MacSPARTAN '08 build 131 (Feb 4 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 "dh124147.ch.liv.ac.uk" (iMac 3.06 Ghz[dual processor] Intel Pentium III) Spartan 'O6 Quantum Mechanics Module 131v4 Scratch files written to /tmp/qcscratch_craigwilson_29105// Macintosh (OS-X) Q-chem begins on Mon Jul 1 10:03:50 2013 Processing $rem in system registry ... MEM_TOTAL 928 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08.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 HF ... BASIS 3-21G* ... 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 C 0.000000 0.000000 2.174104 2 C 1.449440 0.000000 1.620523 3 C 1.620540 -1.255307 0.724680 4 C 0.276858 -2.031083 0.724703 5 C -0.724720 -1.255252 1.620523 6 C -0.724720 1.255252 1.620523 7 C 1.620540 1.255307 0.724703 8 C 1.897398 -0.775775 -0.724703 9 C -0.276858 -2.031083 -0.724680 10 C -1.897398 -0.775775 0.724680 11 C 0.724720 -1.255252 -1.620523 12 C -1.620540 -1.255307 -0.724703 13 C -1.897398 0.775775 0.724703 14 C 1.897398 0.775775 -0.724680 15 C 0.276858 2.031083 0.724680 16 C -1.449440 0.000000 -1.620523 17 C -1.620540 1.255307 -0.724680 18 C -0.276858 2.031083 -0.724703 19 C 0.724720 1.255252 -1.620523 20 C 0.000000 0.000000 -2.174104 ---------------------------------------------------- Molecular Point Group S6 NOp = 6 Largest Abelian Subgroup Ci NOp = 2 Nuclear Repulsion Energy = 1330.0772579581 hartrees There are 60 alpha and 60 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 3-21G(d) There are 60 shells and 180 basis functions Total Memory Limit 928 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Mon Jul 1 10:03:50 2013 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 1400 shell pairs There are 14900 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 5.57E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied ------------------------------------------------- - Entering gesman on Mon Jul 1 10:03:50 2013 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Mon Jul 1 10:03:50 2013 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -760.1154228585 6.87E-02 2 -754.0607124081 7.57E-03 VarThresh incresed to 3 to improve convergence. 3 -737.8249142608 1.24E-01 4 -739.1163858539 1.15E-01 VarThresh incresed to 4 to improve convergence. 5 -727.4686763767 2.04E-01 VarThresh incresed to 5 to improve convergence. 6 -727.4052639944 2.05E-01 7 -732.9440207032 1.55E-01 VarThresh incresed to 6 to improve convergence. 8 -732.9048743535 1.52E-01 9 -732.9713969127 1.52E-01 VarThresh incresed to 7 to improve convergence. 10 -735.8788129156 1.23E-01 11 -740.0904073149 7.19E-02 12 -745.1881200430 2.31E-02 VarThresh incresed to 8 to improve convergence. 13 -743.3488586916 3.52E-02 VarThresh incresed to 9 to improve convergence. 14 -743.8184288834 3.24E-02 15 -744.5812986626 2.92E-02 VarThresh incresed to 10 to improve convergence. 16 -743.9885674572 3.40E-02 VarThresh incresed to 11 to improve convergence. 17 -744.7481793706 2.74E-02 18 -742.9438468905 3.79E-02 19 -742.6812212217 3.85E-02 VarThresh incresed to 12 to improve convergence. 20 -741.5425242622 4.60E-02 21 -741.1161689085 4.87E-02 22 -741.3342215516 4.73E-02 VarThresh incresed to 13 to improve convergence. 23 -741.2024271265 4.83E-02 24 -741.1466233559 4.79E-02 25 -741.0225969516 4.63E-02 VarThresh incresed to 14 to improve convergence. 26 -741.2098666827 4.45E-02 27 -742.1301808878 3.71E-02 VarThresh incresed to 15 to improve convergence. 28 -743.0161825239 3.11E-02 29 -743.4032819465 2.94E-02 VarThresh incresed to 16 to improve convergence. 30 -743.5039085845 2.98E-02 31 -743.5059136108 5.37E-03 32 -743.4404777060 4.68E-03 33 -742.9940125463 5.95E-03 VarThresh incresed to 17 to improve convergence. 