Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31280.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31281. 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 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- glycolate_3460 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6473 0.2094 -0.1493 C -0.7941 0.2139 -0.1588 O 1.1146 -0.4608 1.0175 O -1.4297 1.257 -0.1588 O -1.4135 -0.8444 -0.1647 H 1.0207 -0.305 -1.0373 H 1.0556 1.2232 -0.1518 H 2.0928 -0.4401 0.9646 H -2.2938 -0.8532 -0.1614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4414 estimate D2E/DX2 ! ! R2 R(1,3) 1.4244 estimate D2E/DX2 ! ! R3 R(1,6) 1.0921 estimate D2E/DX2 ! ! R4 R(1,7) 1.0929 estimate D2E/DX2 ! ! R5 R(2,4) 1.2215 estimate D2E/DX2 ! ! R6 R(2,5) 1.2263 estimate D2E/DX2 ! ! R7 R(3,8) 0.9798 estimate D2E/DX2 ! ! R8 R(5,9) 0.8804 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5679 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.7567 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.7564 estimate D2E/DX2 ! ! A4 A(3,1,6) 109.4074 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.4065 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.8988 estimate D2E/DX2 ! ! A7 A(1,2,4) 121.5336 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.1616 estimate D2E/DX2 ! ! A9 A(4,2,5) 118.3046 estimate D2E/DX2 ! ! A10 A(1,3,8) 105.8636 estimate D2E/DX2 ! ! A11 A(2,5,9) 120.9104 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 119.6532 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -60.2145 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -120.1897 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 59.9427 estimate D2E/DX2 ! ! D5 D(7,1,2,4) -0.5235 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 179.6088 estimate D2E/DX2 ! ! D7 D(2,1,3,8) 179.4545 estimate D2E/DX2 ! ! D8 D(6,1,3,8) 59.0843 estimate D2E/DX2 ! ! D9 D(7,1,3,8) -58.3454 estimate D2E/DX2 ! ! D10 D(1,2,5,9) 179.3081 estimate D2E/DX2 ! ! D11 D(4,2,5,9) -0.5639 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441438 0.000000 3 O 1.424416 2.341375 0.000000 4 O 2.326260 1.221493 3.287549 0.000000 5 O 2.314655 1.226250 2.817097 2.101471 0.000000 6 H 1.092053 2.081951 2.062836 3.035797 2.641536 7 H 1.092934 2.107161 2.051000 2.485540 3.220495 8 H 1.937032 3.166060 0.979848 4.068192 3.705795 9 H 3.127193 1.840600 3.627806 2.280267 0.880350 6 7 8 9 6 H 0.000000 7 H 1.766557 0.000000 8 H 2.274918 2.255815 0.000000 9 H 3.471834 3.940813 4.547613 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806479 -0.410593 0.446618 2 6 0 -0.546730 -0.079738 0.076341 3 8 0 1.715807 0.255543 -0.424212 4 8 0 -1.342957 -0.939359 -0.268795 5 8 0 -0.924333 1.086685 0.100097 6 1 0 0.994550 -0.097747 1.475858 7 1 0 0.992548 -1.485691 0.383004 8 1 0 2.612151 0.001569 -0.120624 9 1 0 -1.745874 1.300900 -0.132711 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3444131 4.1425856 3.3037278 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.6015972118 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.239462785 A.U. after 14 cycles Convg = 0.4677D-08 -V/T = 2.0062 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19942 -19.15792 -19.11281 -10.31051 -10.24590 Alpha occ. eigenvalues -- -1.16567 -1.03077 -1.00260 -0.76735 -0.67641 Alpha occ. eigenvalues -- -0.53740 -0.50573 -0.48682 -0.46466 -0.44197 Alpha occ. eigenvalues -- -0.38076 -0.35612 -0.30682 -0.28387 -0.25461 Alpha virt. eigenvalues -- 0.00308 0.07570 0.09587 0.13468 0.15693 Alpha virt. eigenvalues -- 0.21346 0.26746 0.32767 0.38518 0.52736 Alpha virt. eigenvalues -- 0.55582 0.59098 0.59848 0.65968 0.69717 Alpha virt. eigenvalues -- 0.74708 0.77883 0.82932 0.84311 0.88570 Alpha virt. eigenvalues -- 0.89004 0.92900 0.95912 0.98536 1.00889 Alpha virt. eigenvalues -- 1.04052 1.08038 1.09997 1.21080 1.25978 Alpha virt. eigenvalues -- 1.38224 1.41308 1.46467 1.55422 1.64318 Alpha virt. eigenvalues -- 1.66471 1.70103 1.77084 1.80267 1.82688 Alpha virt. eigenvalues -- 1.88261 1.89966 2.01951 2.04255 2.09089 Alpha virt. eigenvalues -- 2.15418 2.20076 2.27845 2.37746 2.43808 Alpha virt. eigenvalues -- 2.53479 2.65731 2.67436 2.78417 2.87279 Alpha virt. eigenvalues -- 2.93624 3.04023 3.17568 3.69296 3.90630 Alpha virt. eigenvalues -- 4.12516 4.21968 4.49984 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.093497 2 C 0.525884 3 O -0.612285 4 O -0.490273 5 O -0.459395 6 H 0.144666 7 H 0.167879 8 H 0.399540 9 H 0.417481 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219048 2 C 0.525884 3 O -0.212745 4 O -0.490273 5 O -0.041914 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 381.1607 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3961 Y= 1.0791 Z= 1.6969 Tot= 2.4481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137590619 RMS 0.036168374 Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01369 0.01541 0.02124 0.03990 0.06733 Eigenvalues --- 0.07729 0.11561 0.13979 0.16000 0.16000 Eigenvalues --- 0.22042 0.25000 0.25000 0.34476 0.34577 Eigenvalues --- 0.39389 0.41802 0.51414 0.76847 0.92667 Eigenvalues --- 0.947251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=4.318D-01 exceeds max=3.000D-01 adjusted using Lamda=-9.815D-02. Angle between NR and scaled steps= 18.48 degrees. Angle between quadratic step and forces= 28.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04955618 RMS(Int)= 0.00238493 Iteration 2 RMS(Cart)= 0.00372819 RMS(Int)= 0.00024669 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00024660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72392 0.04635 0.00000 0.09419 0.09419 2.81812 R2 2.69176 0.00898 0.00000 0.01739 0.01739 2.70915 R3 2.06368 0.00828 0.00000 0.01864 0.01864 2.08232 R4 2.06535 0.00071 0.00000 0.00160 0.00160 2.06695 R5 2.30829 0.02052 0.00000 0.01963 0.01963 2.32792 R6 2.31728 0.13759 0.00000 0.13426 0.13426 2.45154 R7 1.85164 -0.01017 0.00000 -0.01661 -0.01661 1.83504 R8 1.66362 0.11633 0.00000 0.13423 0.13423 1.79785 A1 1.91232 -0.00418 0.00000 -0.01285 -0.01276 1.89956 A2 1.91562 -0.00015 0.00000 -0.00516 -0.00527 1.91035 A3 1.95052 -0.01030 0.00000 -0.04725 -0.04724 1.90327 A4 1.90952 0.00249 0.00000 0.01204 0.01181 1.92133 A5 1.89205 0.01100 0.00000 0.04831 0.04800 1.94005 A6 1.88319 0.00155 0.00000 0.00676 0.00587 1.88906 A7 2.12116 -0.00268 0.00000 -0.00768 -0.00769 2.11347 A8 2.09722 -0.03456 0.00000 -0.09927 -0.09928 1.99794 A9 2.06480 0.03724 0.00000 0.10696 0.10695 2.17175 A10 1.84767 0.00471 0.00000 0.01826 0.01826 1.86593 A11 2.11028 -0.03174 0.00000 -0.12296 -0.12296 1.98732 D1 2.08834 0.00270 0.00000 0.01775 0.01774 2.10609 D2 -1.05094 0.00155 0.00000 0.00812 0.00828 -1.04266 D3 -2.09771 0.00307 0.00000 0.02137 0.02114 -2.07657 D4 1.04620 0.00192 0.00000 0.01175 0.01168 1.05787 D5 -0.00914 -0.00168 0.00000 -0.00386 -0.00387 -0.01300 D6 3.13476 -0.00283 0.00000 -0.01349 -0.01333 3.12144 D7 3.13207 0.00229 0.00000 0.00897 0.00913 3.14120 D8 1.03122 0.00351 0.00000 0.01578 0.01625 1.04747 D9 -1.01832 -0.00601 0.00000 -0.02655 -0.02718 -1.04550 D10 3.12952 0.00010 0.00000 0.00140 0.00164 3.13116 D11 -0.00984 -0.00098 0.00000 -0.00778 -0.00802 -0.01786 Item Value Threshold Converged? Maximum Force 0.137591 0.002500 NO RMS Force 0.036168 0.001667 NO Maximum Displacement 0.133111 0.010000 NO RMS Displacement 0.048673 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491283 0.000000 3 O 1.433618 2.379021 0.000000 4 O 2.374635 1.231881 3.335245 0.000000 5 O 2.347303 1.297297 2.797950 2.237803 0.000000 6 H 1.101917 2.129030 2.086729 3.078430 2.647474 7 H 1.093781 2.117792 2.093683 2.484581 3.255098 8 H 1.951427 3.210477 0.971061 4.119664 3.682014 9 H 3.201707 1.893887 3.666439 2.383295 0.951382 6 7 8 9 6 H 0.000000 7 H 1.779011 0.000000 8 H 2.315154 2.325688 0.000000 9 H 3.532024 3.999439 4.584554 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812729 -0.439133 0.455638 2 6 0 -0.583654 -0.093276 0.062675 3 8 0 1.721478 0.226505 -0.431134 4 8 0 -1.388087 -0.967680 -0.262650 5 8 0 -0.855699 1.174450 0.105600 6 1 0 0.992455 -0.116422 1.493798 7 1 0 0.938545 -1.524608 0.407987 8 1 0 2.618800 -0.016891 -0.150900 9 1 0 -1.745777 1.386174 -0.155290 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4395936 4.1045600 3.1916940 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4357183246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.270477232 A.U. after 13 cycles Convg = 0.4339D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037597153 RMS 0.010286264 Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01369 0.01541 0.02189 0.03990 0.06861 Eigenvalues --- 0.07953 0.11289 0.13945 0.15372 0.16016 Eigenvalues --- 0.22054 0.24474 0.27650 0.34474 0.34635 Eigenvalues --- 0.38459 0.42107 0.51415 0.70238 0.85228 Eigenvalues --- 1.009881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.30675 -0.30675 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04034568 RMS(Int)= 0.00214644 Iteration 2 RMS(Cart)= 0.00239576 RMS(Int)= 0.00031750 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00031747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031747 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81812 0.01494 0.02889 0.02061 0.04950 2.86762 R2 2.70915 -0.00374 0.00533 -0.01696 -0.01162 2.69752 R3 2.08232 0.00066 0.00572 -0.00342 0.00229 2.08462 R4 2.06695 0.00060 0.00049 0.00178 0.00227 2.06922 R5 2.32792 -0.02201 0.00602 -0.03552 -0.02950 2.29842 R6 2.45154 0.03760 0.04118 0.01764 0.05883 2.51036 R7 1.83504 -0.00189 -0.00509 -0.00000 -0.00510 1.82994 R8 1.79785 0.02185 0.04117 0.00090 0.04207 1.83992 A1 1.89956 -0.00179 -0.00391 -0.00739 -0.01123 1.88833 A2 