16 -0.03325 0.00003 -0.00738 0.00057 -0.00681 -0.04007 D17 3.12207 0.00010 -0.00600 0.00090 -0.00510 3.11697 D18 -2.20624 -0.00006 -0.00721 -0.00011 -0.00732 -2.21356 D19 0.94908 0.00001 -0.00583 0.00022 -0.00561 0.94347 D20 2.06530 0.00001 -0.00682 0.00008 -0.00674 2.05856 D21 -1.06256 0.00008 -0.00544 0.00041 -0.00502 -1.06759 Item Value Threshold Converged? Maximum Force 0.000229 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.011633 0.010000 NO RMS Displacement 0.003947 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.937740 0.000000 3 O 2.659197 4.683079 0.000000 4 C 1.402793 2.380849 2.388109 0.000000 5 C 2.430275 1.417109 3.490796 1.532053 0.000000 6 C 2.400799 3.710830 1.213857 1.517645 2.513001 7 H 0.977196 3.833772 2.043451 1.912499 3.087950 8 H 3.683730 0.968573 5.387496 3.211798 1.949689 9 H 2.071361 2.488543 3.050528 1.106985 2.126947 10 H 3.358883 2.086647 3.736617 2.168713 1.104520 11 H 2.589292 2.096168 3.567944 2.144192 1.099596 12 H 3.407804 4.031511 2.026353 2.250069 2.823017 6 7 8 9 10 6 C 0.000000 7 H 2.249845 0.000000 8 H 4.438601 4.551293 0.000000 9 H 2.116311 2.641422 3.436144 0.000000 10 H 2.626607 3.882596 2.439545 2.541277 0.000000 11 H 2.860743 3.091412 2.259137 3.028118 1.786504 12 H 1.108736 3.354716 4.694454 2.557870 2.474172 11 12 11 H 0.000000 12 H 3.294092 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.219314 1.417087 -0.056363 2 8 0 2.335350 -0.017490 0.158107 3 8 0 -2.329510 -0.193237 -0.215295 4 6 0 -0.033086 0.094791 0.373385 5 6 0 1.137401 -0.577557 -0.351247 6 6 0 -1.310854 -0.705700 0.200842 7 1 0 -1.162771 1.482118 -0.302475 8 1 0 3.052396 -0.227375 -0.458275 9 1 0 0.211588 0.065073 1.452582 10 1 0 1.103607 -1.667901 -0.178121 11 1 0 1.019482 -0.395394 -1.429219 12 1 0 -1.277277 -1.776602 0.486036 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3309166 2.1487127 1.8259500 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5488064606 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -343.554476749 A.U. after 9 cycles Convg = 0.8269D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000192367 RMS 0.000053724 Step number 15 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.98D-01 RLast= 2.74D-02 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00197 0.00323 0.01064 0.01412 0.04182 Eigenvalues --- 0.05212 0.05474 0.05872 0.06110 0.08476 Eigenvalues --- 0.11389 0.13720 0.15643 0.15982 0.16644 Eigenvalues --- 0.17978 0.19971 0.22329 0.22976 0.27066 Eigenvalues --- 0.29067 0.34031 0.34599 0.34714 0.40194 Eigenvalues --- 0.43650 0.46780 0.51208 0.51463 0.99703 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.594 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.09896 -0.12106 -0.00246 -0.18304 0.19947 DIIS coeff's: 0.01035 -0.00501 -0.00575 0.00139 