34 -742.7411332728 6.06E-03 35 -742.4505738207 1.12E-03 36 -742.3963423062 1.17E-03 37 -742.2534527464 7.00E-04 VarThresh incresed to 18 to improve convergence. 38 -742.2311406411 5.11E-04 39 -742.1866393641 4.80E-05 40 -742.2181994446 8.67E-05 41 -742.2224127244 1.79E-05 42 -742.2162190546 3.41E-05 43 -742.2191911466 1.43E-05 44 -742.2180486671 1.33E-06 45 -742.2182689188 1.82E-06 46 -742.2184789603 1.81E-06 47 -742.2183557650 3.04E-07 48 -742.2183952385 2.37E-07 49 -742.2183977218 1.04E-07 50 -742.2184012288 4.31E-08 Convergence criterion met --------------------------------------- SCF time: CPU 21.23 s wall 21.52 s ------------------------------------------------- - Entering anlman on Mon Jul 1 10:04:12 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.142297 2 C 0.205644 3 C -0.078979 4 C 0.003471 5 C 0.003640 6 C -0.095579 7 C 0.001809 8 C 0.083693 9 C 0.006619 10 C 0.011979 11 C -0.095579 12 C 0.001809 13 C 0.083693 14 C 0.011979 15 C 0.006619 16 C 0.205644 17 C -0.078979 18 C 0.003471 19 C 0.003640 20 C -0.142297 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -91.5855 XY 2.5075 YY -100.8711 XZ 5.9498 YZ -1.4921 ZZ -98.9316 Traceless Quadrupole Moments (Debye-Ang) QXX 16.6317 QYY -11.2250 QZZ -5.4067 QXY 7.5224 QXZ 17.8494 QYZ -4.4763 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -943.4014 XXXY 4.0469 XXYY -332.9204 XYYY 9.4284 YYYY -992.7856 XXXZ -0.1365 XXYZ 0.6893 XYYZ 15.4346 YYYZ -1.6539 XXZZ -331.2229 XYZZ 4.6409 YYZZ -357.3776 XZZZ 32.2961 YZZZ -8.0875 ZZZZ -991.9798 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 881.0001 XXXY -390.3066 XXXZ -2156.0722 XXYY -510.8416 XXYZ 206.8431 XXZZ -370.1585 XYYY 174.7515 XYYZ 906.7175 XYZZ 215.5551 XZZZ 1249.3547 YYYY 2494.1524 YYYZ 229.7503 YYZZ -1983.3108 YZZZ -436.5934 ZZZZ 2353.4693 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Mon Jul 1 10:04:12 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0121154 0.2340386 0.2580881 0.0226087 -0.0600160 -0.0686660 2 0.0018176 -0.0257859 -0.1741726 -0.3820810 -0.1944328 0.1717284 3 0.3686077 0.2667922 0.1154162 0.1537958 0.2123277 0.1802007 7 8 9 10 11 12 1 0.3149052 0.3560766 -0.0035286 -0.3177960 0.0686660 -0.3149052 2 0.2491209 -0.1507058 -0.2896212 -0.1252199 -0.1717284 -0.2491209 3 0.1177879 -0.1383640 -0.1450742 0.1157137 -0.1802007 -0.1177879 13 14 15 16 17 18 1 -0.3560766 0.3177960 0.0035286 -0.2340386 -0.2580881 -0.0226087 2 0.1507058 0.1252199 0.2896212 0.0257859 0.1741726 0.3820810 3 0.1383640 -0.1157137 0.1450742 -0.2667922 -0.1154162 -0.1537958 19 20 1 0.0600160 0.0121154 2 0.1944328 -0.0018176 3 -0.2123277 -0.3686077 Max gradient component = 3.821E-01 RMS gradient = 2.062E-01 Gradient time: CPU 17.40 s wall 17.78 s ------------------------------------------------- - Entering optman on Mon Jul 1 10:04:30 2013 - ------------------------------------------------- Rotation Matrix [used] 1 2 3 1 0.5000000060 0.8660254003 0.0000000000 2 -0.8660254003 0.5000000060 0.0000000000 3 0.0000000000 0.0000000000 1.0000000000 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 C 0.000000 0.000000 2.174104 2 C 1.449440 0.000000 1.620523 3 C 1.620540 -1.255307 0.724680 4 C 0.276858 -2.031083 0.724703 5 C -0.724720 -1.255252 1.620523 6 C -0.724720 1.255252 1.620523 7 C 1.620540 1.255307 0.724703 8 C 1.897398 -0.775775 -0.724703 9 C -0.276858 -2.031083 -0.724680 10 C -1.897398 -0.775775 0.724680 11 C 0.724720 -1.255252 -1.620523 12 C -1.620540 -1.255307 -0.724703 13 C -1.897398 0.775775 0.724703 14 C 1.897398 0.775775 -0.724680 15 C 0.276858 2.031083 0.724680 