1.91035 -0.00105 -0.00162 -0.01276 -0.01446 1.89589 A3 1.90327 -0.00411 -0.01449 -0.02451 -0.03904 1.86424 A4 1.92133 0.00181 0.00362 0.01553 0.01880 1.94013 A5 1.94005 0.00391 0.01472 0.01660 0.03080 1.97085 A6 1.88906 0.00114 0.00180 0.01179 0.01247 1.90153 A7 2.11347 0.01005 -0.00236 0.05519 0.05274 2.16621 A8 1.99794 -0.00779 -0.03045 -0.00589 -0.03642 1.96151 A9 2.17175 -0.00226 0.03281 -0.04943 -0.01670 2.15505 A10 1.86593 0.00053 0.00560 -0.00333 0.00228 1.86820 A11 1.98732 -0.01812 -0.03772 -0.09644 -0.13416 1.85316 D1 2.10609 0.00117 0.00544 0.04717 0.05283 2.15891 D2 -1.04266 0.00058 0.00254 0.02763 0.03019 -1.01247 D3 -2.07657 0.00165 0.00648 0.05393 0.06033 -2.01624 D4 1.05787 0.00106 0.00358 0.03439 0.03770 1.09557 D5 -0.01300 -0.00000 -0.00119 0.04639 0.04537 0.03237 D6 3.12144 -0.00059 -0.00409 0.02686 0.02273 -3.13901 D7 3.14120 0.00078 0.00280 0.00011 0.00306 -3.13892 D8 1.04747 0.00208 0.00498 0.01091 0.01651 1.06398 D9 -1.04550 -0.00305 -0.00834 -0.02474 -0.03384 -1.07935 D10 3.13116 -0.00013 0.00050 -0.00040 -0.00020 3.13096 D11 -0.01786 -0.00069 -0.00246 -0.02018 -0.02234 -0.04020 Item Value Threshold Converged? Maximum Force 0.037597 0.002500 NO RMS Force 0.010286 0.001667 NO Maximum Displacement 0.123264 0.010000 NO RMS Displacement 0.040878 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517477 0.000000 3 O 1.427467 2.386012 0.000000 4 O 2.419162 1.216271 3.371339 0.000000 5 O 2.367053 1.328426 2.771165 2.241970 0.000000 6 H 1.103131 2.142183 2.095582 3.086472 2.659076 7 H 1.094983 2.112572 2.110490 2.516905 3.264752 8 H 1.945646 3.221687 0.968364 4.164983 3.657287 9 H 3.195182 1.852962 3.643726 2.272308 0.973645 6 7 8 9 6 H 0.000000 7 H 1.788964 0.000000 8 H 2.332532 2.358560 0.000000 9 H 3.532443 3.956920 4.565629 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831208 -0.477093 0.440413 2 6 0 -0.589452 -0.112047 0.051564 3 8 0 1.724288 0.225608 -0.423462 4 8 0 -1.441243 -0.922624 -0.259453 5 8 0 -0.813468 1.195403 0.123023 6 1 0 0.991729 -0.194201 1.494501 7 1 0 0.915469 -1.564859 0.347386 8 1 0 2.623794 -0.020828 -0.162910 9 1 0 -1.738145 1.327625 -0.151703 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5099780 4.0538396 3.1576114 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.7230583679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.275445961 A.U. after 13 cycles Convg = 0.2149D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016293053 RMS 0.003369169 Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.18D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01368 0.01496 0.02162 0.03989 0.07007 Eigenvalues --- 0.08136 0.11021 0.13885 0.15882 0.16462 Eigenvalues --- 0.22126 0.24024 0.27699 0.34430 0.34652 Eigenvalues --- 0.36703 0.42421 0.51515 0.61213 0.83666 Eigenvalues --- 1.015771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.08956 -0.03101 -0.05855 Cosine: 0.942 > 0.840 Length: 0.956 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02234781 RMS(Int)= 0.00031961 Iteration 2 RMS(Cart)= 0.00036290 RMS(Int)= 0.00007614 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007614 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86762 0.00185 0.00995 0.00095 0.01089 2.87851 R2 2.69752 -0.00411 -0.00002 -0.01157 -0.01160 2.68592 R3 2.08462 -0.00089 0.00130 -0.00371 -0.00241 2.08221 R4 2.06922 0.00086 0.00030 0.00264 0.00294 2.07216 R5 2.29842 -0.00611 -0.00149 -0.00811 -0.00960 2.28882 R6 2.51036 0.01629 0.01313 0.01387 0.02700 2.53736 R7 1.82994 0.00095 -0.00143 0.00270 0.00127 1.83122 R8 1.83992 0.00258 0.01163 -0.00178 0.00985 1.84977 A1 1.88833 0.00053 -0.00175 0.00360 0.00187 1.89020 A2 1.89589 -0.00133 -0.00160 -0.01047 -0.01209 1.88380 A3 1.86424 0.00065 -0.00626 0.00936 0.00309 1.86733 A4 1.94013 0.00059 0.00238 0.00373 0.00603 1.94616 A5 1.97085 -0.00050 0.00557 -0.00512 0.00034 1.97119 A6 1.90153 0.00000 0.00146 -0.00122 0.00000 1.90153 A7 2.16621 0.00050 0.00427 0.00340 0.00757 2.17378 A8 1.96151 -0.00035 -0.00907 0.00393 -0.00525 1.95626 A9 2.15505 -0.00014 0.00477 -0.00659 -0.00192 2.15313 A10 1.86820 0.00093 0.00127 0.00504 0.00631 1.87452 A11 1.85316 0.00113 -0.01921 0.01432 -0.00489 1.84827 D1 2.15891 0.00021 0.00577 0.02073 0.02650 2.18541 D2 -1.01247 0.00070 0.00319 0.04766 0.05090 -0.96157 D3 -2.01624 0.00046 0.00664 0.02124 0.02782 -1.98842 D4 1.09557 0.00095 0.00406 0.04817 0.05222 1.14778 D5 0.03237 0.00013 0.00384 0.01943 0.02326 0.05563 D6 -3.13901 0.00062 0.00126 0.04637 0.04766 -3.09135 D7 -3.13892 -0.00068 0.00081 -0.01243 -0.01159 3.13268 D8 1.06398 0.00026 0.00243 -0.00407 -0.00151 1.06247 D9 -1.07935 0.00018 -0.00462 -0.00153 -0.00632 -1.08567 D10 3.13096 -0.00031 0.00008 -0.01474 -0.01459 3.11636 D11 -0.04020 0.00019 -0.00247 0.01219 0.00966 -0.03054 Item Value Threshold Converged? Maximum Force 0.016293 0.002500 NO RMS Force 0.003369 0.001667 NO Maximum Displacement 0.061208 0.010000 NO RMS Displacement 0.022373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523242 0.000000 3 O 1.421329 2.387484 0.000000 4 O 2.424827 1.211190 3.380126 0.000000 5 O 2.379321 1.342715 2.751380 2.249152 0.000000 6 H 1.101856 2.137278 2.093458 3.072764 2.679658 7 H 1.096539 2.121037 2.106548 2.531681 3.281684 8 H 1.945008 3.227174 0.969038 4.179328 3.642492 9 H 3.209869 1.865774 3.631909 2.278250 0.978858 6 7 8 9 6 H 0.000000 7 H 1.789190 0.000000 8 H 2.335989 2.361632 0.000000 9 H 3.552312 3.976396 4.557855 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835258 -0.500977 0.422001 2 6 0 -0.593579 -0.120331 0.056217 3 8 0 1.720510 0.235127 -0.411459 4 8 0 -1.455825 -0.910610 -0.258383 5 8 0 -0.797129 1.204919 0.128066 6 1 0 0.988602 -0.260349 1.486271 7 1 0 0.922749 -1.585519 0.285943 8 1 0 2.624290 -0.010453 -0.162644 9 1 0 -1.726166 1.348683 -0.144669 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4863409 4.0613939 3.1440977 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.4979459307 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.275922429 A.U. after 11 cycles Convg = 0.8882D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005038139 RMS 0.001156676 Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.08D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01116 0.01374 0.02517 0.03995 0.07023 Eigenvalues --- 0.08116 0.11002 0.14046 0.15932 0.16740 Eigenvalues --- 0.21980 0.23764 0.27805 0.34455 0.34733 Eigenvalues --- 0.38078 0.41314 0.51472 0.59568 0.80573 Eigenvalues --- 1.007051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.07447 -0.01403 -0.04169 -0.01875 Cosine: 0.940 > 0.710 Length: 0.841 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01988078 RMS(Int)= 0.00037891 Iteration 2 RMS(Cart)= 0.00034108 RMS(Int)= 0.00008244 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87851 -0.00106 0.00557 -0.00327 0.00230 2.88081 R2 2.68592 -0.00157 -0.00124 -0.00643 -0.00767 2.67826 R3 2.08221 0.00022 0.00031 -0.00030 0.00001 2.08222 R4 2.07216 0.00004 0.00039 0.00069 0.00108 2.07323 R5 2.28882 -0.00056 -0.00213 -0.00237 -0.00450 2.28431 R6 2.53736 0.00504 0.00808 0.00769 0.01578 2.55314 R7 1.83122 0.00019 -0.00052 0.00109 0.00056 1.83178 R8 1.84977 -0.00244 0.00579 -0.00448 0.00132 1.85109 A1 1.89020 0.00065 -0.00078 0.00462 0.00385 1.89405 A2 1.88380 -0.00022 -0.00187 -0.00309 -0.00498 1.87881 A3 1.86733 -0.00022 -0.00301 0.00129 -0.00174 1.86558 A4 1.94616 0.00005 0.00181 0.00237 0.00414 1.95030 A5 1.97119 -0.00007 0.00279 -0.00137 0.00137 1.97256 A6 1.90153 -0.00020 0.00086 -0.00388 -0.00316 1.89837 A7 2.17378 0.00008 0.00361 0.00082 0.00420 2.17798 A8 1.95626 -0.00060 -0.00445 -0.00090 -0.00559 1.95068 A9 2.15313 0.00052 0.00085 -0.00012 0.00050 2.15363 A10 1.87452 0.00017 0.00095 0.00205 0.00300 1.87752 A11 1.84827 0.00057 -0.01078 0.00826 -0.00251 1.84576 D1 2.18541 0.00086 0.00550 0.05442 0.05994 2.24535 D2 -0.96157 -0.00010 0.00577 0.01514 0.02090 -0.94066 D3 -1.98842 0.00117 0.00611 0.05813 0.06422 -1.92420 D4 1.14778 0.00021 0.00639 0.01884 0.02519 1.17297 D5 0.05563 0.00070 0.00440 0.05269 0.05713 0.11276 D6 -3.09135 -0.00026 0.00467 0.01341 0.01809 -3.07326 D7 3.13268 -0.00008 -0.00051 -0.01002 -0.01052 3.12216 D8 1.06247 -0.00025 0.00119 -0.01054 -0.00929 1.05318 D9 -1.08567 0.00003 -0.00303 -0.00621 -0.00931 -1.09498 D10 3.11636 0.00053 -0.00107 0.02068 0.01957 3.13594 D11 -0.03054 -0.00041 -0.00078 -0.01807 -0.01881 -0.04936 Item Value Threshold Converged? Maximum Force 0.005038 0.002500 NO RMS Force 0.001157 0.001667 YES Maximum Displacement 0.075672 0.010000 NO RMS Displacement 0.019883 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524460 0.000000 3 O 1.417272 2.388571 0.000000 4 O 2.426521 1.208807 3.399521 0.000000 5 O 2.382609 1.351063 2.742629 2.254851 0.000000 6 H 1.101862 2.134612 2.092799 3.050065 2.687622 7 H 1.097108 2.121195 2.104367 2.536154 3.286330 8 H 1.943676 3.229397 0.969336 4.198236 3.633719 9 H 3.213273 1.871779 3.632950 2.283814 0.979554 6 7 8 9 6 H 0.000000 7 H 1.787635 0.000000 8 H 2.334951 2.365132 0.000000 9 H 3.551933 3.981665 4.557358 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832540 -0.517969 0.403417 2 6 0 -0.594123 -0.122219 0.040110 3 8 0 1.726640 0.237105 -0.396027 4 8 0 -1.473611 -0.900034 -0.247503 5 8 0 -0.782053 1.212686 0.130010 6 1 0 0.972798 -0.313537 1.477025 7 1 0 0.915865 -1.599037 0.236103 8 1 0 2.628262 -0.011978 -0.141769 9 1 0 -1.715228 1.367622 -0.124363 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5229325 4.0566358 3.1241414 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.3672715111 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.276078740 A.U. after 