Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5146.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5147. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------- acetic_acid_3335 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5292 0.4782 0. O 1.7508 0.4965 0. O -0.0559 1.5534 0. C -0.1828 -0.7759 0. H -0.9364 1.5812 0. H 0.0801 -1.3523 0.8883 H 0.0801 -1.3523 -0.8883 H -1.2651 -0.6288 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2217 estimate D2E/DX2 ! ! R2 R(1,3) 1.2241 estimate D2E/DX2 ! ! R3 R(1,4) 1.4421 estimate D2E/DX2 ! ! R4 R(3,5) 0.8809 estimate D2E/DX2 ! ! R5 R(4,6) 1.0911 estimate D2E/DX2 ! ! R6 R(4,7) 1.0911 estimate D2E/DX2 ! ! R7 R(4,8) 1.0923 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6958 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.4435 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8607 estimate D2E/DX2 ! ! A4 A(1,3,5) 120.3624 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.9042 estimate D2E/DX2 ! ! A6 A(1,4,7) 109.9042 estimate D2E/DX2 ! ! A7 A(1,4,8) 111.8453 estimate D2E/DX2 ! ! A8 A(6,4,7) 109.008 estimate D2E/DX2 ! ! A9 A(6,4,8) 108.0538 estimate D2E/DX2 ! ! A10 A(7,4,8) 108.0538 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,6) 59.9834 estimate D2E/DX2 ! ! D4 D(2,1,4,7) -59.9834 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -120.0166 estimate D2E/DX2 ! ! D7 D(3,1,4,7) 120.0166 estimate D2E/DX2 ! ! D8 D(3,1,4,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221737 0.000000 3 O 1.224090 2.093132 0.000000 4 C 1.442120 2.314695 2.332754 0.000000 5 H 1.834283 2.897864 0.880939 2.474638 0.000000 6 H 2.083626 2.645445 3.041491 1.091068 3.229206 7 H 2.083626 2.645445 3.041491 1.091068 3.229206 8 H 2.108308 3.218999 2.494827 1.092251 2.234311 6 7 8 6 H 0.000000 7 H 1.776600 0.000000 8 H 1.766944 1.766944 0.000000 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.129242 0.000000 2 8 0 0.706421 1.126042 0.000000 3 8 0 -1.213255 0.291749 0.000000 4 6 0 0.591888 -1.185817 0.000000 5 1 0 -1.755511 -0.402522 0.000000 6 1 0 1.212328 -1.313908 0.888300 7 1 0 1.212328 -1.313908 -0.888300 8 1 0 -0.165795 -1.972537 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2060803 10.2155857 5.7629672 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.8122269103 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+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') 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') 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) = -229.038336514 A.U. after 14 cycles Convg = 0.6502D-08 -V/T = 2.0057 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20391 -19.09739 -10.30476 -10.19991 -1.16597 Alpha occ. eigenvalues -- -0.99966 -0.76723 -0.69226 -0.52707 -0.49230 Alpha occ. eigenvalues -- -0.46556 -0.41191 -0.40494 -0.36775 -0.29421 Alpha occ. eigenvalues -- -0.24677 Alpha virt. eigenvalues -- 0.02668 0.05858 0.12310 0.14850 0.17648 Alpha virt. eigenvalues -- 0.24775 0.32950 0.39774 0.51736 0.58035 Alpha virt. eigenvalues -- 0.58880 0.60265 0.61935 0.66819 0.77971 Alpha virt. eigenvalues -- 0.80544 0.83614 0.84715 0.92754 0.93024 Alpha virt. eigenvalues -- 0.93615 1.01262 1.05641 1.10900 1.12734 Alpha virt. eigenvalues -- 1.34454 1.38518 1.43946 1.51998 1.59244 Alpha virt. eigenvalues -- 1.70032 1.75730 1.84314 1.84534 1.88271 Alpha virt. eigenvalues -- 1.89070 2.00188 2.10798 2.21223 2.22913 Alpha virt. eigenvalues -- 2.41612 2.54188 2.61209 2.68468 2.84133 Alpha virt. eigenvalues -- 