MacSPARTAN '08 build 132 (Jun 16 2009) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M., Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2009 ---------------------------------------------------- Job run on "xserve.ch.liv.ac.uk" (Xserve 2.00 Ghz[quad processor] Intel Core 2) parallel ERROR: on open sem 22 'Invalid argument' parallel ERROR: on open sem 22 'Invalid argument' parallel ERROR: on wait semaphore 9 'Bad file descriptor' parallel ERROR: on release semaphore 9 'Bad file descriptor' parallel ERROR: on wait semaphore 9 'Bad file descriptor' parallel ERROR: on release semaphore 9 'Bad file descriptor' parallel ERROR: on wait semaphore 9 'Bad file descriptor' parallel ERROR: on release semaphore 9 'Bad file descriptor' parallel ERROR: on wait semaphore 9 'Bad file descriptor' parallel ERROR: on release semaphore 9 'Bad file descriptor' parallel ERROR: on wait semaphore 9 'Bad file descriptor' parallel ERROR: on release semaphore 9 'Bad file descriptor' parallel ERROR: on wait semaphore 9 'Bad file descriptor' 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(31304) Spartan 'O6 Quantum Mechanics Module 132v4 Scratch files written to /tmp/qcscratch_iainaldous_31303.0// Macintosh (OS-X) Q-chem begins on Wed Aug 17 14:38:25 2011 Processing $rem in system registry ... MEM_TOTAL 1024 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08122.app/Contents/SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE B3LYP ... CORRELATION none (built-in) ... BASIS 6-31G(d) ... GEOM_OPT_MAX_CYCLES 5000 ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN 1 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 -1.384869 0.000000 2 C 0.000000 -0.158169 0.000000 3 C 0.000000 0.607331 -1.325885 4 H -1.033319 0.789998 -1.642273 5 H 0.516659 0.015009 -2.089713 6 H 0.516659 1.564987 -1.194832 7 C 0.000000 0.607331 1.325885 8 H -1.033319 0.789998 1.642273 9 H 0.516659 1.564987 1.194832 10 H 0.516659 0.015009 2.089713 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.3280747722 hartrees There are 16 alpha and 16 beta electrons theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Requested basis set is 6-31G(d) There are 28 shells and 72 basis functions Total Memory Limit 1024 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 132v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Wed Aug 17 14:38:27 2011 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 396 shell pairs There are 2726 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 5.26E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000011 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:38:27 2011 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Wed Aug 17 14:38:27 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.8703601763 9.47E-02 using static schedular for incremental DFT 2 -183.2536446903 6.27E-02 using static schedular for incremental DFT 3 -184.4813488227 9.21E-02 using static schedular for incremental DFT 4 -192.0718207507 6.71E-01 using static schedular for incremental DFT 5 -178.8311869947 2.39E-01 using static schedular for incremental DFT 6 -190.9938372141 3.52E-02 using static schedular for incremental DFT 7 -192.9177240739 1.95E-02 using static schedular for incremental DFT 8 -192.9985754695 1.74E-02 using static schedular for incremental DFT 9 -193.1460912019 6.44E-03 using static schedular for incremental DFT 10 -193.1486648328 6.22E-03 using static schedular for incremental DFT 11 -193.1487680002 6.14E-03 using static schedular for incremental DFT 12 -193.1487898353 6.13E-03 using static schedular for incremental DFT 13 -193.1488466950 6.06E-03 using static schedular for incremental DFT VarThresh incresed to 3 to improve convergence. 14 -193.1489617086 5.95E-03 using static schedular for incremental DFT VarThresh incresed to 4 to improve convergence. 15 -193.0328272053 1.77E-02 using static schedular for incremental DFT 16 -193.1589421259 2.69E-03 using static schedular for incremental DFT 17 -193.1506919518 4.27E-03 using static schedular for incremental DFT 18 -193.1516018337 3.33E-03 using static schedular for incremental DFT 19 -193.1516281451 3.31E-03 using static schedular for incremental DFT VarThresh incresed to 5 to improve convergence. 20 -193.1506693056 5.10E-03 using static schedular for incremental DFT 21 -193.1526284761 4.84E-04 using static schedular for incremental DFT 22 -193.1523215025 9.42E-04 using static schedular for incremental DFT 23 -193.1527509702 1.11E-04 using static schedular for incremental DFT 24 -193.1527586710 1.36E-05 using static schedular for incremental DFT 25 -193.1527589686 3.12E-06 using static schedular for incremental DFT 26 -193.1527589356 7.30E-07 using static schedular for incremental DFT 27 -193.1527589766 8.56E-08 Convergence criterion met --------------------------------------- SCF time: CPU 9.01 s wall 21.86 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:38:49 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.430642 2 C 0.432446 3 C -0.518173 4 H 0.180056 5 H 0.184966 6 H 0.152249 7 C -0.518173 8 H 0.180056 9 H 0.152249 10 H 0.184966 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.1257 Y 2.7214 Z 0.0000 Tot 2.7244 Quadrupole Moments (Debye-Ang) XX -23.6730 XY -0.1733 YY -28.6141 XZ 0.0000 YZ 0.0000 ZZ -23.1254 Traceless Quadrupole Moments (Debye-Ang) QXX 4.3935 QYY -10.4298 QZZ 6.0363 QXY -0.5200 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX -1.4344 XXY -1.2308 XYY 0.6216 YYY 1.5157 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.1031 YZZ -2.3087 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX -15.1280 YYY 40.9494 ZZZ 0.0000 XXY -12.3906 XXZ 0.0000 XYY 11.4527 XYZ 0.0000 XZZ 3.6754 YYZ 0.0000 YZZ -28.5588 Hexadecapole Moments (Debye-Ang^3) XXXX -34.9196 XXXY -1.3292 XXYY -27.8371 XYYY 1.8342 YYYY -143.4506 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -37.6483 XYZZ -2.0989 YYZZ -59.3724 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -202.6933 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -307.1164 XXXY -67.8428 XXXZ 0.0000 XXYY 150.7423 XXYZ 0.0000 XXZZ 156.3741 XYYY 264.3150 XYYZ 0.0000 XYZZ -196.4722 XZZZ 0.0000 YYYY 20.0827 YYYZ 0.0000 YYZZ -170.8250 YZZZ 0.0000 ZZZZ 14.4509 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:38:49 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002506 -0.0008030 -0.0060351 -0.0001765 0.0035414 0.0029465 2 -0.0145766 0.0233903 -0.0015181 -0.0014843 0.0000569 -0.0014616 3 0.0000000 -0.0000037 -0.0105334 0.0010017 -0.0015584 0.0041118 7 8 9 10 1 -0.0059550 -0.0003690 0.0030433 0.0035567 2 -0.0017083 -0.0014516 -0.0012863 0.0000395 3 0.0104797 -0.0009416 -0.0041367 0.0015805 Max gradient component = 2.339E-02 RMS gradient = 6.193E-03 Gradient time: CPU 1.00 s wall 5.59 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:38:55 2011 - ------------------------------------------------- Rotation Matrix [used] 1 2 3 1 0.0000000000 -1.0000000000 0.0000000000 2 0.0000000000 0.0000000000 1.0000000000 3 -1.0000000000 0.0000000000 0.0000000000 Cartesian Hessian read from HESS file ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 O 0.000000 -1.384869 0.000000 2 C 0.000000 -0.158169 0.000000 3 C 0.000000 0.607331 -1.325885 4 H -1.033319 0.789998 -1.642273 5 H 0.516659 0.015009 -2.089713 6 H 0.516659 1.564987 -1.194832 7 C 0.000000 0.607331 1.325885 8 H -1.033319 0.789998 1.642273 9 H 0.516659 1.564987 1.194832 10 H 0.516659 0.015009 2.089713 Point Group: cs Number of degrees of freedom: 13 Energy is -193.152758977 Attempting to Generate Delocalized Internal Coordinates Transforming Cartesian Hessian to Internal Coordinates Hessian Transformation does not Include Derivative of B-matrix internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000772 0.029310 0.053102 0.055519 0.126463 0.150270 0.157474 0.211770 0.301521 0.301754 0.302153 0.331692 0.826893 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.001000 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00300855 Calculated Step too Large. Step scaled by 0.874140 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.017470 0.000300 NO Displacement 0.205491 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.338176 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.077020 -1.389738 0.000000 2 C 0.040240 -0.173914 0.000000 3 C 0.004760 0.607665 -1.306375 4 H -1.037407 0.817634 -1.579655 5 H 0.444445 -0.002439 -2.098907 6 H 0.529572 1.564772 -1.229840 7 C 0.004760 0.607665 1.306375 8 H -1.037407 0.817634 1.579655 9 H 0.529572 1.564772 1.229840 10 H 0.444445 -0.002439 2.098907 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.8695759542 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:38:55 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000010 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:38:55 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 398 shell pairs There are 2728 