12 cycles Convg = 0.4390D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003138333 RMS 0.000856371 Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.16D-01 RLast= 1.18D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00609 0.01374 0.03717 0.03998 0.07041 Eigenvalues --- 0.08029 0.10895 0.14095 0.15818 0.16352 Eigenvalues --- 0.21540 0.25128 0.28062 0.34453 0.34753 Eigenvalues --- 0.39017 0.42621 0.51385 0.67406 0.74598 Eigenvalues --- 1.039121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.05926 0.29207 -0.38121 0.02147 0.00841 Cosine: 0.964 > 0.670 Length: 0.915 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02776273 RMS(Int)= 0.00041109 Iteration 2 RMS(Cart)= 0.00052430 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002441 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88081 -0.00171 0.00169 -0.00400 -0.00231 2.87850 R2 2.67826 0.00039 -0.00433 -0.00037 -0.00469 2.67356 R3 2.08222 0.00033 -0.00107 0.00177 0.00070 2.08292 R4 2.07323 -0.00002 0.00102 -0.00023 0.00079 2.07402 R5 2.28431 0.00173 -0.00292 0.00111 -0.00181 2.28250 R6 2.55314 -0.00080 0.00754 0.00238 0.00992 2.56306 R7 1.83178 -0.00016 0.00077 -0.00056 0.00021 1.83199 R8 1.85109 -0.00314 0.00115 -0.00428 -0.00313 1.84796 A1 1.89405 0.00126 0.00133 0.00707 0.00839 1.90244 A2 1.87881 -0.00062 -0.00407 -0.00363 -0.00770 1.87112 A3 1.86558 -0.00020 0.00255 -0.00359 -0.00107 1.86451 A4 1.95030 -0.00018 0.00170 0.00091 0.00265 1.95295 A5 1.97256 -0.00021 -0.00112 0.00282 0.00170 1.97425 A6 1.89837 -0.00007 -0.00061 -0.00403 -0.00461 1.89376 A7 2.17798 -0.00047 0.00140 0.00015 0.00161 2.17958 A8 1.95068 0.00034 -0.00025 -0.00192 -0.00211 1.94857 A9 2.15363 0.00015 -0.00105 0.00177 0.00078 2.15440 A10 1.87752 0.00010 0.00217 0.00065 0.00282 1.88034 A11 1.84576 0.00051 0.00317 -0.00230 0.00088 1.84664 D1 2.24535 0.00015 0.01114 0.04124 0.05238 2.29774 D2 -0.94066 0.00086 0.01815 0.04140 0.05957 -0.88110 D3 -1.92420 0.00030 0.01160 0.04426 0.05585 -1.86835 D4 1.17297 0.00101 0.01861 0.04443 0.06303 1.23601 D5 0.11276 -0.00020 0.01024 0.03594 0.04617 0.15893 D6 -3.07326 0.00051 0.01725 0.03610 0.05335 -3.01991 D7 3.12216 -0.00029 -0.00486 -0.01196 -0.01683 3.10534 D8 1.05318 -0.00022 -0.00171 -0.01253 -0.01429 1.03889 D9 -1.09498 0.00017 -0.00153 -0.01002 -0.01151 -1.10649 D10 3.13594 -0.00023 -0.00398 0.00307 -0.00090 3.13504 D11 -0.04936 0.00045 0.00301 0.00318 0.00619 -0.04317 Item Value Threshold Converged? Maximum Force 0.003138 0.002500 NO RMS Force 0.000856 0.001667 YES Maximum Displacement 0.092958 0.010000 NO RMS Displacement 0.027736 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523238 0.000000 3 O 1.414788 2.392746 0.000000 4 O 2.425585 1.207849 3.418563 0.000000 5 O 2.384094 1.356311 2.720964 2.259186 0.000000 6 H 1.102232 2.128035 2.092754 3.025544 2.710380 7 H 1.097526 2.119628 2.103668 2.537597 3.286875 8 H 1.943472 3.232898 0.969449 4.215771 3.614989 9 H 3.213456 1.875724 3.619244 2.289585 0.977901 6 7 8 9 6 H 0.000000 7 H 1.785320 0.000000 8 H 2.332370 2.370783 0.000000 9 H 3.564277 3.981843 4.544330 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826471 -0.544382 0.376536 2 6 0 -0.597705 -0.122971 0.038317 3 8 0 1.730502 0.241849 -0.375923 4 8 0 -1.495124 -0.882125 -0.239571 5 8 0 -0.757168 1.220745 0.130940 6 1 0 0.960369 -0.400072 1.461045 7 1 0 0.901337 -1.616909 0.155982 8 1 0 2.629477 -0.017997 -0.122636 9 1 0 -1.689453 1.395347 -0.107070 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5733909 4.0635252 3.1089633 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.3505162652 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.276216431 A.U. after 11 cycles Convg = 0.7188D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004612783 RMS 0.001106217 Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.39D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00247 0.01374 0.03989 0.04254 0.07021 Eigenvalues --- 0.08032 0.11273 0.14253 0.15853 0.16309 Eigenvalues --- 0.21780 0.25621 0.28047 0.34464 0.34808 Eigenvalues --- 0.38035 0.43226 0.51493 0.70045 0.98017 Eigenvalues --- 1.096811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.39362 -1.08432 -0.47032 0.13380 0.01774 DIIS coeff's: 0.00949 Cosine: 0.981 > 0.620 Length: 1.145 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.06662703 RMS(Int)= 0.00248494 Iteration 2 RMS(Cart)= 0.00291855 RMS(Int)= 0.00005563 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00005555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87850 -0.00121 -0.00650 -0.00020 -0.00670 2.87181 R2 2.67356 0.00092 -0.00689 -0.00028 -0.00717 2.66639 R3 2.08292 0.00043 0.00113 0.00120 0.00232 2.08524 R4 2.07402 -0.00009 0.00088 0.00060 0.00148 2.07550 R5 2.28250 0.00244 -0.00175 0.00101 -0.00075 2.28176 R6 2.56306 -0.00461 0.01148 -0.00026 0.01122 2.57427 R7 1.83199 -0.00036 0.00056 -0.00075 -0.00018 1.83181 R8 1.84796 -0.00176 -0.00795 0.00064 -0.00731 1.84066 A1 1.90244 0.00070 0.01300 0.00485 0.01780 1.92023 A2 1.87112 -0.00008 -0.00988 -0.00280 -0.01271 1.85841 A3 1.86451 -0.00012 -0.00102 0.00104 -0.00011 1.86440 A4 1.95295 -0.00029 0.00338 -0.00098 0.00249 1.95544 A5 1.97425 -0.00011 0.00144 0.00068 0.00205 1.97630 A6 1.89376 -0.00009 -0.00779 -0.00289 -0.01068 1.88308 A7 2.17958 -0.00085 0.00095 -0.00411 -0.00325 2.17633 A8 1.94857 0.00103 -0.00189 0.00545 0.00346 1.95203 A9 2.15440 -0.00018 0.00099 -0.00155 -0.00066 2.15374 A10 1.88034 -0.00037 0.00361 -0.00242 0.00119 1.88153 A11 1.84664 0.00004 0.00605 -0.00302 0.00304 1.84967 D1 2.29774 0.00044 0.08567 0.05912 0.14484 2.44258 D2 -0.88110 0.00048 0.08038 0.05287 0.13331 -0.74779 D3 -1.86835 0.00045 0.09138 0.05907 0.15038 -1.71796 D4 1.23601 0.00049 0.08609 0.05282 0.13885 1.37485 D5 0.15893 0.00024 0.07707 0.05487 0.13193 0.29086 D6 -3.01991 0.00028 0.07178 0.04862 0.12040 -2.89951 D7 3.10534 -0.00013 -0.02501 -0.01655 -0.04157 3.06377 D8 1.03889 -0.00031 -0.02315 -0.01562 -0.03885 1.00004 D9 -1.10649 0.00012 -0.01672 -0.01155 -0.02817 -1.13465 D10 3.13504 0.00013 0.00714 0.00824 0.01538 -3.13277 D11 -0.04317 0.00016 0.00194 0.00202 0.00396 -0.03921 Item Value Threshold Converged? Maximum Force 0.004613 0.002500 NO RMS Force 0.001106 0.001667 YES Maximum Displacement 0.230276 0.010000 NO RMS Displacement 0.066478 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519695 0.000000 3 O 1.410992 2.401798 0.000000 4 O 2.419988 1.207453 3.463302 0.000000 5 O 2.388655 1.362246 2.682611 2.263754 0.000000 6 H 1.103461 2.116236 2.092119 2.960347 2.769652 7 H 1.098310 2.117039 2.102343 2.542816 3.283502 8 H 1.940864 3.237397 0.969352 4.250946 3.582192 9 H 3.214000 1.880151 3.600692 2.296491 0.974033 6 7 8 9 6 H 0.000000 7 H 1.780059 0.000000 8 H 2.319143 2.380283 0.000000 9 H 3.595203 3.977750 4.525007 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812017 -0.595985 0.310661 2 6 0 -0.602731 -0.120075 0.025230 3 8 0 1.744259 0.252544 -0.323234 4 8 0 -1.538009 -0.846686 -0.209787 5 8 0 -0.711751 1.234133 0.124986 6 1 0 0.928104 -0.592268 1.407993 7 1 0 0.871983 -1.637921 -0.031476 8 1 0 2.632367 -0.036114 -0.063266 9 1 0 -1.644161 1.442734 -0.064321 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7332718 4.0708956 3.0706796 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.3567251735 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.276452136 A.U. after 13 cycles Convg = 0.2906D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009203365 RMS 0.001858898 Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 3.43D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00130 0.01374 0.03984 0.04417 0.06905 Eigenvalues --- 0.08055 0.11389 0.14324 0.15875 0.16382 Eigenvalues --- 0.21753 0.25812 0.27886 0.34487 0.34828 Eigenvalues --- 0.37914 0.43611 0.51495 0.68607 0.98964 Eigenvalues --- 1.605781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 3.36961 -4.68500 1.30925 1.05787 0.01730 DIIS coeff's: -0.05193 -0.01710 Cosine: 0.853 > 0.560 Length: 2.342 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.09564197 RMS(Int)= 0.00619344 Iteration 2 RMS(Cart)= 0.00721463 RMS(Int)= 0.00007781 Iteration 3 RMS(Cart)= 0.00003648 RMS(Int)= 0.00007268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87181 -0.00003 -0.00725 -0.00065 -0.00790 2.86391 R2 2.66639 0.00185 0.00048 -0.00227 -0.00179 2.66460 R3 2.08524 0.00021 0.00423 -0.00239 0.00184 2.08708 R4 2.07550 -0.00020 0.00094 -0.00005 0.00089 2.07639 R5 2.28176 0.00260 0.00476 -0.00172 0.00304 2.28480 R6 2.57427 -0.00920 -0.00451 -0.00302 -0.00753 2.56675 R7 1.83181 -0.00041 -0.00206 0.00170 -0.00036 1.83145 R8 1.84066 0.00161 -0.00570 0.00167 -0.00403 1.83663 A1 1.92023 0.00008 0.01798 0.00232 0.02031 1.94054 A2 1.85841 0.00032 -0.00900 -0.00108 -0.01007 1.84833 A3 1.86440 -0.00025 0.00064 -0.00427 -0.00360 1.86080 A4 1.95544 -0.00023 -0.00259 0.00531 0.00261 1.95805 A5 1.97630 0.00007 0.00251 -0.00215 0.00032 1.97662 A6 1.88308 0.00003 -0.01051 -0.00055 -0.01116 1.87192 A7 2.17633 -0.00133 -0.01174 -0.00516 -0.01672 2.15962 A8 1.95203 0.00137 0.01423 0.00102 0.01543 1.96746 A9 2.15374 -0.00004 -0.00330 0.00399 0.00087 2.15461 A10 1.88153 -0.00040 -0.00593 0.00600 0.00007 1.88161 A11 1.84967 -0.00109 -0.00392 -0.00151 -0.00543 1.84424 D1 2.44258 0.00030 0.16695 0.04065 0.20755 2.65013 D2 -0.74779 0.00034 0.16180 0.03746 0.19925 -0.54854 D3 -1.71796 0.00026 0.16838 0.04774 0.21613 -1.50184 D4 1.37485 0.00030 0.16323 0.04455 0.20783 1.58268 D5 0.29086 0.00033 0.15252 0.04460 0.19710 0.48796 D6 -2.89951 0.00036 0.14737 0.04141 0.18880 -2.71071 D7 3.06377 0.00011 -0.04919 -0.00347 -0.05268 3.01109 D8 