2.88451 2.98967 3.20982 3.92008 4.08469 Alpha virt. eigenvalues -- 4.13384 4.43353 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.520841 2 O -0.474357 3 O -0.449223 4 C -0.541189 5 H 0.408926 6 H 0.203576 7 H 0.203576 8 H 0.127851 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.520841 2 O -0.474357 3 O -0.040297 4 C -0.006187 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 238.2427 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9973 Y= -4.1656 Z= -0.0000 Tot= 4.6196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.154917300 RMS 0.040762623 Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01532 0.02129 0.04019 0.07671 0.07848 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.34554 0.34689 0.34689 0.39296 Eigenvalues --- 0.76651 0.93594 0.946181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=3.102D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.196D-02. Angle between NR and scaled steps= 1.78 degrees. Angle between quadratic step and forces= 26.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06394073 RMS(Int)= 0.00259666 Iteration 2 RMS(Cart)= 0.00469104 RMS(Int)= 0.00015106 Iteration 3 RMS(Cart)= 0.00002023 RMS(Int)= 0.00014945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30875 0.00675 0.00000 0.00704 0.00704 2.31579 R2 2.31320 0.15492 0.00000 0.16343 0.16343 2.47663 R3 2.72521 0.05429 0.00000 0.13407 0.13407 2.85928 R4 1.66473 0.11638 0.00000 0.14950 0.14950 1.81423 R5 2.06182 0.00146 0.00000 0.00407 0.00407 2.06589 R6 2.06182 0.00146 0.00000 0.00407 0.00407 2.06589 R7 2.06405 0.00489 0.00000 0.01367 0.01367 2.07772 A1 2.05418 0.01864 0.00000 0.07115 0.07115 2.12533 A2 2.10213 -0.00038 0.00000 -0.00144 -0.00144 2.10070 A3 2.12687 -0.01826 0.00000 -0.06971 -0.06971 2.05716 A4 2.10072 -0.01388 0.00000 -0.08074 -0.08074 2.01998 A5 1.91819 -0.00084 0.00000 -0.00850 -0.00882 1.90937 A6 1.91819 -0.00084 0.00000 -0.00850 -0.00882 1.90937 A7 1.95207 0.00811 0.00000 0.05449 0.05419 2.00626 A8 1.90255 -0.00262 0.00000 -0.02982 -0.03014 1.87240 A9 1.88589 -0.00203 0.00000 -0.00474 -0.00502 1.88088 A10 1.88589 -0.00203 0.00000 -0.00474 -0.00502 1.88088 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 1.04691 -0.00215 0.00000 -0.02373 -0.02370 1.02321 D4 -1.04691 0.00215 0.00000 0.02373 0.02370 -1.02321 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -2.09468 -0.00215 0.00000 -0.02373 -0.02370 -2.11839 D7 2.09468 0.00215 0.00000 0.02373 0.02370 2.11839 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.154917 0.002500 NO RMS Force 0.040763 0.001667 NO Maximum Displacement 0.156810 0.010000 NO RMS Displacement 0.063651 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.225462 0.000000 3 O 1.310575 2.216009 0.000000 4 C 1.513065 2.380238 2.420892 0.000000 5 H 1.931842 3.043858 0.960052 2.480163 0.000000 6 H 2.140863 2.697025 3.137435 1.093220 3.248078 7 H 2.140863 2.697025 3.137435 1.093220 3.248078 8 H 2.213989 3.310688 2.594490 1.099483 2.225475 6 7 8 6 H 0.000000 7 H 1.760767 0.000000 8 H 1.771305 1.771305 0.000000 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.174536 0.000000 2 8 0 0.633888 1.223318 0.000000 3 8 0 -1.310497 0.160275 0.000000 4 6 0 0.721739 -1.155299 0.000000 5 1 0 -1.717944 -0.709027 0.000000 6 1 0 1.366781 -1.218349 0.880383 7 1 0 1.366781 -1.218349 -0.880383 8 1 0 0.066822 -2.038444 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0340202 9.6868169 5.3282388 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1765326716 