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.95E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:38:59 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1663709533 2.41E-03 using static schedular for incremental DFT 2 -193.1570047036 1.23E-03 using static schedular for incremental DFT 3 -193.1571239196 4.39E-04 using static schedular for incremental DFT 4 -193.1570156369 5.54E-04 using static schedular for incremental DFT 5 -193.1572451349 1.91E-04 using static schedular for incremental DFT 6 -193.1572637273 9.54E-06 using static schedular for incremental DFT 7 -193.1572639892 3.27E-06 using static schedular for incremental DFT 8 -193.1572640091 1.53E-06 using static schedular for incremental DFT 9 -193.1572640433 3.24E-07 using static schedular for incremental DFT 10 -193.1572640497 3.59E-08 Convergence criterion met --------------------------------------- SCF time: CPU 4.33 s wall 10.81 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:39:10 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.427591 2 C 0.439192 3 C -0.522643 4 H 0.176937 5 H 0.182232 6 H 0.155580 7 C -0.517960 8 H 0.177717 9 H 0.154012 10 H 0.182524 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.2511 Y 2.7163 Z 0.0076 Tot 2.7278 Quadrupole Moments (Debye-Ang) XX -23.7953 XY 0.0723 YY -28.3815 XZ -0.0073 YZ 0.0005 ZZ -23.2044 Traceless Quadrupole Moments (Debye-Ang) QXX 3.9954 QYY -9.7634 QZZ 5.7680 QXY 0.2168 QXZ -0.0219 QYZ 0.0015 Octapole Moments (Debye-Ang^2) XXX -3.0212 XXY -1.1170 XYY -0.2351 YYY 2.1218 XXZ 0.0183 XYZ -0.0038 YYZ 0.0106 XZZ -0.5103 YZZ -2.1036 ZZZ 0.1084 Traceless Octapole Moments (Debye-Ang^2) XXX -11.4183 YYY 41.7166 ZZZ 0.3906 XXY -13.4587 XXZ -0.1373 XYY 7.7726 XYZ -0.0569 XZZ 3.6457 YYZ -0.2533 YZZ -28.2579 Hexadecapole Moments (Debye-Ang^3) XXXX -34.9098 XXXY 0.5359 XXYY -27.8409 XYYY 4.2577 YYYY -143.5558 XXXZ -0.0122 XXYZ 0.0039 XYYZ -0.0151 YYYZ 0.0027 XXZZ -37.8681 XYZZ -1.1194 YYZZ -58.0610 XZZZ -0.0400 YZZZ 0.0486 ZZZZ -198.9434 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -234.3769 XXXY -109.0733 XXXZ 1.7483 XXYY 153.0088 XXYZ 0.3144 XXZZ 81.3681 XYYY 281.7195 XYYZ -0.5779 XYZZ -172.6462 XZZZ -1.1704 YYYY -46.7092 YYYZ -0.0179 YYZZ -106.2996 YZZZ -0.2965 ZZZZ 24.9315 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:39:10 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000417 -0.0014729 -0.0003113 0.0004265 0.0004814 0.0001272 2 -0.0002444 0.0014283 0.0005099 -0.0007540 -0.0001522 -0.0002246 3 -0.0000680 0.0002796 -0.0008150 -0.0005413 0.0003724 0.0004371 7 8 9 10 1 0.0005610 -0.0005111 0.0000358 0.0007052 2 0.0010754 -0.0006422 -0.0002729 -0.0007232 3 -0.0009335 0.0010008 -0.0002449 0.0005128 Max gradient component = 1.473E-03 RMS gradient = 6.457E-04 Gradient time: CPU 0.97 s wall 2.05 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:39:12 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 O 0.077020 -1.389738 0.000000 2 C 0.040240 -0.173914 0.000000 3 C 0.004760 0.607665 -1.306375 4 H -1.037407 0.817634 -1.579655 5 H 0.444445 -0.002439 -2.098907 6 H 0.529572 1.564772 -1.229840 7 C 0.004760 0.607665 1.306375 8 H -1.037407 0.817634 1.579655 9 H 0.529572 1.564772 1.229840 10 H 0.444445 -0.002439 2.098907 Point Group: cs Number of degrees of freedom: 13 Energy is -193.157264050 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000723 0.027998 0.052161 0.057977 0.129078 0.147426 0.172745 0.210840 0.300401 0.301741 0.302666 0.327800 0.848260 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.001000 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00100647 Calculated Step too Large. Step scaled by 0.457318 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.002294 0.000300 NO Displacement 0.225217 0.001200 NO Energy change -0.004505 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.309553 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.162391 -1.388887 0.000000 2 C 0.072521 -0.176639 0.000000 3 C -0.001246 0.606109 -1.303372 4 H -1.048705 0.846009 -1.526922 5 H 0.382049 -0.013353 -2.116801 6 H 0.550446 1.549804 -1.252062 7 C -0.001246 0.606109 1.303372 8 H -1.048705 0.846009 1.526922 9 H 0.550446 1.549804 1.252062 10 H 0.382049 -0.013353 2.116801 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9144601676 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:39:12 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000009 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:39:12 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 398 shell pairs There are 2728 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.90E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:39:12 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1509951268 2.82E-03 using static schedular for incremental DFT 2 -193.1547796339 1.85E-04 using static schedular for incremental DFT 3 -193.1548184901 1.20E-04 using static schedular for incremental DFT 4 -193.1548269578 3.59E-05 using static schedular for incremental DFT 5 -193.1548272519 3.36E-05 using static schedular for incremental DFT 6 -193.1548278009 8.12E-06 using static schedular for incremental DFT 7 -193.1548278368 8.59E-07 using static schedular for incremental DFT 8 -193.1548278354 2.73E-07 using static schedular for incremental DFT 9 -193.1548278406 1.06E-07 using static schedular for incremental DFT 10 -193.1548278419 1.34E-08 Convergence criterion met --------------------------------------- SCF time: CPU 3.88 s wall 8.73 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:39:21 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.427068 2 C 0.447017 3 C -0.525867 4 H 0.175505 5 H 0.182162 6 H 0.158226 7 C -0.525868 8 H 0.175505 9 H 0.158226 10 H 0.182163 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.3632 Y 2.7276 Z 0.0000 Tot 2.7517 Quadrupole Moments (Debye-Ang) XX -23.8699 XY 0.3658 YY -28.3132 XZ 0.0000 YZ 0.0000 ZZ -23.2970 Traceless Quadrupole Moments (Debye-Ang) QXX 3.8703 QYY -9.4593 QZZ 5.5890 QXY 1.0975 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX -4.3433 XXY -0.9277 XYY -1.0308 YYY 2.1649 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -0.9112 YZZ -2.1318 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX -8.5816 YYY 40.5253 ZZZ 0.0000 XXY -11.2316 XXZ 0.0000 XYY 3.3941 XYZ 0.0000 XZZ 5.1876 YYZ 0.0000 YZZ -29.2937 Hexadecapole Moments (Debye-Ang^3) XXXX -35.6695 XXXY 2.7473 XXYY -27.8648 XYYY 7.0896 YYYY -143.3674 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -38.4600 XYZZ -0.0468 YYZZ -57.7608 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -198.5437 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -197.5719 XXXY -152.0897 XXXZ -0.0001 XXYY 161.7484 XXYZ 0.0000 XXZZ 35.8234 XYYY 303.8568 XYYZ 0.0000 XYZZ -151.7672 XZZZ 0.0001 YYYY -75.9693 YYYZ 0.0000 YYZZ -85.7791 YZZZ -0.0001 ZZZZ 49.9557 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:39:21 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002822 -0.0013238 0.0004246 0.0006338 -0.0001242 -0.0001312 2 0.0008199 -0.0001415 0.0010414 -0.0010629 0.0000114 -0.0003291 3 -0.0000000 0.0000000 -0.0002572 -0.0006580 0.0003778 -0.0000096 7 8 9 10 1 0.0004246 0.0006338 -0.0001312 -0.0001242 2 0.0010414 -0.0010629 -0.0003291 0.0000114 3 0.0002572 0.0006580 0.0000096 -0.0003778 Max gradient component = 1.324E-03 RMS gradient = 5.681E-04 Gradient time: CPU 0.95 s wall 2.01 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:39:23 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 O 0.162391 -1.388887 0.000000 2 C 0.072521 -0.176639 0.000000 3 C -0.001246 0.606109 -1.303372 4 H -1.048705 0.846009 -1.526922 5 H 0.382049 -0.013353 -2.116801 6 H 0.550446 1.549804 -1.252062 7 C -0.001246 0.606109 1.303372 8 H -1.048705 0.846009 1.526922 9 H 0.550446 1.549804 1.252062 10 H 0.382049 -0.013353 2.116801 Point Group: cs Number of degrees of freedom: 13 Energy is -193.154827842 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000503 0.024371 0.049788 0.062875 0.129578 0.147465 0.174475 0.207967 0.299876 0.302653 0.316485 0.354623 0.868809 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00112873 Calculated Step too Large. Step scaled by 0.384063 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.002693 0.000300 NO Displacement 0.226448 0.001200 NO Energy change 0.002436 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.311416 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.247412 -1.387392 0.000000 2 C 0.105766 -0.180562 0.000000 3 C -0.007917 0.602846 -1.299003 4 H -1.058293 0.876739 -1.470128 5 H 0.320894 -0.023228 -2.131558 6 H 0.568727 1.533427 -1.272291 7 C -0.007917 0.602846 1.299003 8 H -1.058293 0.876739 1.470128 9 H 0.568727 1.533427 1.272291 10 H 0.320894 -0.023228 2.131558 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9434103779 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:39:24 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000008 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:39:24 