1.00004 -0.00020 -0.04830 -0.00700 -0.05519 0.94485 D9 -1.13465 -0.00011 -0.03387 -0.00871 -0.04268 -1.17733 D10 -3.13277 0.00015 0.01809 0.00377 0.02192 -3.11085 D11 -0.03921 0.00014 0.01279 0.00034 0.01307 -0.02614 Item Value Threshold Converged? Maximum Force 0.009203 0.002500 NO RMS Force 0.001859 0.001667 NO Maximum Displacement 0.321725 0.010000 NO RMS Displacement 0.097508 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515516 0.000000 3 O 1.410046 2.414438 0.000000 4 O 2.407058 1.209063 3.513105 0.000000 5 O 2.394204 1.358264 2.643629 2.262112 0.000000 6 H 1.104436 2.105651 2.093854 2.861838 2.866777 7 H 1.098780 2.111034 2.102102 2.550569 3.258628 8 H 1.939942 3.242674 0.969161 4.281890 3.555417 9 H 3.211243 1.871486 3.585844 2.288484 0.971901 6 7 8 9 6 H 0.000000 7 H 1.773962 0.000000 8 H 2.302378 2.395169 0.000000 9 H 3.649336 3.949870 4.512017 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793474 -0.648299 0.216909 2 6 0 -0.607774 -0.109321 0.010038 3 8 0 1.763998 0.266205 -0.241343 4 8 0 -1.579099 -0.810010 -0.155479 5 8 0 -0.667971 1.244564 0.100885 6 1 0 0.884911 -0.845857 1.299678 7 1 0 0.835673 -1.619010 -0.296176 8 1 0 2.634642 -0.069681 0.020250 9 1 0 -1.604850 1.474192 -0.017937 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9769462 4.0797152 3.0276702 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.5052538833 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.276846999 A.U. after 13 cycles Convg = 0.4095D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007466962 RMS 0.001632194 Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.69D+00 RLast= 5.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.01377 0.03981 0.04360 0.06737 Eigenvalues --- 0.08021 0.11401 0.14336 0.15843 0.16376 Eigenvalues --- 0.21296 0.22101 0.27739 0.34416 0.34757 Eigenvalues --- 0.39179 0.41231 0.51444 0.55707 0.74532 Eigenvalues --- 0.990931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.27774 -1.77574 -0.82771 0.93061 0.88116 DIIS coeff's: -0.51763 0.04067 -0.00911 Cosine: 0.743 > 0.490 Length: 1.403 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06813744 RMS(Int)= 0.00256008 Iteration 2 RMS(Cart)= 0.00330454 RMS(Int)= 0.00013516 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00013509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86391 0.00160 -0.00002 0.00294 0.00292 2.86683 R2 2.66460 0.00101 0.00543 -0.00217 0.00326 2.66786 R3 2.08708 -0.00025 -0.00081 -0.00094 -0.00175 2.08533 R4 2.07639 -0.00004 0.00030 -0.00009 0.00021 2.07660 R5 2.28480 0.00158 0.00488 0.00041 0.00529 2.29009 R6 2.56675 -0.00747 -0.02209 -0.00216 -0.02425 2.54250 R7 1.83145 -0.00038 -0.00025 -0.00062 -0.00086 1.83059 R8 1.83663 0.00383 0.00680 0.00064 0.00743 1.84406 A1 1.94054 -0.00067 0.00560 -0.00220 0.00350 1.94404 A2 1.84833 0.00052 0.00017 0.00294 0.00324 1.85158 A3 1.86080 0.00001 -0.00014 -0.00375 -0.00358 1.85722 A4 1.95805 -0.00005 -0.00061 0.00181 0.00107 1.95911 A5 1.97662 0.00017 -0.00377 0.00157 -0.00209 1.97454 A6 1.87192 0.00006 -0.00193 -0.00048 -0.00220 1.86972 A7 2.15962 -0.00085 -0.02158 0.00243 -0.01892 2.14070 A8 1.96746 0.00096 0.02070 -0.00315 0.01778 1.98524 A9 2.15461 -0.00010 0.00079 0.00076 0.00179 2.15640 A10 1.88161 -0.00037 -0.00227 -0.00067 -0.00293 1.87867 A11 1.84424 -0.00038 -0.00788 0.00555 -0.00233 1.84191 D1 2.65013 0.00004 0.11131 0.02015 0.13140 2.78153 D2 -0.54854 0.00029 0.12483 0.02083 0.14554 -0.40300 D3 -1.50184 -0.00008 0.11366 0.02295 0.13683 -1.36500 D4 1.58268 0.00017 0.12719 0.02364 0.15097 1.73365 D5 0.48796 0.00023 0.11220 0.02207 0.13421 0.62217 D6 -2.71071 0.00048 0.12573 0.02275 0.14835 -2.56236 D7 3.01109 0.00021 -0.02579 0.00775 -0.01801 2.99307 D8 0.94485 0.00003 -0.02966 0.00431 -0.02521 0.91964 D9 -1.17733 -0.00014 -0.02382 0.00242 -0.02158 -1.19890 D10 -3.11085 -0.00016 0.00674 -0.00690 -0.00026 -3.11111 D11 -0.02614 0.00006 0.01929 -0.00615 0.01324 -0.01289 Item Value Threshold Converged? Maximum Force 0.007467 0.002500 NO RMS Force 0.001632 0.001667 YES Maximum Displacement 0.202585 0.010000 NO RMS Displacement 0.068038 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517063 0.000000 3 O 1.411769 2.420022 0.000000 4 O 2.398746 1.211864 3.534513 0.000000 5 O 2.399060 1.345433 2.624852 2.254140 0.000000 6 H 1.103511 2.108796 2.095368 2.803081 2.942075 7 H 1.098889 2.109742 2.102285 2.561539 3.227115 8 H 1.939157 3.244676 0.968704 4.289562 3.549851 9 H 3.215614 1.861625 3.582562 2.277667 0.975834 6 7 8 9 6 H 0.000000 7 H 1.771868 0.000000 8 H 2.293504 2.400483 0.000000 9 H 3.704470 3.922482 4.515044 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786751 -0.672699 0.155680 2 6 0 -0.609634 -0.098627 0.007258 3 8 0 1.773201 0.278858 -0.182768 4 8 0 -1.593406 -0.795507 -0.115884 5 8 0 -0.653704 1.244215 0.078125 6 1 0 0.870359 -1.006329 1.204221 7 1 0 0.820987 -1.572651 -0.473980 8 1 0 2.634636 -0.092897 0.058302 9 1 0 -1.597406 1.479305 -0.001957 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1300667 4.0867145 3.0093959 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.6768482476 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.277090745 A.U. after 12 cycles Convg = 0.8104D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000846098 RMS 0.000275973 Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 3.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.01343 0.03967 0.04227 0.06682 Eigenvalues --- 0.07865 0.11467 0.14321 0.15911 0.16379 Eigenvalues --- 0.21515 0.22958 0.27897 0.34132 0.34589 Eigenvalues --- 0.36692 0.41500 0.51176 0.53357 0.68748 Eigenvalues --- 0.990971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.72054 -0.92756 0.56385 0.48017 -0.49608 DIIS coeff's: -0.46467 0.15113 -0.02842 0.00103 Cosine: 0.686 > 0.500 Length: 2.718 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08169003 RMS(Int)= 0.00366794 Iteration 2 RMS(Cart)= 0.00455695 RMS(Int)= 0.00013992 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00013976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86683 0.00085 0.00012 0.00164 0.00175 2.86859 R2 2.66786 -0.00005 -0.00529 0.00124 -0.00405 2.66381 R3 2.08533 -0.00016 0.00012 -0.00041 -0.00029 2.08505 R4 2.07660 0.00015 0.00122 0.00070 0.00192 2.07852 R5 2.29009 -0.00016 0.00023 0.00017 0.00039 2.29048 R6 2.54250 0.00042 -0.00010 -0.00083 -0.00093 2.54157 R7 1.83059 0.00009 -0.00052 0.00048 -0.00004 1.83054 R8 1.84406 0.00044 0.00121 0.00003 0.00124 1.84530 A1 1.94404 0.00001 0.01248 0.00111 0.01346 1.95750 A2 1.85158 -0.00005 -0.00715 -0.00132 -0.00868 1.84290 A3 1.85722 -0.00006 -0.00477 0.00102 -0.00407 1.85315 A4 1.95911 0.00003 0.00450 -0.00074 0.00389 1.96300 A5 1.97454 0.00001 0.00180 -0.00119 0.00050 1.97503 A6 1.86972 0.00006 -0.00768 0.00120 -0.00678 1.86294 A7 2.14070 0.00054 -0.00804 0.00154 -0.00663 2.13407 A8 1.98524 -0.00071 0.00693 -0.00182 0.00498 1.99022 A9 2.15640 0.00018 0.00136 0.00022 0.00145 2.15785 A10 1.87867 0.00018 0.00094 0.00153 0.00247 1.88114 A11 1.84191 0.00022 -0.00254 0.00131 -0.00122 1.84068 D1 2.78153 0.00012 0.16583 0.00948 0.17539 2.95692 D2 -0.40300 0.00009 0.16269 0.00793 0.17076 -0.23224 D3 -1.36500 0.00013 0.17434 0.00837 0.18245 -1.18255 D4 1.73365 0.00010 0.17121 0.00682 0.17782 1.91147 D5 0.62217 0.00015 0.15947 0.00960 0.16918 0.79135 D6 -2.56236 0.00012 0.15633 0.00805 0.16454 -2.39781 D7 2.99307 0.00012 -0.03307 0.00972 -0.02333 2.96974 D8 0.91964 0.00016 -0.03511 0.01114 -0.02416 0.89548 D9 -1.19890 0.00005 -0.02968 0.01100 -0.01852 -1.21742 D10 -3.11111 -0.00017 0.00848 -0.00377 0.00478 -3.10632 D11 -0.01289 -0.00019 0.00522 -0.00529 -0.00014 -0.01304 Item Value Threshold Converged? Maximum Force 0.000846 0.002500 YES RMS Force 0.000276 0.001667 YES Maximum Displacement 0.251025 0.010000 NO RMS Displacement 0.081616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517990 0.000000 3 O 1.409626 2.430094 0.000000 4 O 2.395469 1.212072 3.557786 0.000000 5 O 2.403330 1.344941 2.614990 2.254752 0.000000 6 H 1.103359 2.102846 2.096049 2.723077 3.015105 7 H 1.099904 2.108188 2.101541 2.598701 3.187737 8 H 1.938915 3.251435 0.968682 4.298723 3.553043 9 H 3.218658 1.860841 3.582882 2.277722 0.976493 6 7 8 9 6 H 0.000000 7 H 1.768114 0.000000 8 H 2.288981 2.408146 0.000000 9 H 3.751978 3.893401 4.521371 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781634 -0.687503 0.079279 2 6 0 -0.613320 -0.094784 -0.004864 3 8 0 1.784689 0.285051 -0.107983 4 8 0 -1.607843 -0.785533 -0.058783 5 8 0 -0.641370 1.248951 0.044691 6 1 0 0.840226 -1.168315 1.070635 7 1 0 0.817104 -1.494792 -0.666922 8 1 0 2.635917 -0.121829 0.111575 9 1 0 -1.586941 1.490904 0.014814 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2310842 4.0811237 2.9848305 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.6303762136 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.277113731 A.U. after 13 cycles Convg = 0.2982D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001410084 RMS 0.000468984 Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 4.