0.00715 Cosine: 0.933 > 0.500 Length: 0.961 GDIIS step was calculated using 10 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00218250 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65090 -0.00019 -0.00050 0.00002 -0.00048 2.65041 R2 1.84663 0.00006 0.00010 -0.00002 0.00008 1.84671 R3 2.67795 0.00000 0.00011 -0.00004 0.00007 2.67801 R4 1.83034 0.00001 -0.00001 0.00003 0.00002 1.83036 R5 2.29386 0.00007 0.00005 0.00000 0.00006 2.29391 R6 2.89516 -0.00005 0.00001 -0.00002 -0.00001 2.89515 R7 2.86793 -0.00013 -0.00024 -0.00008 -0.00031 2.86762 R8 2.09190 0.00010 0.00029 -0.00001 0.00028 2.09218 R9 2.08724 0.00000 -0.00001 0.00000 -0.00001 2.08723 R10 2.07794 -0.00000 -0.00007 0.00003 -0.00003 2.07790 R11 2.09521 -0.00004 -0.00006 0.00007 0.00001 2.09521 A1 1.84217 -0.00007 0.00002 -0.00022 -0.00019 1.84198 A2 1.88751 -0.00002 0.00001 -0.00012 -0.00012 1.88739 A3 1.95002 -0.00000 0.00037 0.00004 0.00041 1.95042 A4 1.92899 0.00004 0.00051 -0.00007 0.00044 1.92943 A5 1.93190 0.00003 0.00045 0.00009 0.00053 1.93243 A6 1.93691 0.00002 0.00004 -0.00004 0.00001 1.93692 A7 1.85507 0.00000 -0.00037 0.00004 -0.00032 1.85475 A8 1.85748 -0.00009 -0.00111 -0.00005 -0.00116 1.85632 A9 1.87800 0.00001 -0.00003 0.00008 0.00006 1.87806 A10 1.93871 0.00000 -0.00014 0.00009 -0.00005 1.93866 A11 1.95794 -0.00001 -0.00006 0.00004 -0.00002 1.95792 A12 1.91316 -0.00003 0.00014 -0.00019 -0.00005 1.91311 A13 1.88499 0.00000 -0.00010 0.00003 -0.00007 1.88491 A14 1.89011 0.00002 0.00019 -0.00007 0.00013 1.89024 A15 2.12098 0.00007 0.00037 0.00003 0.00040 2.12138 A16 2.11925 0.00002 0.00024 0.00001 0.00025 2.11950 A17 2.04285 -0.00009 -0.00063 -0.00004 -0.00067 2.04218 D1 2.23045 0.00002 -0.00167 -0.00024 -0.00192 2.22854 D2 0.06446 -0.00003 -0.00239 -0.00016 -0.00254 0.06192 D3 -1.98898 0.00004 -0.00161 -0.00010 -0.00171 -1.99070 D4 -2.84989 -0.00005 0.00095 -0.00301 -0.00205 -2.85195 D5 1.33919 -0.00002 0.00088 -0.00288 -0.00200 1.33719 D6 -0.77903 -0.00004 0.00078 -0.00289 -0.00212 -0.78114 D7 1.27023 -0.00000 0.00153 -0.00007 0.00146 1.27169 D8 -2.90272 -0.00001 0.00142 -0.00002 0.00141 -2.90132 D9 -0.84691 -0.00000 0.00168 -0.00019 0.00149 -0.84542 D10 -2.85141 0.00006 0.00250 -0.00017 0.00233 -2.84908 D11 -0.74118 0.00005 0.00239 -0.00012 0.00228 -0.73891 D12 1.31463 0.00006 0.00264 -0.00028 0.00236 1.31699 D13 -0.83886 -0.00003 0.00102 -0.00023 0.00078 -0.83808 D14 1.27137 -0.00004 0.00091 -0.00018 0.00073 1.27210 D15 -2.95600 -0.00003 0.00116 -0.00034 0.00082 -2.95519 D16 -0.04007 0.00003 0.00428 0.00019 0.00447 -0.03559 D17 3.11697 0.00008 0.00546 0.00001 0.00547 3.12244 D18 -2.21356 -0.00000 0.00341 0.00022 0.00363 -2.20994 D19 0.94347 0.00004 0.00458 0.00005 0.00462 0.94809 D20 2.05856 0.00003 0.00443 0.00022 0.00465 2.06322 D21 -1.06759 0.00008 0.00560 0.00005 0.00565 -1.06194 Item Value Threshold Converged? Maximum Force 0.000192 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.008004 0.010000 YES RMS Displacement 0.002183 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4028 -DE/DX = -0.0002 ! ! R2 R(1,7) 0.9772 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.4171 -DE/DX = 0.0 ! ! R4 R(2,8) 0.9686 -DE/DX = 0.0 ! ! R5 R(3,6) 1.2139 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.5321 -DE/DX = -0.0001 ! ! R7 R(4,6) 1.5176 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.107 -DE/DX = 0.0001 ! ! R9 R(5,10) 1.1045 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0996 -DE/DX = 0.0 ! ! R11 R(6,12) 1.1087 -DE/DX = 0.0 ! ! A1 A(4,1,7) 105.5487 -DE/DX = -0.0001 ! ! A2 A(5,2,8) 108.1462 -DE/DX = 0.0 ! ! A3 A(1,4,5) 111.7278 -DE/DX = 0.0 ! ! A4 A(1,4,6) 110.5232 -DE/DX = 0.0 ! ! A5 A(1,4,9) 110.6899 -DE/DX = 0.0 ! ! A6 A(5,4,6) 110.9769 -DE/DX = 0.0 ! ! A7 A(5,4,9) 106.2877 -DE/DX = 0.0 ! ! A8 A(6,4,9) 106.4256 -DE/DX = -0.0001 ! ! A9 A(2,5,4) 107.6016 -DE/DX = 0.0 ! ! A10 A(2,5,10) 111.0801 -DE/DX = 0.0 ! ! A11 A(2,5,11) 112.1816 -DE/DX = 0.0 ! ! A12 A(4,5,10) 109.6157 -DE/DX = 0.0 ! ! A13 A(4,5,11) 108.0018 -DE/DX = 0.0 ! ! A14 A(10,5,11) 108.2955 -DE/DX = 0.0 ! ! A15 A(3,6,4) 121.5232 -DE/DX = 0.0001 ! ! A16 A(3,6,12) 121.424 -DE/DX = 0.0 ! ! A17 A(4,6,12) 117.0467 -DE/DX = -0.0001 ! ! D1 D(7,1,4,5) 127.7955 -DE/DX = 0.0 ! ! D2 D(7,1,4,6) 3.6934 -DE/DX = 0.0 ! ! D3 D(7,1,4,9) -113.9604 -DE/DX = 0.0 ! ! D4 D(8,2,5,4) -163.2869 -DE/DX = 0.0 ! ! D5 D(8,2,5,10) 76.7297 -DE/DX = 0.0 ! ! D6 D(8,2,5,11) -44.635 -DE/DX = 0.0 ! ! D7 D(1,4,5,2) 72.7789 -DE/DX = 0.0 ! ! D8 D(1,4,5,10) -166.3137 -DE/DX = 0.0 ! ! D9 D(1,4,5,11) -48.5243 -DE/DX = 0.0 ! ! D10 D(6,4,5,2) -163.374 -DE/DX = 0.0001 ! ! D11 D(6,4,5,10) -42.4666 -DE/DX = 0.0001 ! ! D12 D(6,4,5,11) 75.3228 -DE/DX = 0.0001 ! ! D13 D(9,4,5,2) -48.0632 -DE/DX = 0.0 ! ! D14 D(9,4,5,10) 72.8442 -DE/DX = 0.0 ! ! D15 D(9,4,5,11) -169.3664 -DE/DX = 0.0 ! ! D16 D(1,4,6,3) -2.2956 -DE/DX = 0.0 ! ! D17 D(1,4,6,12) 178.5891 -DE/DX = 0.0001 ! ! D18 D(5,4,6,3) -126.8279 -DE/DX = 0.0 ! ! D19 D(5,4,6,12) 54.0569 -DE/DX = 0.0 ! ! D20 D(9,4,6,3) 117.947 -DE/DX = 0.0 ! ! D21 D(9,4,6,12) -61.1682 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.937740 0.000000 3 O 2.659197 4.683079 0.000000 4 C 1.402793 2.380849 2.388109 0.000000 5 C 2.430275 1.417109 3.490796 1.532053 0.000000 6 C 2.400799 3.710830 1.213857 1.517645 2.513001 7 H 0.977196 3.833772 2.043451 1.912499 3.087950 8 H 3.683730 0.968573 5.387496 3.211798 1.949689 9 H 2.071361 2.488543 3.050528 1.106985 2.126947 10 H 3.358883 2.086647 3.736617 2.168713 1.104520 11 H 2.589292 2.096168 3.567944 2.144192 1.099596 12 H 3.407804 4.031511 2.026353 