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+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') 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') 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) = -229.067577750 A.U. after 14 cycles Convg = 0.4428D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033552623 RMS 0.009412103 Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01532 0.02167 0.04019 0.07276 0.07937 Eigenvalues --- 0.15234 0.16000 0.16000 0.16104 0.24738 Eigenvalues --- 0.25987 0.34583 0.34684 0.34689 0.39110 Eigenvalues --- 0.71640 0.84314 1.001841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16682 -0.16682 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02910206 RMS(Int)= 0.00149361 Iteration 2 RMS(Cart)= 0.00144651 RMS(Int)= 0.00006357 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00006354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31579 -0.02571 0.00117 -0.03243 -0.03126 2.28453 R2 2.47663 0.03355 0.02726 0.02504 0.05231 2.52893 R3 2.85928 0.00570 0.02236 0.00275 0.02512 2.88440 R4 1.81423 0.00860 0.02494 -0.00233 0.02261 1.83684 R5 2.06589 0.00051 0.00068 0.00129 0.00197 2.06785 R6 2.06589 0.00051 0.00068 0.00129 0.00197 2.06785 R7 2.07772 -0.00168 0.00228 -0.00712 -0.00484 2.07288 A1 2.12533 -0.00797 0.01187 -0.04493 -0.03306 2.09227 A2 2.10070 0.00798 -0.00024 0.03738 0.03714 2.13784 A3 2.05716 -0.00000 -0.01163 0.00755 -0.00408 2.05307 A4 2.01998 -0.01335 -0.01347 -0.08822 -0.10169 1.91829 A5 1.90937 -0.00143 -0.00147 -0.01041 -0.01201 1.89736 A6 1.90937 -0.00143 -0.00147 -0.01041 -0.01201 1.89736 A7 2.00626 -0.00109 0.00904 -0.01205 -0.00306 2.00320 A8 1.87240 0.00063 -0.00503 0.00391 -0.00133 1.87108 A9 1.88088 0.00176 -0.00084 0.01529 0.01441 1.89528 A10 1.88088 0.00176 -0.00084 0.01529 0.01441 1.89528 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 1.02321 -0.00045 -0.00395 -0.00365 -0.00754 1.01567 D4 -1.02321 0.00045 0.00395 0.00365 0.00754 -1.01567 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -2.11839 -0.00045 -0.00395 -0.00365 -0.00754 -2.12593 D7 2.11839 0.00045 0.00395 0.00365 0.00754 2.12593 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033553 0.002500 NO RMS Force 0.009412 0.001667 NO Maximum Displacement 0.114292 0.010000 NO RMS Displacement 0.029575 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208922 0.000000 3 O 1.338254 2.205518 0.000000 4 C 1.526358 2.402826 2.452642 0.000000 5 H 1.903073 3.001629 0.972016 2.417263 0.000000 6 H 2.144473 2.717427 3.164726 1.094261 3.188418 7 H 2.144473 2.717427 3.164726 1.094261 3.188418 8 H 2.221769 3.317868 2.613602 1.096922 2.151029 6 7 8 6 H 0.000000 7 H 1.761583 0.000000 8 H 1.779332 1.779332 0.000000 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.178454 0.000000 2 8 0 0.496199 1.280851 0.000000 3 8 0 -1.331763 0.046807 0.000000 4 6 0 0.837513 -1.097610 0.000000 5 1 0 -1.571264 -0.895240 0.000000 6 1 0 1.486801 -1.091347 0.880791 7 1 0 1.486801 -1.091347 -0.880791 8 1 0 0.257095 -2.028391 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1504191 9.4398655 5.2790477 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7507668170 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+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') 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') 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) = -229.070360976 A.U. after 13 cycles Convg = 0.9428D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017275368 