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.01303 0.03907 0.05394 0.06598 Eigenvalues --- 0.07915 0.11552 0.14420 0.16038 0.16325 Eigenvalues --- 0.21485 0.22985 0.27655 0.34084 0.34560 Eigenvalues --- 0.36761 0.41289 0.51213 0.52983 0.68804 Eigenvalues --- 0.991421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.48160 0.59740 -0.03432 -0.04468 Cosine: 0.960 > 0.500 Length: 0.977 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01995063 RMS(Int)= 0.00026354 Iteration 2 RMS(Cart)= 0.00026015 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86859 0.00027 -0.00103 0.00239 0.00136 2.86994 R2 2.66381 0.00016 0.00228 -0.00077 0.00151 2.66531 R3 2.08505 -0.00050 0.00009 -0.00090 -0.00081 2.08423 R4 2.07852 0.00029 -0.00094 0.00098 0.00004 2.07856 R5 2.29048 -0.00039 0.00035 -0.00042 -0.00007 2.29042 R6 2.54157 0.00035 -0.00177 0.00121 -0.00056 2.54101 R7 1.83054 -0.00005 -0.00006 0.00002 -0.00004 1.83050 R8 1.84530 -0.00008 -0.00024 0.00070 0.00046 1.84576 A1 1.95750 -0.00141 -0.00579 -0.00159 -0.00739 1.95011 A2 1.84290 0.00053 0.00431 0.00069 0.00500 1.84789 A3 1.85315 0.00059 0.00167 -0.00045 0.00121 1.85436 A4 1.96300 0.00043 -0.00181 0.00218 0.00037 1.96337 A5 1.97503 -0.00005 -0.00041 -0.00123 -0.00165 1.97339 A6 1.86294 0.00001 0.00284 0.00048 0.00333 1.86627 A7 2.13407 0.00034 0.00119 0.00197 0.00315 2.13721 A8 1.99022 -0.00047 -0.00049 -0.00281 -0.00332 1.98691 A9 2.15785 0.00017 -0.00057 0.00122 0.00063 2.15848 A10 1.88114 -0.00031 -0.00151 0.00004 -0.00147 1.87967 A11 1.84068 0.00036 0.00021 0.00110 0.00130 1.84199 D1 2.95692 -0.00068 -0.07127 0.02399 -0.04728 2.90964 D2 -0.23224 0.00027 -0.06812 0.03277 -0.03535 -0.26759 D3 -1.18255 -0.00064 -0.07412 0.02619 -0.04792 -1.23047 D4 1.91147 0.00032 -0.07097 0.03498 -0.03599 1.87548 D5 0.79135 -0.00014 -0.06829 0.02684 -0.04146 0.74989 D6 -2.39781 0.00081 -0.06515 0.03562 -0.02953 -2.42734 D7 2.96974 0.00028 0.00832 0.01069 0.01900 2.98875 D8 0.89548 0.00029 0.00807 0.00941 0.01748 0.91296 D9 -1.21742 -0.00001 0.00599 0.00805 0.01404 -1.20338 D10 -3.10632 -0.00073 -0.00152 -0.01050 -0.01202 -3.11834 D11 -0.01304 0.00024 0.00170 -0.00155 0.00015 -0.01289 Item Value Threshold Converged? Maximum Force 0.001410 0.002500 YES RMS Force 0.000469 0.001667 YES Maximum Displacement 0.060594 0.010000 NO RMS Displacement 0.019957 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518707 0.000000 3 O 1.410423 2.425300 0.000000 4 O 2.398128 1.212036 3.551641 0.000000 5 O 2.401127 1.344645 2.607808 2.254836 0.000000 6 H 1.102930 2.106984 2.096661 2.748104 3.001522 7 H 1.099924 2.109742 2.101138 2.591370 3.194860 8 H 1.938614 3.248936 0.968660 4.297653 3.546061 9 H 3.218387 1.861646 3.574059 2.279324 0.976736 6 7 8 9 6 H 0.000000 7 H 1.769970 0.000000 8 H 2.294233 2.401375 0.000000 9 H 3.748444 3.898689 4.514658 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781952 -0.688434 0.098257 2 6 0 -0.613020 -0.095756 0.002028 3 8 0 1.779018 0.283801 -0.125148 4 8 0 -1.608060 -0.783568 -0.074393 5 8 0 -0.637520 1.247675 0.053614 6 1 0 0.849644 -1.139189 1.102593 7 1 0 0.815830 -1.514947 -0.626700 8 1 0 2.634766 -0.118223 0.085504 9 1 0 -1.581335 1.494239 0.004310 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2161358 4.0889926 2.9934948 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.6833383495 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.277148709 A.U. after 11 cycles Convg = 0.3086D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000610756 RMS 0.000189595 Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00065 0.00954 0.03797 0.05221 0.06644 Eigenvalues --- 0.07964 0.11498 0.14455 0.16018 0.16330 Eigenvalues --- 0.21259 0.23181 0.28033 0.34143 0.34586 Eigenvalues --- 0.36872 0.41199 0.51105 0.52961 0.69147 Eigenvalues --- 0.990831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.66553 -0.42918 -0.19091 -0.00501 0.06824 DIIS coeff's: -0.12236 0.02769 0.04775 -0.06071 -0.00437 DIIS coeff's: 0.00334 Cosine: 0.738 > 0.500 Length: 1.292 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02439517 RMS(Int)= 0.00033057 Iteration 2 RMS(Cart)= 0.00038539 RMS(Int)= 0.00002255 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86994 0.00014 0.00087 0.00043 0.00131 2.87125 R2 2.66531 0.00010 -0.00149 0.00089 -0.00060 2.66471 R3 2.08423 -0.00016 -0.00058 -0.00019 -0.00077 2.08347 R4 2.07856 0.00005 0.00087 -0.00016 0.00070 2.07926 R5 2.29042 -0.00045 -0.00040 -0.00017 -0.00056 2.28985 R6 2.54101 0.00061 0.00058 0.00011 0.00069 2.54170 R7 1.83050 0.00009 0.00002 0.00018 0.00020 1.83070 R8 1.84576 -0.00033 0.00024 -0.00030 -0.00006 1.84570 A1 1.95011 -0.00021 0.00126 0.00031 0.00155 1.95166 A2 1.84789 0.00016 -0.00108 0.00166 0.00054 1.84844 A3 1.85436 0.00010 -0.00018 -0.00083 -0.00106 1.85329 A4 1.96337 0.00002 0.00196 -0.00065 0.00134 1.96471 A5 1.97339 -0.00004 -0.00095 -0.00025 -0.00123 1.97216 A6 1.86627 -0.00000 -0.00109 -0.00014 -0.00126 1.86500 A7 2.13721 0.00007 -0.00078 -0.00063 -0.00141 2.13580 A8 1.98691 0.00000 0.00070 0.00053 0.00122 1.98813 A9 2.15848 -0.00007 0.00031 0.00009 0.00039 2.15887 A10 1.87967 -0.00004 -0.00006 0.00008 0.00002 1.87969 A11 1.84199 0.00017 0.00051 0.00010 0.00061 1.84260 D1 2.90964 -0.00010 0.04184 0.00521 0.04708 2.95672 D2 -0.26759 0.00010 0.04861 0.00513 0.05376 -0.21383 D3 -1.23047 -0.00010 0.04437 0.00568 0.05001 -1.18046 D4 1.87548 0.00010 0.05113 0.00560 0.05669 1.93218 D5 0.74989 0.00001 0.04246 0.00589 0.04836 0.79825 D6 -2.42734 0.00021 0.04922 0.00581 0.05505 -2.37229 D7 2.98875 0.00020 -0.00099 0.01564 0.01466 3.00341 D8 0.91296 0.00013 -0.00174 0.01375 0.01197 0.92493 D9 -1.20338 0.00014 -0.00110 0.01461 0.01353 -1.18984 D10 -3.11834 -0.00021 -0.00494 -0.00238 -0.00733 -3.12567 D11 -0.01289 -0.00001 0.00188 -0.00248 -0.00059 -0.01348 Item Value Threshold Converged? Maximum Force 0.000611 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.066720 0.010000 NO RMS Displacement 0.024393 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519399 0.000000 3 O 1.410105 2.426892 0.000000 4 O 2.397584 1.211738 3.555779 0.000000 5 O 2.402967 1.345010 2.604060 2.255140 0.000000 6 H 1.102524 2.107706 2.096984 2.729210 3.026464 7 H 1.100297 2.109800 2.100319 2.603746 3.180902 8 H 1.938425 3.251207 0.968767 4.299019 3.549577 9 H 3.220227 1.862353 3.572154 2.280478 0.976704 6 7 8 9 6 H 0.000000 7 H 1.769115 0.000000 8 H 2.298826 2.395521 0.000000 9 H 3.768716 3.887612 4.518333 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781295 -0.692095 0.077277 2 6 0 -0.613983 -0.095411 0.001514 3 8 0 1.780411 0.286790 -0.101470 4 8 0 -1.610734 -0.781807 -0.058962 5 8 0 -0.635092 1.248773 0.043648 6 1 0 0.845186 -1.187383 1.060215 7 1 0 0.816866 -1.486486 -0.683203 8 1 0 2.636055 -0.128768 0.082092 9 1 0 -1.578663 1.497620 0.002418 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2315422 4.0898875 2.9884398 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.6676806181 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.277165800 A.U. after 11 cycles Convg = 0.9296D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000326443 RMS 0.000132424 Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 1.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00616 0.04023 0.05562 0.06689 Eigenvalues --- 0.07964 0.11576 0.14481 0.16046 0.16406 Eigenvalues --- 0.21609 0.23384 0.28190 0.34260 0.34779 Eigenvalues --- 0.38399 0.42679 0.50634 0.52064 0.69769 Eigenvalues --- 0.994911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.37876 -0.82049 -0.53193 -0.12666 0.28452 DIIS coeff's: -0.12515 -0.25380 0.14182 0.05199 0.00734 DIIS coeff's: -0.00592 -0.00049 Cosine: 0.854 > 0.500 Length: 1.460 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03658160 RMS(Int)= 0.00086436 Iteration 2 RMS(Cart)= 0.00085163 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87125 -0.00024 0.00114 -0.00077 0.00037 2.87162 R2 2.66471 0.00016 0.00009 0.00012 0.00021 2.66492 R3 2.08347 -0.00007 -0.00098 -0.00013 -0.00111 2.08236 R4 2.07926 0.00003 0.00107 -0.00007 0.00100 2.08026 R5 2.28985 -0.00005 -0.00040 0.00008 -0.00032 2.28953 R6 2.54170 0.00017 -0.00003 -0.00006 -0.00008 2.54162 R7 1.83070 0.00000 0.00015 0.00008 0.00023 1.83093 R8 1.84570 -0.00033 -0.00085 0.00017 -0.00068 1.84502 A1 1.95166 -0.00032 0.00088 -0.00070 0.00018 1.95183 A2 1.84844 0.00013 0.00206 -0.00038 0.00167 1.85010 A3 1.85329 0.00009 -0.00119 -0.00048 -0.00166 1.85163 A4 1.96471 0.00005 0.00206 -0.00042 0.00162 1.96633 A5 1.97216 0.00005 -0.00239 0.00117 -0.00121 1.97095 A6 1.86500 0.00002 -0.00138 0.00076 -0.00063 1.86438 A7 2.13580 0.00009 -0.00195 -0.00004 -0.00202 2.13378 A8 1.98813 -0.00006 0.00165 0.00009 0.00172 1.98984 A9 2.15887 -0.00002 0.00065 -0.00006 0.00056 2.15943 A10 1.87969 -0.00011 -0.00104 -0.00015 -0.00119 1.87851 A11 1.84260 0.00001 -0.00000 0.00033 0.00033 1.84293 D1 2.95672 -0.00008 0.06369 0.00573 0.06941 3.02613 D2 -0.21383 0.00009 0.07631 0.00541 0.08170 -0.13213 D3 -1.18046 -0.00011 0.06807 0.00455 0.07262 -1.10784 D4 1.93218 0.00005 0.08069 0.00422 0.08492 2.01709 D5 0.79825 0.00000 0.06688 0.00504 0.07192 0.87018 D6 -2.37229 0.00016 0.07950 0.00471 0.08421 -2.28808 D7 3.00341 0.00017 0.02373 0.01508 0.03881 3.04222 D8 0.92493 0.00019 0.01908 0.01635 0.03543 0.96035 D9 -1.18984 0.00009 0.02116 0.01478 0.03594 -1.15391 D10 -3.12567 -0.00011 -0.01257 0.00117 -0.01140 -3.13707 D11 -0.01348 0.00006 0.00022 0.00084 0.00105 -0.01242 Item Value Threshold Converged? Maximum Force 0.000326 0.002500 YES RMS Force 0.000132 0.001667 YES Maximum Displacement 0.092137 0.010000 NO RMS Displacement 0.036563 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519595 0.000000 3 O 1.410217 2.427291 0.000000 4 O 2.396308 1.211569 3.559178 0.000000 5 O 2.404433 1.344965 2.597933 2.255291 0.000000 6 H 1.101936 2.108724 2.097731 2.702473 3.061823 7 H 1.100826 2.109087 2.100008 2.622716 3.156377 8 H 1.937814 3.253003 0.968889 4.299163 3.554101 9 H 3.221141 1.862279 3.567790 2.281111 0.976344 6 7 8 9 6 H 0.000000 7 H 1.768656 0.000000 8 H 2.310761 2.381172 0.000000 9 H 3.797002 3.867112 4.522479 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780003 -0.696546 