2.250069 2.823017 6 7 8 9 10 6 C 0.000000 7 H 2.249845 0.000000 8 H 4.438601 4.551293 0.000000 9 H 2.116311 2.641422 3.436144 0.000000 10 H 2.626607 3.882596 2.439545 2.541277 0.000000 11 H 2.860743 3.091412 2.259137 3.028118 1.786504 12 H 1.108736 3.354716 4.694454 2.557870 2.474172 11 12 11 H 0.000000 12 H 3.294092 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.219314 1.417087 -0.056363 2 8 0 2.335350 -0.017490 0.158107 3 8 0 -2.329510 -0.193237 -0.215295 4 6 0 -0.033086 0.094791 0.373385 5 6 0 1.137401 -0.577557 -0.351247 6 6 0 -1.310854 -0.705700 0.200842 7 1 0 -1.162771 1.482118 -0.302475 8 1 0 3.052396 -0.227375 -0.458275 9 1 0 0.211588 0.065073 1.452582 10 1 0 1.103607 -1.667901 -0.178121 11 1 0 1.019482 -0.395394 -1.429219 12 1 0 -1.277277 -1.776602 0.486036 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3309166 2.1487127 1.8259500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17871 -19.15398 -19.14459 -10.29734 -10.25286 Alpha occ. eigenvalues -- -10.24903 -1.07821 -1.03276 -1.01512 -0.77311 Alpha occ. eigenvalues -- -0.65874 -0.59149 -0.53814 -0.52105 -0.49030 Alpha occ. eigenvalues -- -0.46372 -0.43986 -0.42177 -0.39040 -0.35538 Alpha occ. eigenvalues -- -0.35077 -0.28855 -0.27968 -0.26846 Alpha virt. eigenvalues -- -0.04653 0.06662 0.09908 0.10947 0.13690 Alpha virt. eigenvalues -- 0.14300 0.16180 0.19851 0.21088 0.24661 Alpha virt. eigenvalues -- 0.28723 0.32047 0.50786 0.54702 0.55373 Alpha virt. eigenvalues -- 0.57951 0.62429 0.64003 0.66772 0.69711 Alpha virt. eigenvalues -- 0.70467 0.74199 0.80686 0.81605 0.82571 Alpha virt. eigenvalues -- 0.85260 0.86412 0.89901 0.92269 0.96275 Alpha virt. eigenvalues -- 0.97032 1.00333 1.02144 1.06850 1.09417 Alpha virt. eigenvalues -- 1.16965 1.20970 1.22814 1.28309 1.37003 Alpha virt. eigenvalues -- 1.46651 1.48739 1.49740 1.57563 1.61107 Alpha virt. eigenvalues -- 1.68598 1.69671 1.75569 1.77214 1.78091 Alpha virt. eigenvalues -- 1.85624 1.90024 1.91966 1.99215 2.01924 Alpha virt. eigenvalues -- 2.03963 2.08609 2.10527 2.21912 2.30820 Alpha virt. eigenvalues -- 2.34993 2.38324 2.44080 2.47317 2.49245 Alpha virt. eigenvalues -- 2.54703 2.61280 2.67926 2.84988 2.88025 Alpha virt. eigenvalues -- 2.90517 2.97007 3.71481 3.79166 3.94434 Alpha virt. eigenvalues -- 4.14520 4.26274 4.51775 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.627373 2 O -0.606677 3 O -0.392476 4 C 0.083871 5 C -0.034106 6 C 0.220483 7 H 0.407212 8 H 0.398824 9 H 0.163300 10 H 0.116581 11 H 0.141724 12 H 0.128638 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.220160 2 O -0.207853 3 O -0.392476 4 C 0.247170 5 C 0.224198 6 C 0.349120 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 639.3556 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1142 Y= -2.6670 Z= -0.6413 