RMS 0.003733154 Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.37D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01532 0.02128 0.04019 0.07320 0.08068 Eigenvalues --- 0.15584 0.16000 0.16041 0.16962 0.23778 Eigenvalues --- 0.28043 0.34444 0.34689 0.34703 0.39219 Eigenvalues --- 0.55359 0.82605 1.014081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.01521 0.05343 -0.06864 Cosine: 0.996 > 0.840 Length: 0.845 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00717257 RMS(Int)= 0.00004009 Iteration 2 RMS(Cart)= 0.00004848 RMS(Int)= 0.00002041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28453 -0.00409 0.00001 -0.00798 -0.00797 2.27656 R2 2.52893 0.01728 0.01201 0.01366 0.02568 2.55461 R3 2.88440 -0.00153 0.00958 -0.00982 -0.00023 2.88417 R4 1.83684 -0.00135 0.01061 -0.00881 0.00180 1.83864 R5 2.06785 -0.00021 0.00031 -0.00067 -0.00036 2.06749 R6 2.06785 -0.00021 0.00031 -0.00067 -0.00036 2.06749 R7 2.07288 -0.00102 0.00086 -0.00432 -0.00345 2.06943 A1 2.09227 0.00280 0.00438 0.00329 0.00767 2.09995 A2 2.13784 0.00018 0.00047 0.00461 0.00508 2.14292 A3 2.05307 -0.00298 -0.00485 -0.00790 -0.01275 2.04032 A4 1.91829 0.00313 -0.00709 0.01442 0.00734 1.92562 A5 1.89736 -0.00047 -0.00079 -0.00357 -0.00440 1.89296 A6 1.89736 -0.00047 -0.00079 -0.00357 -0.00440 1.89296 A7 2.00320 -0.00049 0.00367 -0.00699 -0.00333 1.99988 A8 1.87108 0.00045 -0.00209 0.00491 0.00275 1.87383 A9 1.89528 0.00052 -0.00013 0.00502 0.00488 1.90017 A10 1.89528 0.00052 -0.00013 0.00502 0.00488 1.90017 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 1.01567 0.00001 -0.00174 0.00096 -0.00075 1.01491 D4 -1.01567 -0.00001 0.00174 -0.00096 0.00075 -1.01491 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -2.12593 0.00001 -0.00174 0.00096 -0.00075 -2.12668 D7 2.12593 -0.00001 0.00174 -0.00096 0.00075 2.12668 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017275 0.002500 NO RMS Force 0.003733 0.001667 NO Maximum Displacement 0.016615 0.010000 NO RMS Displacement 0.007196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204704 0.000000 3 O 1.351841 2.218782 0.000000 4 C 1.526235 2.402429 2.454372 0.000000 5 H 1.920438 3.015352 0.972968 2.422365 0.000000 6 H 2.140971 2.714508 3.165826 1.094068 3.192327 7 H 2.140971 2.714508 3.165826 1.094068 3.192327 8 H 2.217954 3.312579 2.601958 1.095095 2.142319 6 7 8 6 H 0.000000 7 H 1.763055 0.000000 8 H 1.780805 1.780805 0.000000 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.183703 0.000000 2 8 0 0.457866 1.298006 0.000000 3 8 0 -1.338749 -0.003979 0.000000 4 6 0 0.872842 -1.068311 0.000000 5 1 0 -1.546844 -0.954433 0.000000 6 1 0 1.520184 -1.039288 0.881527 7 1 0 1.520184 -1.039288 -0.881527 8 1 0 0.316492 -2.011554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0310475 9.4633216 5.2596787 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5334031355 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+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') 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') SCF Done: E(RB+HF-LYP) = -229.070727752 A.U. after 10 cycles Convg = 0.2586D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006631286 RMS 0.001462961 Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.39D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01532 0.02129 0.04019 0.07359 0.08125 Eigenvalues --- 0.16000 0.16002 0.16138 0.16976 0.22678 Eigenvalues --- 0.29195 0.34451 0.34689 0.34702 0.39040 Eigenvalues --- 0.46455 0.77803 