Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2836.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2837. 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 17-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) --------------------------------- ---------------------------- methyl_oxobutanoic_acid_3441 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.5699 -1.9915 0. C 1.9372 -0.9445 0. O 2.6464 0.0545 0. C 0.5751 -0.9172 0. C -0.252 0.2923 0. C -1.1072 0.4046 1.2915 C -1.1072 0.4046 -1.2915 O -0.0195 -1.9904 0. H 2.3074 0.8661 0. H 0.3684 1.1936 0. H -0.4723 0.3648 2.18 H -1.6482 1.3525 1.3179 H -1.8388 -0.4035 1.357 H -1.6482 1.3525 -1.3179 H -0.4723 0.3648 -2.18 H -1.8388 -0.4035 -1.357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2233 estimate D2E/DX2 ! ! R2 R(2,3) 1.2251 estimate D2E/DX2 ! ! R3 R(2,4) 1.3624 estimate D2E/DX2 ! ! R4 R(3,9) 0.8796 estimate D2E/DX2 ! ! R5 R(4,5) 1.4653 estimate D2E/DX2 ! ! R6 R(4,8) 1.2269 estimate D2E/DX2 ! ! R7 R(5,6) 1.553 estimate D2E/DX2 ! ! R8 R(5,7) 1.553 estimate D2E/DX2 ! ! R9 R(5,10) 1.0942 estimate D2E/DX2 ! ! R10 R(6,11) 1.0928 estimate D2E/DX2 ! ! R11 R(6,12) 1.0917 estimate D2E/DX2 ! ! R12 R(6,13) 1.092 estimate D2E/DX2 ! ! R13 R(7,14) 1.0917 estimate D2E/DX2 ! ! R14 R(7,15) 1.0928 estimate D2E/DX2 ! ! R15 R(7,16) 1.092 estimate D2E/DX2 ! ! A1 A(1,2,3) 113.4842 estimate D2E/DX2 ! ! A2 A(1,2,4) 122.2927 estimate D2E/DX2 ! ! A3 A(3,2,4) 124.2231 estimate D2E/DX2 ! ! A4 A(2,3,9) 121.9587 estimate D2E/DX2 ! ! A5 A(2,4,5) 125.5139 estimate D2E/DX2 ! ! A6 A(2,4,8) 117.8402 estimate D2E/DX2 ! ! A7 A(5,4,8) 116.6459 estimate D2E/DX2 ! ! A8 A(4,5,6) 111.7477 estimate D2E/DX2 ! ! A9 A(4,5,7) 111.7477 estimate D2E/DX2 ! ! A10 A(4,5,10) 111.0931 estimate D2E/DX2 ! ! A11 A(6,5,7) 112.5252 estimate D2E/DX2 ! ! A12 A(6,5,10) 104.635 estimate D2E/DX2 ! ! A13 A(7,5,10) 104.635 estimate D2E/DX2 ! ! A14 A(5,6,11) 110.7065 estimate D2E/DX2 ! ! A15 A(5,6,12) 110.8404 estimate D2E/DX2 ! ! A16 A(5,6,13) 111.4247 estimate D2E/DX2 ! ! A17 A(11,6,12) 107.4501 estimate D2E/DX2 ! ! A18 A(11,6,13) 108.2715 estimate D2E/DX2 ! ! A19 A(12,6,13) 108.0028 estimate D2E/DX2 ! ! A20 A(5,7,14) 110.8404 estimate D2E/DX2 ! ! A21 A(5,7,15) 110.7065 estimate D2E/DX2 ! ! A22 A(5,7,16) 111.4247 estimate D2E/DX2 ! ! A23 A(14,7,15) 107.4501 estimate D2E/DX2 ! ! A24 A(14,7,16) 108.0028 estimate D2E/DX2 ! ! A25 A(15,7,16) 108.2715 estimate D2E/DX2 ! ! D1 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D2 D(4,2,3,9) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,4,8) 0.0 estimate D2E/DX2 ! ! D5 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,2,4,8) 180.0 estimate D2E/DX2 ! ! D7 D(2,4,5,6) -116.4509 estimate D2E/DX2 ! ! D8 D(2,4,5,7) 116.4509 estimate D2E/DX2 ! ! D9 D(2,4,5,10) 0.0 estimate D2E/DX2 ! ! D10 D(8,4,5,6) 63.5491 estimate D2E/DX2 ! ! D11 D(8,4,5,7) -63.5491 estimate D2E/DX2 ! ! D12 D(8,4,5,10) 180.0 estimate D2E/DX2 ! ! D13 D(4,5,6,11) 55.7454 estimate D2E/DX2 ! ! D14 D(4,5,6,12) 174.8836 estimate D2E/DX2 ! ! D15 D(4,5,6,13) -64.8102 estimate D2E/DX2 ! ! D16 D(7,5,6,11) -177.5777 estimate D2E/DX2 ! ! D17 D(7,5,6,12) -58.4395 estimate D2E/DX2 ! ! D18 D(7,5,6,13) 61.8667 estimate D2E/DX2 ! ! D19 D(10,5,6,11) -64.5611 estimate D2E/DX2 ! ! D20 D(10,5,6,12) 54.5772 estimate D2E/DX2 ! ! D21 D(10,5,6,13) 174.8833 estimate D2E/DX2 ! ! D22 D(4,5,7,14) -174.8836 estimate D2E/DX2 ! ! D23 D(4,5,7,15) -55.7454 estimate D2E/DX2 ! ! D24 D(4,5,7,16) 64.8102 estimate D2E/DX2 ! ! D25 D(6,5,7,14) 58.4395 estimate D2E/DX2 ! ! D26 D(6,5,7,15) 177.5777 estimate D2E/DX2 ! ! D27 D(6,5,7,16) -61.8667 estimate D2E/DX2 ! ! D28 D(10,5,7,14) -54.5772 estimate D2E/DX2 ! ! D29 D(10,5,7,15) 64.5611 estimate D2E/DX2 ! ! D30 D(10,5,7,16) -174.8833 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.223323 0.000000 3 O 2.047430 1.225139 0.000000 4 C 2.265689 1.362374 2.287900 0.000000 5 C 3.630270 2.514413 2.908139 1.465259 0.000000 6 C 4.574968 3.571612 3.984979 2.499052 1.553046 7 C 4.574968 3.571612 3.984979 2.499052 1.553046 8 O 2.589400 2.218689 3.359857 1.226910 2.294510 9 H 2.869631 1.848059 0.879554 2.486166 2.622932 10 H 3.871881 2.651906 2.546926 2.120896 1.094184 11 H 4.422616 3.503192 3.817719 2.737329 2.192302 12 H 5.541802 4.457372 4.676030 3.439689 2.193230 13 H 4.878507 4.048741 4.708315 2.816425 2.200800 14 H 5.541802 4.457372 4.676030 3.439689 2.193230 15 H 4.422616 3.503192 3.817719 2.737329 2.192302 16 H 4.878507 4.048741 4.708315 2.816425 2.200800 6 7 8 9 10 6 C 0.000000 7 C 2.583000 0.000000 8 O 2.930373 2.930373 0.000000 9 H 3.679735 3.679735 3.684299 0.000000 10 H 2.113738 2.113738 3.207541 1.966463 0.000000 11 H 1.092755 3.529305 3.241048 3.567973 2.479130 12 H 1.091738 2.828456 3.945188 4.197644 2.414288 13 H 1.092041 2.864056 2.769396 4.543601 3.043667 14 H 2.828456 1.091738 3.945188 4.197644 2.414288 15 H 3.529305 1.092755 3.241048 3.567973 2.479130 16 H 2.864056 1.092041 2.769396 4.543601 3.043667 11 12 13 14 15 11 H 0.000000 12 H 1.761110 0.000000 13 H 1.770575 1.766746 0.000000 14 H 3.820157 2.635800 3.205457 0.000000 15 H 4.360000 3.820157 3.868847 1.761110 0.000000 16 H 3.868847 3.205457 2.714000 1.766746 1.770575 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.187511 2.172231 0.000000 2 6 0 -1.044380 0.957311 0.000000 3 8 0 -2.103202 0.340981 0.000000 4 6 0 0.184524 0.369215 0.000000 5 6 0 0.437461 -1.074048 0.000000 6 6 0 1.169684 -1.529929 1.291500 7 6 0 1.169684 -1.529929 -1.291500 8 8 0 1.169684 1.100493 0.000000 9 1 0 -2.130145 -0.538161 0.000000 10 1 0 -0.500108 -1.638141 0.000000 11 1 0 0.608065 -1.231155 2.180000 12 1 0 1.270301 -2.616700 1.317900 13 1 0 2.169962 -1.096676 1.357000 14 1 0 1.270301 -2.616700 -1.317900 15 1 0 0.608065 -1.231155 -2.180000 16 1 0 2.169962 -1.096676 -1.357000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4812231 1.4408121 1.3219905 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 389.9656770588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 2.05D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') 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) = -420.948232988 A.U. after 15 cycles Convg = 0.8234D-08 -V/T = 2.0065 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21586 -19.16288 -19.12328 -10.31450 -10.28539 Alpha occ. eigenvalues -- -10.22649 -10.20246 -10.20246 -1.18391 -1.06773 Alpha occ. eigenvalues -- -1.01205 -0.83026 -0.74596 -0.71088 -0.69791 Alpha occ. eigenvalues -- -0.62732 -0.53267 -0.50609 -0.47961 -0.46141 Alpha occ. eigenvalues -- -0.44310 -0.43816 -0.41169 -0.40362 -0.39372 Alpha occ. eigenvalues -- -0.38732 -0.36280 -0.35778 -0.30999 -0.27252 Alpha occ. eigenvalues -- -0.26730 Alpha virt. eigenvalues -- -0.09874 0.03935 0.08656 0.09337 0.12335 Alpha virt. eigenvalues -- 0.13819 0.14794 0.16630 0.16923 0.17917 Alpha virt. eigenvalues -- 0.19734 0.24400 0.25643 0.26333 0.30360 Alpha virt. eigenvalues -- 0.40297 0.44711 0.48135 0.48399 0.51904 Alpha virt. eigenvalues -- 0.56118 0.57362 0.59481 0.60248 0.61648 Alpha virt. eigenvalues -- 0.64182 0.68524 0.69552 0.71349 0.72129 Alpha virt. eigenvalues -- 0.78768 0.80395 0.80599 0.82447 0.84586 Alpha virt. eigenvalues -- 0.86662 0.86895 0.89366 0.90919 0.92077 Alpha virt. eigenvalues -- 0.93609 0.94559 0.95844 0.99708 1.00767 Alpha virt. eigenvalues -- 1.02746 1.05065 1.09503 1.09506 1.16691 Alpha virt. eigenvalues -- 1.24937 1.26023 1.32954 1.35287 1.42800 Alpha virt. eigenvalues -- 1.43621 1.44566 1.55105 1.59953 1.64452 Alpha virt. eigenvalues -- 1.66398 1.72207 1.73678 1.77035 1.79505 Alpha virt. eigenvalues -- 1.80494 1.84174 1.87337 1.89081 1.89335 Alpha virt. eigenvalues -- 1.94008 1.98222 1.98343 2.03269 2.05636 Alpha virt. eigenvalues -- 2.11362 2.13611 2.17701 2.18941 2.23503 Alpha virt. eigenvalues -- 2.25045 2.37121 2.38077 2.38791 2.43439 Alpha virt. eigenvalues -- 2.45786 2.59322 2.60645 2.67963 2.68785 Alpha virt. eigenvalues -- 2.77142 2.77852 2.89289 2.95385 2.97855 Alpha virt. eigenvalues -- 3.24131 3.37252 3.82031 4.11017 4.17869 Alpha virt. eigenvalues -- 4.22107 4.25900 4.48330 4.57641 4.83595 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.431009 2 C 0.461843 3 O -0.461953 4 C 0.426785 5 C -0.189378 6 C -0.439768 7 C -0.439768 8 O -0.419985 9 H 0.411237 10 H 0.100284 11 H 0.152494 12 H 0.156269 13 H 0.182093 14 H 0.156269 15 H 0.152494 16 H 0.182093 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431009 2 C 0.461843 3 O -0.050716 4 C 0.426785 5 C -0.089094 6 C 0.051088 7 C 0.051088 8 O -0.419985 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 997.0953 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3922 Y= -6.0038 Z= -0.0000 Tot= 6.0166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.163980632 RMS 0.030631591 Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01226 0.01777 0.02586 Eigenvalues --- 0.03009 0.03606 0.04005 0.05039 0.05378 Eigenvalues --- 0.05378 0.05488 0.05488 0.05812 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17324 0.18692 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27394 0.27394 0.34334 Eigenvalues --- 0.34496 0.34496 0.34578 0.34578 0.34613 Eigenvalues --- 0.34613 0.36314 0.52471 0.77112 0.92386 Eigenvalues --- 0.93142 0.939261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=6.081D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.277D-01. Angle between NR and scaled steps= 40.12 degrees. Angle between quadratic step and forces= 16.