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_1981// Macintosh (OS-X) Q-chem begins on Fri Jul 19 10:16:09 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 N 0.992965 0.450096 -0.024703 2 C 1.648995 1.602028 -0.158239 3 N 2.944466 1.819514 -0.203626 4 C 3.629256 0.661511 -0.092349 5 C 3.100215 -0.587917 0.049467 6 C 1.699804 -0.690410 0.084403 7 N 1.045203 -1.852563 0.219156 8 N 4.109748 -1.536068 0.132133 9 C 5.200863 -0.840902 0.039484 10 N 4.991123 0.512175 -0.100185 11 H 1.557230 -2.707564 0.300753 12 H 0.045886 -1.864853 0.236958 13 H 6.112441 -1.250562 0.067985 14 N -3.888802 1.567026 0.101069 15 C -2.514815 1.606854 0.109846 16 O -1.882898 2.645125 0.192085 17 N -1.886320 0.380893 0.018851 18 C -2.501663 -0.850919 -0.078128 19 O -1.792623 -1.885356 -0.061832 20 C -3.944142 -0.789867 -0.079543 21 C -4.693413 -2.085462 -0.182009 22 C -4.581137 0.388706 0.007971 23 H -0.885805 0.385340 0.024158 24 H -5.581300 0.407407 0.004400 25 H -4.043785 -2.843059 -0.237536 26 H -5.264816 -2.076774 -1.002765 27 H -5.272100 -2.200849 0.625618 28 H 5.670472 1.256730 -0.191104 29 H -4.375141 2.452064 0.166848 30 H 1.018631 2.494724 -0.241615 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1370.3078736535 hartrees There are 68 alpha and 68 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 79 shells and 193 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 Fri Jul 19 10:16:09 2013 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 1608 shell pairs There are 10881 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.07E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000224 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:16:09 2013 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Fri Jul 19 10:16:09 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 -919.7638865206 8.34E-02 2 -910.5175922213 8.48E-03 3 -910.7316060590 6.55E-03 4 -910.8798140762 9.22E-04 5 -910.8854498530 3.65E-04 6 -910.8862644881 1.14E-04 7 -910.8864348321 5.18E-05 8 -910.8864739625 2.17E-05 9 -910.8864786406 7.42E-06 10 -910.8864791295 2.28E-06 11 -910.8864791446 9.47E-07 12 -910.8864791608 3.10E-07 13 -910.8864791674 1.24E-07 14 -910.8864792165 4.73E-08 Convergence criterion met --------------------------------------- SCF time: CPU 12.31 s wall 12.42 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:16:22 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.867763 2 C 0.370327 3 N -0.738928 4 C 0.792795 5 C 0.068267 6 C 0.899698 7 N -1.004867 8 N -0.668706 9 C 0.389143 10 N -0.980450 11 H 0.368688 12 H 0.416679 13 H 0.278702 14 N -1.022041 15 C 1.222316 16 O -0.639683 17 N -1.100099 18 C 0.967972 19 O -0.673009 20 C -0.327048 21 C -0.617828 22 C 0.268660 23 H 0.478561 24 H 0.297171 25 H 0.275244 26 H 0.235664 27 H 0.236314 28 H 0.395516 29 H 0.396174 30 H 0.282536 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.9188 Y -0.0043 Z -0.0855 Tot 2.9200 Quadrupole Moments (Debye-Ang) XX -47.2286 XY -3.0947 YY -121.1168 XZ -0.6883 YZ -0.8959 ZZ -112.3242 Traceless Quadrupole Moments (Debye-Ang) QXX 138.9839 QYY -82.6808 QZZ -56.3031 QXY -9.2841 QXZ -2.0649 QYZ -2.6878 Octapole Moments (Debye-Ang^2) XXX -5.8253 XXY 61.3806 XYY -27.2692 YYY -23.6807 XXZ -3.9804 XYZ -0.2264 YYZ 0.6853 XZZ -8.1857 YZZ 1.6696 ZZZ 0.7677 Traceless Octapole Moments (Debye-Ang^2) XXX 284.1420 YYY -709.5355 ZZZ 34.2623 XXY 802.6007 XXZ -52.1240 XYY -285.1980 XYZ -3.3958 XZZ 1.0559 YYZ 17.8617 YZZ -93.0652 Hexadecapole Moments (Debye-Ang^3) XXXX -4766.4875 XXXY -50.5574 XXYY -1396.3876 XYYY -45.0558 YYYY -1473.1139 XXXZ -45.8647 XXYZ 11.7606 XYYZ 1.8431 YYYZ -9.6008 XXZZ -1297.2428 XYZZ -0.5536 YYZZ -258.2765 XZZZ -2.2878 YZZZ 2.8679 ZZZZ -115.2519 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 60601.4135 XXXY -981.0188 XXXZ -2731.8678 XXYY -24578.2576 XXYZ 1172.4619 XXZZ -36023.1559 XYYY -403.3529 XYYZ 888.1609 XYZZ 1384.3717 XZZZ 1843.7069 YYYY 16495.0514 YYYZ -1195.2732 YYZZ 8083.2062 YZZZ 22.8113 ZZZZ 27939.9498 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:16:22 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0097143 0.0259001 -0.0023804 -0.0127205 0.0179439 0.0101867 2 0.0136410 -0.0465033 0.0240830 -0.0317472 0.0042261 0.0143499 3 -0.0016023 0.0045393 -0.0023562 0.0035633 -0.0006254 -0.0012739 7 8 9 10 11 12 1 -0.0197455 -0.0046878 0.0355864 0.0049700 0.0008928 0.0076959 2 -0.0106601 -0.0089703 -0.0026572 -0.0038048 -0.0032259 0.0030846 3 -0.0022299 0.0009600 -0.0003863 0.0003477 0.0006940 0.0042424 13 14 15 16 17 18 1 -0.0580908 0.0098461 -0.0221504 0.0065221 0.0372079 -0.0354829 2 0.0217455 -0.0105483 -0.0049208 0.0014681 0.0038358 0.0047676 3 -0.0012787 -0.0006486 0.0007110 0.0005709 0.0036106 -0.0179032 19 20 21 22 23 24 1 0.0318474 0.0106756 -0.0307294 -0.0835248 -0.0208368 0.0654528 2 -0.0263221 -0.0020448 -0.0593973 0.0234723 -0.0064238 -0.0092229 3 0.0058682 0.0047773 -0.0049166 0.0021558 0.0000776 -0.0009854 25 26 27 28 29 30 1 -0.0490573 0.0444120 0.0447540 0.0109012 -0.0086878 -0.0069861 2 0.0560273 0.0029304 0.0126855 0.0124162 0.0104104 0.0173049 3 0.0036766 0.0627776 -0.0610962 -0.0015260 0.0006823 -0.0024258 Max gradient component = 8.352E-02 RMS gradient = 2.408E-02 Gradient time: CPU 7.74 s wall 7.89 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:16:30 2013 - ------------------------------------------------- Rotation Matrix [used] 1 2 3 1 -0.9141029031 0.1176049611 -0.3880527743 2 0.1142690594 0.9929423062 0.0317515121 3 0.3890481520 -0.0153182761 -0.9210900531 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 N 0.992965 0.450096 -0.024703 2 C 1.648995 1.602028 -0.158239 3 N 2.944466 1.819514 -0.203626 4 C 3.629256 0.661511 -0.092349 5 C 3.100215 -0.587917 0.049467 6 C 1.699804 -0.690410 0.084403 7 N 1.045203 -1.852563 0.219156 8 N 4.109748 -1.536068 0.132133 9 C 5.200863 -0.840902 0.039484 10 N 4.991123 0.512175 -0.100185 11 H 1.557230 -2.707564 0.300753 12 H 0.045886 -1.864853 0.236958 13 H 6.112441 -1.250562 0.067985 14 N -3.888802 1.567026 0.101069 15 C -2.514815 1.606854 0.109846 16 O -1.882898 2.645125 0.192085 17 N -1.886320 0.380893 0.018851 18 C -2.501663 -0.850919 -0.078128 19 O -1.792623 -1.885356 -0.061832 20 