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 398 shell pairs There are 2728 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.85E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:39:24 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1499495049 2.55E-03 using static schedular for incremental DFT 2 -193.1551531244 1.81E-04 using static schedular for incremental DFT 3 -193.1551888428 1.34E-04 using static schedular for incremental DFT 4 -193.1551963227 8.18E-05 using static schedular for incremental DFT 5 -193.1551993513 2.96E-05 using static schedular for incremental DFT 6 -193.1551997953 5.64E-06 using static schedular for incremental DFT 7 -193.1551998171 8.67E-07 using static schedular for incremental DFT 8 -193.1551998123 1.95E-07 using static schedular for incremental DFT 9 -193.1551997963 8.59E-08 Convergence criterion met --------------------------------------- SCF time: CPU 3.58 s wall 9.18 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:39:34 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.426573 2 C 0.449837 3 C -0.526238 4 H 0.173159 5 H 0.181324 6 H 0.160123 7 C -0.526238 8 H 0.173159 9 H 0.160123 10 H 0.181324 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.4694 Y 2.7362 Z 0.0000 Tot 2.7762 Quadrupole Moments (Debye-Ang) XX -23.9650 XY 0.6391 YY -28.2367 XZ 0.0000 YZ 0.0000 ZZ -23.3746 Traceless Quadrupole Moments (Debye-Ang) QXX 3.6812 QYY -9.1338 QZZ 5.4527 QXY 1.9174 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX -5.6399 XXY -0.6806 XYY -1.8615 YYY 2.2414 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -1.2962 YZZ -2.1322 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX -5.4193 YYY 38.7642 ZZZ 0.0000 XXY -8.4954 XXZ 0.0000 XYY -1.5301 XYZ 0.0000 XZZ 6.9494 YYZ 0.0000 YZZ -30.2688 Hexadecapole Moments (Debye-Ang^3) XXXX -36.9513 XXXY 4.9926 XXYY -28.0205 XYYY 9.8443 YYYY -143.0069 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -39.0112 XYZZ 1.0458 YYZZ -57.3370 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -197.3994 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -156.2721 XXXY -190.4986 XXXZ 0.0000 XXYY 164.7715 XXYZ 0.0000 XXZZ -8.4994 XYYY 318.9293 XYYZ 0.0000 XYZZ -128.4306 XZZZ 0.0000 YYYY -97.7849 YYYZ 0.0000 YYZZ -66.9867 YZZZ 0.0000 ZZZZ 75.4861 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:39:34 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0007164 -0.0004303 0.0012332 -0.0001494 -0.0001521 -0.0003583 2 0.0012128 -0.0011012 0.0007894 -0.0006094 -0.0002529 0.0000172 3 0.0000000 -0.0000000 0.0007356 -0.0005908 -0.0000132 -0.0002951 7 8 9 10 1 0.0012332 -0.0001494 -0.0003583 -0.0001521 2 0.0007894 -0.0006094 0.0000171 -0.0002529 3 -0.0007356 0.0005908 0.0002951 0.0000132 Max gradient component = 1.233E-03 RMS gradient = 6.012E-04 Gradient time: CPU 0.95 s wall 1.99 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:39:36 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 O 0.247412 -1.387392 0.000000 2 C 0.105766 -0.180562 0.000000 3 C -0.007917 0.602846 -1.299003 4 H -1.058293 0.876739 -1.470128 5 H 0.320894 -0.023228 -2.131558 6 H 0.568727 1.533427 -1.272291 7 C -0.007917 0.602846 1.299003 8 H -1.058293 0.876739 1.470128 9 H 0.568727 1.533427 1.272291 10 H 0.320894 -0.023228 2.131558 Point Group: cs Number of degrees of freedom: 13 Energy is -193.155199796 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000911 0.025846 0.049305 0.062509 0.129873 0.150133 0.183021 0.205724 0.298676 0.303047 0.313797 0.359474 0.865529 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00062809 Calculated Step too Large. Step scaled by 0.490727 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.002252 0.000300 NO Displacement 0.224480 0.001200 NO Energy change -0.000372 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.297064 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.333448 -1.380844 0.000000 2 C 0.133383 -0.182208 0.000000 3 C -0.017158 0.599522 -1.295832 4 H -1.064654 0.906583 -1.420172 5 H 0.262019 -0.032759 -2.141195 6 H 0.586378 1.513986 -1.291732 7 C -0.017158 0.599522 1.295832 8 H -1.064654 0.906583 1.420172 9 H 0.586378 1.513986 1.291732 10 H 0.262019 -0.032759 2.141195 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9614712537 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:39:36 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000006 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:39:36 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 398 shell pairs There are 2728 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.82E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:39:36 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1504256895 2.76E-03 using static schedular for incremental DFT 2 -193.1560496502 2.38E-04 using static schedular for incremental DFT 3 -193.1560929686 1.37E-04 using static schedular for incremental DFT 4 -193.1561026086 4.49E-05 using static schedular for incremental DFT 5 -193.1561036897 2.61E-05 using static schedular for incremental DFT 6 -193.1561039542 1.11E-05 using static schedular for incremental DFT 7 -193.1561040290 1.15E-06 using static schedular for incremental DFT 8 -193.1561040246 3.13E-07 using static schedular for incremental DFT 9 -193.1561040216 1.01E-07 using static schedular for incremental DFT 10 -193.1561039880 1.64E-08 Convergence criterion met --------------------------------------- SCF time: CPU 3.82 s wall 8.46 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:39:45 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.426958 2 C 0.453503 3 C -0.534498 4 H 0.171047 5 H 0.186701 6 H 0.161387 7 C -0.524509 8 H 0.170828 9 H 0.161614 10 H 0.180884 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.5676 Y 2.7327 Z -0.0048 Tot 2.7911 Quadrupole Moments (Debye-Ang) XX -24.0801 XY 0.9234 YY -28.1454 XZ -0.0059 YZ 0.0020 ZZ -23.4032 Traceless Quadrupole Moments (Debye-Ang) QXX 3.3885 QYY -8.8075 QZZ 5.4190 QXY 2.7701 QXZ -0.0176 QYZ 0.0059 Octapole Moments (Debye-Ang^2) XXX -6.8009 XXY -0.4214 XYY -2.6365 YYY 2.1356 XXZ 0.0011 XYZ 0.0011 YYZ -0.0058 XZZ -1.6323 YZZ -2.1736 ZZZ -0.0688 Traceless Octapole Moments (Debye-Ang^2) XXX -2.3851 YYY 36.1678 ZZZ -0.3714 XXY -4.9426 XXZ 0.2376 XYY -6.3390 XYZ 0.0158 XZZ 8.7241 YYZ 0.1338 YZZ -31.2252 Hexadecapole Moments (Debye-Ang^3) XXXX -38.7611 XXXY 7.3174 XXYY -28.2407 XYYY 12.5813 YYYY -142.0291 XXXZ -0.0109 XXYZ 0.0051 XYYZ -0.0046 YYYZ 0.0028 XXZZ -39.5620 XYZZ 2.1556 YYZZ -56.8604 XZZZ -0.0444 YZZZ 0.0010 ZZZZ -196.0254 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -114.4509 XXXY -224.1159 XXXZ 1.5502 XXYY 161.7149 XXYZ 0.4185 XXZZ -47.2639 XYYY 328.5945 XYYZ 0.4176 XYZZ -104.4786 XZZZ -1.9678 YYYY -106.6141 YYYZ -0.0614 YYZZ -55.1008 YZZZ -0.3571 ZZZZ 102.3647 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:39:45 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0006898 -0.0001937 0.0013294 -0.0001542 -0.0003123 -0.0004294 2 0.0006971 -0.0006076 0.0005465 -0.0004919 -0.0000582 -0.0000344 3 0.0000331 0.0000025 0.0006140 -0.0003343 0.0000389 -0.0003236 7 8 9 10 1 0.0012535 -0.0001610 -0.0003430 -0.0002995 2 0.0005270 -0.0005137 0.0000733 -0.0001381 3 -0.0006720 0.0003304 0.0002898 0.0000212 Max gradient component = 1.329E-03 RMS gradient = 5.033E-04 Gradient time: CPU 0.97 s wall 2.03 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:39:47 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 O 0.333448 -1.380844 0.000000 2 C 0.133383 -0.182208 0.000000 3 C -0.017158 0.599522 -1.295832 4 H -1.064654 0.906583 -1.420172 5 H 0.262019 -0.032759 -2.141195 6 H 0.586378 1.513986 -1.291732 7 C -0.017158 0.599522 1.295832 8 H -1.064654 0.906583 1.420172 9 H 0.586378 1.513986 1.291732 10 H 0.262019 -0.032759 2.141195 Point Group: cs Number of degrees of freedom: 13 Energy is -193.156103988 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001069 0.026397 0.048663 0.061284 0.129621 0.153460 0.181007 0.204296 0.297933 0.303047 0.312850 0.359118 0.862029 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00032367 Calculated Step too Large. Step scaled by 0.652426 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.001470 0.000300 NO Displacement 0.223249 0.001200 NO Energy change -0.000904 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.286433 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.419528 -1.369551 0.000000 2 C 0.157562 -0.182908 0.000000 3 C -0.028331 0.595768 -1.293379 4 H -1.068788 0.936942 -1.376132 5 H 0.205983 -0.043115 -2.146993 6 H 0.602591 1.492441 -1.311606 7 C -0.028331 0.595768 1.293379 8 H -1.068788 0.936942 1.376132 9 H 0.602591 1.492441 1.311606 10 H 0.205983 -0.043115 2.146993 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9595092361 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:39:47 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000004 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:39:47 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 