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04721906 RMS(Int)= 0.00141768 Iteration 2 RMS(Cart)= 0.00319837 RMS(Int)= 0.00001674 Iteration 3 RMS(Cart)= 0.00001218 RMS(Int)= 0.00001343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31174 0.01296 0.00000 0.01111 0.01111 2.32285 R2 2.31518 0.16398 0.00000 0.14146 0.14146 2.45664 R3 2.57451 0.13699 0.00000 0.18206 0.18206 2.75657 R4 1.66212 0.12060 0.00000 0.12074 0.12074 1.78285 R5 2.76894 0.03763 0.00000 0.06369 0.06369 2.83262 R6 2.31852 0.00456 0.00000 0.00396 0.00396 2.32249 R7 2.93483 -0.00575 0.00000 -0.01145 -0.01145 2.92338 R8 2.93483 -0.00575 0.00000 -0.01145 -0.01145 2.92338 R9 2.06771 0.00641 0.00000 0.01122 0.01122 2.07893 R10 2.06501 0.00222 0.00000 0.00388 0.00388 2.06889 R11 2.06309 0.00195 0.00000 0.00339 0.00339 2.06648 R12 2.06366 0.00126 0.00000 0.00219 0.00219 2.06585 R13 2.06309 0.00195 0.00000 0.00339 0.00339 2.06648 R14 2.06501 0.00222 0.00000 0.00388 0.00388 2.06889 R15 2.06366 0.00126 0.00000 0.00219 0.00219 2.06585 A1 1.98067 0.04364 0.00000 0.09135 0.09135 2.07202 A2 2.13441 -0.01277 0.00000 -0.02674 -0.02674 2.10767 A3 2.16810 -0.03087 0.00000 -0.06461 -0.06461 2.10349 A4 2.12858 -0.01410 0.00000 -0.03636 -0.03636 2.09222 A5 2.19063 -0.01634 0.00000 -0.03420 -0.03420 2.15643 A6 2.05670 0.00731 0.00000 0.01529 0.01529 2.07199 A7 2.03585 0.00904 0.00000 0.01891 0.01891 2.05477 A8 1.95037 -0.00155 0.00000 -0.00554 -0.00557 1.94479 A9 1.95037 -0.00155 0.00000 -0.00554 -0.00557 1.94479 A10 1.93894 0.00097 0.00000 0.00354 0.00357 1.94251 A11 1.96394 -0.00041 0.00000 -0.00226 -0.00231 1.96162 A12 1.82623 0.00150 0.00000 0.00576 0.00577 1.83199 A13 1.82623 0.00150 0.00000 0.00576 0.00577 1.83199 A14 1.93219 0.00176 0.00000 0.00465 0.00466 1.93685 A15 1.93453 -0.00301 0.00000 -0.00762 -0.00763 1.92690 A16 1.94473 -0.00297 0.00000 -0.00793 -0.00794 1.93679 A17 1.87536 0.00130 0.00000 0.00385 0.00386 1.87922 A18 1.88969 0.00024 0.00000 0.00034 0.00034 1.89004 A19 1.88500 0.00293 0.00000 0.00735 0.00731 1.89232 A20 1.93453 -0.00301 0.00000 -0.00762 -0.00763 1.92690 A21 1.93219 0.00176 0.00000 0.00465 0.00466 1.93685 A22 1.94473 -0.00297 0.00000 -0.00793 -0.00794 1.93679 A23 1.87536 0.00130 0.00000 0.00385 0.00386 1.87922 A24 1.88500 0.00293 0.00000 0.00735 0.00731 1.89232 A25 1.88969 0.00024 0.00000 0.00034 0.00034 1.89004 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -2.03245 -0.00151 0.00000 -0.00596 -0.00594 -2.03839 D8 2.03245 0.00151 0.00000 0.00596 0.00594 2.03839 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 1.10914 -0.00151 0.00000 -0.00596 -0.00594 1.10320 D11 -1.10914 0.00151 0.00000 0.00596 0.00594 -1.10320 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.97294 0.00140 0.00000 0.00549 0.00548 0.97842 D14 3.05229 0.00222 0.00000 0.00839 0.00837 3.06067 D15 -1.13115 0.00189 0.00000 0.00722 0.00723 -1.12392 D16 -3.09932 -0.00228 0.00000 -0.00831 -0.00831 -3.10763 D17 -1.01996 -0.00146 0.00000 -0.00541 -0.00542 -1.02538 D18 1.07978 -0.00179 0.00000 -0.00658 -0.00656 1.07321 D19 -1.12680 0.00013 0.00000 0.00065 0.00065 -1.12615 D20 0.95255 0.00096 0.00000 0.00355 0.00355 0.95610 D21 3.05229 0.00063 0.00000 0.00239 0.00240 3.05469 D22 -3.05229 -0.00222 0.00000 -0.00839 -0.00837 -3.06067 D23 -0.97294 -0.00140 0.00000 -0.00549 -0.00548 -0.97842 D24 1.13115 -0.00189 0.00000 -0.00722 -0.00723 1.12392 D25 1.01996 0.00146 0.00000 0.00541 0.00542 1.02538 D26 3.09932 0.00228 0.00000 0.00831 0.00831 3.10763 D27 -1.07978 0.00179 0.00000 0.00658 0.00656 -1.07321 D28 -0.95255 -0.00096 0.00000 -0.00355 -0.00355 -0.95610 D29 1.12680 -0.00013 0.00000 -0.00065 -0.00065 1.12615 D30 -3.05229 -0.00063 0.00000 -0.00239 -0.00240 -3.05469 Item Value Threshold Converged? Maximum Force 0.163981 0.002500 NO RMS Force 0.030632 0.001667 NO Maximum Displacement 0.151668 0.010000 NO RMS Displacement 0.047710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.229201 0.000000 3 O 2.176369 1.299999 0.000000 4 C 2.339424 1.458713 2.396655 0.000000 5 C 3.717201 2.606118 2.950271 1.498960 0.000000 6 C 4.658819 3.656344 4.019512 2.516823 1.546986 7 C 4.658819 3.656344 4.019512 2.516823 1.546986 8 O 2.677986 2.315396 3.488696 1.229006 2.339168 9 H 3.027776 1.949858 0.943446 2.548767 2.575791 10 H 3.934716 2.711512 2.532500 2.157556 1.100124 11 H 4.496710 3.574634 3.852379 2.753507 2.191849 12 H 5.620799 4.535497 4.682607 3.460947 2.183686 13 H 4.966414 4.136872 4.762444 2.817331 2.190593 14 H 5.620799 4.535497 4.682607 3.460947 2.183686 15 H 4.496710 3.574634 3.852379 2.753507 2.191849 16 H 4.966414 4.136872 4.762444 2.817331 2.190593 6 7 8 9 10 6 C 0.000000 7 C 2.570932 0.000000 8 O 2.965363 2.965363 0.000000 9 H 3.620437 3.620437 3.760471 0.000000 10 H 2.117169 2.117169 3.250688 1.859770 0.000000 11 H 1.094809 3.522117 3.268297 3.529553 2.486245 12 H 1.093532 2.813062 3.982832 4.100603 2.412032 13 H 1.093200 2.842981 2.790533 4.502612 3.044974 14 H 2.813062 1.093532 3.982832 4.100603 2.412032 15 H 3.522117 1.094809 3.268297 3.529553 2.486245 16 H 2.842981 1.093200 2.790533 4.502612 3.044974 11 12 13 14 15 11 H 0.000000 12 H 1.766710 0.000000 13 H 1.773399 1.773824 0.000000 14 H 3.809300 2.612868 3.185318 0.000000 15 H 4.359004 3.809300 3.850013 1.766710 0.000000 16 H 3.850013 3.185318 2.678973 1.773824 1.773399 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.249941 2.214163 0.000000 2 6 0 -1.107445 0.993249 0.000000 3 8 0 -2.167436 0.240642 0.000000 4 6 0 0.224079 0.397526 0.000000 5 6 0 0.470200 -1.081091 0.000000 6 6 0 1.203280 -1.532019 1.285466 7 6 0 1.203280 -1.532019 -1.285466 8 8 0 1.203280 1.140238 0.000000 9 1 0 -2.077013 -0.698461 0.000000 10 1 0 -0.475274 -1.643541 0.000000 11 1 0 0.647671 -1.231014 2.179502 12 1 0 1.301179 -2.620958 1.306434 13 1 0 2.203493 -1.094135 1.339487 14 1 0 1.301179 -2.620958 -1.306434 15 1 0 0.647671 -1.231014 -2.179502 16 1 0 2.203493 -1.094135 -1.339487 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3155566 1.4038550 1.2639503 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9518360704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 2.05D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -420.994089883 A.U. after 13 cycles Convg = 0.9473D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.050627733 RMS 0.010113059 Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.01226 0.01776 0.02586 Eigenvalues --- 0.03047 0.03684 0.04005 0.05007 0.05430 Eigenvalues --- 0.05430 0.05514 0.05514 0.05804 0.15688 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.17207 0.18552 0.24847 0.25000 Eigenvalues --- 0.25000 0.26753 0.27394 0.27410 0.34350 Eigenvalues --- 0.34496 0.34498 0.34577 0.34578 0.34613 Eigenvalues --- 0.34613 0.36226 0.48996 0.75678 0.86298 Eigenvalues --- 0.92704 1.028241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.42746 -0.42746 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.05277623 RMS(Int)= 0.00235026 Iteration 2 RMS(Cart)= 0.00261380 RMS(Int)= 0.00039656 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00039654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039654 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32285 -0.02670 0.00411 -0.03945 -0.03534 2.28751 R2 2.45664 0.04515 