16 C -1.449440 0.000000 -1.620523 17 C -1.620540 1.255307 -0.724680 18 C -0.276858 2.031083 -0.724703 19 C 0.724720 1.255252 -1.620523 20 C 0.000000 0.000000 -2.174104 Point Group: s6 Number of degrees of freedom: 9 Energy is -742.218401229 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) ** Taking Steepest Descent Step ** Calculated Step too Large. Step scaled by 0.166216 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 1.801806 0.000300 NO Displacement 0.299490 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.342961 Writing REM_CC_EA 20 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.000000 0.000000 2.135747 2 C 1.422318 -0.000100 1.592346 3 C 1.589733 -1.231517 0.711444 4 C 0.271582 -1.991425 0.711329 5 C -0.711245 -1.231714 1.592346 6 C -0.711073 1.231813 1.592346 7 C 1.588834 1.230910 0.711329 8 C 1.860416 -0.760515 -0.711329 9 C -0.271659 -1.992508 -0.711444 10 C -1.861392 -0.760991 0.711444 11 C 0.711073 -1.231813 -1.592346 12 C -1.588834 -1.230910 -0.711329 13 C -1.860416 0.760515 0.711329 14 C 1.861392 0.760991 -0.711444 15 C 0.271659 1.992508 0.711444 16 C -1.422318 0.000100 -1.592346 17 C -1.589733 1.231517 -0.711444 18 C -0.271582 1.991425 -0.711329 19 C 0.711245 1.231714 -1.592346 20 C 0.000000 0.000000 -2.135747 ---------------------------------------------------- Molecular Point Group S6 NOp = 6 Largest Abelian Subgroup Ci NOp = 2 Nuclear Repulsion Energy = 1355.3532722537 hartrees There are 60 alpha and 60 beta electrons ------------------------------------------------- - Entering fldman on Mon Jul 1 10:04:30 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 ------------------------------------------------- - Entering gesman on Mon Jul 1 10:04:30 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1400 shell pairs There are 14900 function pairs There are 60 shells and 180 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.64E-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 Mon Jul 1 10:04:30 2013 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -749.2650327547 3.49E-02 2 -751.9939729986 5.31E-03 3 -752.1048598719 1.58E-03 4 -752.1164151101 4.16E-04 5 -752.1179925658 2.20E-04 6 -752.1187480795 1.08E-04 7 -752.1192004745 4.52E-05 8 -752.1192366319 1.57E-05 9 -752.1192450308 9.67E-06 10 -752.1192474570 5.21E-06 11 -752.1192493076 4.72E-06 12 -752.1192504279 4.68E-06 VarThresh incresed to 19 to improve convergence. 13 -752.1192509800 4.68E-06 14 -752.1192521969 4.62E-06 VarThresh incresed to 20 to improve convergence. 15 -752.1192532428 4.73E-06 16 -752.1192375789 4.34E-06 VarThresh incresed to 21 to improve convergence. 17 -752.1192321570 4.11E-06 18 -752.1192273267 3.85E-06 19 -752.1192241743 3.76E-06 VarThresh incresed to 22 to improve convergence. 20 -752.1192238995 3.56E-06 VarThresh incresed to 23 to improve convergence. 21 -752.1192251499 3.36E-06 VarThresh incresed to 24 to improve convergence. 22 -752.1192296415 2.80E-06 23 -752.1192347986 1.96E-06 24 -752.1192351670 1.42E-06 25 -752.1192356884 1.02E-06 26 -752.1192359458 9.00E-07 27 -752.1192360616 8.70E-07 VarThresh incresed to 25 to improve convergence. 28 -752.1192362648 8.92E-07 VarThresh incresed to 26 to improve convergence. 