C -3.944142 -0.789867 -0.079543 21 C -4.693413 -2.085462 -0.182009 22 C -4.581137 0.388706 0.007971 23 H -0.885805 0.385340 0.024158 24 H -5.581300 0.407407 0.004400 25 H -4.043785 -2.843059 -0.237536 26 H -5.264816 -2.076774 -1.002765 27 H -5.272100 -2.200849 0.625618 28 H 5.670472 1.256730 -0.191104 29 H -4.375141 2.452064 0.166848 30 H 1.018631 2.494724 -0.241615 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.886479216 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) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000131 0.000722 0.000942 0.001284 0.001338 0.002800 0.002881 0.004141 0.004366 0.005671 0.007044 0.008852 0.010454 0.010762 0.012217 0.013339 0.015524 0.017740 0.020039 0.020399 0.024155 0.024394 0.025232 0.026475 0.028493 0.028793 0.030741 0.038096 0.041937 0.044664 0.050128 0.056976 0.070402 0.072119 0.073496 0.080725 0.089925 0.098292 0.118709 0.132227 0.147937 0.158257 0.160079 0.174110 0.180315 0.191266 0.199506 0.211991 0.213180 0.221799 0.230680 0.237769 0.245124 0.262911 0.283930 0.313469 0.317001 0.319776 0.339414 0.353547 0.361885 0.366223 0.370691 0.388874 0.396133 0.415711 0.418241 0.435455 0.437374 0.455559 0.457892 0.469882 0.472877 0.481321 0.514929 0.515241 0.516264 0.530367 0.551670 0.558251 0.563678 0.578590 0.678989 0.857514 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 2 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 3 too small. Replaced by 0.001000 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.06345228 Calculated Step too Large. Step scaled by 0.753519 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.085874 0.000300 NO Displacement 0.105450 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.407263 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.989599 0.451983 -0.020272 2 C 1.620170 1.625258 -0.151811 3 N 2.921004 1.814986 -0.194974 4 C 3.618864 0.670572 -0.089687 5 C 3.087235 -0.585503 0.048801 6 C 1.690898 -0.692359 0.084259 7 N 1.043963 -1.848879 0.210705 8 N 4.111899 -1.537528 0.127237 9 C 5.214178 -0.862346 0.038296 10 N 4.977179 0.495989 -0.096636 11 H 1.557235 -2.701326 0.281879 12 H 0.036874 -1.863581 0.221067 13 H 6.169355 -1.269657 0.062949 14 N -3.867283 1.579067 0.096100 15 C -2.491885 1.630660 0.104668 16 O -1.875183 2.674941 0.176316 17 N -1.886214 0.403878 0.024094 18 C -2.502316 -0.818773 -0.059879 19 O -1.820666 -1.850080 -0.059052 20 C -3.952816 -0.789165 -0.074007 21 C -4.689340 -2.106573 -0.177866 22 C -4.560485 0.393956 0.007605 23 H -0.872115 0.407152 0.027254 24 H -5.601976 0.464981 0.004955 25 H -3.967302 -2.869393 -0.225196 26 H -5.284034 -2.151206 -1.045529 27 H -5.302135 -2.276508 0.661294 28 H 5.650639 1.228088 -0.184363 29 H -4.344372 2.457485 0.154884 30 H 0.987566 2.490950 -0.225543 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1369.7635058610 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:16:30 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000226 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:16:30 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1608 shell pairs There are 10902 