0.05240 0.00510 0.05749 2.51414 R3 2.75657 0.05063 0.06743 0.03595 0.10339 2.85995 R4 1.78285 0.02696 0.04472 -0.00586 0.03886 1.82172 R5 2.83262 0.01594 0.02359 0.02057 0.04415 2.87678 R6 2.32249 -0.01481 0.00147 -0.02136 -0.01989 2.30259 R7 2.92338 -0.00311 -0.00424 -0.00713 -0.01138 2.91200 R8 2.92338 -0.00311 -0.00424 -0.00713 -0.01138 2.91200 R9 2.07893 0.00153 0.00416 -0.00058 0.00357 2.08251 R10 2.06889 0.00076 0.00144 0.00061 0.00205 2.07094 R11 2.06648 0.00077 0.00126 0.00093 0.00218 2.06866 R12 2.06585 0.00060 0.00081 0.00096 0.00177 2.06762 R13 2.06648 0.00077 0.00126 0.00093 0.00218 2.06866 R14 2.06889 0.00076 0.00144 0.00061 0.00205 2.07094 R15 2.06585 0.00060 0.00081 0.00096 0.00177 2.06762 A1 2.07202 0.00736 0.03384 -0.02157 0.01226 2.08429 A2 2.10767 0.00087 -0.00990 0.02125 0.01135 2.11902 A3 2.10349 -0.00822 -0.02393 0.00032 -0.02361 2.07988 A4 2.09222 -0.01826 -0.01347 -0.11116 -0.12463 1.96759 A5 2.15643 -0.00437 -0.01267 0.00010 -0.01257 2.14386 A6 2.07199 -0.00301 0.00566 -0.02460 -0.01894 2.05306 A7 2.05477 0.00738 0.00700 0.02450 0.03150 2.08627 A8 1.94479 -0.00169 -0.00206 -0.03225 -0.03574 1.90906 A9 1.94479 -0.00169 -0.00206 -0.03225 -0.03574 1.90906 A10 1.94251 0.00071 0.00132 0.01338 0.01559 1.95810 A11 1.96162 0.00006 -0.00086 -0.01397 -0.01683 1.94479 A12 1.83199 0.00152 0.00214 0.03709 0.03947 1.87146 A13 1.83199 0.00152 0.00214 0.03709 0.03947 1.87146 A14 1.93685 0.00137 0.00173 0.00788 0.00963 1.94648 A15 1.92690 -0.00169 -0.00283 -0.00557 -0.00844 1.91846 A16 1.93679 -0.00166 -0.00294 -0.00858 -0.01155 1.92524 A17 1.87922 0.00071 0.00143 0.00679 0.00824 1.88746 A18 1.89004 -0.00014 0.00013 -0.00360 -0.00345 1.88659 A19 1.89232 0.00151 0.00271 0.00350 0.00612 1.89844 A20 1.92690 -0.00169 -0.00283 -0.00557 -0.00844 1.91846 A21 1.93685 0.00137 0.00173 0.00788 0.00963 1.94648 A22 1.93679 -0.00166 -0.00294 -0.00858 -0.01155 1.92524 A23 1.87922 0.00071 0.00143 0.00679 0.00824 1.88746 A24 1.89232 0.00151 0.00271 0.00350 0.00612 1.89844 A25 1.89004 -0.00014 0.00013 -0.00360 -0.00345 1.88659 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -2.03839 -0.00128 -0.00220 -0.03433 -0.03597 -2.07436 D8 2.03839 0.00128 0.00220 0.03433 0.03597 2.07436 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 1.10320 -0.00128 -0.00220 -0.03433 -0.03597 1.06723 D11 -1.10320 0.00128 0.00220 0.03433 0.03597 -1.06723 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.97842 0.00133 0.00203 0.10559 0.10734 1.08576 D14 3.06067 0.00200 0.00310 0.11551 0.11830 -3.10422 D15 -1.12392 0.00169 0.00268 0.11061 0.11304 -1.01088 D16 -3.10763 -0.00222 -0.00308 0.02604 0.02312 -3.08450 D17 -1.02538 -0.00155 -0.00201 0.03597 0.03409 -0.99129 D18 1.07321 -0.00186 -0.00243 0.03106 0.02883 1.10204 D19 -1.12615 0.00045 0.00024 0.08421 0.08456 -1.04159 D20 0.95610 0.00113 0.00131 0.09413 0.09553 1.05163 D21 3.05469 0.00082 0.00089 0.08923 0.09027 -3.13823 D22 -3.06067 -0.00200 -0.00310 -0.11551 -0.11830 3.10422 D23 -0.97842 -0.00133 -0.00203 -0.10559 -0.10734 -1.08576 D24 1.12392 -0.00169 -0.00268 -0.11061 -0.11304 1.01088 D25 1.02538 0.00155 0.00201 -0.03597 -0.03409 0.99129 D26 3.10763 0.00222 0.00308 -0.02604 -0.02312 3.08450 D27 -1.07321 0.00186 0.00243 -0.03106 -0.02883 -1.10204 D28 -0.95610 -0.00113 -0.00131 -0.09413 -0.09553 -1.05163 D29 1.12615 -0.00045 -0.00024 -0.08421 -0.08456 1.04159 D30 -3.05469 -0.00082 -0.00089 -0.08923 -0.09027 3.13823 Item Value Threshold Converged? Maximum Force 0.050628 0.002500 NO RMS Force 0.010113 0.001667 NO Maximum Displacement 0.129667 0.010000 NO RMS Displacement 0.053689 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210500 0.000000 3 O 2.194889 1.330424 0.000000 4 C 2.380198 1.513423 2.454205 0.000000 5 C 3.763727 2.665771 2.989560 1.522326 0.000000 6 C 4.681435 3.696089 4.062203 2.499794 1.540966 7 C 4.681435 3.696089 4.062203 2.499794 1.540966 8 O 2.709812 2.342144 3.529778 1.218479 2.372956 9 H 3.009347 1.921109 0.964012 2.478589 2.476902 10 H 3.975423 2.770554 2.567072 2.190699 1.102015 11 H 4.560701 3.643567 3.906710 2.780337 2.194262 12 H 5.668655 4.607988 4.774787 3.453617 2.173097 13 H 4.905342 4.099796 4.746977 2.726687 2.177621 14 H 5.668655 4.607988 4.774787 3.453617 2.173097 15 H 4.560701 3.643567 3.906710 2.780337 2.194262 16 H 4.905342 4.099796 4.746977 2.726687 2.177621 6 7 8 9 10 6 C 0.000000 7 C 2.546405 0.000000 8 O 2.947782 2.947782 0.000000 9 H 3.548697 3.548697 3.680393 0.000000 10 H 2.143561 2.143561 3.282704 1.780111 0.000000 11 H 1.095893 3.506720 3.304206 3.471696 2.492799 12 H 1.094686 2.763146 3.949669 4.096730 2.472061 13 H 1.094137 2.819437 2.691258 4.380634 3.061098 14 H 2.763146 1.094686 3.949669 4.096730 2.472061 15 H 3.506720 1.095893 3.304206 3.471696 2.492799 16 H 2.819437 1.094137 2.691258 4.380634 3.061098 11 12 13 14 15 11 H 0.000000 12 H 1.773826 0.000000 13 H 1.772823 1.779426 0.000000 14 H 3.763139 2.527737 3.141489 0.000000 15 H 4.357557 3.763139 3.833729 1.773826 0.000000 16 H 3.833729 3.141489 2.651618 1.779426 1.772823 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.258205 2.231072 0.000000 2 6 0 -1.124727 1.027953 0.000000 3 8 0 -2.204443 0.250624 0.000000 4 6 0 0.246002 0.386430 0.000000 5 6 0 0.451388 -1.121977 0.000000 6 6 0 1.215422 -1.534026 1.273202 7 6 0 1.215422 -1.534026 -1.273202 8 8 0 1.215422 1.124615 0.000000 9 1 0 -1.987309 -0.688617 0.000000 10 1 0 -0.503518 -1.672060 0.000000 11 1 0 0.647009 -1.293567 2.178778 12 1 0 1.401427 -2.612753 1.263869 13 1 0 2.175363 -1.011646 1.325809 14 1 0 1.401427 -2.612753 -1.263869 15 1 0 0.647009 -1.293567 -2.178778 16 1 0 2.175363 -1.011646 -1.325809 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3141864 1.3850396 1.2420189 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 380.0313872132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 2.05D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -421.004317143 A.U. after 13 cycles Convg = 0.3314D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021312144 RMS 0.004113265 Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00234 0.01226 0.01758 0.02586 Eigenvalues --- 0.03047 0.04005 0.04249 0.04797 0.05437 Eigenvalues --- 0.05441 0.05572 0.05575 0.05774 0.15464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16377 0.16519 0.17713 0.24131 0.25000 Eigenvalues --- 0.25226 0.27029 0.27394 0.27523 0.33861 Eigenvalues --- 0.34496 0.34499 0.34554 0.34578 0.34613 Eigenvalues --- 0.34616 0.34665 0.41184 0.74177 0.84254 Eigenvalues --- 0.92899 1.028861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.828 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.46343 -0.46343 Cosine: 0.828 > 0.500 Length: 1.205 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01763900 RMS(Int)= 0.00036142 Iteration 2 RMS(Cart)= 0.00032829 RMS(Int)= 0.00020076 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28751 -0.00761 -0.01638 -0.00297 -0.01935 2.26816 R2 2.51414 0.02080 0.02664 0.01354 0.04018 2.55432 R3 2.85995 0.02131 0.04791 0.02098 0.06889 2.92885 R4 1.82172 0.00651 0.01801 -0.00242 0.01560 1.83732 R5 2.87678 0.00601 0.02046 0.00649 0.02695 2.90373 R6 2.30259 -0.00823 -0.00922 -0.00798 -0.01720 2.28539 R7 2.91200 0.00027 -0.00527 0.00592 0.00065 2.91265 R8 2.91200 0.00027 -0.00527 0.00592 0.00065 2.91265 R9 2.08251 -0.00110 0.00166 -0.00681 -0.00515 2.07735 R10 2.07094 0.00000 0.00095 -0.00093 0.00002 2.07096 R11 2.06866 0.00014 0.00101 -0.00031 0.00070 2.06936 R12 2.06762 -0.00026 0.00082 -0.00177 -0.00095 2.06667 R13 2.06866 0.00014 0.00101 -0.00031 0.00070 2.06936 R14 2.07094 0.00000 0.00095 -0.00093 0.00002 2.07096 R15 2.06762 -0.00026 0.00082 -0.00177 -0.00095 2.06667 A1 2.08429 0.00704 0.00568 0.02445 0.03013 2.11442 A2 2.11902 -0.00225 0.00526 -0.01213 -0.00687 2.11216 A3 2.07988 -0.00480 -0.01094 -0.01232 -0.02327 2.05661 A4 1.96759 -0.00174 -0.05776 0.02528 -0.03248 1.93511 A5 2.14386 -0.00008 -0.00582 0.00786 0.00204 2.14590 A6 2.05306 -0.00147 -0.00878 -0.00593 -0.01471 2.03835 A7 2.08627 0.00155 0.01460 -0.00193 0.01267 2.09894 A8 1.90906 -0.00029 -0.01656 0.00834 -0.00892 1.90014 A9 1.90906 -0.00029 -0.01656 0.00834 -0.00892 1.90014 A10 1.95810 -0.00014 0.00723 -0.01288 -0.00517 1.95293 A11 1.94479 0.00037 -0.00780 0.00988 0.00104 1.94582 A12 1.87146 0.00018 0.01829 -0.00711 0.01124 1.88270 A13 1.87146 0.00018 0.01829 -0.00711 0.01124 1.88270 A14 1.94648 0.00057 0.00446 0.00226 0.00672 1.95320 A15 1.91846 0.00051 -0.00391 0.00917 0.00523 1.92368 A16 1.92524 -0.00127 -0.00535 -0.00779 -0.01315 1.91209 A17 1.88746 -0.00034 0.00382 -0.00399 -0.00022 1.88724 A18 1.88659 0.00027 -0.00160 0.00246 0.00089 1.88748 A19 1.89844 0.00026 0.00283 -0.00226 0.00054 1.89898 A20 1.91846 0.00051 -0.00391 0.00917 0.00523 1.92368 A21 1.94648 0.00057 0.00446 0.00226 0.00672 1.95320 A22 1.92524 -0.00127 -0.00535 -0.00779 -0.01315 1.91209 A23 1.88746 -0.00034 0.00382 -0.00399 -0.00022 1.88724 A24 1.89844 0.00026 0.00283 -0.00226 0.00054 1.89898 A25 1.88659 0.00027 -0.00160 0.00246 0.00089 1.88748 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -2.07436 0.00005 -0.01667 0.01144 -0.00494 -2.07930 D8 2.07436 -0.00005 0.01667 -0.01144 0.00494 2.07930 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.06723 0.00005 -0.01667 0.01144 -0.00494 1.06229 D11 -1.06723 -0.00005 0.01667 -0.01144 0.00494 -1.06229 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.08576 -0.00013 0.04974 -0.06232 -0.01274 1.07302 D14 -3.10422 0.00015 0.05482 -0.05978 -0.00510 -3.10932 D15 -1.01088 0.00000 0.05239 -0.06168 -0.00942 -1.02030 D16 -3.08450 -0.00044 0.01072 -0.03988 -0.02911 -3.11361 D17 -0.99129 -0.00016 0.01580 -0.03734 -0.02147 -1.01276 D18 1.10204 -0.00031 0.01336 -0.03923 -0.02579 1.07625 D19 -1.04159 0.00009 0.03919 -0.04729 -0.00804 -1.04962 D20 1.05163 0.00037 0.04427 -0.04475 -0.00040 1.05123 D21 -3.13823 0.00022 0.04183 -0.04664 -0.00472 3.14024 D22 3.10422 -0.00015 -0.05482 0.05978 0.00510 3.10932 D23 -1.08576 0.00013 -0.04974 0.06232 0.01274 -1.07302 D24 1.01088 -0.00000 -0.05239 0.06168 0.00942 1.02030 D25 0.99129 0.00016 -0.01580 0.03734 0.02147 1.01276 D26 3.08450 0.00044 -0.01072 0.03988 0.02911 3.11361 D27 -1.10204 0.00031 -0.01336 0.03923 0.02579 -1.07625 D28 -1.05163 -0.00037 -0.04427 0.04475 0.00040 -1.05123 D29 1.04159 -0.00009 -0.03919 0.04729 0.00804 1.04962 D30 3.13823 -0.00022 -0.04183 0.04664 0.00472 -3.14024 Item Value Threshold Converged? Maximum Force 0.021312 0.002500 NO RMS Force 0.004113 0.001667 NO Maximum Displacement 0.059105 0.010000 NO RMS Displacement 0.017658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200261 0.000000 3 O 2.223960 1.351687 0.000000 4 C 2.399988 1.549878 2.487079 0.000000 5 C 3.794506 2.711815 3.018265 1.536589 0.000000 6 C 4.704447 3.734839 4.089344 2.503736 1.541309 7 C 4.704447 3.734839 4.089344 2.503736 1.541309 8 O 2.713927 2.356758 3.550578 1.209377 2.386759 9 H 3.020652 1.925844 0.972266 2.465484 2.458990 10 H 3.996314 2.803593 2.582353 2.197568 1.099288 11 H 4.577412 3.676000 3.937261 2.779390 2.199374 12 H 5.695215 4.650889 4.801960 3.463714 2.177484 13 H 4.921832 4.130872 4.771064 2.718318 2.167960 14 H 5.695215 4.650889 4.801960 3.463714 2.177484 15 H 4.577412 3.676000 3.937261 2.779390 2.199374 16 H 4.921832 4.130872 4.771064 2.718318 2.167960 6 7 8 9 10 6 C 0.000000 7 C 2.547872 0.000000 8 O 2.954370 2.954370 0.000000 9 H 3.535543 3.535543 3.657532 0.000000 10 H 2.150340 2.150340 3.285640 1.761899 0.000000 11 H 1.095906 3.511451 3.295882 3.471904 2.510414 12 H 1.095058 2.779219 3.962799 4.088903 2.485460 13 H 1.093634 2.797566 2.690528 4.359603 3.058067 14 H 2.779219 1.095058 3.962799 4.088903 2.485460 15 H 3.511451 1.095906 3.295882 3.471904 2.510414 16 H 2.797566 1.093634 2.690528 4.359603 3.058067 11 12 13 14 15 11 H 0.000000 12 H 1.773998 0.000000 13 H 1.773000 1.779666 0.000000 14 H 3.785942 2.560923 3.135525 0.000000 15 H 4.368069 3.785942 3.809276 1.773998 0.000000 16 H 3.809276 3.135525 2.602306 1.779666 1.773000 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.248440 2.251890 0.000000 2 6 0 -1.138072 1.056714 0.000000 3 8 0 -2.225712 0.254156 0.000000 4 6 0 0.257998 0.383578 0.000000 5 6 0 0.450824 -1.140864 0.000000 6 6 0 1.217855 -1.546307 1.273936 7 6 0 1.217855 -1.546307 -1.273936 8 8 0 1.217855 1.119286 0.000000 9 1 0 -1.965072 -0.682523 0.000000 10 1 0 -0.509671 -1.675546 0.000000 11 1 0 0.665398 -1.286461 2.184035 12 1 0 1.396442 -2.626685 1.280462 13 1 0 2.181335 -1.029585 1.301153 14 1 0 1.396442 -2.626685 -1.280462 15 1 0 0.665398 -1.286461 -2.184035 16 1 0 2.181335 -1.029585 -1.301153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2892733 1.3688181 1.2257880 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 378.3100718204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 2.05D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -421.006213225 A.U. after 12 cycles Convg = 0.5906D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007196544 RMS 0.001037804 Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.29D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00234 0.01226 0.01749 0.02586 Eigenvalues --- 0.03060 0.04005 0.04332 0.04742 0.05407 Eigenvalues --- 0.05414 0.05616 0.05618 0.05828 0.15789 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16076 Eigenvalues --- 0.16333 0.16442 0.17528 0.23882 0.25000 Eigenvalues --- 0.25256 0.27088 0.27394 0.27561 0.30226 Eigenvalues --- 0.34430 0.34496 0.34515 0.34578 0.34601 Eigenvalues --- 0.34613 0.34618 0.38049 0.77288 0.83755 Eigenvalues --- 0.93064 1.032511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90508 0.13369 0.00225 -0.04102 Cosine: 0.817 > 0.710 Length: 0.819 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00698984 RMS(Int)= 0.00004305 Iteration 2 RMS(Cart)= 0.00003420 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26816 0.00154 0.00092 -0.00062 0.00030 2.26847 R2 2.55432 0.00341 0.00422 0.00029 0.00451 2.55883 R3 2.92885 0.00720 0.00494 0.00924 0.01417 2.94302 R4 1.83732 -0.00168 0.00498 -0.00646 -0.00148 1.83583 R5 2.90373 -0.00036 0.00177 -0.00200 -0.00023 2.90350 R6 2.28539 0.00186 0.00102 0.00007 0.00110 2.28649 R7 2.91265 -0.00039 -0.00097 -0.00040 -0.00138 2.91128 R8 2.91265 -0.00039 -0.00097 -0.00040 -0.00138 2.91128 R9 2.07735 0.00029 0.00109 -0.00042 0.00067 2.07803 R10 2.07096 -0.00014 0.00024 -0.00059 -0.00036 2.07061 R11 2.06936 -0.00008 0.00016 -0.00035 -0.00019 2.06917 R12 2.06667 0.00020 0.00025 0.00027 0.00052 2.06719 R13 2.06936 -0.00008 0.00016 -0.00035 -0.00019 2.06917 R14 2.07096 -0.00014 0.00024 -0.00059 -0.00036 2.07061 R15 2.06667 0.00020 0.00025 0.00027 0.00052 2.06719 A1 2.11442 -0.00015 0.00136 -0.00289 -0.00153 2.11289 A2 2.11216 0.00005 -0.00001 0.00088 0.00087 2.11303 A3 2.05661 0.00010 -0.00136 0.00201 0.00065 2.05726 A4 1.93511 0.00078 -0.00324 0.00504 0.00180 1.93691 A5 2.14590 -0.00061 -0.00208 0.00018 -0.00191 2.14399 A6 2.03835 0.00083 0.00129 0.00078 0.00207 2.04042 A7 2.09894 -0.00022 0.00079 -0.00096 -0.00017 2.09877 A8 1.90014 0.00002 -0.00077 0.00138 0.00052 1.90065 A9 1.90014 0.00002 -0.00077 0.00138 0.00052 1.90065 A10 1.95293 -0.00005 0.00124 -0.00291 -0.00160 1.95132 A11 1.94582 0.00014 -0.00085 0.00253 0.00155 1.94737 A12 1.88270 -0.00006 0.00070 -0.00121 -0.00049 1.88221 A13 1.88270 -0.00006 0.00070 -0.00121 -0.00049 1.88221 A14 1.95320 -0.00036 -0.00007 -0.00203 -0.00210 1.95111 A15 1.92368 -0.00007 -0.00114 0.00058 -0.00057 1.92312 A16 1.91209 0.00046 0.00047 0.00240 0.00287 1.91496 A17 1.88724 0.00013 0.00050 -0.00054 -0.00004 1.88720 A18 1.88748 -0.00003 -0.00020 0.00027 0.00007 1.88755 A19 1.89898 -0.00014 0.00049 -0.00070 -0.00023 1.89875 A20 1.92368 -0.00007 -0.00114 0.00058 -0.00057 1.92312 A21 1.95320 -0.00036 -0.00007 -0.00203 -0.00210 1.95111 A22 1.91209 0.00046 0.00047 0.00240 0.00287 1.91496 A23 1.88724 0.00013 0.00050 -0.00054 -0.00004 1.88720 A24 1.89898 -0.00014 0.00049 -0.00070 -0.00023 1.89875 A25 1.88748 -0.00003 -0.00020 0.00027 0.00007 1.88755 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -2.07930 0.00010 -0.00117 0.00239 0.00126 -2.07804 D8 2.07930 -0.00010 0.00117 -0.00239 -0.00126 2.07804 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 1.06229 0.00010 -0.00117 0.00239 0.00126 1.06356 D11 -1.06229 -0.00010 0.00117 -0.00239 -0.00126 -1.06356 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.07302 0.00002 0.00560 0.00614 0.01172 1.08474 D14 -3.10932 -0.00010 0.00541 0.00451 0.00990 -3.09942 D15 -1.02030 -0.00003 0.00557 0.00550 0.01106 -1.00924 D16 -3.11361 0.00013 0.00332 0.01034 0.01366 -3.09995 D17 -1.01276 0.00001 0.00314 0.00870 0.01184 -1.00092 D18 1.07625 0.00009 0.00330 0.00970 0.01301 1.08926 