29 -752.1192361131 8.68E-07 30 -752.1192357364 5.87E-07 31 -752.1192355697 5.08E-07 32 -752.1192353899 1.66E-07 33 -752.1192354014 8.54E-08 Convergence criterion met --------------------------------------- SCF time: CPU 54.71 s wall 55.07 s ------------------------------------------------- - Entering anlman on Mon Jul 1 10:05:26 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.033121 2 C -0.063980 3 C 0.032765 4 C -0.005149 5 C -0.006486 6 C -0.006433 7 C 0.033755 8 C -0.005225 9 C -0.006112 10 C -0.006255 11 C -0.006434 12 C 0.033755 13 C -0.005224 14 C -0.006256 15 C -0.006112 16 C -0.063980 17 C 0.032765 18 C -0.005149 19 C -0.006487 20 C 0.033121 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -122.0693 XY -0.0165 YY -119.1921 XZ -3.1442 YZ 0.0025 ZZ -122.6827 Traceless Quadrupole Moments (Debye-Ang) QXX -2.2638 QYY 6.3678 QZZ -4.1040 QXY -0.0494 QXZ -9.4325 QYZ 0.0076 Octapole Moments (Debye-Ang^2) XXX -0.0001 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0001 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0001 YYY 0.0000 ZZZ 0.0001 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ -0.0001 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1244.4672 XXXY -0.0996 XXYY -396.7571 XYYY -0.0486 YYYY -1233.1090 XXXZ -10.0439 XXYZ 0.0318 XYYZ 6.1004 YYYZ -0.0387 XXZZ -433.2531 XYZZ -0.0332 YYZZ -416.2121 XZZZ -27.1143 YZZZ 0.0167 ZZZZ -1234.8574 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 190.0063 XXXY -2.2962 XXXZ 342.9887 XXYY 1534.2062 XXYZ 3.4452 XXZZ -1724.2125 XYYY 3.0570 XYYZ 1106.4106 XYZZ -0.7608 XZZZ -1449.3993 YYYY -1173.3168 YYYZ -3.7539 YYZZ -360.8894 YZZZ 0.3088 ZZZZ 2085.1019 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Mon Jul 1 10:05:26 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0131404 0.0001679 0.0656273 0.0159763 -0.0476803 -0.0475276 2 0.0000222 -0.0001858 -0.0611321 -0.0628303 -0.0137743 0.0138401 3 0.0914543 0.0013230 0.0205846 -0.0126796 0.0447762 0.0448051 7 8 9 10 11 12 1 0.0650906 0.0335004 -0.0160234 -0.0339104 0.0475276 -0.0650906 2 0.0609085 -0.0491062 -0.0633236 -0.0493503 -0.0138401 -0.0609085 3 0.0204399 -0.0290393 0.0126523 0.0290481 -0.0448051 -0.0204398 13 14 15 16 17 18 1 -0.0335003 0.0339105 0.0160235 -0.0001680 -0.0656273 -0.0159763 2 0.0491063 0.0493503 0.0633236 0.0001857 0.0611321 0.0628303 3 0.0290393 -0.0290481 -0.0126523 -0.0013229 -0.0205846 0.0126795 19 20 1 0.0476802 0.0131404 2 0.0137744 -0.0000223 3 -0.0447763 -0.0914544 Max gradient component = 9.145E-02 RMS gradient = 4.159E-02 Gradient time: CPU 18.74 s wall 18.84 s ------------------------------------------------- - Entering optman on Mon Jul 1 10:05:45 2013 - ------------------------------------------------- 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 C 0.000000 0.000000 2.135747 2 C 1.422318 -0.000100 1.592346 3 C 1.589733 -1.231517 0.711444 4 C 0.271582 -1.991425 0.711329 5 C -0.711245 -1.231714 1.592346 6 C -0.711073 1.231813 1.592346 7 C 1.588834 1.230910 0.711329 8 C 1.860416 -0.760515 -0.711329 9 C -0.271659 -1.992508 -0.711444 10 C -1.861392 -0.760991 0.711444 11 C 0.711073 -1.231813 -1.592346 12 C -1.588834 -1.230910 -0.711329 13 C -1.860416 0.760515 0.711329 14 C 1.861392 0.760991 -0.711444 15 C 0.271659 1.992508 0.711444 16 C -1.422318 0.000100 -1.592346 17 C -1.589733 1.231517 -0.711444 18 C -0.271582 1.991425 -0.711329 19 C 0.711245 1.231714 -1.592346 20 C 0.000000 0.000000 -2.135747 Point Group: s6 Number of degrees of freedom: 9 Energy is -752.119235401 Hessian Updated using BFGS Update internal optimization with constraints (0) 9 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.040242 0.040308 0.057666 0.059968 0.126287 0.162323 0.162334 0.212536 4.967294 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.03662975 Calculated Step too Large. Step scaled by 0.733996 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.314849 0.000300 NO Displacement 0.234929 0.001200 NO Energy change -9.900834 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.156095 Writing REM_CC_EA 20 