1.007531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43814 -0.38614 -0.06145 0.00946 Cosine: 0.999 > 0.710 Length: 1.031 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00321287 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27656 -0.00003 -0.00518 0.00278 -0.00240 2.27416 R2 2.55461 0.00663 0.01242 0.00411 0.01654 2.57115 R3 2.88417 -0.00098 -0.00006 -0.00153 -0.00160 2.88257 R4 1.83864 -0.00273 0.00055 -0.00343 -0.00288 1.83576 R5 2.06749 -0.00005 -0.00010 -0.00004 -0.00014 2.06735 R6 2.06749 -0.00005 -0.00010 -0.00004 -0.00014 2.06735 R7 2.06943 -0.00020 -0.00189 0.00053 -0.00137 2.06806 A1 2.09995 -0.00056 0.00097 -0.00445 -0.00347 2.09647 A2 2.14292 0.00067 0.00417 0.00199 0.00616 2.14907 A3 2.04032 -0.00011 -0.00514 0.00246 -0.00268 2.03764 A4 1.92562 0.00048 -0.00131 0.00110 -0.00021 1.92541 A5 1.89296 0.00017 -0.00247 0.00296 0.00049 1.89345 A6 1.89296 0.00017 -0.00247 0.00296 0.00049 1.89345 A7 1.99988 -0.00011 -0.00213 0.00074 -0.00139 1.99849 A8 1.87383 -0.00010 0.00142 -0.00172 -0.00031 1.87352 A9 1.90017 -0.00007 0.00294 -0.00255 0.00039 1.90055 A10 1.90017 -0.00007 0.00294 -0.00255 0.00039 1.90055 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 1.01491 0.00004 -0.00050 0.00057 0.00008 1.01499 D4 -1.01491 -0.00004 0.00050 -0.00057 -0.00008 -1.01499 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 -2.12668 0.00004 -0.00050 0.00057 0.00008 -2.12660 D7 2.12668 -0.00004 0.00050 -0.00057 -0.00008 2.12660 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006631 0.002500 NO RMS Force 0.001463 0.001667 YES Maximum Displacement 0.006839 0.010000 YES RMS Displacement 0.003212 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203434 0.000000 3 O 1.360592 2.223226 0.000000 4 C 1.525390 2.404536 2.458905 0.000000 5 H 1.926865 3.018004 0.971445 2.426747 0.000000 6 H 2.140539 2.718429 3.171184 1.093994 3.196707 7 H 2.140539 2.718429 3.171184 1.093994 3.196707 8 H 2.215684 3.311862 2.600921 1.094371 2.142540 6 7 8 6 H 0.000000 7 H 1.762734 0.000000 8 H 1.780400 1.780400 0.000000 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.184469 0.000000 2 8 0 0.425048 1.310341 0.000000 3 8 0 -1.342182 -0.038597 0.000000 4 6 0 0.900568 -1.046707 0.000000 5 1 0 -1.525575 -0.992574 0.000000 6 1 0 1.547210 -1.003487 0.881367 7 1 0 1.547210 -1.003487 -0.881367 8 1 0 0.364823 -2.000974 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9952486 9.4393826 5.2440838 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3765610765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+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') 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') SCF Done: E(RB+HF-LYP) = -229.070796368 A.U. after 9 cycles Convg = 0.9475D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001311624 RMS 0.000386595 Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.88D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01532 0.02124 0.04019 0.07366 0.08108 Eigenvalues --- 0.15888 0.16000 0.16040 0.16640 0.21851 Eigenvalues --- 0.29430 0.34597 0.34689 0.34718 0.36600 Eigenvalues --- 0.45433 0.69466 1.028701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.32865 -0.37802 0.03441 0.00985 0.00511 Cosine: 0.984 > 0.500 Length: 1.161 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00117107 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27416 0.00074 0.00004 0.00060 0.00063 2.27479 R2 2.57115 0.00062 0.00255 0.00032 0.00287 2.57402 R3 2.88257 -0.00099 -0.00157 -0.00173 -0.00331 2.87926 R4 1.83576 -0.00131 -0.00214 -0.00017 -0.00231 1.83346 R5 2.06735 0.00003 -0.00008 0.00019 0.00011 2.06746 R6 2.06735 0.00003 -0.00008 0.00019 0.00011 2.06746 R7 2.06806 0.00014 -0.00028 0.00065 0.00038 2.06844 A1 2.09647 -0.00008 -0.00139 0.00087 -0.00052 2.09595 A2 2.14907 0.00013 0.00122 0.00008 0.00131 2.15038 A3 2.03764 -0.00005 0.00017 -0.00095 -0.00079 2.03685 A4 1.92541 -0.00007 0.00150 -0.00217 -0.00067 1.92474 A5 1.89345 0.00013 0.00060 0.00051 0.00112 1.89456 A6 1.89345 0.00013 0.00060 0.00051 0.00112 1.89456 A7 1.99849 -0.00006 -0.00052 -0.00030 -0.00082 1.99766 A8 1.87352 -0.00006 -0.00006 -0.00003 -0.00008 1.87343 A9 1.90055 -0.00007 -0.00030 -0.00034 -0.00064 1.89991 A10 1.90055 -0.00007 -0.00030 -0.00034 -0.00064 1.89991 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 1.01499 0.00004 0.00030 0.00026 0.00055 1.01555 D4 -1.01499 -0.00004 -0.00030 -0.00026 -0.00055 -1.01555 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -2.12660 0.00004 0.00030 0.00026 0.00055 -2.12605 D7 2.12660 -0.00004 -0.00030 -0.00026 -0.00055 2.12605 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001312 0.002500 YES RMS Force 0.000387 0.001667 YES Maximum Displacement 0.003273 0.010000 YES RMS Displacement 0.001171 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2034 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.3606 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.5254 -DE/DX = -0.001 ! ! R4 R(3,5) 0.9714 -DE/DX = -0.0013 ! ! R5 R(4,6) 1.094 -DE/DX = 0.0 ! ! R6 R(4,7) 1.094 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0944 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120.119 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 123.1327 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 116.7483 -DE/DX = 0.0 ! ! A4 A(1,3,5) 110.3179 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 108.4865 -DE/DX = 0.0001 ! ! A6 A(1,4,7) 108.4865 -DE/DX = 0.0001 ! ! A7 A(1,4,8) 114.5049 -DE/DX = -0.0001 ! ! A8 A(6,4,7) 107.3446 -DE/DX = -0.0001 ! ! A9 A(6,4,8) 108.8936 -DE/DX = -0.0001 ! ! A10 A(7,4,8) 108.8936 -DE/DX = -0.0001 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,6) 58.1547 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) -58.1547 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -121.8453 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 121.8453 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203434 0.000000 3 O 1.360592 2.223226 0.000000 4 C 1.525390 2.404536 2.458905 0.000000 5 H 1.926865 3.018004 0.971445 2.426747 0.000000 6 H 2.140539 2.718429 3.171184 1.093994 3.196707 7 H 2.140539 2.718429 3.171184 1.093994 3.196707 8 H 2.215684 3.311862 2.600921 1.094371 2.142540 6 7 8 6 H 0.000000 7 H 1.762734 0.000000 8 H 1.780400 1.780400 0.000000 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.184469 0.000000 2 8 0 0.425048 1.310341 0.000000 3 8 0 -1.342182 -0.038597 0.000000 4 6 0 0.900568 -1.046707 0.000000 5 1 0 -1.525575 -0.992574 0.000000 6 1 0 1.547210 -1.003487 0.881367 7 1 0 1.547210 -1.003487 -0.881367 8 1 0 0.364823 -2.000974 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9952486 9.4393826 5.2440838 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19782 -19.13167 -10.32355 -10.21201 -1.09972 Alpha occ. eigenvalues -- -1.01791 -0.75624 -0.61800 -0.51753 -0.46879 Alpha occ. eigenvalues -- -0.46525 -0.42042 -0.39780 -0.37627 -0.31398 Alpha occ. eigenvalues -- -0.27179 Alpha virt. eigenvalues -- 0.00984 0.04546 0.11834 