398 shell pairs There are 2728 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.80E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:39:47 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1499756848 2.89E-03 using static schedular for incremental DFT 2 -193.1555562807 2.11E-04 using static schedular for incremental DFT 3 -193.1556011579 1.54E-04 using static schedular for incremental DFT 4 -193.1555859612 3.88E-05 using static schedular for incremental DFT 5 -193.1555862813 3.60E-05 using static schedular for incremental DFT 6 -193.1555868739 1.06E-05 using static schedular for incremental DFT 7 -193.1555867796 1.68E-06 using static schedular for incremental DFT 8 -193.1555867645 4.61E-07 using static schedular for incremental DFT 9 -193.1555867616 3.16E-07 using static schedular for incremental DFT 10 -193.1555867517 5.82E-08 Convergence criterion met --------------------------------------- SCF time: CPU 3.94 s wall 10.27 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:39:58 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.426082 2 C 0.452137 3 C -0.526008 4 H 0.168652 5 H 0.180434 6 H 0.163876 7 C -0.525917 8 H 0.168679 9 H 0.163762 10 H 0.180466 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6722 Y 2.7273 Z 0.0000 Tot 2.8089 Quadrupole Moments (Debye-Ang) XX -24.2225 XY 1.1961 YY -28.0360 XZ 0.0000 YZ -0.0002 ZZ -23.4821 Traceless Quadrupole Moments (Debye-Ang) QXX 3.0731 QYY -8.3674 QZZ 5.2943 QXY 3.5883 QXZ 0.0000 QYZ -0.0005 Octapole Moments (Debye-Ang^2) XXX -7.9008 XXY -0.1427 XYY -3.3873 YYY 1.8985 XXZ 0.0000 XYZ -0.0001 YYZ -0.0002 XZZ -1.9863 YZZ -2.2076 ZZZ 0.0008 Traceless Octapole Moments (Debye-Ang^2) XXX 0.9577 YYY 32.5440 ZZZ 0.0062 XXY -0.7847 XXZ -0.0016 XYY -10.9865 XYZ -0.0009 XZZ 10.0287 YYZ -0.0046 YZZ -31.7592 Hexadecapole Moments (Debye-Ang^3) XXXX -41.1175 XXXY 9.6697 XXYY -28.5376 XYYY 15.1986 YYYY -140.5249 XXXZ -0.0010 XXYZ -0.0002 XYYZ -0.0006 YYYZ -0.0007 XXZZ -40.1886 XYZZ 3.2454 YYZZ -56.3865 XZZZ -0.0009 YZZZ -0.0005 ZZZZ -195.5753 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -78.3912 XXXY -249.7970 XXXZ 0.0104 XXYY 150.6108 XXYZ -0.0105 XXZZ -72.2195 XYYY 330.7373 XYYZ -0.0287 XYZZ -80.9403 XZZZ 0.0184 YYYY -111.6946 YYYZ -0.0290 YYZZ -38.9162 YZZZ 0.0396 ZZZZ 111.1357 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:39:58 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004887 0.0000284 0.0007490 -0.0000583 -0.0002354 -0.0002252 2 0.0004861 -0.0009210 0.0003550 -0.0003037 -0.0000199 0.0001853 3 -0.0000005 -0.0000005 0.0001391 -0.0000515 0.0000966 -0.0002125 7 8 9 10 1 0.0007389 -0.0000585 -0.0002153 -0.0002349 2 0.0003458 -0.0003026 0.0001961 -0.0000211 3 -0.0001392 0.0000536 0.0002105 -0.0000955 Max gradient component = 9.210E-04 RMS gradient = 3.317E-04 Gradient time: CPU 0.88 s wall 1.43 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:40:00 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Coordinates (Angstroms) ATOM X Y Z 1 O 0.419528 -1.369551 0.000000 2 C 0.157562 -0.182908 0.000000 3 C -0.028331 0.595768 -1.293379 4 H -1.068788 0.936942 -1.376132 5 H 0.205983 -0.043115 -2.146993 6 H 0.602591 1.492441 -1.311606 7 C -0.028331 0.595768 1.293379 8 H -1.068788 0.936942 1.376132 9 H 0.602591 1.492441 1.311606 10 H 0.205983 -0.043115 2.146993 Point Group: cs Number of degrees of freedom: 13 Energy is -193.155586752 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001047 0.026854 0.048798 0.059380 0.130739 0.153641 0.177576 0.206992 0.299483 0.303139 0.312797 0.358560 0.859295 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00011032 Step Taken. Stepsize is 0.293182 Maximum Tolerance Cnvgd? Gradient 0.000592 0.000300 NO Displacement 0.217718 0.001200 NO Energy change 0.000517 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.270453 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.502980 -1.351203 0.000000 2 C 0.177826 -0.179885 0.000000 3 C -0.040475 0.591905 -1.291667 4 H -1.071083 0.966075 -1.341568 5 H 0.153577 -0.055161 -2.149325 6 H 0.617578 1.468532 -1.333371 7 C -0.040475 0.591905 1.291667 8 H -1.071083 0.966075 1.341568 9 H 0.617578 1.468532 1.333371 10 H 0.153577 -0.055161 2.149325 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9792338819 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:40:00 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:40:00 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 396 shell pairs There are 2726 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.80E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:40:01 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1503846777 2.93E-03 using static schedular for incremental DFT 2 -193.1556121457 2.27E-04 using static schedular for incremental DFT 3 -193.1556541401 1.97E-04 using static schedular for incremental DFT 4 -193.1556735750 7.60E-05 using static schedular for incremental DFT 5 -193.1556755566 4.28E-05 using static schedular for incremental DFT 6 -193.1556765296 7.45E-06 using static schedular for incremental DFT 7 -193.1556765609 9.72E-07 using static schedular for incremental DFT 8 -193.1556769339 4.13E-07 using static schedular for incremental DFT 9 -193.1556769291 1.31E-07 using static schedular for incremental DFT 10 -193.1556769265 8.33E-08 Convergence criterion met --------------------------------------- SCF time: CPU 4.13 s wall 8.73 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:40:09 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.426384 2 C 0.452577 3 C -0.525821 4 H 0.166586 5 H 0.180267 6 H 0.165872 7 C -0.525827 8 H 0.166587 9 H 0.165874 10 H 0.180268 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7671 Y 2.7111 Z 0.0000 Tot 2.8175 Quadrupole Moments (Debye-Ang) XX -24.3876 XY 1.4570 YY -27.9027 XZ 0.0000 YZ 0.0000 ZZ -23.4982 Traceless Quadrupole Moments (Debye-Ang) QXX 2.6258 QYY -7.9196 QZZ 5.2938 QXY 4.3710 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX -8.9121 XXY 0.1183 XYY -4.0588 YYY 1.4419 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -2.2996 YZZ -2.2794 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 3.7530 YYY 28.1012 ZZZ 0.0000 XXY 3.9320 XXZ 0.0000 XYY -15.0706 XYZ 0.0000 XZZ 11.3177 YYZ 0.0000 YZZ -32.0332 Hexadecapole Moments (Debye-Ang^3) XXXX -43.9347 XXXY 11.9511 XXYY -28.8358 XYYY 17.5739 YYYY -138.1896 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -40.8194 XYZZ 4.2661 YYZZ -55.8051 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -195.0082 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -42.5344 XXXY -265.7306 XXXZ -0.0008 XXYY 134.3888 XXYZ 0.0001 XXZZ -91.8543 XYYY 324.6609 XYYZ 0.0005 XYZZ -58.9303 XZZZ 0.0003 YYYY -107.6390 YYYZ -0.0002 YYZZ -26.7498 YZZZ 0.0001 ZZZZ 118.6041 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:40:09 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000859 0.0001120 0.0003071 -0.0000365 -0.0001242 -0.0001594 2 -0.0000557 0.0000925 0.0001440 -0.0001071 0.0000074 -0.0000627 3 -0.0000000 0.0000000 0.0002481 0.0000551 -0.0000291 0.0000031 7 8 9 10 1 0.0003069 -0.0000362 -0.0001595 -0.0001242 2 0.0001440 -0.0001072 -0.0000628 0.0000076 3 -0.0002479 -0.0000551 -0.0000031 0.0000289 Max gradient component = 3.071E-04 RMS gradient = 1.301E-04 Gradient time: CPU 1.23 s wall 1.78 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:40:12 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 7 Coordinates (Angstroms) ATOM X Y Z 1 O 0.502980 -1.351203 0.000000 2 C 0.177826 -0.179885 0.000000 3 C -0.040475 0.591905 -1.291667 4 H -1.071083 0.966075 -1.341568 5 H 0.153577 -0.055161 -2.149325 6 H 0.617578 1.468532 -1.333371 7 C -0.040475 0.591905 1.291667 8 H -1.071083 0.966075 1.341568 9 H 0.617578 1.468532 1.333371 10 H 0.153577 -0.055161 2.149325 Point Group: cs Number of degrees of freedom: 13 Energy is -193.155676927 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001096 0.027081 0.048750 0.057058 0.130768 0.151587 0.175838 0.207014 0.299458 0.303128 0.317587 0.359237 0.860430 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000486 Step Taken. Stepsize is 0.027770 Maximum Tolerance Cnvgd? Gradient 0.000475 0.000300 NO Displacement 0.018852 0.001200 NO Energy change -0.000090 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.023146 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.510473 -1.348366 0.000000 2 C 0.177760 -0.179117 0.000000 3 C -0.042286 0.591597 -1.292574 4 H -1.071565 0.969013 -1.342503 5 H 0.150642 -0.057065 -2.149302 6 H 0.619093 1.466004 -1.336156 7 C -0.042286 0.591597 1.292574 8 H -1.071565 0.969013 1.342503 9 H 0.619093 1.466004 1.336156 10 H 0.150642 -0.057065 2.149302 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9566009002 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:40:12 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:40:12 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 396 shell pairs There are 2726 