D19 -1.04962 0.00010 0.00407 0.00957 0.01365 -1.03597 D20 1.05123 -0.00002 0.00389 0.00794 0.01183 1.06306 D21 3.14024 0.00006 0.00405 0.00894 0.01300 -3.12995 D22 3.10932 0.00010 -0.00541 -0.00451 -0.00990 3.09942 D23 -1.07302 -0.00002 -0.00560 -0.00614 -0.01172 -1.08474 D24 1.02030 0.00003 -0.00557 -0.00550 -0.01106 1.00924 D25 1.01276 -0.00001 -0.00314 -0.00870 -0.01184 1.00092 D26 3.11361 -0.00013 -0.00332 -0.01034 -0.01366 3.09995 D27 -1.07625 -0.00009 -0.00330 -0.00970 -0.01301 -1.08926 D28 -1.05123 0.00002 -0.00389 -0.00794 -0.01183 -1.06306 D29 1.04962 -0.00010 -0.00407 -0.00957 -0.01365 1.03597 D30 -3.14024 -0.00006 -0.00405 -0.00894 -0.01300 3.12995 Item Value Threshold Converged? Maximum Force 0.007197 0.002500 NO RMS Force 0.001038 0.001667 YES Maximum Displacement 0.023826 0.010000 NO RMS Displacement 0.006990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200421 0.000000 3 O 2.225258 1.354073 0.000000 4 C 2.407480 1.557379 2.496136 0.000000 5 C 3.799884 2.716899 3.025126 1.536466 0.000000 6 C 4.710258 3.739533 4.094539 2.503505 1.540581 7 C 4.710258 3.739533 4.094539 2.503505 1.540581 8 O 2.724898 2.365369 3.560409 1.209958 2.387020 9 H 3.022207 1.928504 0.971480 2.474899 2.468170 10 H 3.997169 2.804253 2.584773 2.196585 1.099644 11 H 4.585805 3.681182 3.938816 2.782880 2.197092 12 H 5.701788 4.656915 4.810093 3.462929 2.176354 13 H 4.924323 4.132822 4.774334 2.715617 2.169622 14 H 5.701788 4.656915 4.810093 3.462929 2.176354 15 H 4.585805 3.681182 3.938816 2.782880 2.197092 16 H 4.924323 4.132822 4.774334 2.715617 2.169622 6 7 8 9 10 6 C 0.000000 7 C 2.548011 0.000000 8 O 2.955163 2.955163 0.000000 9 H 3.542252 3.542252 3.667341 0.000000 10 H 2.149594 2.149594 3.285467 1.767199 0.000000 11 H 1.095717 3.509945 3.304380 3.472044 2.502605 12 H 1.094955 2.773968 3.960604 4.099065 2.488461 13 H 1.093911 2.806764 2.688076 4.365587 3.059251 14 H 2.773968 1.094955 3.960604 4.099065 2.488461 15 H 3.509945 1.095717 3.304380 3.472044 2.502605 16 H 2.806764 1.093911 2.688076 4.365587 3.059251 11 12 13 14 15 11 H 0.000000 12 H 1.773737 0.000000 13 H 1.773115 1.779663 0.000000 14 H 3.777757 2.549428 3.138822 0.000000 15 H 4.363843 3.777757 3.819244 1.773737 0.000000 16 H 3.819244 3.138822 2.622158 1.779663 1.773115 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.257804 2.251481 0.000000 2 6 0 -1.142942 1.056568 0.000000 3 8 0 -2.230711 0.250175 0.000000 4 6 0 0.261823 0.384212 0.000000 5 6 0 0.456113 -1.139921 0.000000 6 6 0 1.221549 -1.545393 1.274005 7 6 0 1.221549 -1.545393 -1.274005 8 8 0 1.221549 1.121047 0.000000 9 1 0 -1.969890 -0.685638 0.000000 10 1 0 -0.505033 -1.674165 0.000000 11 1 0 0.660951 -1.296364 2.181921 12 1 0 1.409425 -2.624109 1.274714 13 1 0 2.180674 -1.020659 1.311079 14 1 0 1.409425 -2.624109 -1.274714 15 1 0 0.660951 -1.296364 -2.181921 16 1 0 2.180674 -1.020659 -1.311079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2820846 1.3652949 1.2220158 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.8968414199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 2.05D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -421.006315036 A.U. after 11 cycles Convg = 0.6138D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003732533 RMS 0.000508036 Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 5.46D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00252 0.01226 0.01749 0.02586 Eigenvalues --- 0.03059 0.04005 0.04275 0.04667 0.05412 Eigenvalues --- 0.05420 0.05603 0.05613 0.05839 0.15764 Eigenvalues --- 0.15790 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16225 0.16469 0.17476 0.20478 0.24924 Eigenvalues --- 0.25239 0.26984 0.27394 0.27854 0.30582 Eigenvalues --- 0.34362 0.34496 0.34530 0.34578 0.34613 Eigenvalues --- 0.34613 0.34633 0.35985 0.73369 0.84522 Eigenvalues --- 0.93711 1.030751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.64230 -0.51040 -0.16174 0.02850 0.00134 Cosine: 0.933 > 0.670 Length: 1.077 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00489055 RMS(Int)= 0.00001966 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26847 0.00046 -0.00132 0.00059 -0.00072 2.26774 R2 2.55883 0.00133 0.00629 -0.00110 0.00519 2.56401 R3 2.94302 0.00373 0.01486 0.00266 0.01752 2.96054 R4 1.83583 -0.00092 -0.00022 -0.00118 -0.00139 1.83444 R5 2.90350 -0.00042 0.00200 -0.00269 -0.00069 2.90281 R6 2.28649 0.00006 -0.00098 0.00026 -0.00072 2.28577 R7 2.91128 -0.00003 -0.00044 -0.00013 -0.00058 2.91070 R8 2.91128 -0.00003 -0.00044 -0.00013 -0.00058 2.91070 R9 2.07803 0.00006 -0.00037 0.00061 0.00025 2.07827 R10 2.07061 0.00001 -0.00029 0.00028 -0.00001 2.07060 R11 2.06917 -0.00001 -0.00010 0.00008 -0.00002 2.06914 R12 2.06719 0.00000 0.00015 -0.00003 0.00012 2.06731 R13 2.06917 -0.00001 -0.00010 0.00008 -0.00002 2.06914 R14 2.07061 0.00001 -0.00029 0.00028 -0.00001 2.07060 R15 2.06719 0.00000 0.00015 -0.00003 0.00012 2.06731 A1 2.11289 0.00055 0.00251 0.00038 0.00289 2.11578 A2 2.11303 -0.00019 -0.00065 0.00015 -0.00050 2.11253 A3 2.05726 -0.00035 -0.00186 -0.00053 -0.00239 2.05488 A4 1.93691 0.00031 0.00064 -0.00061 0.00003 1.93694 A5 2.14399 -0.00041 -0.00053 -0.00223 -0.00277 2.14122 A6 2.04042 -0.00011 -0.00007 -0.00147 -0.00153 2.03889 A7 2.09877 0.00052 0.00060 0.00370 0.00430 2.10307 A8 1.90065 0.00001 0.00023 0.00012 0.00040 1.90105 A9 1.90065 0.00001 0.00023 0.00012 0.00040 1.90105 A10 1.95132 -0.00006 -0.00218 -0.00091 -0.00313 1.94819 A11 1.94737 0.00010 0.00164 0.00055 0.00226 1.94963 A12 1.88221 -0.00003 -0.00002 0.00006 0.00003 1.88223 A13 1.88221 -0.00003 -0.00002 0.00006 0.00003 1.88223 A14 1.95111 -0.00007 -0.00075 -0.00001 -0.00077 1.95034 A15 1.92312 -0.00001 0.00059 -0.00087 -0.00028 1.92284 A16 1.91496 0.00012 0.00046 0.00106 0.00152 1.91648 A17 1.88720 0.00002 -0.00030 0.00021 -0.00010 1.88711 A18 1.88755 -0.00001 0.00026 -0.00002 0.00024 1.88779 A19 1.89875 -0.00006 -0.00027 -0.00038 -0.00064 1.89811 A20 1.92312 -0.00001 0.00059 -0.00087 -0.00028 1.92284 A21 1.95111 -0.00007 -0.00075 -0.00001 -0.00077 1.95034 A22 1.91496 0.00012 0.00046 0.00106 0.00152 1.91648 A23 1.88720 0.00002 -0.00030 0.00021 -0.00010 1.88711 A24 1.89875 -0.00006 -0.00027 -0.00038 -0.00064 1.89811 A25 1.88755 -0.00001 0.00026 -0.00002 0.00024 1.88779 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -2.07804 0.00007 0.00124 0.00041 0.00163 -2.07641 D8 2.07804 -0.00007 -0.00124 -0.00041 -0.00163 2.07641 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.06356 0.00007 0.00124 0.00041 0.00163 1.06518 D11 -1.06356 -0.00007 -0.00124 -0.00041 -0.00163 -1.06518 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 1.08474 -0.00005 0.00264 -0.00790 -0.00526 1.07948 D14 -3.09942 -0.00007 0.00214 -0.00823 -0.00608 -3.10550 D15 -1.00924 -0.00007 0.00248 -0.00858 -0.00609 -1.01533 D16 -3.09995 0.00003 0.00426 -0.00733 -0.00308 -3.10303 D17 -1.00092 0.00001 0.00377 -0.00766 -0.00390 -1.00482 D18 1.08926 0.00000 0.00410 -0.00800 -0.00391 1.08536 D19 -1.03597 0.00004 0.00518 -0.00690 -0.00172 -1.03770 D20 1.06306 0.00001 0.00469 -0.00723 -0.00254 1.06051 D21 -3.12995 0.00001 0.00503 -0.00758 -0.00255 -3.13250 D22 3.09942 0.00007 -0.00214 0.00823 0.00608 3.10550 D23 -1.08474 0.00005 -0.00264 0.00790 0.00526 -1.07948 D24 1.00924 0.00007 -0.00248 0.00858 0.00609 1.01533 D25 1.00092 -0.00001 -0.00377 0.00766 0.00390 1.00482 D26 3.09995 -0.00003 -0.00426 0.00733 0.00308 3.10303 D27 -1.08926 -0.00000 -0.00410 0.00800 0.00391 -1.08536 D28 -1.06306 -0.00001 -0.00469 0.00723 0.00254 -1.06051 D29 1.03597 -0.00004 -0.00518 0.00690 0.00172 1.03770 D30 3.12995 -0.00001 -0.00503 0.00758 0.00255 3.13250 Item Value Threshold Converged? Maximum Force 0.003733 0.002500 NO RMS Force 0.000508 0.001667 YES Maximum Displacement 0.012867 0.010000 NO RMS Displacement 0.004891 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200037 0.000000 3 O 2.229172 1.356818 0.000000 4 C 2.415214 1.566651 2.504774 0.000000 5 C 3.804882 2.722686 3.028986 1.536102 0.000000 6 C 4.715935 3.745159 4.096858 2.503316 1.540276 7 C 4.715935 3.745159 4.096858 2.503316 1.540276 8 O 2.731638 2.372224 3.567755 1.209578 2.389264 9 H 3.024457 1.930388 0.970742 2.480408 2.470733 10 H 3.995477 2.803044 2.581306 2.194123 1.099774 11 H 4.586465 3.682340 3.938779 2.779706 2.196271 12 H 5.705457 4.660121 4.807626 3.462616 2.175873 13 H 