0.046989 2 6 0 -0.614622 -0.094778 0.001571 3 8 0 1.780981 0.290544 -0.064408 4 8 0 -1.613416 -0.779517 -0.036391 5 8 0 -0.631591 1.249820 0.028018 6 1 0 0.838828 -1.255837 0.994616 7 1 0 0.818260 -1.439567 -0.764351 8 1 0 2.637436 -0.144428 0.062202 9 1 0 -1.574608 1.500998 -0.001582 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2492250 4.0943534 2.9848352 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.6835127443 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.277187855 A.U. after 12 cycles Convg = 0.3861D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000337095 RMS 0.000107296 Step number 13 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00471 0.04173 0.06131 0.06775 Eigenvalues --- 0.08010 0.11561 0.14483 0.16104 0.16396 Eigenvalues --- 0.21609 0.23939 0.28392 0.34269 0.34924 Eigenvalues --- 0.38416 0.43293 0.51103 0.53178 0.69404 Eigenvalues --- 1.008341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.54073 -2.57171 1.36528 -0.04304 -0.51734 DIIS coeff's: 0.32566 -0.17394 -0.23020 0.20106 0.20419 DIIS coeff's: -0.10942 0.00881 -0.00007 Cosine: 0.748 > 0.500 Length: 2.634 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03294985 RMS(Int)= 0.00105540 Iteration 2 RMS(Cart)= 0.00089897 RMS(Int)= 0.00003258 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00003255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87162 -0.00034 0.00037 -0.00034 0.00003 2.87165 R2 2.66492 0.00006 0.00104 -0.00023 0.00082 2.66574 R3 2.08236 0.00004 -0.00134 0.00018 -0.00116 2.08119 R4 2.08026 -0.00001 0.00124 -0.00033 0.00091 2.08117 R5 2.28953 0.00027 -0.00035 0.00035 0.00000 2.28954 R6 2.54162 0.00001 0.00016 -0.00005 0.00011 2.54172 R7 1.83093 -0.00003 0.00034 -0.00013 0.00021 1.83115 R8 1.84502 -0.00000 -0.00056 0.00038 -0.00018 1.84484 A1 1.95183 -0.00013 -0.00264 0.00024 -0.00236 1.94947 A2 1.85010 0.00001 0.00212 0.00087 0.00306 1.85317 A3 1.85163 0.00007 -0.00063 0.00011 -0.00045 1.85118 A4 1.96633 0.00004 0.00142 0.00026 0.00167 1.96800 A5 1.97095 -0.00000 -0.00155 -0.00094 -0.00248 1.96847 A6 1.86438 0.00002 0.00127 -0.00048 0.00087 1.86525 A7 2.13378 0.00020 -0.00030 0.00091 0.00059 2.13437 A8 1.98984 -0.00013 -0.00001 -0.00031 -0.00033 1.98951 A9 2.15943 -0.00007 0.00050 -0.00060 -0.00012 2.15931 A10 1.87851 -0.00001 -0.00159 0.00059 -0.00100 1.87750 A11 1.84293 -0.00005 0.00038 0.00010 0.00049 1.84341 D1 3.02613 -0.00001 0.05392 0.00220 0.05611 3.08224 D2 -0.13213 0.00003 0.06995 0.00227 0.07220 -0.05993 D3 -1.10784 -0.00004 0.05547 0.00325 0.05878 -1.04906 D4 2.01709 -0.00000 0.07150 0.00332 0.07487 2.09196 D5 0.87018 0.00002 0.05781 0.00314 0.06091 0.93109 D6 -2.28808 0.00006 0.07384 0.00321 0.07700 -2.21108 D7 3.04222 0.00010 0.05118 0.01057 0.06174 3.10396 D8 0.96035 0.00015 0.04916 0.00909 0.05830 1.01866 D9 -1.15391 0.00010 0.04757 0.01022 0.05775 -1.09615 D10 -3.13707 0.00006 -0.01475 0.00301 -0.01176 3.13435 D11 -0.01242 0.00010 0.00148 0.00309 0.00459 -0.00783 Item Value Threshold Converged? Maximum Force 0.000337 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.068814 0.010000 NO RMS Displacement 0.032950 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519610 0.000000 3 O 1.410648 2.425716 0.000000 4 O 2.396706 1.211570 3.560097 0.000000 5 O 2.404232 1.345021 2.590385 2.255268 0.000000 6 H 1.101321 2.110629 2.098765 2.684613 3.091237 7 H 1.101310 2.109106 2.099078 2.642670 3.131554 8 H 1.937601 3.253307 0.969001 4.299622 3.554101 9 H 3.221156 1.862589 3.561426 2.281463 0.976249 6 7 8 9 6 H 0.000000 7 H 1.769124 0.000000 8 H 2.331160 2.358539 0.000000 9 H 3.821891 3.847022 4.522441 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778848 -0.700362 0.023095 2 6 0 -0.614789 -0.094878 0.003578 3 8 0 1.779569 0.292435 -0.030193 4 8 0 -1.616290 -0.776351 -0.018628 5 8 0 -0.626906 1.250048 0.013934 6 1 0 0.834562 -1.312831 0.936706 7 1 0 0.821313 -1.395003 -0.830459 8 1 0 2.637932 -0.154381 0.020104 9 1 0 -1.569147 1.504597 -0.007291 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2626157 4.0997585 2.9851602 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.7145444133 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.277200813 A.U. after 12 cycles Convg = 0.4157D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000422532 RMS 0.000171623 Step number 14 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00414 0.04146 0.06389 0.06989 Eigenvalues --- 0.08172 0.11582 0.14455 0.16131 0.16397 Eigenvalues --- 0.21668 0.24933 0.28364 0.34278 0.35174 Eigenvalues --- 0.38309 0.42914 0.51144 0.53839 0.69321 Eigenvalues --- 1.009031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.07246 -1.11468 -1.10339 0.27440 0.94448 DIIS coeff's: 0.05492 -0.18033 0.04147 0.19514 -0.12533 DIIS coeff's: -0.04985 -0.01172 0.00241 Cosine: 0.701 > 0.500 Length: 4.619 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03369151 RMS(Int)= 0.00072209 Iteration 2 RMS(Cart)= 0.00068988 RMS(Int)= 0.00004621 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87165 -0.00030 -0.00198 0.00032 -0.00166 2.86999 R2 2.66574 -0.00009 -0.00087 -0.00025 -0.00112 2.66462 R3 2.08119 0.00022 0.00012 0.00012 0.00024 2.08144 R4 2.08117 -0.00012 0.00044 0.00001 0.00044 2.08162 R5 2.28954 0.00026 0.00066 -0.00010 0.00056 2.29009 R6 2.54172 -0.00011 -0.00022 -0.00010 -0.00032 2.54140 R7 1.83115 -0.00006 0.00003 -0.00026 -0.00023 1.83091 R8 1.84484 0.00006 0.00033 -0.00012 0.00021 1.84505 A1 1.94947 0.00042 0.00413 0.00015 0.00428 1.95375 A2 1.85317 -0.00021 -0.00311 -0.00019 -0.00334 1.84983 A3 1.85118 -0.00017 -0.00099 0.00044 -0.00056 1.85062 A4 1.96800 -0.00013 0.00087 0.00010 0.00098 1.96898 A5 1.96847 0.00004 0.00029 -0.00013 0.00017 1.96864 A6 1.86525 0.00001 -0.00164 -0.00038 -0.00205 1.86320 A7 2.13437 -0.00005 -0.00192 -0.00018 -0.00197 2.13240 A8 1.98951 0.00008 0.00218 -0.00023 0.00208 1.99159 A9 2.15931 -0.00003 -0.00067 0.00042 -0.00012 2.15919 A10 1.87750 0.00007 0.00077 -0.00047 0.00030 1.87780 A11 1.84341 -0.00017 -0.00117 -0.00018 -0.00136 1.84206 D1 3.08224 0.00026 0.07517 0.00020 0.07538 -3.12557 D2 -0.05993 -0.00006 0.07518 0.00023 0.07541 0.01548 D3 -1.04906 0.00022 0.07669 0.00029 0.07696 -0.97209 D4 2.09196 -0.00010 0.07670 0.00033 0.07699 2.16895 D5 0.93109 0.00006 0.07294 -0.00002 0.07294 1.00403 D6 -2.21108 -0.00026 0.07294 0.00001 0.07297 -2.13811 D7 3.10396 -0.00002 0.02655 0.00113 0.02772 3.13168 D8 1.01866 0.00004 0.02714 0.00119 0.02830 1.04696 D9 -1.09615 0.00010 0.02843 0.00171 0.03015 -1.06600 D10 3.13435 0.00033 0.00660 0.00067 0.00725 -3.14159 D11 -0.00783 0.00000 0.00656 0.00070 0.00728 -0.00055 Item Value Threshold Converged? Maximum Force 0.000423 0.002500 YES RMS Force 0.000172 0.001667 YES Maximum Displacement 0.086894 0.010000 NO RMS Displacement 0.033679 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518732 0.000000 3 O 1.410056 2.428006 0.000000 4 O 2.394881 1.211865 3.561879 0.000000 5 O 2.404957 1.344853 2.596294 2.255304 0.000000 6 H 1.101449 2.107416 2.099014 2.652829 3.116991 7 H 1.101544 2.108090 2.098860 2.664497 3.106814 8 H 1.937193 3.254842 0.968878 4.299025 3.561137 9 H 3.220763 1.861602 3.567642 2.280081 0.976360 6 7 8 9 6 H 0.000000 7 H 1.768068 0.000000 8 H 2.341442 2.347852 0.000000 9 H 3.836332 3.829327 4.529123 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779135 -0.697655 0.007265 2 6 0 0.614591 -0.094300 0.001119 3 8 0 -1.782284 0.293187 -0.006210 4 8 0 1.614322 -0.779216 -0.005691 5 8 0 0.631075 1.250449 0.003246 6 1 0 -0.825143 -1.363919 -0.868614 7 1 0 -0.827746 -1.342077 0.899317 8 1 0 -2.639603 -0.158156 -0.010581 9 1 0 1.574857 1.500519 -0.001182 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2634389 4.0954228 2.9818236 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.6920999585 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) 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) = -304.277207862 A.U. after 15 cycles Convg = 0.4235D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000422672 RMS 0.000123323 Step number 15 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.85D+00 RLast= 1.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00374 0.03655 0.05318 0.06627 Eigenvalues --- 0.08049 0.11568 0.14460 0.16022 0.16409 Eigenvalues --- 0.21721 0.24789 0.28190 0.34217 0.34698 Eigenvalues --- 0.37602 0.41971 0.50899 0.52137 0.69322 Eigenvalues --- 0.994041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.451 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.72071 0.91417 -0.85360 -0.04359 0.03999 DIIS coeff's: 0.22232 Cosine: 0.601 > 0.500 Length: 1.547 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00413418 RMS(Int)= 0.00003649 Iteration 2 RMS(Cart)= 0.00003349 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001395 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86999 -0.00003 -0.00024 0.00017 -0.00007 2.86992 R2 2.66462 0.00005 0.00061 -0.00016 0.00045 2.66507 R3 2.08144 -0.00004 -0.00018 0.00005 -0.00013 2.08131 R4 2.08162 0.00006 0.00004 0.00003 0.00008 2.08170 R5 2.29009 -0.00008 0.00008 -0.00019 -0.00011 2.28998 R6 2.54140 -0.00002 0.00012 0.00005 0.00017 2.54157 R7 1.83091 0.00002 0.00010 -0.00005 0.00006 1.83097 R8 1.84505 0.00001 -0.00011 0.00007 -0.00004 1.84501 A1 1.95375 -0.00042 -0.00150 -0.00049 -0.00199 1.95177 A2 1.84983 0.00015 0.00126 -0.00003 0.00123 1.85106 A3 1.85062 0.00012 0.00024 -0.00008 0.00017 1.85079 A4 1.96898 0.00011 -0.00000 0.00010 0.00009 1.96907 A5 1.96864 0.00005 -0.00067 0.00043 -0.00023 1.96841 A6 1.86320 0.00001 0.00086 0.00007 0.00092 1.86412 A7 2.13240 0.00025 0.00104 0.00019 0.00127 