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.80E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:40:14 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1551321036 3.39E-04 using static schedular for incremental DFT 2 -193.1556788456 1.94E-05 using static schedular for incremental DFT 3 -193.1556794236 1.18E-05 using static schedular for incremental DFT 4 -193.1556794923 4.40E-06 using static schedular for incremental DFT 5 -193.1556794935 3.67E-06 using static schedular for incremental DFT 6 -193.1556793284 1.33E-06 using static schedular for incremental DFT 7 -193.1556793156 2.56E-07 using static schedular for incremental DFT 8 -193.1556793143 1.01E-07 using static schedular for incremental DFT 9 -193.1556793324 5.44E-08 Convergence criterion met --------------------------------------- SCF time: CPU 4.40 s wall 11.04 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:40:25 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.426255 2 C 0.452516 3 C -0.525828 4 H 0.166405 5 H 0.180298 6 H 0.165997 7 C -0.525887 8 H 0.166407 9 H 0.166022 10 H 0.180325 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7757 Y 2.7069 Z 0.0001 Tot 2.8158 Quadrupole Moments (Debye-Ang) XX -24.4035 XY 1.4782 YY -27.8863 XZ 0.0001 YZ 0.0000 ZZ -23.4963 Traceless Quadrupole Moments (Debye-Ang) QXX 2.5757 QYY -7.8729 QZZ 5.2972 QXY 4.4347 QXZ 0.0002 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX -8.9659 XXY 0.1373 XYY -4.1035 YYY 1.3572 XXZ 0.0001 XYZ 0.0001 YYZ 0.0002 XZZ -2.3116 YZZ -2.2877 ZZZ 0.0007 Traceless Octapole Moments (Debye-Ang^2) XXX 3.9403 YYY 27.4971 ZZZ 0.0019 XXY 4.4384 XXZ -0.0017 XYY -15.4098 XYZ 0.0010 XZZ 11.4696 YYZ -0.0003 YZZ -31.9355 Hexadecapole Moments (Debye-Ang^3) XXXX -44.2105 XXXY 12.1542 XXYY -28.8471 XYYY 17.7695 YYYY -137.8642 XXXZ 0.0001 XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0003 XXZZ -40.9034 XYZZ 4.3417 YYZZ -55.7735 XZZZ 0.0003 YZZZ 0.0000 ZZZZ -195.2703 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -41.1536 XXXY -265.7526 XXXZ -0.0135 XXYY 132.5629 XXYZ 0.0036 XXZZ -91.4093 XYYY 323.8571 XYYZ 0.0110 XYZZ -58.1046 XZZZ 0.0025 YYYY -107.6443 YYYZ 0.0125 YYZZ -24.9186 YZZZ -0.0161 ZZZZ 116.3279 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:40:25 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000669 -0.0000500 0.0000393 -0.0000020 -0.0000265 -0.0000192 2 -0.0001224 -0.0000044 0.0001143 -0.0000782 0.0000187 0.0000086 3 0.0000001 -0.0000004 0.0000437 0.0000167 -0.0000308 -0.0000282 7 8 9 10 1 0.0000388 -0.0000021 -0.0000186 -0.0000266 2 0.0001140 -0.0000783 0.0000093 0.0000184 3 -0.0000448 -0.0000162 0.0000283 0.0000318 Max gradient component = 1.224E-04 RMS gradient = 4.978E-05 Gradient time: CPU 1.00 s wall 2.11 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:40:27 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 8 Coordinates (Angstroms) ATOM X Y Z 1 O 0.510473 -1.348366 0.000000 2 C 0.177760 -0.179117 0.000000 3 C -0.042286 0.591597 -1.292574 4 H -1.071565 0.969013 -1.342503 5 H 0.150642 -0.057065 -2.149302 6 H 0.619093 1.466004 -1.336156 7 C -0.042286 0.591597 1.292574 8 H -1.071565 0.969013 1.342503 9 H 0.619093 1.466004 1.336156 10 H 0.150642 -0.057065 2.149302 Point Group: cs Number of degrees of freedom: 13 Energy is -193.155679332 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001106 0.027629 0.047118 0.052386 0.130591 0.131922 0.175339 0.211611 0.298886 0.302595 0.316929 0.361342 0.860780 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.004455 Maximum Tolerance Cnvgd? Gradient 0.000155 0.000300 YES Displacement 0.002738 0.001200 NO Energy change -0.000002 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.004959 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.511414 -1.347498 0.000000 2 C 0.177518 -0.178656 0.000000 3 C -0.042720 0.591424 -1.292813 4 H -1.071652 0.969701 -1.343415 5 H 0.150755 -0.057752 -2.148976 6 H 0.619150 1.465511 -1.336406 7 C -0.042720 0.591424 1.292813 8 H -1.071652 0.969701 1.343415 9 H 0.619150 1.465511 1.336406 10 H 0.150755 -0.057752 2.148976 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9618271062 hartrees There are 16 alpha and 16 beta electrons ------------------------------------------------- - Entering fldman on Wed Aug 17 14:40:28 2011 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees ------------------------------------------------- - Entering gesman on Wed Aug 17 14:40:28 2011 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 396 shell pairs There are 2726 function pairs There are 28 shells and 72 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.80E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:40:28 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -193.1555898887 5.68E-04 using static schedular for incremental DFT 2 -193.1556270803 5.62E-04 using static schedular for incremental DFT 3 -193.1556663148 2.81E-04 using static schedular for incremental DFT 4 -193.1556740276 1.80E-04 using static schedular for incremental DFT 5 -193.1556794221 4.34E-05 using static schedular for incremental DFT 6 -193.1556912687 1.15E-05 using static schedular for incremental DFT VarThresh incresed to 6 to improve convergence. 7 -193.1556912722 1.01E-05 using static schedular for incremental DFT 8 -193.1556912602 1.47E-06 using static schedular for incremental DFT 9 -193.1556909447 9.29E-07 using static schedular for incremental DFT VarThresh incresed to 7 to improve convergence. 10 -193.1556909451 8.11E-07 using static schedular for incremental DFT 11 -193.1556909618 1.53E-07 using static schedular for incremental DFT 12 -193.1556909278 3.90E-08 Convergence criterion met --------------------------------------- SCF time: CPU 4.70 s wall 12.94 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:40:41 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.426202 2 C 0.452554 3 C -0.525111 4 H 0.165571 5 H 0.180352 6 H 0.166006 7 C -0.525633 8 H 0.166086 9 H 0.166017 10 H 0.180360 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7741 Y 2.7048 Z 0.0004 Tot 2.8134 Quadrupole Moments (Debye-Ang) XX -24.4094 XY 1.4819 YY -27.8829 XZ -0.0019 YZ 0.0007 ZZ -23.4962 Traceless Quadrupole Moments (Debye-Ang) QXX 2.5604 QYY -7.8603 QZZ 5.2998 QXY 4.4457 QXZ -0.0056 QYZ 0.0020 Octapole Moments (Debye-Ang^2) XXX -8.9542 XXY 0.1321 XYY -4.1046 YYY 1.3290 XXZ 0.0025 XYZ -0.0019 YYZ 0.0015 XZZ -2.3039 YZZ -2.2953 ZZZ 0.0021 Traceless Octapole Moments (Debye-Ang^2) XXX 3.9512 YYY 27.4431 ZZZ -0.0231 XXY 4.4835 XXZ 0.0189 XYY -15.4803 XYZ -0.0286 XZZ 11.5291 YYZ 0.0041 YZZ -31.9266 Hexadecapole Moments (Debye-Ang^3) XXXX -44.2640 XXXY 12.1898 XXYY -28.8464 XYYY 17.7938 YYYY -137.7674 XXXZ -0.0069 XXYZ 0.0032 XYYZ -0.0027 YYYZ 0.0025 XXZZ -40.9231 XYZZ 4.3502 YYZZ -55.7665 XZZZ -0.0061 YZZZ 0.0022 ZZZZ -195.3417 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -40.7164 XXXY -265.0940 XXXZ -0.0146 XXYY 132.0026 XXYZ 0.2535 XXZZ -91.2862 XYYY 323.3311 XYYZ -0.0490 XYZZ -58.2371 XZZZ 0.0636 YYYY -107.3547 YYYZ 0.0066 YYZZ -24.6479 YZZZ -0.2602 ZZZZ 115.9342 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:40:41 2011 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000133 0.0000690 -0.0000780 0.0000208 0.0000234 -0.0000092 2 0.0000363 -0.0000162 -0.0000030 -0.0000290 0.0000121 0.0000114 3 0.0000041 -0.0000074 0.0000145 0.0000002 -0.0000035 -0.0000028 7 8 9 10 1 -0.0000484 0.0000083 -0.0000146 0.0000154 2 -0.0000124 -0.0000237 0.0000098 0.0000149 3 -0.0000119 0.0000030 0.0000016 0.0000023 Max gradient component = 7.796E-05 RMS gradient = 2.526E-05 Gradient time: CPU 0.94 s wall 1.80 s ------------------------------------------------- - Entering optman on Wed Aug 17 14:40:43 2011 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 9 Coordinates (Angstroms) ATOM X Y Z 1 O 0.511414 -1.347498 0.000000 2 C 0.177518 -0.178656 0.000000 3 C -0.042720 0.591424 -1.292813 4 H -1.071652 0.969701 -1.343415 5 H 0.150755 -0.057752 -2.148976 6 H 0.619150 1.465511 -1.336406 7 C -0.042720 0.591424 1.292813 8 H -1.071652 0.969701 1.343415 9 H 0.619150 1.465511 1.336406 10 H 0.150755 -0.057752 2.148976 Point Group: cs Number of degrees of freedom: 13 Energy is -193.155690928 Hessian Updated using BFGS Update internal optimization with constraints (0) 13 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001099 0.026392 0.048246 0.058196 0.125519 0.133658 0.176444 0.205181 0.296481 0.300592 0.316359 0.360926 0.875823 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000954 Maximum Tolerance Cnvgd? Gradient 0.000031 0.000300 YES Displacement 0.000733 0.001200 YES Energy change -0.000012 0.000001 NO Distance Matrix (Angstroms) O ( 1) C ( 2) C ( 3) H ( 4) H ( 5) H ( 6) C ( 2) 1.215598 C ( 3) 2.395381 1.520821 H ( 4) 3.111314 2.164235 1.097431 H ( 5) 2.532117 2.152541 1.091731 1.788538 H ( 6) 3.116185 2.164325 1.097269 1.762013 1.788852 C ( 7) 2.395381 1.520821 2.585627 2.855082 3.507816 2.848666 H ( 8) 3.111314 2.164235 2.855082 2.686829 3.840147 