4.937819 4.145104 4.782704 2.719776 2.170516 14 H 5.705457 4.660121 4.807626 3.462616 2.175873 15 H 4.586465 3.682340 3.938779 2.779706 2.196271 16 H 4.937819 4.145104 4.782704 2.719776 2.170516 6 7 8 9 10 6 C 0.000000 7 C 2.549463 0.000000 8 O 2.959353 2.959353 0.000000 9 H 3.542630 3.542630 3.671936 0.000000 10 H 2.149442 2.149442 3.285092 1.764043 0.000000 11 H 1.095712 3.510576 3.303555 3.471490 2.502389 12 H 1.094943 2.777487 3.966374 4.094662 2.487065 13 H 1.093975 2.808244 2.697970 4.370221 3.059990 14 H 2.777487 1.094943 3.966374 4.094662 2.487065 15 H 3.510576 1.095712 3.303555 3.471490 2.502389 16 H 2.808244 1.093975 2.697970 4.370221 3.059990 11 12 13 14 15 11 H 0.000000 12 H 1.773660 0.000000 13 H 1.773317 1.779296 0.000000 14 H 3.781061 2.555649 3.141907 0.000000 15 H 4.363100 3.781061 3.820059 1.773660 0.000000 16 H 3.820059 3.141907 2.623868 1.779296 1.773317 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.264694 2.252152 0.000000 2 6 0 -1.147699 1.057832 0.000000 3 8 0 -2.233862 0.244686 0.000000 4 6 0 0.266993 0.384749 0.000000 5 6 0 0.460552 -1.139109 0.000000 6 6 0 1.223573 -1.545693 1.274731 7 6 0 1.223573 -1.545693 -1.274731 8 8 0 1.223573 1.125042 0.000000 9 1 0 -1.968870 -0.689188 0.000000 10 1 0 -0.502613 -1.669973 0.000000 11 1 0 0.663444 -1.291685 2.181550 12 1 0 1.405185 -2.625465 1.277824 13 1 0 2.186069 -1.027044 1.311934 14 1 0 1.405185 -2.625465 -1.277824 15 1 0 0.663444 -1.291685 -2.181550 16 1 0 2.186069 -1.027044 -1.311934 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2721762 1.3624080 1.2186938 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.4898043848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 2.05D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') SCF Done: E(RB+HF-LYP) = -421.006356711 A.U. after 10 cycles Convg = 0.2806D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000992368 RMS 0.000161592 Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.70D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00250 0.01226 0.01747 0.02586 Eigenvalues --- 0.03061 0.04005 0.04129 0.04750 0.05421 Eigenvalues --- 0.05423 0.05596 0.05609 0.05860 0.15145 Eigenvalues --- 0.15830 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16215 0.16505 0.17480 0.19287 0.24870 Eigenvalues --- 0.25532 0.27114 0.27394 0.27741 0.29541 Eigenvalues --- 0.34270 0.34496 0.34533 0.34578 0.34603 Eigenvalues --- 0.34613 0.34617 0.35398 0.69414 0.85435 Eigenvalues --- 0.93863 1.063011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.01116 0.11420 -0.10294 -0.02630 -0.00258 DIIS coeff's: 0.00646 Cosine: 0.882 > 0.500 Length: 1.091 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00140509 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26774 -0.00013 -0.00034 0.00017 -0.00017 2.26757 R2 2.56401 -0.00099 0.00039 -0.00076 -0.00037 2.56365 R3 2.96054 0.00042 0.00194 0.00101 0.00295 2.96349 R4 1.83444 -0.00034 -0.00078 0.00026 -0.00053 1.83391 R5 2.90281 -0.00045 -0.00001 -0.00121 -0.00123 2.90159 R6 2.28577 -0.00028 -0.00020 -0.00015 -0.00035 2.28542 R7 2.91070 0.00003 -0.00005 0.00009 0.00005 2.91075 R8 2.91070 0.00003 -0.00005 0.00009 0.00005 2.91075 R9 2.07827 -0.00009 -0.00011 -0.00012 -0.00023 2.07804 R10 2.07060 0.00000 -0.00008 0.00007 -0.00001 2.07059 R11 2.06914 0.00003 -0.00004 0.00012 0.00008 2.06922 R12 2.06731 -0.00003 0.00002 -0.00009 -0.00006 2.06725 R13 2.06914 0.00003 -0.00004 0.00012 0.00008 2.06922 R14 2.07060 0.00000 -0.00008 0.00007 -0.00001 2.07059 R15 2.06731 -0.00003 0.00002 -0.00009 -0.00006 2.06725 A1 2.11578 -0.00007 -0.00012 0.00035 0.00023 2.11601 A2 2.11253 -0.00021 0.00008 -0.00106 -0.00098 2.11155 A3 2.05488 0.00028 0.00004 0.00071 0.00076 2.05563 A4 1.93694 0.00001 0.00022 -0.00004 0.00017 1.93711 A5 2.14122 0.00020 0.00005 0.00041 0.00045 2.14168 A6 2.03889 -0.00022 -0.00011 -0.00083 -0.00094 2.03795 A7 2.10307 0.00002 0.00007 0.00042 0.00049 2.10356 A8 1.90105 0.00001 0.00004 0.00015 0.00021 1.90126 A9 1.90105 0.00001 0.00004 0.00015 0.00021 1.90126 A10 1.94819 0.00004 -0.00044 0.00108 0.00064 1.94883 A11 1.94963 -0.00003 0.00032 -0.00050 -0.00017 1.94947 A12 1.88223 -0.00002 0.00000 -0.00044 -0.00044 1.88179 A13 1.88223 -0.00002 0.00000 -0.00044 -0.00044 1.88179 A14 1.95034 0.00003 -0.00019 0.00025 0.00006 1.95040 A15 1.92284 0.00003 0.00013 0.00012 0.00024 1.92308 A16 1.91648 -0.00004 0.00018 -0.00036 -0.00018 1.91630 A17 1.88711 -0.00002 -0.00007 0.00011 0.00004 1.88714 A18 1.88779 -0.00001 0.00004 -0.00019 -0.00015 1.88764 A19 1.89811 0.00001 -0.00009 0.00008 -0.00001 1.89810 A20 1.92284 0.00003 0.00013 0.00012 0.00024 1.92308 A21 1.95034 0.00003 -0.00019 0.00025 0.00006 1.95040 A22 1.91648 -0.00004 0.00018 -0.00036 -0.00018 1.91630 A23 1.88711 -0.00002 -0.00007 0.00011 0.00004 1.88714 A24 1.89811 0.00001 -0.00009 0.00008 -0.00001 1.89810 A25 1.88779 -0.00001 0.00004 -0.00019 -0.00015 1.88764 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -2.07641 -0.00001 0.00024 -0.00021 0.00003 -2.07638 D8 2.07641 0.00001 -0.00024 0.00021 -0.00003 2.07638 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.06518 -0.00001 0.00024 -0.00021 0.00003 1.06521 D11 -1.06518 0.00001 -0.00024 0.00021 -0.00003 -1.06521 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 1.07948 0.00000 0.00067 0.00063 0.00131 1.08078 D14 -3.10550 0.00002 0.00055 0.00101 0.00156 -3.10394 D15 -1.01533 0.00002 0.00062 0.00095 0.00158 -1.01375 D16 -3.10303 0.00001 0.00099 0.00061 0.00160 -3.10143 D17 -1.00482 0.00003 0.00086 0.00099 0.00185 -1.00296 D18 1.08536 0.00003 0.00094 0.00093 0.00187 1.08723 D19 -1.03770 -0.00004 0.00118 -0.00050 0.00068 -1.03702 D20 1.06051 -0.00002 0.00105 -0.00012 0.00094 1.06145 D21 -3.13250 -0.00002 0.00113 -0.00018 0.00095 -3.13155 D22 3.10550 -0.00002 -0.00055 -0.00101 -0.00156 3.10394 D23 -1.07948 -0.00000 -0.00067 -0.00063 -0.00131 -1.08078 D24 1.01533 -0.00002 -0.00062 -0.00095 -0.00158 1.01375 D25 1.00482 -0.00003 -0.00086 -0.00099 -0.00185 1.00296 D26 3.10303 -0.00001 -0.00099 -0.00061 -0.00160 3.10143 D27 -1.08536 -0.00003 -0.00094 -0.00093 -0.00187 -1.08723 D28 -1.06051 0.00002 -0.00105 0.00012 -0.00094 -1.06145 D29 1.03770 0.00004 -0.00118 0.00050 -0.00068 1.03702 D30 3.13250 0.00002 -0.00113 0.00018 -0.00095 3.13155 Item Value Threshold Converged? Maximum Force 0.000992 0.002500 YES RMS Force 0.000162 0.001667 YES Maximum Displacement 0.006322 0.010000 YES RMS Displacement 0.001405 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.3568 -DE/DX = -0.001 ! ! R3 R(2,4) 1.5667 -DE/DX = 0.0004 ! ! R4 R(3,9) 0.9707 -DE/DX = -0.0003 ! ! R5 R(4,5) 1.5361 -DE/DX = -0.0005 ! ! R6 R(4,8) 1.2096 -DE/DX = -0.0003 ! ! R7 R(5,6) 1.5403 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5403 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0998 -DE/DX = -0.0001 ! ! R10 R(6,11) 1.0957 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0949 -DE/DX = 0.0 ! ! R12 R(6,13) 1.094 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0949 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0957 -DE/DX = 0.0 ! ! R15 R(7,16) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.2253 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 121.039 -DE/DX = -0.0002 ! ! A3 A(3,2,4) 117.7358 -DE/DX = 0.0003 ! ! A4 A(2,3,9) 110.9784 -DE/DX = 0.0 ! ! A5 A(2,4,5) 122.6831 -DE/DX = 0.0002 ! ! A6 A(2,4,8) 116.8197 -DE/DX = -0.0002 ! ! A7 A(5,4,8) 120.4972 -DE/DX = 0.0 ! ! A8 A(4,5,6) 108.9223 -DE/DX = 0.0 ! ! A9 A(4,5,7) 108.9223 -DE/DX = 0.0 ! ! A10 A(4,5,10) 111.6232 -DE/DX = 0.0 ! ! A11 A(6,5,7) 111.7058 -DE/DX = 0.0 ! ! A12 A(6,5,10) 107.844 -DE/DX = 0.0 ! ! A13 A(7,5,10) 107.844 -DE/DX = 0.0 ! ! A14 A(5,6,11) 111.7462 -DE/DX = 0.0 ! ! A15 A(5,6,12) 110.1705 -DE/DX = 0.0 ! ! A16 A(5,6,13) 109.8062 -DE/DX = 0.0 ! ! A17 A(11,6,12) 108.1232 -DE/DX = 0.0 ! ! A18 A(11,6,13) 108.1625 -DE/DX = 0.0 ! ! A19 A(12,6,13) 108.7537 -DE/DX = 0.0 ! ! A20 A(5,7,14) 110.1705 -DE/DX = 0.0 ! ! A21 A(5,7,15) 111.7462 -DE/DX = 0.0 ! ! A22 A(5,7,16) 109.8062 -DE/DX = 0.0 ! ! A23 A(14,7,15) 108.1232 -DE/DX = 0.0 ! ! A24 A(14,7,16) 108.7537 -DE/DX = 0.0 ! ! A25 A(15,7,16) 108.1625 -DE/DX = 0.0 ! ! D1 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D2 D(4,2,3,9) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,4,8) 0.0 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(3,2,4,8) 