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.000000 0.000000 2.104419 2 C 1.429193 0.001088 1.599205 3 C 1.572838 -1.217729 0.719362 4 C 0.269039 -1.983096 0.721340 5 C -0.713654 -1.238261 1.599205 6 C -0.715539 1.237173 1.599205 7 C 1.582892 1.224543 0.721340 8 C 1.851931 -0.758554 -0.721340 9 C -0.268165 -1.970982 -0.719362 10 C -1.841003 -0.753253 0.719362 11 C 0.715539 -1.237173 -1.599205 12 C -1.582892 -1.224543 -0.721340 13 C -1.851931 0.758554 0.721340 14 C 1.841003 0.753253 -0.719362 15 C 0.268165 1.970982 0.719362 16 C -1.429193 -0.001088 -1.599205 17 C -1.572838 1.217729 -0.719362 18 C -0.269039 1.983096 -0.721340 19 C 0.713654 1.238261 -1.599205 20 C 0.000000 0.000000 -2.104419 ---------------------------------------------------- Molecular Point Group S6 NOp = 6 Largest Abelian Subgroup Ci NOp = 2 Nuclear Repulsion Energy = 1359.8188745975 hartrees There are 60 alpha and 60 beta electrons ------------------------------------------------- - Entering fldman on Mon Jul 1 10:05:45 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000003 hartrees ------------------------------------------------- - Entering gesman on Mon Jul 1 10:05:45 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1400 shell pairs There are 14900 function pairs There are 60 shells and 180 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.47E-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 Mon Jul 1 10:05:45 2013 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -752.2066078360 1.92E-03 2 -752.1419474375 2.42E-04 3 -752.1423575240 1.15E-04 4 -752.1424329742 3.57E-05 5 -752.1424567912 2.15E-05 6 -752.1424628146 9.79E-06 7 -752.1424653499 4.97E-06 8 -752.1424658109 1.73E-06 9 -752.1424658874 1.17E-06 10 -752.1424659650 8.35E-07 11 -752.1424660616 7.74E-07 12 -752.1424660126 7.25E-07 VarThresh incresed to 27 to improve convergence. 13 -752.1424659995 6.84E-07 14 -752.1424661045 6.09E-07 15 -752.1424663710 4.46E-07 16 -752.1424669462 3.49E-07 17 -752.1424669332 2.87E-07 18 -752.1424669994 2.88E-07 19 -752.1424669455 2.83E-07 20 -752.1424667676 2.83E-07 VarThresh incresed to 28 to improve convergence. 21 -752.1424666598 2.84E-07 22 -752.1424667858 2.84E-07 23 -752.1424667039 2.85E-07 24 -752.1424668232 2.86E-07 25 -752.1424668576 2.90E-07 26 -752.1424668327 2.92E-07 27 -752.1424669961 2.93E-07 VarThresh incresed to 29 to improve convergence. 28 -752.1424669803 2.94E-07 29 -752.1424669442 2.95E-07 VarThresh incresed to 30 to improve convergence. 30 -752.1424670494 3.04E-07 31 -752.1424670160 2.60E-07 VarThresh incresed to 31 to improve convergence. 32 -752.1424668637 2.70E-07 VarThresh incresed to 32 to improve convergence. 33 -752.1424670104 2.72E-07 34 -752.1424669856 2.73E-07 VarThresh incresed to 33 to improve convergence. 35 -752.1424666478 2.76E-07 VarThresh incresed to 34 to improve convergence. 36 -752.1424667617 2.78E-07 37 -752.1424664130 2.84E-07 VarThresh incresed to 35 to improve convergence. 38 -752.1424663015 2.92E-07 VarThresh incresed to 36 to improve convergence. 39 -752.1424665493 3.41E-07 40 -752.1424662256 2.67E-07 41 -752.1424660763 2.89E-07 VarThresh incresed to 37 to improve convergence. 42 -752.1424659386 2.77E-07 43 -752.1424659271 2.83E-07 44 -752.1424658308 2.81E-07 VarThresh incresed to 38 to improve convergence. 45 -752.1424658907 2.82E-07 46 -752.1424669457 2.70E-07 VarThresh incresed to 39 to improve convergence. 47 -752.1424668740 2.52E-07 48 -752.1424667906 2.46E-07 VarThresh incresed to 40 to improve convergence. 49 -752.1424668554 2.36E-07 VarThresh incresed to 41 to improve convergence. 