3.207192 H ( 9) 3.116185 2.164325 2.848666 3.207192 3.832442 2.672813 H ( 10) 2.532117 2.152541 3.507816 3.840147 4.297952 3.832442 C ( 7) H ( 8) H ( 9) H ( 8) 1.097431 H ( 9) 1.097269 1.762013 H ( 10) 1.091731 1.788538 1.788852 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** ------------------------------------------------- - Entering anlman on Wed Aug 17 14:40:43 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.426202 2 C 0.452554 3 C -0.525111 4 H 0.165571 5 H 0.180352 6 H 0.166006 7 C -0.525633 8 H 0.166086 9 H 0.166017 10 H 0.180360 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7741 Y 2.7048 Z 0.0004 Tot 2.8134 Quadrupole Moments (Debye-Ang) XX -24.4094 XY 1.4819 YY -27.8829 XZ -0.0019 YZ 0.0007 ZZ -23.4962 Traceless Quadrupole Moments (Debye-Ang) QXX 2.5604 QYY -7.8603 QZZ 5.2998 QXY 4.4457 QXZ -0.0056 QYZ 0.0020 Octapole Moments (Debye-Ang^2) XXX -8.9542 XXY 0.1321 XYY -4.1046 YYY 1.3290 XXZ 0.0025 XYZ -0.0019 YYZ 0.0015 XZZ -2.3039 YZZ -2.2953 ZZZ 0.0021 Traceless Octapole Moments (Debye-Ang^2) XXX 3.9512 YYY 27.4431 ZZZ -0.0231 XXY 4.4835 XXZ 0.0189 XYY -15.4803 XYZ -0.0286 XZZ 11.5291 YYZ 0.0041 YZZ -31.9266 Hexadecapole Moments (Debye-Ang^3) XXXX -44.2640 XXXY 12.1898 XXYY -28.8464 XYYY 17.7938 YYYY -137.7674 XXXZ -0.0069 XXYZ 0.0032 XYYZ -0.0027 YYYZ 0.0025 XXZZ -40.9231 XYZZ 4.3502 YYZZ -55.7665 XZZZ -0.0061 YZZZ 0.0022 ZZZZ -195.3417 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -40.7164 XXXY -265.0940 XXXZ -0.0146 XXYY 132.0026 XXYZ 0.2535 XXZZ -91.2862 XYYY 323.3311 XYYZ -0.0490 XYZZ -58.2371 XZZZ 0.0636 YYYY -107.3547 YYYZ 0.0066 YYZZ -24.6479 YZZZ -0.2602 ZZZZ 115.9342 ----------------------------------------------------------------- Total job time: 137.44s(wall), 52.74s(cpu) Wed Aug 17 14:40:43 2011 parallel ERROR: on open sem 22 'Invalid argument' parallel ERROR: on open sem 22 'Invalid argument' parallel ERROR: on wait semaphore 9 'Bad file descriptor' parallel ERROR: on release semaphore 9 'Bad file descriptor' parallel ERROR: on wait semaphore 9 'Bad file descriptor' parallel ERROR: on release semaphore 9 'Bad file descriptor' parallel ERROR: on 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(31395) Spartan 'O6 Quantum Mechanics Module 132v4 Scratch files written to /tmp/qcscratch_iainaldous_31303.0// Macintosh (OS-X) Q-chem begins on Wed Aug 17 14:41:12 2011 Processing $rem in system registry ... MEM_TOTAL 1024 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08122.app/Contents/SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE FREQ ... EXCHANGE B3LYP ... CORRELATION none (built-in) ... BASIS 6-31G(d) ... GEOM_OPT_MAX_CYCLES 5000 ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... SCF_GUESS READ ... VARTHRESH 0 ... GUI GUI_SPARTAN ... BATCH_JOB_NUMBER 2 Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000078 1.401465 0.000000 2 C -0.000176 0.185867 0.000000 3 C -0.000098 -0.615088 -1.292813 4 H 0.885219 -1.261623 -1.343415 5 H -0.007677 0.062263 -2.148976 6 H -0.876739 -1.273571 -1.336406 7 C -0.000098 -0.615088 1.292813 8 H 0.885219 -1.261623 1.343415 9 H -0.876739 -1.273571 1.336406 10 H -0.007677 0.062263 2.148976 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 118.9618271062 hartrees There are 16 alpha and 16 beta electrons theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Requested basis set is 6-31G(d) There are 28 shells and 72 basis functions Total Memory Limit 1024 MB Mega-Array Size 139 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 132v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Wed Aug 17 14:41:12 2011 - ------------------------------------------------- Distance Matrix (Angstroms) O ( 1) C ( 2) C ( 3) H ( 4) H ( 5) H ( 6) C ( 2) 1.215598 C ( 3) 2.395381 1.520821 H ( 4) 3.111314 2.164235 1.097431 H ( 5) 2.532117 2.152541 1.091731 1.788538 H ( 6) 3.116185 2.164325 1.097269 1.762013 1.788852 C ( 7) 2.395381 1.520821 2.585627 2.855082 3.507816 2.848666 H ( 8) 3.111314 2.164235 2.855082 2.686829 3.840147 3.207192 H ( 9) 3.116185 2.164325 2.848666 3.207192 3.832442 2.672813 H ( 10) 2.532117 2.152541 3.507816 3.840147 4.297952 3.832442 C ( 7) H ( 8) H ( 9) H ( 8) 1.097431 H ( 9) 1.097269 1.762013 H ( 10) 1.091731 1.788538 1.788852 ------------------------------------------------- - Entering gesman on Wed Aug 17 14:41:12 2011 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 396 shell pairs There are 2726 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.80E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Aug 17 14:41:13 2011 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT Warning! Inaccurate integrated density: Number of electrons = 32 Numerical integral = 25.187111937762 Relative error = -21.2902751945 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -181.9803310139 6.80E-02 using static schedular for incremental DFT 2 -184.4332285385 1.02E-01 using static schedular for incremental DFT 3 -192.1527081711 4.38E-02 using static schedular for incremental DFT 4 -192.9683031338 1.95E-02 using static schedular for incremental DFT 5 -193.1511145473 2.73E-03 using static schedular for incremental DFT 6 -193.1542554924 1.39E-03 using static schedular for incremental DFT 7 -193.1554363989 1.44E-04 using static schedular for incremental DFT 8 -193.1554393486 7.00E-05 using static schedular for incremental DFT 9 -193.1554392026 1.46E-05 using static schedular for incremental DFT 10 -193.1554393578 2.09E-06 using static schedular for incremental DFT 11 -193.1554394122 2.54E-07 using static schedular for incremental DFT 12 -193.1554392013 5.49E-08 Convergence criterion met --------------------------------------- SCF time: CPU 4.26 s wall 9.44 s ------------------------------------------------- - Entering anlman on Wed Aug 17 14:41:22 2011 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.421519 2 C 0.451569 3 C -0.526147 4 H 0.164950 5 H 0.183759 6 H 0.162413 7 C -0.526147 8 H 0.164950 9 H 0.162413 10 H 0.183759 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0071 Y -2.8047 Z 0.0000 Tot 2.8047 Quadrupole Moments (Debye-Ang) XX -23.8911 XY -0.0151 YY -28.2282 XZ 0.0000 YZ 0.0000 ZZ -23.4636 Traceless Quadrupole Moments (Debye-Ang) QXX 3.9096 QYY -9.1017 QZZ 5.1920 QXY -0.0452 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0441 XXY 0.4174 XYY 0.0100 YYY -1.5374 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0201 YZZ 2.4074 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX -0.0071 YYY -34.6478 ZZZ 0.0000 XXY 2.3989 XXZ 0.0000 XYY -0.0724 XYZ 0.0000 XZZ 0.0795 YYZ 0.0000 YZZ 32.2489 Hexadecapole Moments (Debye-Ang^3) XXXX -35.2755 XXXY -0.0597 XXYY -26.5725 XYYY -0.0174 YYYY -148.0946 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -39.4021 XYZZ -0.0673 YYZZ -57.1064 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -195.1108 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -213.2072 XXXY 0.2343 XXXZ 0.0000 XXYY 331.3159 XXYZ 0.0000 XXZZ -118.1087 XYYY 4.6702 XYYZ 0.0000 XYZZ -4.9045 XZZZ 0.0000 YYYY -312.1108 YYYZ 0.0000 YYZZ -19.2051 YZZZ 0.0000 ZZZZ 137.3138 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Aug 17 14:41:22 2011 - ------------------------------------------------- 1 0 9 0.047451 0.010043 2 0 9 0.011374 0.002897 3 0 9 0.001582 0.000416 4 0 9 0.000161 0.000049 5 5 4 0.000015 0.000006 6 9 0 0.000000 0.000000 Roots Converged Calculating MO derivatives via CPSCF CPSCF will be done in 4 segments to save memory. Calculating analytic Hessian of the SCF energy Polarizability Matrix (a.u.) 1 2 3 1 -26.8879009 0.0003122 -0.0000000 2 0.0003122 -38.7016219 -0.0000005 3 -0.0000000 -0.0000005 -36.2867706 Warning: Net Molecular Charges From Derivative of Dipole Moment are Inconsistent Derivative of Dipole Moment Matrix (a.u.) 1 2 3 1 -0.2850520 -0.0009847 0.0000000 2 0.0006886 -1.0073822 -0.0000046 3 0.0000013 0.0000024 -0.6082331 4 0.1113873 -0.0021607 -0.0000000 5 -0.0036309 1.1115730 0.0000016 6 0.0000010 -0.0000056 1.1122563 7 0.0779679 0.0032510 0.0011009 8 0.0003326 -0.0967387 -0.1442557 9 0.0027458 -0.1816572 -0.2908081 10 -0.0341979 0.0927488 0.0062196 11 0.0843136 0.0216710 -0.0039013 12 -0.0359895 -0.0039405 0.0503353 13 0.0759393 0.0001593 -0.0005422 14 0.0000951 0.0036011 0.0820490 15 -0.0002055 0.0443703 -0.0615129 16 -0.0328610 -0.0945884 -0.0062621 17 -0.0832693 0.0193758 -0.0026593 18 0.0342144 -0.0036310 0.0500902 19 0.0779533 0.0032535 -0.0011051 20 0.0003322 -0.0967350 0.1442561 21 -0.0027120 0.1816919 -0.2908243 22 -0.0341930 0.0927892 -0.0063184 23 0.0843107 0.0216405 0.0039860 24 0.0359933 0.0039470 0.0503269 25 -0.0328591 -0.0946256 0.0063583 26 -0.0832671 0.0193471 0.0027425 27 -0.0342139 0.0036361 0.0500896 28 0.0759339 0.0001598 0.0005397 29 0.0000966 0.0036541 -0.0821060 30 0.0002073 -0.0442979 -0.0616163 Direct stationary perturbation theory relativistic correction: rels = 0.056054828089 relv = -0.241499626737 rel2e = 0.092688935015 E_rel = -0.092755863634 ----------------------------------------- Net: 0.00006 0.00012 0.00020 ----------------------------------------- Hessian of the SCF Energy 1 2 3 4 5 6 1 0.0226844 0.0000754 0.0000000 -0.0680775 -0.0001104 -0.0000000 2 0.0000754 0.8547155 0.0000000 -0.0001090 -0.7573743 0.0000000 3 0.0000000 0.0000000 0.0972651 -0.0000000 -0.0000000 -0.1121904 4 -0.0680775 -0.0001090 -0.0000000 0.2429508 -0.0001237 0.0000000 5 -0.0001104 -0.7573743 -0.0000000 -0.0001237 0.9703511 0.0000000 6 -0.0000000 0.0000000 -0.1121904 0.0000000 0.0000000 0.4998226 7 0.0258730 0.0000738 -0.0000191 -0.0904510 -0.0000221 -0.0001968 8 0.0001105 -0.0477163 -0.0410332 0.0000450 -0.0922366 -0.0258045 9 -0.0000285 -0.0191057 0.0086935 -0.0000509 -0.0278975 -0.1773458 10 -0.0009834 -0.0012032 0.0001105 0.0021525 -0.0011609 -0.0006941 11 -0.0023726 -0.0013834 -0.0045867 0.0143437 -0.0132576 0.0016541 12 -0.0035705 -0.0033595 -0.0036269 0.0268004 -0.0149322 0.0043747 13 -0.0012371 -0.0000287 0.0000328 -0.0012315 0.0000282 0.0000513 14 0.0000104 0.0017873 0.0016749 -0.0001620 0.0124045 -0.0164144 15 0.0000466 0.0000338 0.0061338 -0.0002334 0.0229576 -0.0254905 16 -0.0009553 0.0011748 -0.0001038 0.0020959 0.0012719 0.0008067 17 0.0022692 -0.0013614 -0.0046312 -0.0141104 -0.0133948 0.0017876 18 0.0035764 -0.0034456 -0.0037277 -0.0265356 -0.0152291 0.0046499 19 0.0258790 0.0000715 0.0000177 -0.0904566 -0.0000195 0.0001988 20 0.0001105 -0.0477155 0.0410305 0.0000452 -0.0922381 0.0258052 21 0.0000296 0.0191063 0.0086940 0.0000504 0.0278953 -0.1773526 22 -0.0009836 -0.0012019 -0.0001165 0.0021521 -0.0011635 0.0007014 23 -0.0023733 -0.0013815 0.0045921 0.0143445 -0.0132594 -0.0016587 24 0.0035710 0.0033555 -0.0036303 -0.0267999 0.0149371 0.0043725 25 -0.0009557 0.0011745 0.0001085 0.0020960 0.0012736 -0.0008116 26 0.0022689 -0.0013591 0.0046353 -0.0141111 -0.0133972 -0.0017895 27 -0.0035765 0.0034407 -0.0037285 0.0265365 0.0152360 0.0046447 28 -0.0012380 -0.0000289 -0.0000327 -0.0012316 0.0000283 -0.0000514 29 0.0000105 0.0017887 -0.0016759 -0.0001628 0.0124022 0.0164197 30 -0.0000467 -0.0000407 0.0061262 0.0002336 -0.0229476 -0.0254845 7 8 9 10 11 12 1 0.0258730 0.0001105 -0.0000285 -0.0009834 -0.0023726 -0.0035705 2 0.0000738 -0.0477163 -0.0191057 -0.0012032 -0.0013834 -0.0033595 3 -0.0000191 -0.0410332 0.0086935 0.0001105 -0.0045867 -0.0036269 4 -0.0904510 0.0000450 -0.0000509 0.0021525 0.0143437 0.0268004 5 -0.0000221 -0.0922366 -0.0278975 -0.0011609 -0.0132576 -0.0149322 6 -0.0001968 -0.0258045 -0.1773458 -0.0006941 0.0016541 0.0043747 7 0.5278564 -0.0000191 0.0002831 -0.2169324 0.1298642 0.0129785 8 -0.0000191 0.5589893 -0.0726370 0.1266368 -0.1348580 -0.0054876 9 0.0002831 -0.0726370 0.5147251 0.0094825 -0.0040596 -0.0514736 10 -0.2169324 0.1266368 0.0094825 0.2361376 -0.1389941 -0.0097193 11 0.1298642 -0.1348580 -0.0040596 -0.1389941 0.1460600 0.0075768 12 0.0129785 -0.0054876 -0.0514736 -0.0097193 0.0075768 0.0489713 13 -0.0501920 0.0011328 -0.0015161 0.0013537 0.0158041 -0.0221923 14 0.0012090 -0.1585104 0.1384665 -0.0018016 -0.0104518 0.0132400 15 -0.0015195 0.1337600 -0.2157970 -0.0006920 -0.0027721 0.0030458 16 -0.2136807 -0.1278231 -0.0082214 -0.0218490 -0.0169711 -0.0012909 17 -0.1310171 -0.1384200 -0.0031393 0.0165189 0.0131130 0.0015365 18 -0.0114879 -0.0044951 -0.0514302 0.0014241 0.0016899 -0.0002354 19 0.0174287 -0.0000790 0.0000891 -0.0005360 -0.0010401 -0.0027663 20 -0.0000789 0.0146725 -0.0133893 0.0002111 0.0000396 0.0014384 21 -0.0000909 0.0133877 -0.0234235 -0.0000347 0.0004007 -0.0001191 22 -0.0005363 0.0002128 0.0000294 0.0005305 -0.0001851 0.0000712 23 -0.0010399 0.0000381 -0.0003985 -0.0001839 0.0007501 0.0002588 24 0.0027657 -0.0014375 -0.0001173 -0.0000711 -0.0002591 -0.0016459 25 -0.0005260 -0.0002062 -0.0000583 -0.0000867 -0.0000938 0.0000677 26 0.0010077 0.0000239 -0.0004171 0.0000973 0.0000588 -0.0002838 27 -0.0026856 -0.0014393 -0.0001324 0.0000582 0.0002864 0.0002724 28 0.0011557 -0.0000110 -0.0000096 0.0002139 -0.0003555 -0.0003785 29 0.0000223 -0.0019855 0.0025736 -0.0001206 -0.0000709 0.0000127 30 -0.0000298 0.0051720 -0.0037051 0.0001344 0.0000709 0.0004376 13 14 15 16 17 18 1 -0.0012371 0.0000104 0.0000466 -0.0009553 0.0022692 0.0035764 2 -0.0000287 0.0017873 0.0000338 0.0011748 -0.0013614 -0.0034456 3 0.0000328 0.0016749 0.0061338 -0.0001038 -0.0046312 -0.0037277 4 -0.0012315 -0.0001620 -0.0002334 0.0020959 -0.0141104 -0.0265356 5 0.0000282 0.0124045 0.0229576 0.0012719 -0.0133948 -0.0152291 6 0.0000513 -0.0164144 -0.0254905 0.0008067 0.0017876 0.0046499 7 -0.0501920 0.0012090 -0.0015195 -0.2136807 -0.1310171 -0.0114879 8 0.0011328 -0.1585104 0.1337600 -0.1278231 -0.1384200 -0.0044951 9 -0.0015161 0.1384665 -0.2157970 -0.0082214 -0.0031393 -0.0514302 10 0.0013537 -0.0018016 -0.0006920 -0.0218490 0.0165189 0.0014241 11 0.0158041 -0.0104518 -0.0027721 -0.0169711 0.0131130 0.0016899 12 -0.0221923 0.0132400 0.0030458 -0.0012909 0.0015365 -0.0002354 13 0.0474163 -0.0013208 0.0016332 0.0017334 -0.0156155 0.0219682 14 -0.0013208 0.1669286 -0.1468995 0.0020323 -0.0106210 0.0134530 15 0.0016332 -0.1468995 0.2335688 0.0007493 -0.0026787 0.0028782 16 0.0017334 0.0020323 0.0007493 0.2325144 0.1402895 0.0081243 17 -0.0156155 -0.0106210 -0.0026787 0.1402895 0.1498941 0.0066022 18 0.0219682 0.0134530 0.0028782 0.0081243 0.0066022 0.0489395 19 0.0011570 0.0000226 0.0000302 -0.0005257 0.0010075 0.0026858 20 -0.0000109 -0.0019882 -0.0051694 -0.0002041 0.0000249 0.0014388 21 0.0000093 -0.0025764 -0.0037041 0.0000641 0.0004197 -0.0001349 22 0.0002145 -0.0001201 -0.0001369 -0.0000868 0.0000962 -0.0000575 23 -0.0003562 -0.0000706 -0.0000697 -0.0000949 0.0000589 -0.0002871 24 0.0003786 -0.0000122 0.0004364 -0.0000678 0.0002833 0.0002727 25 0.0002142 0.0001247 0.0001280 0.0005409 0.0002013 -0.0000682 26 0.0003611 -0.0000629 -0.0000724 0.0002004 0.0007695 0.0002515 27 -0.0003703 -0.0000208 0.0004419 0.0000675 -0.0002521 -0.0016546 28 0.0005709 0.0000057 -0.0000054 0.0002138 0.0003607 0.0003702 29 0.0000057 0.0005846 0.0009102 0.0001251 -0.0000628 0.0000215 30 0.0000054 -0.0009111 -0.0015115 -0.0001256 0.0000736 0.0004430 19 20 21 22 23 24 1 0.0258790 0.0001105 0.0000296 -0.0009836 -0.0023733 0.0035710 2 0.0000715 -0.0477155 0.0191063 -0.0012019 -0.0013815 0.0033555 3 0.0000177 0.0410305 0.0086940 -0.0001165 0.0045921 -0.0036303 4 -0.0904566 0.0000452 0.0000504 0.0021521 0.0143445 -0.0267999 5 -0.0000195 -0.0922381 0.0278953 -0.0011635 -0.0132594 0.0149371 6 0.0001988 0.0258052 -0.1773526 0.0007014 -0.0016587 0.0043725 7 0.0174287 -0.0000789 -0.0000909 -0.0005363 -0.0010399 0.0027657 8 -0.0000790 0.0146725 0.0133877 0.0002128 0.0000381 -0.0014375 9 0.0000891 -0.0133893 -0.0234235 0.0000294 -0.0003985 -0.0001173 10 -0.0005360 0.0002111 -0.0000347 0.0005305 -0.0001839 -0.0000711 11 -0.0010401 0.0000396 0.0004007 -0.0001851 0.0007501 -0.0002591 12 -0.0027663 0.0014384 -0.0001191 0.0000712 0.0002588 -0.0016459 13 0.0011570 -0.0000109 0.0000093 0.0002145 -0.0003562 0.0003786 14 0.0000226 -0.0019882 -0.0025764 -0.0001201 -0.0000706 -0.0000122 15 0.0000302 -0.0051694 -0.0037041 -0.0001369 -0.0000697 0.0004364 16 -0.0005257 -0.0002041 0.0000641 -0.0000868 -0.0000949 -0.0000678 17 0.0010075 0.0000249 0.0004197 0.0000962 0.0000589 0.0002833 18 0.0026858 0.0014388 -0.0001349 -0.0000575 -0.0002871 0.0002727 19 0.5278564 -0.0000191 -0.0002831 -0.2169318 0.1298636 -0.0129784 20 -0.0000191 0.5589893 0.0726370 0.1266345 -0.1348551 0.0054856 21 -0.0002831 0.0726370 0.5147251 -0.0094841 0.0040592 -0.0514707 22 -0.2169318 0.1266345 -0.0094841 0.2361376 -0.1389941 0.0097193 23 0.1298636 -0.1348551 0.0040592 -0.1389941 0.1460600 -0.0075768 24 -0.0129784 0.0054856 -0.0514707 0.0097193 -0.0075768 0.0489713 25 -0.2136810 -0.1278209 0.0082231 -0.0218491 -0.0169710 0.0012908 26 -0.1310156 -0.1384167 0.0031393 0.0165184 0.0131129 -0.0015365 27 0.0114862 0.0044931 -0.0514262 -0.0014236 -0.0016897 -0.0002355 28 -0.0501904 0.0011328 0.0015160 0.0013538 0.0158045 0.0221921 29 0.0012099 -0.1585131 -0.1384684 -0.0018020 -0.0104516 -0.0132402 30 0.0015183 -0.1337681 -0.2157953 0.0006921 0.0027726 0.0030453 25 26 27 28 29 30 1 -0.0009557 0.0022689 -0.0035765 -0.0012380 0.0000105 -0.0000467 2 0.0011745 -0.0013591 0.0034407 -0.0000289 0.0017887 -0.0000407 3 0.0001085 0.0046353 -0.0037285 -0.0000327 -0.0016759 0.0061262 4 0.0020960 -0.0141111 0.0265365 -0.0012316 -0.0001628 0.0002336 5 0.0012736 -0.0133972 0.0152360 0.0000283 0.0124022 -0.0229476 6 -0.0008116 -0.0017895 0.0046447 -0.0000514 0.0164197 -0.0254845 7 -0.0005260 0.0010077 -0.0026856 0.0011557 0.0000223 -0.0000298 8 -0.0002062 0.0000239 -0.0014393 -0.0000110 -0.0019855 0.0051720 9 -0.0000583 -0.0004171 -0.0001324 -0.0000096 0.0025736 -0.0037051 10 -0.0000867 0.0000973 0.0000582 0.0002139 -0.0001206 0.0001344 11 -0.0000938 0.0000588 0.0002864 -0.0003555 -0.0000709 0.0000709 12 0.0000677 -0.0002838 0.0002724 -0.0003785 0.0000127 0.0004376 13 0.0002142 0.0003611 -0.0003703 0.0005709 0.0000057 0.0000054 14 0.0001247 -0.0000629 -0.0000208 0.0000057 0.0005846 -0.0009111 15 0.0001280 -0.0000724 0.0004419 -0.0000054 0.0009102 -0.0015115 16 0.0005409 0.0002004 0.0000675 0.0002138 0.0001251 -0.0001256 17 0.0002013 0.0007695 -0.0002521 0.0003607 -0.0000628 0.0000736 18 -0.0000682 0.0002515 -0.0016546 0.0003702 0.0000215 0.0004430 19 -0.2136810 -0.1310156 0.0114862 -0.0501904 0.0012099 0.0015183 20 -0.1278209 -0.1384167 0.0044931 0.0011328 -0.1585131 -0.1337681 21 0.0082231 0.0031393 -0.0514262 0.0015160 -0.1384684 -0.2157953 22 -0.0218491 0.0165184 -0.0014236 0.0013538 -0.0018020 0.0006921 23 -0.0169710 0.0131129 -0.0016897 0.0158045 -0.0104516 0.0027726 24 0.0012908 -0.0015365 -0.0002355 0.0221921 -0.0132402 0.0030453 25 0.2325144 0.1402895 -0.0081243 0.0017334 0.0020323 -0.0007493 26 0.1402895 0.1498941 -0.0066022 -0.0156155 -0.0106210 0.0026787 27 -0.0081243 -0.0066022 0.0489395 -0.0219682 -0.0134530 0.0028782 28 0.0017334 -0.0156155 -0.0219682 0.0474163 -0.0013208 -0.0016332 29 0.0020323 -0.0106210 -0.0134530 -0.0013208 0.1669286 0.1468995 30 -0.0007493 0.0026787 0.0028782 -0.0016332 0.1468995 0.2335688 Gradient time: CPU 238.34 s wall 518.97 s ------------------------------------------------- - Entering vibman on Wed Aug 17 14:50:02 2011 - ------------------------------------------------- ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Mode: 1 2 3 Frequency: 67.75 146.11 376.78 Force Cnst: 0.0028 0.0142 0.1837 Red. Mass: 1.0176 1.1302 2.1967 IR Active: YES YES YES IR Intens: 0.002 0.101 1.190 Raman Active: YES YES YES X Y Z X Y Z X Y Z O 0.000 0.000 0.000 -0.076 0.000 0.000 0.001 0.130 0.000 C 0.000 0.000 0.000 0.025 0.000 0.000 -0.002 0.130 0.000 C 0.021 0.000 0.000 0.037 0.000 0.000 0.000 -0.099 0.156 H 0.251 0.324 -0.146 -0.193 -0.322 0.157 -0.005 -0.121 0.366 H -0.348 -0.002 0.001 0.408 0.002 -0.002 0.000 -0.383 -0.068 H 0.256 -0.321 0.144 -0.198 0.318 -0.154 0.008 -0.124 0.366 C -0.021 0.000 0.000 0.037 0.000 0.000 0.000 -0.099 -0.156 H -0.251 -0.324 -0.146 -0.193 -0.322 -0.157 -0.005 -0.121 -0.366 H -0.256 0.321 0.144 -0.198 0.318 0.154 0.008 -0.124 -0.366 H 0.348 0.002 0.001 0.408 0.002 0.002 0.000 -0.383 0.068 Mode: 4 5 6 Frequency: 490.14 531.41 785.84 Force Cnst: 0.2846 0.5911 1.3226 Red. Mass: 2.0109 3.5524 3.6350 IR Active: YES YES YES IR Intens: 0.460 14.501 0.905 Raman Active: YES YES YES X Y Z X Y Z X Y Z O -0.098 0.001 0.000 0.000 0.000 0.309 0.000 0.172 0.000 C 0.278 0.001 0.000 0.000 0.000 -0.134 -0.001 0.142 0.000 C -0.022 -0.001 0.001 0.000 -0.163 -0.123 0.000 -0.134 -0.267 H -0.153 -0.146 -0.366 -0.008 -0.190 0.080 -0.004 -0.150 -0.186 H -0.316 -0.001 0.003 0.000 -0.443 -0.347 0.000 -0.314 -0.417 H -0.152 0.143 0.365 0.008 -0.188 0.084 0.004 -0.148 -0.185 C -0.022 -0.001 -0.001 0.000 0.163 -0.123 0.000 -0.134 0.267 H -0.153 -0.146 0.366 0.008 0.190 0.080 -0.004 -0.150 0.186 H -0.152 0.143 -0.365 -0.008 0.188 0.084 0.004 -0.148 0.185 H -0.316 -0.001 -0.003 0.000 0.443 -0.347 0.000 -0.314 0.417 Mode: 7 8 9 Frequency: 894.95 897.19 1095.56 Force Cnst: 0.7095 0.5953 1.0988 Red. Mass: 1.5036 1.2552 1.5537 IR Active: YES YES YES IR Intens: 5.576 1.019 0.005 Raman Active: YES YES YES X Y Z X Y Z X Y Z O 0.000 0.000 -0.020 0.000 0.000 -0.008 0.000 0.103 0.000 C 0.000 0.000 -0.104 0.000 0.000 -0.041 0.001 0.036 0.000 C -0.042 0.120 0.027 0.090 0.047 0.011 0.000 -0.115 0.062 H 0.017 0.152 0.524 -0.121 -0.210 -0.222 0.062 0.005 -0.308 H 0.099 -0.241 -0.255 -0.213 -0.094 -0.097 0.003 0.331 0.407 H 0.086 -0.059 0.189 -0.095 0.245 0.498 -0.062 -0.002 -0.316 C 0.042 -0.120 0.027 -0.090 -0.047 0.011 0.000 -0.115 -0.062 H -0.017 -0.152 0.524 0.121 0.209 -0.222 0.062 0.005 0.308 H -0.086 0.059 0.189 0.095 -0.245 0.498 -0.062 -0.002 0.316 H -0.099 0.241 -0.255 0.213 0.094 -0.097 0.003 0.331 -0.407 Mode: 10 11 12 Frequency: 1130.55 1245.00 1410.04 Force Cnst: 1.4633 2.5338 1.4381 Red. Mass: 1.9432 2.7745 1.2277 IR Active: YES YES YES IR Intens: 4.116 77.414 15.301 Raman Active: YES YES YES X Y Z X Y Z X Y Z O -0.040 0.000 0.000 0.000 0.000 -0.059 0.000 -0.001 0.000 C 0.225 0.000 0.000 0.000 0.000 0.363 0.000 -0.004 0.000 C -0.127 0.000 -0.001 0.000 0.046 -0.100 0.000 0.055 0.082 H 0.105 0.272 0.326 -0.121 -0.148 -0.026 -0.176 -0.169 -0.346 H 0.279 -0.002 -0.006 -0.002 -0.387 -0.444 0.002 -0.293 -0.199 H 0.108 -0.272 -0.320 0.122 -0.144 -0.025 0.176 -0.167 -0.347 C -0.127 0.000 0.001 0.000 -0.046 -0.100 0.000 0.056 -0.084 H 0.105 0.272 -0.326 0.121 0.148 -0.026 -0.178 -0.171 0.350 H 0.108 -0.272 0.320 -0.122 0.144 -0.025 0.178 -0.169 0.352 H 0.279 -0.002 0.006 0.002 0.387 -0.444 0.002 -0.296 0.201 Mode: 13 14 15 Frequency: 1411.83 1489.65 1494.25 Force Cnst: 1.6601 1.3643 1.3836 Red. Mass: 1.4136 1.0435 1.0517 IR Active: YES YES YES IR Intens: 54.281 0.417 0.001 Raman Active: YES YES YES X Y Z X Y Z X Y Z O 0.000 0.000 0.010 0.000 0.000 0.006 0.000 0.000 0.000 C 0.000 0.000 -0.081 0.000 0.000 -0.018 0.000 0.000 -0.002 C 0.000 0.054 0.112 -0.003 0.028 -0.025 0.045 0.002 -0.002 H -0.157 -0.137 -0.380 -0.261 -0.347 0.081 -0.059 -0.146 0.317 H 0.002 -0.289 -0.168 0.031 0.246 0.159 -0.519 0.012 0.012 H 0.156 -0.136 -0.382 0.272 -0.359 0.118 -0.030 0.100 -0.304 C 0.000 -0.053 0.110 0.003 -0.028 -0.025 -0.045 -0.002 -0.002 H 0.155 0.135 -0.375 0.261 0.347 0.081 0.059 0.146 0.317 H -0.154 0.134 -0.377 -0.272 0.359 0.118 0.030 -0.100 -0.304 H -0.002 0.285 -0.165 -0.031 -0.246 0.159 0.519 -0.012 0.012 Mode: 16 17 18 Frequency: 1498.62 1516.62 1822.10 Force Cnst: 1.4090 1.4154 19.0185 Red. Mass: 1.0648 1.0444 9.7225 IR Active: YES YES YES IR Intens: 22.854 19.223 151.718 Raman Active: YES YES YES X Y Z X Y Z X Y Z O 0.000 -0.032 0.000 0.002 0.000 0.000 0.000 -0.459 0.000 C 0.001 0.020 0.000 -0.030 0.000 0.000 0.000 0.709 0.000 C 0.001 -0.026 0.032 -0.035 -0.001 0.000 0.000 -0.042 -0.005 H 0.255 0.349 -0.123 0.037 0.107 -0.334 -0.093 -0.145 -0.078 H -0.004 -0.253 -0.161 0.503 0.001 -0.004 -0.001 0.207 0.163 H -0.262 0.347 -0.129 0.036 -0.100 0.331 0.095 -0.145 -0.081 C 0.001 -0.026 -0.032 -0.035 -0.001 0.000 0.000 -0.042 0.005 H 0.255 0.349 0.123 0.037 0.107 0.334 -0.093 -0.146 0.078 H -0.262 0.347 0.129 0.036 -0.100 -0.331 0.095 -0.145 0.081 H -0.004 -0.253 0.161 0.503 0.001 0.004 -0.001 0.207 -0.163 Mode: 19 20 21 Frequency: 3045.09 3051.74 3102.57 Force Cnst: 5.6692 5.6932 6.2351 Red. Mass: 1.0377 1.0375 1.0994 IR Active: YES YES YES IR Intens: 1.566 7.252 0.000 Raman Active: YES YES YES X Y Z X Y Z X Y Z O 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 C 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 C 0.000 -0.030 -0.021 0.000 0.030 0.021 0.065 0.000 0.000 H -0.378 0.265 0.017 0.376 -0.265 -0.016 -0.396 0.299 0.021 H 0.002 -0.175 0.208 -0.002 0.179 -0.217 0.014 0.001 -0.001 H 0.372 0.269 0.014 -0.369 -0.267 -0.013 -0.394 -0.306 -0.018 C 0.000 0.030 -0.021 0.000 0.030 -0.021 -0.065 0.000 0.000 H 0.378 -0.266 0.017 0.376 -0.265 0.016 0.396 -0.299 0.021 H -0.372 -0.269 0.014 -0.369 -0.267 0.013 0.394 0.306 -0.018 H -0.002 0.175 0.208 -0.002 0.179 0.217 -0.014 -0.001 -0.001 Mode: 22 23 24 Frequency: 3109.41 3164.31 3165.15 Force Cnst: 6.2640 6.5010 6.5068 Red. Mass: 1.0996 1.1020 1.1024 IR Active: YES YES YES IR Intens: 23.719 12.500 9.428 Raman Active: YES YES YES X Y Z X Y Z X Y Z O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 C -0.001 0.000 0.000 0.000 0.000 -0.001 0.000 -0.004 0.000 C -0.065 0.000 0.000 0.000 0.051 -0.041 0.000 -0.051 0.041 H 0.396 -0.299 -0.021 0.153 -0.101 -0.013 -0.157 0.105 0.014 H -0.012 -0.002 0.002 0.005 -0.409 0.513 -0.004 0.404 -0.507 H 0.394 0.306 0.018 -0.153 -0.104 -0.011 0.158 0.109 0.013 C -0.065 0.000 0.000 0.000 -0.051 -0.041 0.000 -0.051 -0.041 H 0.395 -0.299 0.021 -0.152 0.101 -0.012 -0.158 0.105 -0.014 H 0.394 0.306 -0.018 0.152 0.104 -0.011 0.159 0.109 -0.013 H -0.012 -0.002 -0.002 -0.005 0.407 0.510 -0.005 0.406 0.510 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 52.812 kcal/mol Atom 1 Element O Has Mass 15.99491 Atom 2 Element C Has Mass 12.00000 Atom 3 Element C Has Mass 12.00000 Atom 4 Element H Has Mass 1.00783 Atom 5 Element H Has Mass 1.00783 Atom 6 Element H Has Mass 1.00783 Atom 7 Element C Has Mass 12.00000 Atom 8 Element H Has Mass 1.00783 Atom 9 Element H Has Mass 1.00783 Atom 10 Element H Has Mass 1.00783 Molecular Mass: 58.041890 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 178.94974 213.50694 370.10898 X 0.00000 0.00003 1.00000 Y 0.00000 1.00000 -0.00003 Z 1.00000 0.00000 0.00000 Rotational Symmetry Number is 1 The Molecule is an Asymmetric Top Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.889 kcal/mol Vibrational Enthalpy: 54.383 kcal/mol gas constant (RT): 0.593 kcal/mol Translational Entropy: 38.097 cal/mol.K Rotational Entropy: 24.162 cal/mol.K Vibrational Entropy: 10.000 cal/mol.K Total Enthalpy: 56.753 kcal/mol Total Entropy: 72.259 cal/mol.K Total job time: 529.44s(wall), 242.93s(cpu) Wed Aug 17 14:50:02 2011