180.0 -DE/DX = 0.0 ! ! D7 D(2,4,5,6) -118.9694 -DE/DX = 0.0 ! ! D8 D(2,4,5,7) 118.9694 -DE/DX = 0.0 ! ! D9 D(2,4,5,10) 0.0 -DE/DX = 0.0 ! ! D10 D(8,4,5,6) 61.0306 -DE/DX = 0.0 ! ! D11 D(8,4,5,7) -61.0306 -DE/DX = 0.0 ! ! D12 D(8,4,5,10) 180.0 -DE/DX = 0.0 ! ! D13 D(4,5,6,11) 61.8494 -DE/DX = 0.0 ! ! D14 D(4,5,6,12) -177.9319 -DE/DX = 0.0 ! ! D15 D(4,5,6,13) -58.1739 -DE/DX = 0.0 ! ! D16 D(7,5,6,11) -177.7904 -DE/DX = 0.0 ! ! D17 D(7,5,6,12) -57.5717 -DE/DX = 0.0 ! ! D18 D(7,5,6,13) 62.1863 -DE/DX = 0.0 ! ! D19 D(10,5,6,11) -59.4556 -DE/DX = 0.0 ! ! D20 D(10,5,6,12) 60.763 -DE/DX = 0.0 ! ! D21 D(10,5,6,13) -179.4789 -DE/DX = 0.0 ! ! D22 D(4,5,7,14) 177.9319 -DE/DX = 0.0 ! ! D23 D(4,5,7,15) -61.8494 -DE/DX = 0.0 ! ! D24 D(4,5,7,16) 58.1739 -DE/DX = 0.0 ! ! D25 D(6,5,7,14) 57.5717 -DE/DX = 0.0 ! ! D26 D(6,5,7,15) 177.7904 -DE/DX = 0.0 ! ! D27 D(6,5,7,16) -62.1863 -DE/DX = 0.0 ! ! D28 D(10,5,7,14) -60.763 -DE/DX = 0.0 ! ! D29 D(10,5,7,15) 59.4556 -DE/DX = 0.0 ! ! D30 D(10,5,7,16) 179.4789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200037 0.000000 3 O 2.229172 1.356818 0.000000 4 C 2.415214 1.566651 2.504774 0.000000 5 C 3.804882 2.722686 3.028986 1.536102 0.000000 6 C 4.715935 3.745159 4.096858 2.503316 1.540276 7 C 4.715935 3.745159 4.096858 2.503316 1.540276 8 O 2.731638 2.372224 3.567755 1.209578 2.389264 9 H 3.024457 1.930388 0.970742 2.480408 2.470733 10 H 3.995477 2.803044 2.581306 2.194123 1.099774 11 H 4.586465 3.682340 3.938779 2.779706 2.196271 12 H 5.705457 4.660121 4.807626 3.462616 2.175873 13 H 4.937819 4.145104 4.782704 2.719776 2.170516 14 H 5.705457 4.660121 4.807626 3.462616 2.175873 15 H 4.586465 3.682340 3.938779 2.779706 2.196271 16 H 4.937819 4.145104 4.782704 2.719776 2.170516 6 7 8 9 10 6 C 0.000000 7 C 2.549463 0.000000 8 O 2.959353 2.959353 0.000000 9 H 3.542630 3.542630 3.671936 0.000000 10 H 2.149442 2.149442 3.285092 1.764043 0.000000 11 H 1.095712 3.510576 3.303555 3.471490 2.502389 12 H 1.094943 2.777487 3.966374 4.094662 2.487065 13 H 1.093975 2.808244 2.697970 4.370221 3.059990 14 H 2.777487 1.094943 3.966374 4.094662 2.487065 15 H 3.510576 1.095712 3.303555 3.471490 2.502389 16 H 2.808244 1.093975 2.697970 4.370221 3.059990 11 12 13 14 15 11 H 0.000000 12 H 1.773660 0.000000 13 H 1.773317 1.779296 0.000000 14 H 3.781061 2.555649 3.141907 0.000000 15 H 4.363100 3.781061 3.820059 1.773660 0.000000 16 H 3.820059 3.141907 2.623868 1.779296 1.773317 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.264694 2.252152 0.000000 2 6 0 -1.147699 1.057832 0.000000 3 8 0 -2.233862 0.244686 0.000000 4 6 0 0.266993 0.384749 0.000000 5 6 0 0.460552 -1.139109 0.000000 6 6 0 1.223573 -1.545693 1.274731 7 6 0 1.223573 -1.545693 -1.274731 8 8 0 1.223573 1.125042 0.000000 9 1 0 -1.968870 -0.689188 0.000000 10 1 0 -0.502613 -1.669973 0.000000 11 1 0 0.663444 -1.291685 2.181550 12 1 0 1.405185 -2.625465 1.277824 13 1 0 2.186069 -1.027044 1.311934 14 1 0 1.405185 -2.625465 -1.277824 15 1 0 0.663444 -1.291685 -2.181550 16 1 0 2.186069 -1.027044 -1.311934 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2721762 1.3624080 1.2186938 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21377 -19.17485 -19.15264 -10.33371 -10.30584 Alpha occ. eigenvalues -- -10.23513 -10.20400 -10.20400 -1.11781 -1.07325 Alpha occ. eigenvalues -- -1.03389 -0.82849 -0.71159 -0.69440 -0.63863 Alpha occ. eigenvalues -- -0.59633 -0.53598 -0.47552 -0.47226 -0.46500 Alpha occ. eigenvalues -- -0.45209 -0.43586 -0.41548 -0.41418 -0.39587 Alpha occ. eigenvalues -- -0.38940 -0.36977 -0.36421 -0.32966 -0.30561 Alpha occ. eigenvalues -- -0.26489 Alpha virt. eigenvalues -- -0.08467 0.02843 0.05393 0.08868 0.12188 Alpha virt. eigenvalues -- 0.13628 0.14294 0.16223 0.17002 0.17837 Alpha virt. eigenvalues -- 0.17940 0.21972 0.23443 0.23502 0.26272 Alpha virt. eigenvalues -- 0.37418 0.40807 0.47537 0.48619 0.51609 Alpha virt. eigenvalues -- 0.51637 0.55160 0.58276 0.59847 0.61654 Alpha virt. eigenvalues -- 0.65174 0.67587 0.67677 0.70737 0.70750 Alpha virt. eigenvalues -- 0.74585 0.79740 0.80186 0.81664 0.83162 Alpha virt. eigenvalues -- 0.85588 0.86797 0.89140 0.89422 0.91303 Alpha virt. eigenvalues -- 0.92452 0.93837 0.95234 0.98986 0.99458 Alpha virt. eigenvalues -- 1.02317 1.04871 1.07847 1.08360 1.15427 Alpha virt. eigenvalues -- 1.22872 1.27447 1.29769 1.36122 1.38872 Alpha virt. eigenvalues -- 1.40489 1.46595 1.51738 1.54449 1.60637 Alpha virt. eigenvalues -- 1.65970 1.66896 1.72155 1.74520 1.75267 Alpha virt. eigenvalues -- 1.75374 1.79038 1.82432 1.84678 1.88771 Alpha virt. eigenvalues -- 1.92731 1.95101 1.97772 2.00293 2.02861 Alpha virt. eigenvalues -- 2.04921 2.09229 2.14534 2.16945 2.22472 Alpha virt. eigenvalues -- 2.22705 2.31837 2.34033 2.34630 2.39850 Alpha virt. eigenvalues -- 2.47447 2.51005 2.52790 2.62152 2.62964 Alpha virt. eigenvalues -- 2.63708 2.71201 2.77482 2.90080 2.95158 Alpha virt. eigenvalues -- 3.02476 3.16747 3.77879 4.01990 4.06530 Alpha virt. eigenvalues -- 4.18050 4.25872 4.34422 4.54759 4.76349 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.395604 2 C 0.527343 3 O -0.565473 4 C 0.391725 5 C -0.185406 6 C -0.442932 7 C -0.442932 8 O -0.404573 9 H 0.417085 10 H 0.110304 11 H 0.155769 12 H 0.157180 13 H 0.182282 14 H 0.157180 15 H 0.155769 16 H 0.182282 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.395604 2 C 0.527343 3 O -0.148388 4 C 0.391725 5 C -0.075102 6 C 0.052299 7 C 0.052299 8 O -0.404573 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1054.8164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4812 Y= -5.4730 Z= -0.0000 Tot= 5.4941 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H8O3\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\methyl_oxobutanoic_acid_3441\\0,1\O,2. 0390181674,-1.5855737301,0.\C,1.4680816465,-0.5300546197,0.\O,2.153972 8381,0.640632414,0.\C,-0.0969192161,-0.4581744162,0.\C,-0.866208235,0. 8714132007,0.\C,-1.7271863874,0.9503290291,1.2747313695\C,-1.727186387 4,0.9503290291,-1.2747313695\O,-0.6916142477,-1.5114626588,0.\H,1.5476 049699,1.3986943554,0.\H,-0.1842374205,1.7342106294,0.\H,-1.1123880904 ,0.9333813878,2.1815500654\H,-2.3132699749,1.8752055692,1.2778244662\H ,-2.4132770023,0.0990497811,1.3119338901\H,-2.3132699749,1.8752055692, -1.2778244662\H,-1.1123880904,0.9333813878,-2.1815500654\H,-2.41327700 23,0.0990497811,-1.3119338901\\Version=IA64L-G03RevC.02\State=1-A'\HF= -421.0063567\RMSD=2.806e-09\RMSF=2.834e-04\Dipole=-1.0094271,1.9113824 ,0.\PG=CS [SG(C3H2O3),X(C2H6)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 2 minutes 56.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 16:25:06 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2836.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3288. 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 17-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 ------------------------------------------------- ---------------------------- methyl_oxobutanoic_acid_3441 ---------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.0390181674,-1.5855737301,0. C,0,1.4680816465,-0.5300546197,0. O,0,2.1539728381,0.640632414,0. C,0,-0.0969192161,-0.4581744162,0. C,0,-0.866208235,0.8714132007,0. C,0,-1.7271863874,0.9503290291,1.2747313695 C,0,-1.7271863874,0.9503290291,-1.2747313695 O,0,-0.6916142477,-1.5114626588,0. H,0,1.5476049699,1.3986943554,0. H,0,-0.1842374205,1.7342106294,0. H,0,-1.1123880904,0.9333813878,2.1815500654 H,0,-2.3132699749,1.8752055692,1.2778244662 H,0,-2.4132770023,0.0990497811,1.3119338901 H,0,-2.3132699749,1.8752055692,-1.2778244662 H,0,-1.1123880904,0.9333813878,-2.1815500654 H,0,-2.4132770023,0.0990497811,-1.3119338901 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200037 0.000000 3 O 2.229172 1.356818 0.000000 4 C 2.415214 1.566651 2.504774 0.000000 5 C 3.804882 2.722686 3.028986 1.536102 0.000000 6 C 4.715935 3.745159 4.096858 2.503316 1.540276 7 C 4.715935 3.745159 4.096858 2.503316 1.540276 8 O 2.731638 2.372224 3.567755 1.209578 2.389264 9 H 3.024457 1.930388 0.970742 2.480408 2.470733 10 H 3.995477 2.803044 2.581306 2.194123 1.099774 11 H 4.586465 3.682340 3.938779 2.779706 2.196271 12 H 5.705457 4.660121 4.807626 3.462616 2.175873 13 H 4.937819 4.145104 4.782704 2.719776 2.170516 14 H 5.705457 4.660121 4.807626 3.462616 2.175873 15 H 4.586465 3.682340 3.938779 