2.13367 A8 1.99159 -0.00026 -0.00075 -0.00041 -0.00112 1.99047 A9 2.15919 0.00001 -0.00041 0.00022 -0.00015 2.15904 A10 1.87780 -0.00001 -0.00014 0.00001 -0.00013 1.87768 A11 1.84206 0.00009 0.00017 0.00017 0.00033 1.84239 D1 -3.12557 -0.00011 -0.00245 0.00129 -0.00117 -3.12673 D2 0.01548 0.00002 0.00066 0.00095 0.00161 0.01708 D3 -0.97209 -0.00013 -0.00253 0.00109 -0.00144 -0.97353 D4 2.16895 0.00000 0.00058 0.00075 0.00133 2.17028 D5 1.00403 0.00000 -0.00090 0.00112 0.00022 1.00425 D6 -2.13811 0.00013 0.00221 0.00077 0.00299 -2.13512 D7 3.13168 0.00005 0.01490 0.00035 0.01525 -3.13626 D8 1.04696 0.00008 0.01434 0.00067 0.01501 1.06197 D9 -1.06600 -0.00006 0.01371 0.00019 0.01390 -1.05211 D10 -3.14159 -0.00006 -0.00241 0.00083 -0.00157 3.14003 D11 -0.00055 0.00007 0.00077 0.00048 0.00125 0.00070 Item Value Threshold Converged? Maximum Force 0.000423 0.002500 YES RMS Force 0.000123 0.001667 YES Maximum Displacement 0.013356 0.010000 NO RMS Displacement 0.004143 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518696 0.000000 3 O 1.410293 2.426541 0.000000 4 O 2.395622 1.211806 3.561178 0.000000 5 O 2.404132 1.344942 2.592446 2.255242 0.000000 6 H 1.101380 2.108274 2.099229 2.655434 3.117543 7 H 1.101586 2.108218 2.098943 2.665738 3.105252 8 H 1.937337 3.253812 0.968907 4.299297 3.557377 9 H 3.220353 1.861889 3.563921 2.280296 0.976339 6 7 8 9 6 H 0.000000 7 H 1.768654 0.000000 8 H 2.346825 2.342970 0.000000 9 H 3.837810 3.828261 4.525608 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778576 -0.699285 0.006497 2 6 0 0.614519 -0.094568 0.000150 3 8 0 -1.780904 0.292715 -0.007671 4 8 0 1.615751 -0.777198 -0.004976 5 8 0 0.628179 1.250300 0.003494 6 1 0 -0.825205 -1.366158 -0.868799 7 1 0 -0.827306 -1.342187 0.899691 8 1 0 -2.638679 -0.157736 0.002187 9 1 0 1.571334 1.502660 0.000267 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2674066 4.0984275 2.9837851 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.7168523109 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) SCF Done: E(RB+HF-LYP) = -304.277209668 A.U. after 9 cycles Convg = 0.4385D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000080535 RMS 0.000019233 Step number 16 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.16D-01 RLast= 2.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00345 0.03299 0.05156 0.06636 Eigenvalues --- 0.08128 0.11572 0.14448 0.15990 0.16405 Eigenvalues --- 0.21762 0.26297 0.28485 0.34193 0.34693 Eigenvalues --- 0.37824 0.41912 0.50383 0.51731 0.69154 Eigenvalues --- 0.991801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.34200 -0.23889 -0.37113 0.11651 0.55603 DIIS coeff's: -0.29427 -0.13693 -0.00407 0.04732 -0.03032 DIIS coeff's: -0.03000 0.02393 0.01981 Cosine: 0.634 > 0.500 Length: 5.474 GDIIS step was calculated using 13 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00724804 RMS(Int)= 0.00003118 Iteration 2 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86992 0.00008 0.00030 0.00005 0.00035 2.87027 R2 2.66507 -0.00001 0.00014 -0.00002 0.00012 2.66519 R3 2.08131 -0.00000 0.00009 -0.00003 0.00006 2.08136 R4 2.08170 -0.00000 -0.00015 -0.00002 -0.00018 2.08152 R5 2.28998 -0.00002 -0.00011 0.00003 -0.00008 2.28990 R6 2.54157 -0.00004 -0.00003 0.00000 -0.00003 2.54154 R7 1.83097 0.00001 -0.00002 0.00003 0.00001 1.83098 R8 1.84501 0.00001 0.00007 -0.00003 0.00004 1.84505 A1 1.95177 0.00000 -0.00064 -0.00000 -0.00064 1.95113 A2 1.85106 0.00001 0.00035 0.00007 0.00043 1.85149 A3 1.85079 0.00001 0.00032 -0.00004 0.00029 1.85108 A4 1.96907 -0.00000 -0.00030 -0.00005 -0.00035 1.96872 A5 1.96841 -0.00001 0.00004 0.00002 0.00006 1.96847 A6 1.86412 -0.00001 0.00030 -0.00000 0.00031 1.86443 A7 2.13367 0.00001 0.00053 -0.00002 0.00049 2.13416 A8 1.99047 -0.00002 -0.00048 -0.00002 -0.00051 1.98996 A9 2.15904 0.00001 -0.00000 0.00004 0.00002 2.15907 A10 1.87768 0.00002 0.00011 0.00003 0.00014 1.87781 A11 1.84239 0.00001 0.00017 0.00001 0.00017 1.84256 D1 -3.12673 -0.00000 -0.01510 -0.00002 -0.01512 3.14134 D2 0.01708 -0.00001 -0.01613 -0.00000 -0.01614 0.00094 D3 -0.97353 -0.00000 -0.01564 -0.00003 -0.01565 -0.98919 D4 2.17028 -0.00000 -0.01667 -0.00001 -0.01668 2.15361 D5 1.00425 0.00000 -0.01497 -0.00002 -0.01499 0.98925 D6 -2.13512 -0.00000 -0.01601 -0.00000 -0.01602 -2.15114 D7 -3.13626 -0.00000 -0.00451 0.00006 -0.00445 -3.14072 D8 1.06197 -0.00001 -0.00433 0.00001 -0.00431 1.05766 D9 -1.05211 0.00000 -0.00452 0.00003 -0.00449 -1.05660 D10 3.14003 0.00001 0.00048 0.00010 0.00058 3.14061 D11 0.00070 0.00001 -0.00057 0.00011 -0.00046 0.00024 Item Value Threshold Converged? Maximum Force 0.000081 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.018471 0.010000 NO RMS Displacement 0.007248 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518881 0.000000 3 O 1.410356 2.426226 0.000000 4 O 2.396075 1.211765 3.561137 0.000000 5 O 2.403881 1.344927 2.591098 2.255206 0.000000 6 H 1.101410 2.108785 2.099067 2.661718 3.111873 7 H 1.101493 2.108532 2.098964 2.661398 3.110812 8 H 1.937489 3.253729 0.968914 4.299662 3.556154 9 H 3.220353 1.862008 3.562678 2.280448 0.976358 6 7 8 9 6 H 0.000000 7 H 1.768804 0.000000 8 H 2.345216 2.344695 0.000000 9 H 3.834020 3.832707 4.524515 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778460 -0.699900 0.000099 2 6 0 0.614625 -0.094660 -0.000413 3 8 0 -1.780498 0.292583 -0.000237 4 8 0 1.616392 -0.776449 0.000032 5 8 0 0.627144 1.250209 0.000079 6 1 0 -0.826675 -1.355374 -0.883718 7 1 0 -0.826186 -1.353971 0.885086 8 1 0 -2.638496 -0.157565 0.000926 9 1 0 1.570067 1.503528 0.000597 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2694808 4.0990174 2.9842051 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.7218639538 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) SCF Done: E(RB+HF-LYP) = -304.277209643 A.U. after 9 cycles Convg = 0.5258D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000127553 RMS 0.000040452 Step number 17 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.60D-01 RLast= 3.94D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00024 0.00282 0.03103 0.05139 0.06644 Eigenvalues --- 0.08292 0.11691 0.14441 0.15968 0.16447 Eigenvalues --- 0.21700 0.27669 0.30367 0.34365 0.34937 Eigenvalues --- 0.37758 0.42251 0.49881 0.51674 0.69202 Eigenvalues --- 0.988641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.75102 0.13563 0.18582 -0.12508 0.07643 DIIS coeff's: 0.01386 -0.01973 -0.03134 0.01251 -0.00468 DIIS coeff's: 0.00614 -0.00733 0.00675 Cosine: 0.723 > 0.500 Length: 1.131 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00227713 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87027 0.00001 -0.00009 0.00003 -0.00006 2.87021 R2 2.66519 -0.00003 -0.00011 -0.00000 -0.00011 2.66508 R3 2.08136 0.00003 0.00000 0.00002 0.00002 2.08138 R4 2.08152 -0.00001 0.00003 0.00002 0.00005 2.08157 R5 2.28990 0.00001 0.00003 0.00000 0.00003 2.28993 R6 2.54154 -0.00002 -0.00001 -0.00003 -0.00004 2.54150 R7 1.83098 0.00000 -0.00002 0.00003 0.00000 1.83099 R8 1.84505 -0.00001 0.00003 -0.00003 -0.00000 1.84505 A1 1.95113 0.00013 0.00041 0.00002 0.00043 1.95156 A2 1.85149 -0.00005 -0.00029 -0.00002 -0.00030 1.85119 A3 1.85108 -0.00004 -0.00008 -0.00004 -0.00012 1.85096 A4 1.96872 -0.00003 0.00007 0.00006 0.00013 1.96885 A5 1.96847 -0.00001 0.00003 0.00002 0.00005 1.96852 A6 1.86443 -0.00001 -0.00020 -0.00004 -0.00024 1.86419 A7 2.13416 -0.00009 -0.00030 0.00000 -0.00030 2.13385 A8 1.98996 0.00009 0.00030 -0.00002 0.00028 1.99024 A9 2.15907 0.00000 0.00002 0.00002 0.00003 2.15909 A10 1.87781 -0.00001 -0.00005 0.00000 -0.00005 1.87777 A11 1.84256 -0.00002 -0.00011 0.00007 -0.00004 1.84252 D1 3.14134 0.00004 0.00510 -0.00008 0.00501 -3.13684 D2 0.00094 -0.00001 0.00499 -0.00008 0.00491 0.00586 D3 -0.98919 0.00005 0.00524 -0.00001 0.00523 -0.98395 D4 2.15361 -0.00000 0.00514 -0.00001 0.00513 2.15874 D5 0.98925 -0.00000 0.00486 -0.00009 0.00477 0.99403 D6 -2.15114 -0.00005 0.00476 -0.00008 0.00468 -2.14646 D7 -3.14072 -0.00001 0.00067 0.00009 0.00075 -3.13996 D8 1.05766 -0.00002 0.00069 0.00006 0.00075 1.05841 D9 -1.05660 0.00002 0.00087 0.00006 0.00093 -1.05567 D10 3.14061 0.00003 0.00024 0.00003 0.00027 3.14088 D11 0.00024 -0.00002 0.00014 0.00003 0.00017 0.00041 Item Value Threshold Converged? Maximum Force 0.000128 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.006001 0.010000 YES RMS Displacement 0.002277 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4104 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1014 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1015 -DE/DX = 0.0 ! ! R5 R(2,4) 1.2118 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3449 -DE/DX = 0.0 ! ! R7 R(3,8) 0.9689 -DE/DX = 0.0 ! ! R8 R(5,9) 0.9764 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.7914 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 106.0826 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 106.0591 -DE/DX = 0.0 ! ! A4 A(3,1,6) 112.7991 -DE/DX = 0.0 ! ! A5 A(3,1,7) 112.785 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.824 -DE/DX = 0.0 ! ! A7 A(1,2,4) 122.2783 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 114.0164 -DE/DX = 0.0001 ! ! A9 A(4,2,5) 123.7053 -DE/DX = 0.0 ! ! A10 A(1,3,8) 107.5907 -DE/DX = 0.0 ! ! A11 A(2,5,9) 105.5709 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -180.0146 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0541 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -56.6761 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 123.3925 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 56.68 