50 -752.1424668671 2.26E-07 Done DIIS. Switching to GDM (a) 51 -752.1424667903 1.61E-05 Normal BFGS step 52 -752.1424671052 1.63E-05 Normal BFGS step 53 -752.1424671754 2.53E-05 Normal BFGS step 54 -752.1424673167 2.72E-05 Normal BFGS step 55 -752.1424675153 3.57E-05 Normal BFGS step 56 -752.1424675183 3.31E-05 Normal BFGS step 57 -752.1424676042 3.87E-05 Normal BFGS step 58 -752.1424676391 4.00E-05 Normal BFGS step 59 -752.1424676588 5.16E-05 Normal BFGS step 60 -752.1424682528 2.40E-04 Dog-leg BFGS step 61 -752.1385941379 1.40E-02 Line search: overstep 62 -752.1424675011 3.43E-04 Line search: overstep 63 -752.1424677768 1.09E-04 Line search: overstep 64 -752.1424674639 8.94E-05 Line search: overstep 65 -752.1424673422 8.73E-05 Line search: overstep 66 -752.1424672607 8.71E-05Done GDM, Switching to DIIS(b) VarThresh incresed to 42 to improve convergence. 67 -752.1424675649 1.03E-05 68 -752.1424668049 2.05E-07 69 -752.1424667322 1.73E-07 70 -752.1424667082 1.41E-07 71 -752.1424667419 1.15E-07 72 -752.1424667840 1.08E-07 73 -752.1424667683 1.00E-07 74 -752.1424668878 1.03E-07 75 -752.1424669173 9.31E-08 Convergence criterion met --------------------------------------- SCF time: CPU 99.30 s wall 102.19 s ------------------------------------------------- - Entering anlman on Mon Jul 1 10:07:27 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.058200 2 C -0.078675 3 C 0.042775 4 C -0.005707 5 C -0.024423 6 C -0.024185 7 C 0.031492 8 C -0.008260 9 C 0.004741 10 C 0.004041 11 C -0.024185 12 C 0.031490 13 C -0.008260 14 C 0.004042 15 C 0.004743 16 C -0.078676 17 C 0.042775 18 C -0.005705 19 C -0.024422 20 C 0.058199 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0001 Quadrupole Moments (Debye-Ang) XX -122.2905 XY 0.1581 YY -118.9716 XZ -3.2033 YZ 0.0172 ZZ -122.6848 Traceless Quadrupole Moments (Debye-Ang) QXX -2.9246 QYY 7.0321 QZZ -4.1075 QXY 0.4743 QXZ -9.6098 QYZ 0.0515 Octapole Moments (Debye-Ang^2) XXX 0.0001 XXY 0.0001 XYY 0.0001 YYY 0.0002 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0001 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX -0.0002 YYY -0.0002 ZZZ 0.0000 XXY 0.0002 XXZ 0.0001 XYY 0.0002 XYZ 0.0000 XZZ 0.0001 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1234.7443 XXXY 1.1701 XXYY -393.2122 XYYY 0.3321 YYYY -1219.5919 XXXZ -10.4743 XXYZ -0.2924 XYYZ 6.0096 YYYZ 0.4470 XXZZ -431.3907 XYZZ 0.2478 YYZZ -413.3961 XZZZ -27.8306 YZZZ 0.1833 ZZZZ -1236.1158 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 195.0448 XXXY 44.1100 XXXZ 353.4933 XXYY 1496.5828 XXYZ -33.0188 XXZZ -1691.6275 XYYY -43.8819 XYYZ 1115.4345 XYZZ -0.2281 XZZZ -1468.9278 YYYY -1197.1826 YYYZ 39.9778 YYZZ -299.4001 YZZZ -6.9590 ZZZZ 1991.0277 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Mon Jul 1 10:07:27 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0131421 0.0062083 0.0551269 0.0161232 -0.0498988 -0.0514214 2 -0.0001007 0.0024611 -0.0556312 -0.0582824 -0.0188652 0.0188989 3 0.0698793 0.0029965 0.0288312 -0.0013999 0.0455981 0.0459323 7 8 9 10 11 12 1 0.0614046 0.0286861 -0.0149459 -0.0242453 0.0514214 -0.0614048 2 0.0577586 -0.0486443 -0.0520741 -0.0459778 -0.0188990 -0.0577587 3 0.0313562 -0.0391952 0.0019683 0.0390685 -0.0459322 -0.0313562 13 14 15 16 17 18 1 -0.0286861 0.0242450 0.0149461 -0.0062083 -0.0551269 -0.0161231 2 0.0486443 0.0459779 0.0520740 -0.0024609 0.0556313 0.0582822 3 0.0391952 -0.0390686 -0.0019684 -0.0029966 -0.0288312 0.0014001 19 20 1 0.0498989 0.0131421 2 0.0188651 0.0001009 3 -0.0455981 -0.0698793 Max gradient component = 6.988E-02 RMS gradient = 3.905E-02 Gradient time: CPU 18.80 s wall 19.19 s ------------------------------------------------- - Entering