2.779706 2.196271 16 H 4.937819 4.145104 4.782704 2.719776 2.170516 6 7 8 9 10 6 C 0.000000 7 C 2.549463 0.000000 8 O 2.959353 2.959353 0.000000 9 H 3.542630 3.542630 3.671936 0.000000 10 H 2.149442 2.149442 3.285092 1.764043 0.000000 11 H 1.095712 3.510576 3.303555 3.471490 2.502389 12 H 1.094943 2.777487 3.966374 4.094662 2.487065 13 H 1.093975 2.808244 2.697970 4.370221 3.059990 14 H 2.777487 1.094943 3.966374 4.094662 2.487065 15 H 3.510576 1.095712 3.303555 3.471490 2.502389 16 H 2.808244 1.093975 2.697970 4.370221 3.059990 11 12 13 14 15 11 H 0.000000 12 H 1.773660 0.000000 13 H 1.773317 1.779296 0.000000 14 H 3.781061 2.555649 3.141907 0.000000 15 H 4.363100 3.781061 3.820059 1.773660 0.000000 16 H 3.820059 3.141907 2.623868 1.779296 1.773317 16 16 H 0.000000 Framework group CS[SG(C3H2O3),X(C2H6)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.264694 2.252152 0.000000 2 6 0 -1.147699 1.057832 0.000000 3 8 0 -2.233862 0.244686 0.000000 4 6 0 0.266993 0.384749 0.000000 5 6 0 0.460552 -1.139109 0.000000 6 6 0 1.223573 -1.545693 1.274731 7 6 0 1.223573 -1.545693 -1.274731 8 8 0 1.223573 1.125042 0.000000 9 1 0 -1.968870 -0.689188 0.000000 10 1 0 -0.502613 -1.669973 0.000000 11 1 0 0.663444 -1.291685 2.181550 12 1 0 1.405185 -2.625465 1.277824 13 1 0 2.186069 -1.027044 1.311934 14 1 0 1.405185 -2.625465 -1.277824 15 1 0 0.663444 -1.291685 -2.181550 16 1 0 2.186069 -1.027044 -1.311934 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2721762 1.3624080 1.2186938 112 basis functions, 168 primitive gaussians, 112 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.4898043848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 2.05D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') SCF Done: E(RPBE+HF-PBE) = -418.252100957 A.U. after 12 cycles Convg = 0.4700D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 112 NOA= 31 NOB= 31 NVA= 81 NVB= 81 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -78.6645 Anisotropy = 663.4603 XX= -207.7854 YX= 42.4918 ZX= 0.0000 XY= -20.8463 YY= -391.8504 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 363.6424 Eigenvalues: -392.4846 -207.1512 363.6424 2 C Isotropic = 66.6356 Anisotropy = 76.8506 XX= -17.5880 YX= 7.6500 ZX= 0.0000 XY= -15.5073 YY= 117.7553 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 99.7393 Eigenvalues: -17.7020 99.7393 117.8693 3 O Isotropic = 174.8601 Anisotropy = 147.5175 XX= 213.7020 YX= 107.2406 ZX= -0.0000 XY= 94.2990 YY= 37.6732 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 273.2051 Eigenvalues: -8.1073 259.4825 273.2051 4 C Isotropic = 25.2525 Anisotropy = 126.5367 XX= -45.1987 YX= 33.3217 ZX= 0.0000 XY= 52.4864 YY= 11.3459 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 109.6103 Eigenvalues: -68.3081 34.4553 109.6103 5 C Isotropic = 170.2883 Anisotropy = 18.8209 XX= 150.6947 YX= -6.9606 ZX= -0.0000 XY= -5.0214 YY= 181.7189 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 178.4514 Eigenvalues: 149.5780 178.4514 182.8356 6 C Isotropic = 185.5424 Anisotropy = 28.6871 XX= 179.7617 YX= -1.9114 ZX= 13.6819 XY= -2.3838 YY= 180.5876 ZY= -7.6805 XZ= 9.4736 YZ= -7.2762 ZZ= 196.2778 Eigenvalues: 173.3584 178.6016 204.6671 7 C Isotropic = 185.5424 Anisotropy = 28.6871 XX= 179.7617 YX= -1.9114 ZX= -13.6819 XY= -2.3838 YY= 180.5876 ZY= 7.6805 XZ= -9.4736 YZ= 7.2762 ZZ= 196.2778 Eigenvalues: 173.3584 178.6016 204.6671 8 O Isotropic = -336.2412 Anisotropy = 1127.9643 XX= -840.4216 YX= -303.0179 ZX= -0.0000 XY= -253.6791 YY= -584.0370 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 415.7351 Eigenvalues: -1018.6786 -405.7800 415.7351 9 H Isotropic = 24.5991 Anisotropy = 7.1503 XX= 25.5689 YX= -1.2945 ZX= -0.0000 XY= -0.0172 YY= 29.2526 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.9757 Eigenvalues: 18.9757 25.4556 29.3659 10 H Isotropic = 29.5833 Anisotropy = 7.5182 XX= 34.5621 YX= -0.9070 ZX= -0.0000 XY= 1.8807 YY= 27.4912 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 26.6965 Eigenvalues: 26.6965 27.4579 34.5954 11 H Isotropic = 30.6503 Anisotropy = 10.9199 XX= 28.2186 YX= -1.3386 ZX= -1.2902 XY= -0.9965 YY= 26.1453 ZY= 0.4076 XZ= -2.3315 YZ= -0.3319 ZZ= 37.5869 Eigenvalues: 25.5756 28.4450 37.9302 12 H Isotropic = 30.7978 Anisotropy = 10.4873 XX= 27.1081 YX= -2.6800 ZX= 0.9236 XY= -2.1429 YY= 35.9740 ZY= -2.5828 XZ= 1.6314 YZ= -3.3460 ZZ= 29.3114 Eigenvalues: 26.3631 28.2411 37.7894 13 H Isotropic = 30.3399 Anisotropy = 9.3458 XX= 34.2884 YX= 3.0176 ZX= 2.3285 XY= 2.9999 YY= 28.1470 ZY= 0.0565 XZ= 3.9243 YZ= -0.1759 ZZ= 28.5842 Eigenvalues: 26.0177 28.4315 36.5704 14 H Isotropic = 30.7978 Anisotropy = 10.4873 XX= 27.1081 YX= -2.6800 ZX= -0.9236 XY= -2.1429 YY= 35.9740 ZY= 2.5828 XZ= -1.6314 YZ= 3.3460 ZZ= 29.3114 Eigenvalues: 26.3631 28.2411 37.7894 15 H Isotropic = 30.6503 Anisotropy = 10.9199 XX= 28.2186 YX= -1.3386 ZX= 1.2902 XY= -0.9965 YY= 26.1453 ZY= -0.4076 XZ= 2.3315 YZ= 0.3319 ZZ= 37.5869 Eigenvalues: 25.5756 28.4450 37.9302 16 H Isotropic = 30.3399 Anisotropy = 9.3458 XX= 34.2884 YX= 3.0176 ZX= -2.3285 XY= 2.9999 YY= 28.1470 ZY= -0.0565 XZ= -3.9243 YZ= 0.1759 ZZ= 28.5842 Eigenvalues: 26.0177 28.4315 36.5704 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17597 -19.15131 -19.12400 -10.32299 -10.29850 Alpha occ. eigenvalues -- -10.22495 -10.19367 -10.19333 -1.15793 -1.12382 Alpha occ. eigenvalues -- -1.07643 -0.85762 -0.73249 -0.71724 -0.65254 Alpha occ. eigenvalues -- -0.61968 -0.55342 -0.49298 -0.48744 -0.47296 Alpha occ. eigenvalues -- -0.45521 -0.45073 -0.42387 -0.41595 -0.40270 Alpha occ. eigenvalues -- -0.39956 -0.37659 -0.37540 -0.32948 -0.31689 Alpha occ. eigenvalues -- -0.26736 Alpha virt. eigenvalues -- -0.07196 0.05934 0.06745 0.12444 0.14785 Alpha virt. eigenvalues -- 0.16917 0.17676 0.18646 0.19870 0.20468 Alpha virt. eigenvalues -- 0.20766 0.25005 0.25917 0.26545 0.32109 Alpha virt. eigenvalues -- 0.41892 0.50828 0.62854 0.66571 0.69448 Alpha virt. eigenvalues -- 0.71543 0.73755 0.73801 0.74861 0.79235 Alpha virt. eigenvalues -- 0.81801 0.83872 0.86727 0.93114 0.93541 Alpha virt. eigenvalues -- 0.97534 0.99255 1.00796 1.05539 1.05562 Alpha virt. eigenvalues -- 1.07324 1.08908 1.12685 1.13913 1.23421 Alpha virt. eigenvalues -- 1.26291 1.43724 1.52712 1.53276 1.55695 Alpha virt. eigenvalues -- 1.60802 1.61367 1.62444 1.66139 1.70859 Alpha virt. eigenvalues -- 1.85949 1.87948 1.88819 1.94529 1.96656 Alpha virt. eigenvalues -- 1.98766 2.03548 2.03927 2.06001 2.06389 Alpha virt. eigenvalues -- 2.21411 2.23530 2.25099 2.26898 2.33654 Alpha virt. eigenvalues -- 2.35638 2.40128 2.42196 2.51618 2.56691 Alpha virt. eigenvalues -- 2.63374 2.66689 2.67104 2.72750 2.74443 Alpha virt. eigenvalues -- 2.76879 3.02958 3.03468 3.16676 3.20384 Alpha virt. eigenvalues -- 3.61751 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.444891 2 C 0.646839 3 O -0.464281 4 C 0.404777 5 C -0.417118 6 C -0.353719 7 C -0.353719 8 O -0.420075 9 H 0.278124 10 H 0.138378 11 H 0.156811 12 H 0.158258 13 H 0.177773 14 H 0.158258 15 H 0.156811 16 H 0.177773 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.444891 2 C 0.646839 3 O -0.186157 4 C 0.404777 5 C -0.278740 6 C 0.139123 7 C 0.139123 8 O -0.420075 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1055.2372 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6809 Y= -5.4454 Z= -0.0000 Tot= 5.4878 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H8O3\MILO\17-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\methyl_oxobutanoic_acid _3441\\0,1\O,0,2.0390181674,-1.5855737301,0.\C,0,1.4680816465,-0.53005 46197,0.\O,0,2.1539728381,0.640632414,0.\C,0,-0.0969192161,-0.45817441 62,0.\C,0,-0.866208235,0.8714132007,0.\C,0,-1.7271863874,0.9503290291, 1.2747313695\C,0,-1.7271863874,0.9503290291,-1.2747313695\O,0,-0.69161 42477,-1.5114626588,0.\H,0,1.5476049699,1.3986943554,0.\H,0,-0.1842374 205,1.7342106294,0.\H,0,-1.1123880904,0.9333813878,2.1815500654\H,0,-2 .3132699749,1.8752055692,1.2778244662\H,0,-2.4132770023,0.0990497811,1 .3119338901\H,0,-2.3132699749,1.8752055692,-1.2778244662\H,0,-1.112388 0904,0.9333813878,-2.1815500654\H,0,-2.4132770023,0.0990497811,-1.3119 338901\\Version=IA64L-G03RevC.02\State=1-A'\HF=-418.252101\RMSD=4.700e -09\Dipole=-1.0776282,1.8709172,0.\PG=CS [SG(C3H2O3),X(C2H6)]\\@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 16:25:33 2007.