Tot= 2.9607 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H6O3\MILO\05-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_Glyceraldehyde_3856\\0,1\O,0.8160119 049,1.0895678554,-0.4542864361\O,-1.8341764791,0.2774586491,-1.4275765 492\O,1.7105369594,-0.4035524614,1.5561224478\C,0.2068508207,-0.162451 0749,-0.2834054969\C,-1.3142279609,-0.0393545547,-0.1479361779\C,0.801 9761681,-0.885115915,0.9110933092\H,1.5175866455,1.1343498922,0.224462 1634\H,-2.7348031153,0.6146469872,-1.3122101638\H,0.3888621406,-0.8092 825507,-1.1631198482\H,-1.7314482672,-0.9912853709,0.2258536267\H,-1.5 270674895,0.745198371,0.5925285238\H,0.3802968371,-1.8798904056,1.1599 001916\\Version=IA64L-G03RevC.02\State=1-A\HF=-343.5544767\RMSD=8.269e -09\RMSF=8.742e-05\Dipole=-0.9339352,-0.5798027,0.3852249\PG=C01 [X(C3 H6O3)]\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 2 minutes 19.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 14:25:38 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18919.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------- D_Glyceraldehyde_3856 --------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,0.8160119049,1.0895678554,-0.4542864361 O,0,-1.8341764791,0.2774586491,-1.4275765492 O,0,1.7105369594,-0.4035524614,1.5561224478 C,0,0.2068508207,-0.1624510749,-0.2834054969 C,0,-1.3142279609,-0.0393545547,-0.1479361779 C,0,0.8019761681,-0.885115915,0.9110933092 H,0,1.5175866455,1.1343498922,0.2244621634 H,0,-2.7348031153,0.6146469872,-1.3122101638 H,0,0.3888621406,-0.8092825507,-1.1631198482 H,0,-1.7314482672,-0.9912853709,0.2258536267 H,0,-1.5270674895,0.745198371,0.5925285238 H,0,0.3802968371,-1.8798904056,1.1599001916 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.937740 0.000000 3 O 2.659197 4.683079 0.000000 4 C 1.402793 2.380849 2.388109 0.000000 5 C 2.430275 1.417109 3.490796 1.532053 0.000000 6 C 2.400799 3.710830 1.213857 1.517645 2.513001 7 H 0.977196 3.833772 2.043451 1.912499 3.087950 8 H 3.683730 0.968573 5.387496 3.211798 1.949689 9 H 2.071361 2.488543 3.050528 1.106985 2.126947 10 H 3.358883 2.086647 3.736617 2.168713 1.104520 11 H 2.589292 2.096168 3.567944 2.144192 1.099596 12 H 3.407804 4.031511 2.026353 2.250069 2.823017 6 7 8 9 10 6 C 0.000000 7 H 2.249845 0.000000 8 H 4.438601 4.551293 0.000000 9 H 2.116311 2.641422 3.436144 0.000000 10 H 2.626607 3.882596 2.439545 2.541277 0.000000 11 H 2.860743 3.091412 2.259137 3.028118 1.786504 12 H 1.108736 3.354716 4.694454 2.557870 2.474172 11 12 11 H 0.000000 12 H 3.294092 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.219314 1.417087 -0.056363 2 8 0 2.335350 -0.017490 0.158107 3 8 0 -2.329510 -0.193237 -0.215295 4 6 0 -0.033086 0.094791 0.373385 5 6 0 1.137401 -0.577557 -0.351247 6 6 0 -1.310854 -0.705700 0.200842 7 1 0 -1.162771 1.482118 -0.302475 8 1 0 3.052396 -0.227375 -0.458275 9 1 0 0.211588 0.065073 1.452582 10 1 0 1.103607 -1.667901 -0.178121 11 1 0 1.019482 -0.395394 -1.429219 12 1 0 -1.277277 -1.776602 0.486036 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3309166 2.1487127 1.8259500 84 basis functions, 126 primitive gaussians, 84 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5488064606 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -341.315952357 A.U. after 12 cycles Convg = 0.3298D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 84 NOA= 24 NOB= 24 NVA= 60 NVB= 60 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 333.1641 Anisotropy = 33.6409 XX= 352.9790 YX= -24.4039 ZX= 5.4969 XY= 2.0735 YY= 307.1948 ZY= 11.7402 XZ= -1.5489 YZ= -1.2004 ZZ= 339.3187 Eigenvalues: 303.7420 340.1590 355.5914 2 O Isotropic = 320.7058 Anisotropy = 98.0944 XX= 342.6314 YX= -16.1958 ZX= -22.0558 XY= -40.6477 YY= 281.0093 ZY= 3.6969 XZ= -55.7798 YZ= 11.9235 ZZ= 338.4768 Eigenvalues: 268.9797 307.0357 386.1021 3 O Isotropic = -273.1095 Anisotropy = 1051.8388 XX= -635.4235 YX= 145.5680 ZX= -340.6199 XY= 133.2047 YY= -455.1808 ZY= 260.0854 XZ= -317.8335 YZ= 262.1586 ZZ= 271.2758 Eigenvalues: -863.7298 -383.7151 428.1164 4 C Isotropic = 132.7916 Anisotropy = 25.3699 XX= 117.1102 YX= 20.4223 ZX= -16.6492 XY= 1.7239 YY= 145.9196 ZY= 1.0650 XZ= -12.0971 YZ= 9.5686 ZZ= 135.3451 Eigenvalues: 105.4853 143.1847 149.7049 5 C Isotropic = 146.4211 Anisotropy = 36.5691 XX= 167.5879 YX= -0.7750 ZX= 12.3321 XY= 8.0166 YY= 139.5174 ZY= 3.5184 XZ= 7.7415 YZ= 2.0105 ZZ= 132.1578 Eigenvalues: 129.2022 139.2606 170.8004 6 C Isotropic = 22.1675 Anisotropy = 156.0790 XX= 15.8329 YX= -21.5224 ZX= -27.8530 XY= -12.5891 YY= -56.0916 ZY= 44.6575 XZ= -28.0337 YZ= 41.0553 ZZ= 106.7612 Eigenvalues: -67.9184 8.2007 126.2202 7 H Isotropic = 29.3757 Anisotropy = 19.6305 XX= 40.4358 YX= -2.6076 ZX= 5.4421 XY= -2.5461 YY= 26.5439 ZY= -2.4880 XZ= 5.4303 YZ= -2.1463 ZZ= 21.1476 Eigenvalues: 19.3490 26.3155 42.4627 8 H Isotropic = 32.4386 Anisotropy = 20.1682 XX= 40.9844 YX= -1.3813 ZX= -7.8961 XY= -1.0393 YY= 24.6845 ZY= 3.3647 XZ= -8.0125 YZ= 3.2257 ZZ= 31.6469 Eigenvalues: 23.0889 28.3428 45.8841 9 H Isotropic = 27.5219 Anisotropy = 7.1678 XX= 24.2532 YX= -2.4183 ZX= -2.2527 XY= -0.8698 YY= 26.3675 ZY= -1.4296 XZ= 1.2301 YZ= -1.4680 ZZ= 31.9451 Eigenvalues: 23.2018 27.0636 32.3005 10 H Isotropic = 27.9179 Anisotropy = 7.5783 XX= 27.4770 YX= 2.0006 ZX= 0.4619 XY= 0.5761 YY= 32.5746 ZY= 0.4467 XZ= -0.1219 YZ= 1.3333 ZZ= 23.7021 Eigenvalues: 23.6132 27.1704 32.9701 11 H Isotropic = 28.3943 Anisotropy = 6.6395 XX= 28.5771 YX= -0.0380 ZX= 2.5887 XY= 0.1052 YY= 24.3943 ZY= 2.2036 XZ= -0.1428 YZ= 0.7189 ZZ= 32.2114 Eigenvalues: 24.1221 28.2401 32.8206 12 H Isotropic = 