0.14201 0.16360 Alpha virt. eigenvalues -- 0.19585 0.31412 0.35282 0.51391 0.53338 Alpha virt. eigenvalues -- 0.56519 0.61209 0.61237 0.68793 0.74227 Alpha virt. eigenvalues -- 0.79269 0.83045 0.83229 0.90614 0.92818 Alpha virt. eigenvalues -- 0.93296 0.97468 1.03768 1.09188 1.11855 Alpha virt. eigenvalues -- 1.32160 1.34139 1.43793 1.47674 1.55844 Alpha virt. eigenvalues -- 1.71615 1.72804 1.80371 1.81103 1.83748 Alpha virt. eigenvalues -- 1.87551 1.96971 2.02202 2.19067 2.20271 Alpha virt. eigenvalues -- 2.34257 2.41298 2.48223 2.64733 2.67816 Alpha virt. eigenvalues -- 2.79495 2.97016 3.05382 3.80816 4.03886 Alpha virt. eigenvalues -- 4.09708 4.42138 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.577121 2 O -0.427308 3 O -0.554330 4 C -0.546713 5 H 0.406152 6 H 0.200889 7 H 0.200889 8 H 0.143300 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.577121 2 O -0.427308 3 O -0.148178 4 C -0.001634 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 255.8134 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0120 Y= -4.2492 Z= -0.0000 Tot= 4.2493 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C2H4O2\MILO\26-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\acetic_acid_3335\\0,1\C,0.1726211787,0 .065043346,0.\O,1.3760548557,0.0642745815,0.\O,-0.5093688939,1.2423712 547,0.\C,-0.6619434212,-1.2117955675,0.\H,-1.4667406881,1.0776151944,0 .\H,-0.3934943998,-1.8016680812,0.8813670149\H,-0.3934943998,-1.801668 0812,-0.8813670149\H,-1.7438247514,-1.0469323927,0.\\Version=IA64L-G03 RevC.02\State=1-A'\HF=-229.0707964\RMSD=9.475e-09\RMSF=6.377e-04\Dipol e=-1.5627424,-0.5938951,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 13:45:15 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5146.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5778. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------- acetic_acid_3335 ---------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.1726211787,0.065043346,0. O,0,1.3760548557,0.0642745815,0. O,0,-0.5093688939,1.2423712547,0. C,0,-0.6619434212,-1.2117955675,0. H,0,-1.4667406881,1.0776151944,0. H,0,-0.3934943998,-1.8016680812,0.8813670149 H,0,-0.3934943998,-1.8016680812,-0.8813670149 H,0,-1.7438247514,-1.0469323927,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203434 0.000000 3 O 1.360592 2.223226 0.000000 4 C 1.525390 2.404536 2.458905 0.000000 5 H 1.926865 3.018004 0.971445 2.426747 0.000000 6 H 2.140539 2.718429 3.171184 1.093994 3.196707 7 H 2.140539 2.718429 3.171184 1.093994 3.196707 8 H 2.215684 3.311862 2.600921 1.094371 2.142540 6 7 8 6 H 0.000000 7 H 1.762734 0.000000 8 H 1.780400 1.780400 0.000000 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.184469 0.000000 2 8 0 0.425048 1.310341 0.000000 3 8 0 -1.342182 -0.038597 0.000000 4 6 0 0.900568 -1.046707 0.000000 5 1 0 -1.525575 -0.992574 0.000000 6 1 0 1.547210 -1.003487 0.881367 7 1 0 1.547210 -1.003487 -0.881367 8 1 0 0.364823 -2.000974 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9952486 9.4393826 5.2440838 56 basis functions, 84 primitive gaussians, 56 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3765610765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+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') 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") SCF Done: E(RPBE+HF-PBE) = -227.569748370 A.U. after 11 cycles Convg = 0.1111D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 56 NOA= 16 NOB= 16 NVA= 40 NVB= 40 