optman on Mon Jul 1 10:07:47 2013 - ------------------------------------------------- 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 C 0.000000 0.000000 2.104419 2 C 1.429193 0.001088 1.599205 3 C 1.572838 -1.217729 0.719362 4 C 0.269039 -1.983096 0.721340 5 C -0.713654 -1.238261 1.599205 6 C -0.715539 1.237173 1.599205 7 C 1.582892 1.224543 0.721340 8 C 1.851931 -0.758554 -0.721340 9 C -0.268165 -1.970982 -0.719362 10 C -1.841003 -0.753253 0.719362 11 C 0.715539 -1.237173 -1.599205 12 C -1.582892 -1.224543 -0.721340 13 C -1.851931 0.758554 0.721340 14 C 1.841003 0.753253 -0.719362 15 C 0.268165 1.970982 0.719362 16 C -1.429193 -0.001088 -1.599205 17 C -1.572838 1.217729 -0.719362 18 C -0.269039 1.983096 -0.721340 19 C 0.713654 1.238261 -1.599205 20 C 0.000000 0.000000 -2.104419 Point Group: s6 Number of degrees of freedom: 9 Energy is -752.142466917 Hessian Updated using BFGS Update internal optimization with constraints (0) 9 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.036941 0.040523 0.057776 0.061284 0.125247 0.161527 0.185054 0.240042 1.856619 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.06907036 Calculated Step too Large. Step scaled by 0.690117 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.298772 0.000300 NO Displacement 0.213290 0.001200 NO Energy change -0.023232 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.210515 Writing REM_CC_EA 20 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.000000 0.000000 2.068324 2 C 1.425408 -0.000225 1.596338 3 C 1.545527 -1.198352 0.720999 4 C 0.268426 -1.961275 0.724366 5 C -0.712898 -1.234327 1.596338 6 C -0.712509 1.234551 1.596338 7 C 1.564301 1.213101 0.724366 8 C 1.832726 -0.748174 -0.724366 9 C -0.265040 -1.937642 -0.720999 10 C -1.810567 -0.739290 0.720999 11 C 0.712509 -1.234551 -1.596338 12 C -1.564301 -1.213101 -0.724366 13 C -1.832726 0.748174 0.724366 14 C 1.810567 0.739290 -0.720999 15 C 0.265040 1.937642 0.720999 16 C -1.425408 0.000225 -1.596338 17 C -1.545527 1.198352 -0.720999 18 C -0.268426 1.961275 -0.724366 19 C 0.712898 1.234327 -1.596338 20 C 0.000000 0.000000 -2.068324 ---------------------------------------------------- Molecular Point Group S6 NOp = 6 Largest Abelian Subgroup Ci NOp = 2 Nuclear Repulsion Energy = 1372.7917607033 hartrees There are 60 alpha and 60 beta electrons ------------------------------------------------- - Entering fldman on Mon Jul 1 10:07:47 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000005 hartrees ------------------------------------------------- - Entering gesman on Mon Jul 1 10:07:47 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1412 shell pairs There are 14912 function pairs There are 60 shells and 180 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.05E-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 Mon Jul 1 10:07:47 2013 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -752.3590783346 2.36E-03 2 -752.1824197248 5.59E-04 3 -752.1838274413 1.51E-04 4 -752.1839484608 3.44E-05 5 -752.1839670491 2.35E-05 6 -752.1839732787 9.17E-06 7 -752.1839753649 5.01E-06 8 -752.1839758436 1.47E-06 9 -752.1839758680 8.15E-07 10 -752.1839758704 3.93E-07 11 -752.1839758334 3.10E-07 12 -752.1839759268 1.97E-07 VarThresh incresed to 43 to improve convergence. 13 -752.1839760689 1.62E-07 14 -752.1839762032 1.60E-07 15 -752.1839763187 1.41E-07 16 -752.1839758867 1.48E-07 17 -752.1839757894 1.45E-07 18 -752.1839755275 1.45E-07 19 -752.1839753758 1.45E-07 20 -752.1839755978 1.46E-07 21 -752.1839754878 1.44E-07 22 -752.1839754777 1.42E-07 23 -752.1839753834 1.43E-07 24 -752.1839753369 1.46E-07 VarThresh incresed to 44 to improve convergence. 