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.08E-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 Fri Jul 19 10:16:30 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 -910.8875193373 2.21E-03 2 -910.9159389816 3.21E-04 3 -910.9165085905 1.54E-04 4 -910.9166117381 4.45E-05 5 -910.9166251098 1.60E-05 6 -910.9166269356 5.08E-06 7 -910.9166272468 2.20E-06 8 -910.9166272873 8.18E-07 9 -910.9166272705 3.46E-07 10 -910.9166272866 1.14E-07 11 -910.9166273442 3.80E-08 Convergence criterion met --------------------------------------- SCF time: CPU 9.54 s wall 9.63 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:16:40 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.880120 2 C 0.379173 3 N -0.755188 4 C 0.815361 5 C 0.055008 6 C 0.912930 7 N -1.010318 8 N -0.667926 9 C 0.391608 10 N -0.979119 11 H 0.370114 12 H 0.415023 13 H 0.280596 14 N -1.019317 15 C 1.227462 16 O -0.640882 17 N -1.119233 18 C 0.989774 19 O -0.672919 20 C -0.316867 21 C -0.605399 22 C 0.263545 23 H 0.479048 24 H 0.291639 25 H 0.271439 26 H 0.225389 27 H 0.225710 28 H 0.388613 29 H 0.394551 30 H 0.290305 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.5473 Y -0.1426 Z -0.0827 Tot 2.5526 Quadrupole Moments (Debye-Ang) XX -49.3922 XY -3.3115 YY -120.8897 XZ -0.6908 YZ -0.8049 ZZ -112.5118 Traceless Quadrupole Moments (Debye-Ang) QXX 134.6171 QYY -79.8754 QZZ -54.7417 QXY -9.9346 QXZ -2.0724 QYZ -2.4147 Octapole Moments (Debye-Ang^2) XXX 11.1310 XXY 55.1588 XYY -26.2614 YYY -26.7245 XXZ -3.8927 XYZ -0.0318 YYZ 0.4572 XZZ -7.4285 YZZ 1.5008 ZZZ 0.4816 Traceless Octapole Moments (Debye-Ang^2) XXX 369.9955 YYY -670.2845 ZZZ 33.8093 XXY 737.5772 XXZ -49.5288 XYY -326.2443 XYZ -0.4772 XZZ -43.7513 YYZ 15.7195 YZZ -67.2927 Hexadecapole Moments (Debye-Ang^3) XXXX -4799.9662 XXXY -72.4113 XXYY -1401.2231 XYYY -38.1298 YYYY -1490.5236 XXXZ -42.0754 XXYZ 11.1921 XYYZ 1.5520 YYYZ -8.6494 XXZZ -1299.3150 XYZZ 1.1914 YYZZ -260.6978 XZZZ -2.7968 YZZZ 2.8185 ZZZZ -115.3081 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 60094.5115 XXXY -2682.4507 XXXZ -2468.5073 XXYY -24319.0023 XXYZ 1107.0294 XXZZ -35775.5091 XYYY 917.1123 XYYZ 812.7632 XYZZ 1765.3384 XZZZ 1655.7441 YYYY 16260.5971 YYYZ -1112.6088 YYZZ 8058.4052 YZZZ 5.5793 ZZZZ 27717.1039 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:16:40 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000377 0.0072036 -0.0060779 -0.0069035 0.0006496 0.0040710 2 0.0074574 -0.0096204 0.0077380 -0.0098242 0.0063069 0.0024740 3 -0.0011139 0.0004760 -0.0005516 0.0011706 -0.0006414 0.0004958 7 8 9 10 11 12 1 -0.0047593 0.0017807 0.0246203 -0.0012276 0.0000234 0.0007205 2 -0.0050211 -0.0029476 -0.0037008 -0.0062048 -0.0010347 0.0032216 3 -0.0024362 0.0001664 -0.0000285 0.0006549 0.0002537 0.0037503 13 14 15 16 17 18 1 -0.0200850 0.0022178 -0.0059579 0.0001429 0.0144849 -0.0146721 2 0.0065667 -0.0009580 -0.0016235 -0.0007787 -0.0003135 0.0047873 3 -0.0002934 -0.0001387 0.0009406 0.0003559 0.0017047 -0.0102578 19 20 21 22 23 24 1 0.0106623 0.0087944 -0.0135320 -0.0247638 -0.0107953 0.0215794 2 -0.0078083 -0.0000162 -0.0198860 0.0062690 -0.0031131 -0.0039160 3 0.0029931 0.0030787 -0.0019165 0.0011061 0.0003088 -0.0004854 25 26 27 28 29 30 1 -0.0148397 0.0133137 0.0137526 0.0022063 -0.0015903 -0.0010565 2 0.0180163 0.0002611 0.0032593 0.0023915 0.0031790 0.0048387 3 0.0010017 0.0204376 -0.0198819 -0.0003131 0.0001438 -0.0009801 Max gradient component = 2.476E-02 RMS gradient = 8.305E-03 Gradient time: CPU 7.77 s wall 7.79 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:16:48 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 N 0.989599 0.451983 -0.020272 2 C 1.620170 1.625258 -0.151811 3 N 2.921004 1.814986 -0.194974 4 C 3.618864 0.670572 -0.089687 5 C 3.087235 -0.585503 0.048801 6 C 1.690898 -0.692359 0.084259 7 N 1.043963 -1.848879 0.210705 8 N 4.111899 -1.537528 0.127237 9 C 5.214178 -0.862346 0.038296 10 N 4.977179 0.495989 -0.096636 11 H 1.557235 -2.701326 0.281879 12 H 0.036874 -1.863581 0.221067 13 H 6.169355 -1.269657 0.062949 14 N -3.867283 1.579067 0.096100 15 C -2.491885 1.630660 0.104668 16 O -1.875183 2.674941 0.176316 17 N -1.886214 0.403878 0.024094 18 C -2.502316 -0.818773 -0.059879 19 O -1.820666 -1.850080 -0.059052 20 C -3.952816 -0.789165 -0.074007 21 C -4.689340 -2.106573 -0.177866 22 C -4.560485 0.393956 0.007605 23 H -0.872115 0.407152 0.027254 24 H -5.601976 0.464981 0.004955 25 H -3.967302 -2.869393 -0.225196 26 H -5.284034 -2.151206 -1.045529 27 H -5.302135 -2.276508 0.661294 28 H 5.650639 1.228088 -0.184363 29 H -4.344372 2.457485 0.154884 30 H 0.987566 2.490950 -0.225543 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.916627344 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000131 0.000722 0.000942 0.001284 0.001338 0.002801 0.002881 0.004148 0.004459 0.005673 0.007017 0.008851 0.010455 0.010762 0.012258 0.013339 0.015523 0.017740 0.020038 0.020400 0.024154 0.024440 0.025235 0.026483 0.028503 0.028795 0.030761 0.038114 0.041945 0.044661 0.050178 0.057606 0.070562 0.072145 0.074010 0.080715 0.089933 0.098290 0.118722 0.132385 0.147893 0.158835 0.161038 0.174762 0.183217 0.191130 0.200049 0.212196 0.217426 0.224559 0.236771 0.237856 0.244010 0.263452 0.286199 0.313768 0.316849 0.321951 0.340756 0.353447 0.362103 0.366325 0.371659 0.388793 0.396066 0.413034 0.416709 0.427727 0.437973 0.455516 0.458518 0.470190 0.472973 0.480768 0.513081 0.515148 0.516627 0.527675 0.552436 0.556018 0.561935 0.579292 0.680326 0.857944 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 2 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 3 too small. Replaced by 0.001000 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.01223954 Calculated Step too Large. Step scaled by 0.604384 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.027840 0.000300 NO Displacement 0.115291 0.001200 NO Energy change -0.030148 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.784550 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.967007 0.393082 -0.010821 2 C 1.564242 1.588141 -0.127562 3 N 2.863789 1.811463 -0.168518 4 C 3.590927 0.690384 -0.075473 5 C 3.088310 -0.585711 0.050603 6 C 1.694237 -0.729389 