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 58.3958 Anisotropy = 76.1622 XX= -21.2844 YX= 41.9549 ZX= -0.0000 XY= 28.6993 YY= 87.3012 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 109.1706 Eigenvalues: -31.7660 97.7828 109.1706 2 O Isotropic = -81.6011 Anisotropy = 629.4893 XX= -292.0907 YX= -113.3347 ZX= 0.0000 XY= -100.2566 YY= -290.7709 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 338.0585 Eigenvalues: -398.2285 -184.6332 338.0585 3 O Isotropic = 134.0542 Anisotropy = 181.3557 XX= 243.1116 YX= -83.0315 ZX= -0.0000 XY= -32.7759 YY= -28.0687 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 187.1196 Eigenvalues: -39.9151 187.1196 254.9580 4 C Isotropic = 183.3064 Anisotropy = 39.8450 XX= 187.5681 YX= -15.4852 ZX= 0.0000 XY= -14.5822 YY= 199.7354 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 162.6158 Eigenvalues: 162.6158 177.4338 209.8698 5 H Isotropic = 26.4591 Anisotropy = 6.4012 XX= 28.8521 YX= 0.6521 ZX= -0.0000 XY= 4.4666 YY= 27.2319 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 23.2932 Eigenvalues: 23.2932 25.3575 30.7265 6 H Isotropic = 29.4250 Anisotropy = 8.4435 XX= 30.5713 YX= -0.6985 ZX= 4.6555 XY= -1.8180 YY= 27.5179 ZY= -1.0952 XZ= 4.1255 YZ= -0.4801 ZZ= 30.1857 Eigenvalues: 25.9173 27.3036 35.0540 7 H Isotropic = 29.4250 Anisotropy = 8.4435 XX= 30.5713 YX= -0.6985 ZX= -4.6555 XY= -1.8180 YY= 27.5179 ZY= 1.0952 XZ= -4.1255 YZ= 0.4801 ZZ= 30.1857 Eigenvalues: 25.9173 27.3036 35.0540 8 H Isotropic = 30.6013 Anisotropy = 8.3625 XX= 29.7310 YX= 0.2633 ZX= 0.0000 XY= 2.4371 YY= 35.8935 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.1796 Eigenvalues: 26.1796 29.4481 36.1763 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15858 -19.09944 -10.31063 -10.20116 -1.13689 Alpha occ. eigenvalues -- -1.05740 -0.78083 -0.62997 -0.53308 -0.48556 Alpha occ. eigenvalues -- -0.47170 -0.42238 -0.40577 -0.37310 -0.31239 Alpha occ. eigenvalues -- -0.27416 Alpha virt. eigenvalues -- 0.02539 0.08640 0.15396 0.17384 0.19265 Alpha virt. eigenvalues -- 0.21998 0.38428 0.40343 0.68304 0.72771 Alpha virt. eigenvalues -- 0.74191 0.79222 0.82104 0.86658 0.96108 Alpha virt. eigenvalues -- 1.01136 1.03721 1.04653 1.32256 1.45028 Alpha virt. eigenvalues -- 1.56082 1.59238 1.59474 1.69510 1.74326 Alpha virt. eigenvalues -- 1.90552 1.96858 2.02049 2.02323 2.06965 Alpha virt. eigenvalues -- 2.21029 2.29460 2.31864 2.49296 2.63161 Alpha virt. eigenvalues -- 2.66769 2.78017 3.00556 3.15423 3.36691 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.625885 2 O -0.475081 3 O -0.460042 4 C -0.515041 5 H 0.272291 6 H 0.207979 7 H 0.207979 8 H 0.136032 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.625885 2 O -0.475081 3 O -0.187752 4 C 0.036948 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 255.8963 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1301 Y= -4.3164 Z= 0.0000 Tot= 4.3184 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C2H4O2\MILO\26-Sep-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\acetic_acid_3335\\0,1\C ,0,0.1726211787,0.065043346,0.\O,0,1.3760548557,0.0642745815,0.\O,0,-0 .5093688939,1.2423712547,0.\C,0,-0.6619434212,-1.2117955675,0.\H,0,-1. 4667406881,1.0776151944,0.\H,0,-0.3934943998,-1.8016680812,0.881367014 9\H,0,-0.3934943998,-1.8016680812,-0.8813670149\H,0,-1.7438247514,-1.0 469323927,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-227.5697484\RMSD =1.111e-09\Dipole=-1.5710828,-0.646689,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 13:45:21 2006.