25 -752.1839753802 1.54E-07 VarThresh incresed to 45 to improve convergence. 26 -752.1839751062 1.54E-07 27 -752.1839749702 1.54E-07 VarThresh incresed to 46 to improve convergence. 28 -752.1839747583 1.55E-07 29 -752.1839746380 1.53E-07 30 -752.1839745049 1.54E-07 31 -752.1839758913 1.88E-07 32 -752.1839758574 1.74E-07 33 -752.1839759479 1.62E-07 34 -752.1839759018 1.61E-07 35 -752.1839759043 1.44E-07 36 -752.1839758791 1.44E-07 37 -752.1839762085 1.44E-07 38 -752.1839764036 1.42E-07 39 -752.1839765673 1.41E-07 40 -752.1839767153 1.41E-07 VarThresh incresed to 47 to improve convergence. 41 -752.1839766022 1.42E-07 42 -752.1839765431 1.42E-07 43 -752.1839764802 1.41E-07 44 -752.1839765786 1.35E-07 45 -752.1839766754 1.36E-07 46 -752.1839758907 1.37E-07 VarThresh incresed to 48 to improve convergence. 47 -752.1839757072 1.37E-07 VarThresh incresed to 49 to improve convergence. 48 -752.1839757379 1.37E-07 49 -752.1839755100 1.40E-07 VarThresh incresed to 50 to improve convergence. 50 -752.1839752209 1.42E-07 Done DIIS. Switching to GDM (a) 51 -752.1839753211 1.99E-05 Normal BFGS step 52 -752.1839752313 1.13E-06 Line search: overstep 53 -752.1839753907 7.70E-07 Line search: understep 54 -752.1839751417 1.01E-06 Line search: overstep 55 -752.1839754710 7.13E-07 Line search: understep 56 -752.1839751254 7.85E-07 Line search: overstep 57 -752.1839755203 7.09E-07 Line search: understep 58 -752.1839750927 7.06E-07 Line search: overstep 59 -752.1839755365 7.09E-07 Line search: understep 60 -752.1839750940 7.06E-07 Line search: overstep 61 -752.1839758918 1.95E-06 Line search: understep 62 -752.1839754520 1.89E-06 Line search: understep 63 -752.1839754569 2.18E-06 Line search: understep 64 -752.1839758586 2.38E-06 Line search: understep 65 -752.1839758295 2.38E-06 Line search: understep 66 -752.1839758296 2.38E-06 Line search: understep 67 -752.1839758296 2.38E-06 Line search: understep 68 -752.1839758296 2.38E-06 Line search: understep 69 -752.1839758296 2.38E-06 Line search: understep 70 -752.1839758296 2.38E-06 Line search: understep 71 -752.1839758296 2.38E-06 Line search: understep 72 -752.1839758296 2.38E-06 Line search: understep 73 -752.1839758296 2.38E-06 Line search: understep 74 -752.1839758296 2.38E-06 Line search: understep 75 -752.1839758296 2.38E-06 Line search: understep 76 -752.1839758922 2.43E-06 Line search: understep 77 -752.1839758922 2.43E-06 Line search: understep 78 -752.1839758921 2.43E-06 Line search: understep 79 -752.1839758922 2.43E-06 Line search: understep 80 -752.1839758922 2.43E-06 Line search: understep 81 -752.1839758922 2.43E-06 Line search: understep 82 -752.1839758922 2.43E-06 Line search: understep 83 -752.1839758922 2.43E-06 Line search: understep 84 -752.1839758922 2.43E-06 Line search: understep 85 -752.1839758921 2.43E-06 Line search: understep 86 -752.1839758922 2.43E-06 Line search: understep 87 -752.1839758922 2.43E-06 Line search: understep 88 -752.1839758921 2.43E-06 Line search: understep 89 -752.1839758921 2.43E-06 Line search: understep 90 -752.1839758920 2.43E-06 Line search: understep 91 -752.1839758921 2.43E-06 Line search: understep 92 -752.1839757903 2.47E-06 Line search: understep 93 -752.1839756743 2.13E-06 Line search: understep 94 -752.1839761258 2.21E-06 Line search: understep 95 -752.1839760850 1.86E-05 Dog-leg BFGS step 96 -752.1839761049 2.93E-05 Normal BFGS step 97 -752.1839761781 4.35E-05 Dog-leg BFGS step 98 -752.1839762980 4.35E-05 Dog-leg BFGS step 99 -752.1839763552 5.30E-05 Dog-leg BFGS step 100 -752.1839764390 7.23E-05 Convergence failure