22.2658 Anisotropy = 3.9803 XX= 22.8512 YX= 0.6090 ZX= -1.3311 XY= 3.8023 YY= 22.0080 ZY= 0.8099 XZ= -1.4325 YZ= -0.0076 ZZ= 21.9382 Eigenvalues: 19.5561 22.3219 24.9193 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15384 -19.10972 -19.10365 -10.28781 -10.23979 Alpha occ. eigenvalues -- -10.23614 -1.12863 -1.06045 -1.04235 -0.79772 Alpha occ. eigenvalues -- -0.67677 -0.60432 -0.55506 -0.53264 -0.50017 Alpha occ. eigenvalues -- -0.47693 -0.45066 -0.42952 -0.40166 -0.34890 Alpha occ. eigenvalues -- -0.34342 -0.28994 -0.27745 -0.26281 Alpha virt. eigenvalues -- -0.03467 0.10936 0.13290 0.14588 0.17443 Alpha virt. eigenvalues -- 0.17963 0.19681 0.23427 0.24752 0.28610 Alpha virt. eigenvalues -- 0.31575 0.39072 0.67049 0.72542 0.74664 Alpha virt. eigenvalues -- 0.75968 0.79660 0.82677 0.85542 0.86901 Alpha virt. eigenvalues -- 0.91470 0.93286 1.02213 1.03484 1.05970 Alpha virt. eigenvalues -- 1.08138 1.14182 1.35319 1.49213 1.53423 Alpha virt. eigenvalues -- 1.56293 1.59549 1.61013 1.61933 1.65327 Alpha virt. eigenvalues -- 1.69681 1.73306 1.81482 1.98573 2.02800 Alpha virt. eigenvalues -- 2.07865 2.10218 2.13577 2.17838 2.19156 Alpha virt. eigenvalues -- 2.22945 2.29550 2.33739 2.37387 2.44360 Alpha virt. eigenvalues -- 2.55222 2.58614 2.62914 2.64443 2.78369 Alpha virt. eigenvalues -- 2.82320 2.84780 3.18421 3.32677 3.43147 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.481992 2 O -0.473684 3 O -0.433326 4 C -0.042936 5 C 0.004513 6 C 0.306356 7 H 0.258230 8 H 0.259814 9 H 0.201702 10 H 0.117060 11 H 0.150710 12 H 0.133554 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.223762 2 O -0.213870 3 O -0.433326 4 C 0.158766 5 C 0.272283 6 C 0.439910 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 639.1843 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0106 Y= -2.7299 Z= -0.7289 Tot= 3.0008 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H6O3\MILO\05-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_Glyceraldehyde_3856\\ 0,1\O,0,0.8160119049,1.0895678554,-0.4542864361\O,0,-1.8341764791,0.27 74586491,-1.4275765492\O,0,1.7105369594,-0.4035524614,1.5561224478\C,0 ,0.2068508207,-0.1624510749,-0.2834054969\C,0,-1.3142279609,-0.0393545 547,-0.1479361779\C,0,0.8019761681,-0.885115915,0.9110933092\H,0,1.517 5866455,1.1343498922,0.2244621634\H,0,-2.7348031153,0.6146469872,-1.31 22101638\H,0,0.3888621406,-0.8092825507,-1.1631198482\H,0,-1.731448267 2,-0.9912853709,0.2258536267\H,0,-1.5270674895,0.745198371,0.592528523 8\H,0,0.3802968371,-1.8798904056,1.1599001916\\Version=IA64L-G03RevC.0 2\State=1-A\HF=-341.3159524\RMSD=3.298e-09\Dipole=-0.9251276,-0.584425 4,0.4432172\PG=C01 [X(C3H6O3)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 10.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 14:25:50 2006.