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -123.2513 -DE/DX = -0.0001 ! ! D7 D(2,1,3,8) -179.9498 -DE/DX = 0.0 ! ! D8 D(6,1,3,8) 60.5992 -DE/DX = 0.0 ! ! D9 D(7,1,3,8) -60.5389 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) 179.9438 -DE/DX = 0.0 ! ! D11 D(4,2,5,9) 0.0136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518881 0.000000 3 O 1.410356 2.426226 0.000000 4 O 2.396075 1.211765 3.561137 0.000000 5 O 2.403881 1.344927 2.591098 2.255206 0.000000 6 H 1.101410 2.108785 2.099067 2.661718 3.111873 7 H 1.101493 2.108532 2.098964 2.661398 3.110812 8 H 1.937489 3.253729 0.968914 4.299662 3.556154 9 H 3.220353 1.862008 3.562678 2.280448 0.976358 6 7 8 9 6 H 0.000000 7 H 1.768804 0.000000 8 H 2.345216 2.344695 0.000000 9 H 3.834020 3.832707 4.524515 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778460 -0.699900 0.000099 2 6 0 0.614625 -0.094660 -0.000413 3 8 0 -1.780498 0.292583 -0.000237 4 8 0 1.616392 -0.776449 0.000032 5 8 0 0.627144 1.250209 0.000079 6 1 0 -0.826675 -1.355374 -0.883718 7 1 0 -0.826186 -1.353971 0.885086 8 1 0 -2.638496 -0.157565 0.000926 9 1 0 1.570067 1.503528 0.000597 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2694808 4.0990174 2.9842051 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19984 -19.15960 -19.13920 -10.32460 -10.25662 Alpha occ. eigenvalues -- -1.11007 -1.03421 -1.01713 -0.74087 -0.61507 Alpha occ. eigenvalues -- -0.52906 -0.48830 -0.48596 -0.47461 -0.41516 Alpha occ. eigenvalues -- -0.39481 -0.36019 -0.32116 -0.28187 -0.27828 Alpha virt. eigenvalues -- 0.00863 0.05469 0.08376 0.12334 0.17275 Alpha virt. eigenvalues -- 0.18103 0.24105 0.29755 0.37004 0.53629 Alpha virt. eigenvalues -- 0.53945 0.57191 0.58956 0.67106 0.67450 Alpha virt. eigenvalues -- 0.73884 0.77771 0.79499 0.81264 0.84147 Alpha virt. eigenvalues -- 0.90573 0.91121 0.92288 0.95973 0.98454 Alpha virt. eigenvalues -- 1.03372 1.07558 1.07878 1.16074 1.32254 Alpha virt. eigenvalues -- 1.37783 1.41447 1.49373 1.52214 1.57435 Alpha virt. eigenvalues -- 1.69306 1.72999 1.74888 1.77871 1.78570 Alpha virt. eigenvalues -- 1.84540 1.89378 1.90940 1.98809 2.06534 Alpha virt. eigenvalues -- 2.12324 2.15008 2.30635 2.35420 2.42824 Alpha virt. eigenvalues -- 2.44525 2.52378 2.66016 2.68956 2.76731 Alpha virt. eigenvalues -- 2.86964 2.98927 3.10411 3.69733 3.90802 Alpha virt. eigenvalues -- 4.08931 4.13833 4.49061 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.115965 2 C 0.564258 3 O -0.594548 4 O -0.462623 5 O -0.534849 6 H 0.165919 7 H 0.165926 8 H 0.401439 9 H 0.410444 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.215879 2 C 0.564258 3 O -0.193110 4 O -0.462623 5 O -0.124404 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 398.4427 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6047 Y= -0.4145 Z= 0.0027 Tot= 1.6574 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C2H4O3\MILO\16-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\glycolate_3460\\0,1\C,0.9990768155,0.3 070332332,-0.058614417\C,-0.5041662801,0.2469166916,-0.2675309657\O,1. 4526302315,-0.7300224254,0.7827591912\O,-1.0941052881,1.0489772526,-0. 9582154853\O,-1.1066889364,-0.7663554987,0.3798293461\H,1.4485392772,0 .2688259994,-1.0634168306\H,1.2104692799,1.3089454028,0.3473075231\H,2 .4123859835,-0.6339732486,0.8746211258\H,-2.0555458091,-0.6882923309,0 .1633760624\\Version=IA64L-G03RevC.02\State=1-A\HF=-304.2772096\RMSD=5 .258e-09\RMSF=4.167e-05\Dipole=0.6322606,-0.056358,0.1492218\PG=C01 [X (C2H4O3)]\\@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 2 minutes 28.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 16:31:45 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31280.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32119. 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 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- glycolate_3460 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.9990768155,0.3070332332,-0.058614417 C,0,-0.5041662801,0.2469166916,-0.2675309657 O,0,1.4526302315,-0.7300224254,0.7827591912 O,0,-1.0941052881,1.0489772526,-0.9582154853 O,0,-1.1066889364,-0.7663554987,0.3798293461 H,0,1.4485392772,0.2688259994,-1.0634168306 H,0,1.2104692799,1.3089454028,0.3473075231 H,0,2.4123859835,-0.6339732486,0.8746211258 H,0,-2.0555458091,-0.6882923309,0.1633760624 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518881 0.000000 3 O 1.410356 2.426226 0.000000 4 O 2.396075 1.211765 3.561137 0.000000 5 O 2.403881 1.344927 2.591098 2.255206 0.000000 6 H 1.101410 2.108785 2.099067 2.661718 3.111873 7 H 1.101493 2.108532 2.098964 2.661398 3.110812 8 H 1.937489 3.253729 0.968914 4.299662 3.556154 9 H 3.220353 1.862008 3.562678 2.280448 0.976358 6 7 8 9 6 H 0.000000 7 H 1.768804 0.000000 8 H 2.345216 2.344695 0.000000 9 H 3.834020 3.832707 4.524515 0.000000 Framework group C1[X(C2H4O3)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778460 -0.699900 0.000099 2 6 0 0.614625 -0.094660 -0.000413 3 8 0 -1.780498 0.292583 -0.000237 4 8 0 1.616392 -0.776449 0.000032 5 8 0 0.627144 1.250209 0.000079 6 1 0 -0.826675 -1.355374 -0.883718 7 1 0 -0.826186 -1.353971 0.885086 8 1 0 -2.638496 -0.157565 0.000926 9 1 0 1.570067 1.503528 0.000597 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2694808 4.0990174 2.9842051 65 basis functions, 99 primitive gaussians, 65 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.7218639538 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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) 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) SCF Done: E(RPBE+HF-PBE) = -302.290604874 A.U. after 11 cycles Convg = 0.7991D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 65 NOA= 20 NOB= 20 NVA= 45 NVB= 45 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 147.3647 Anisotropy = 50.6656 XX= 169.8400 YX= -23.4149 ZX= 0.0120 XY= -17.2311 YY= 144.5967 ZY= -0.0013 XZ= 0.0084 YZ= -0.0047 ZZ= 127.6573 Eigenvalues: 127.6573 133.2949 181.1417 2 C Isotropic = 52.1290 Anisotropy = 87.1181 XX= 51.7839 YX= -34.5694 ZX= -0.0097 XY= -67.5720 YY= -5.6047 ZY= -0.0331 XZ= -0.0229 YZ= -0.0256 ZZ= 110.2077 Eigenvalues: -35.4901 81.6693 110.2077 3 O Isotropic = 330.7028 Anisotropy = 112.1282 XX= 375.8587 YX= 29.0682 ZX= -0.0650 XY= 75.2175 YY= 313.5889 ZY= -0.0691 XZ= -0.0449 YZ= -0.0564 ZZ= 302.6607 Eigenvalues: 283.9927 302.6607 405.4549 4 O Isotropic = -51.8051 Anisotropy = 539.0078 XX= -223.4863 YX= 65.2499 ZX= -0.1210 XY= 17.5619 YY= -239.4625 ZY= -0.0370 XZ= -0.1944 YZ= -0.0199 ZZ= 307.5333 Eigenvalues: -273.6438 -189.3050 307.5334 5 O Isotropic = 150.2075 Anisotropy = 158.2821 XX= -5.6367 YX= -41.3612 ZX= -0.0601 XY= 87.3599 YY= 253.7050 ZY= 0.0745 XZ= -0.0531 YZ= -0.0052 ZZ= 202.5542 Eigenvalues: -7.6606 202.5542 255.7289 6 H Isotropic = 27.5231 Anisotropy = 7.0788 XX= 27.1684 YX= -1.3774 ZX= -0.5303 XY= -1.5395 YY= 28.6804 ZY= 4.3831 XZ= 1.1726 YZ= 4.1176 ZZ= 26.7206 Eigenvalues: 23.0078 27.3193 32.2424 7 H Isotropic = 27.5216 Anisotropy = 7.0807 XX= 27.1671 YX= -1.3789 ZX= 0.5316 XY= -1.5426 YY= 28.6667 ZY= -4.3865 XZ= -1.1723 YZ= -4.1222 ZZ= 26.7310 Eigenvalues: 23.0039 27.3188 32.2421 8 H Isotropic = 32.8943 Anisotropy = 20.2666 XX= 44.7308 YX= 5.0488 ZX= -0.0219 XY= 5.1237 YY= 30.9557 ZY= -0.0120 XZ= -0.0218 YZ= -0.0094 ZZ= 22.9962 Eigenvalues: 22.9962 29.2813 46.4053 9 H Isotropic = 26.4451 Anisotropy = 11.9122 XX= 27.5764 YX= 5.8763 ZX= 0.0040 XY= 8.8511 YY= 26.4243 ZY= 0.0053 XZ= 0.0031 YZ= 0.0048 ZZ= 25.3345 Eigenvalues: 19.6142 25.3345 34.3865 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16383 -19.11499 -19.10671 -10.31076 -10.24332 Alpha occ. eigenvalues -- -1.14950 -1.06019 -1.05482 -0.76310 -0.62813 Alpha occ. eigenvalues -- -0.53557 -0.50437 -0.50096 -0.47274 -0.42568 Alpha occ. eigenvalues -- -0.39045 -0.35023 -0.31934 -0.27980 -0.27558 Alpha virt. eigenvalues -- 0.02440 0.09545 0.13075 0.16245 0.20587 Alpha virt. eigenvalues -- 0.21666 0.26598 0.34426 0.45028 0.70905 Alpha virt. eigenvalues -- 0.74047 0.74809 0.79521 0.83775 0.85074 Alpha virt. eigenvalues -- 0.98222 0.98877 1.02277 1.02979 1.26279 Alpha virt. eigenvalues -- 1.44224 1.52246 1.52575 1.57081 1.61395 Alpha virt. eigenvalues -- 1.63767 1.66614 1.69287 1.79568 1.90032 Alpha virt. eigenvalues -- 1.98124 2.07379 2.08687 2.14888 2.20210 Alpha virt. eigenvalues -- 2.24912 2.33863 2.51713 2.55585 2.76179 Alpha virt. eigenvalues -- 2.78065 2.83640 3.13216 3.22884 3.49842 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.085430 2 C 0.613868 3 O -0.474475 4 O -0.499980 5 O -0.447154 6 H 0.174421 7 H 0.174445 8 H 0.261859 9 H 0.282446 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.263435 2 C 0.613868 3 O -0.212616 4 O -0.499980 5 O -0.164707 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 398.1580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4629 Y= -0.5722 Z= 0.0031 Tot= 1.5708 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C2H4O3\MILO\16-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\glycolate_3460\\0,1\C,0 ,0.9990768155,0.3070332332,-0.058614417\C,0,-0.5041662801,0.2469166916 ,-0.2675309657\O,0,1.4526302315,-0.7300224254,0.7827591912\O,0,-1.0941 052881,1.0489772526,-0.9582154853\O,0,-1.1066889364,-0.7663554987,0.37 98293461\H,0,1.4485392772,0.2688259994,-1.0634168306\H,0,1.2104692799, 1.3089454028,0.3473075231\H,0,2.4123859835,-0.6339732486,0.8746211258\ H,0,-2.0555458091,-0.6882923309,0.1633760624\\Version=IA64L-G03RevC.02 \State=1-A\HF=-302.2906049\RMSD=7.991e-09\Dipole=0.6099632,0.0065876,0 .0992021\PG=C01 [X(C2H4O3)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 16:31:55 2007.