0.082615 7 N 1.078010 -1.900497 0.193116 8 N 4.129593 -1.512339 0.120164 9 C 5.209929 -0.806946 0.037449 10 N 4.948468 0.552060 -0.086182 11 H 1.616259 -2.737717 0.247604 12 H 0.069729 -1.945181 0.176405 13 H 6.198752 -1.170608 0.054851 14 N -3.812339 1.575317 0.078579 15 C -2.436452 1.614831 0.083482 16 O -1.807898 2.653266 0.129097 17 N -1.855649 0.374842 0.026249 18 C -2.480215 -0.848118 -0.041706 19 O -1.826236 -1.887900 -0.057955 20 C -3.931800 -0.797541 -0.066046 21 C -4.716361 -2.085297 -0.160835 22 C -4.516912 0.397049 0.002082 23 H -0.834404 0.371564 0.025189 24 H -5.571964 0.507574 -0.005662 25 H -4.101814 -2.958537 -0.201635 26 H -5.335677 -2.035466 -1.035654 27 H -5.364440 -2.140706 0.692737 28 H 5.606975 1.294756 -0.168002 29 H -4.283304 2.454587 0.122080 30 H 0.907775 2.430102 -0.188700 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1372.5393274538 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:16:48 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000230 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:16:48 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1618 shell pairs There are 10981 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.07E-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 Fri Jul 19 10:16:48 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 -910.8988305445 2.30E-03 2 -910.9187209368 3.06E-04 3 -910.9194099706 1.33E-04 4 -910.9195001443 5.59E-05 5 -910.9195204097 1.46E-05 6 -910.9195218765 5.12E-06 7 -910.9195222088 1.88E-06 8 -910.9195222660 8.88E-07 9 -910.9195222553 2.69E-07 10 -910.9195222650 1.18E-07 11 -910.9195222308 3.26E-08 Convergence criterion met --------------------------------------- SCF time: CPU 9.52 s wall 9.67 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:16:58 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.893048 2 C 0.376645 3 N -0.758305 4 C 0.827199 5 C 0.052513 6 C 0.928082 7 N -1.012230 8 N -0.669555 9 C 0.390549 10 N -0.979698 11 H 0.370151 12 H 0.412807 13 H 0.277954 14 N -1.017052 15 C 1.228671 16 O -0.643820 17 N -1.124588 18 C 0.991627 19 O -0.670109 20 C -0.312107 21 C -0.595509 22 C 0.259958 23 H 0.486825 24 H 0.286514 25 H 0.264905 26 H 0.221890 27 H 0.221807 28 H 0.389553 29 H 0.393205 30 H 0.295169 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.3625 Y -0.0537 Z -0.1093 Tot 2.3656 Quadrupole Moments (Debye-Ang) XX -50.3996 XY -2.9941 YY -120.6431 XZ -0.7170 YZ -0.5209 ZZ -112.6302 Traceless Quadrupole Moments (Debye-Ang) QXX 132.4741 QYY -78.2564 QZZ -54.2178 QXY -8.9823 QXZ -2.1509 QYZ -1.5627 Octapole Moments (Debye-Ang^2) XXX 14.1864 XXY 61.9305 XYY -25.6689 YYY -25.0039 XXZ -4.4624 XYZ 0.0331 YYZ 0.4967 XZZ -7.5038 YZZ 2.6786 ZZZ 0.2208 Traceless Octapole Moments (Debye-Ang^2) XXX 383.6727 YYY -731.5055 ZZZ 37.0164 XXY 810.1426 XXZ -55.7013 XYY -328.0753 XYZ 0.4965 XZZ -55.5974 YYZ 18.6849 YZZ -78.6371 Hexadecapole Moments (Debye-Ang^3) XXXX -4809.3708 XXXY -56.1428 XXYY -1392.1272 XYYY -53.8200 YYYY -1477.9141 XXXZ -41.8237 XXYZ 8.8784 XYYZ -1.3180 YYYZ -3.8533 XXZZ -1290.2993 XYZZ -4.1379 YYZZ -260.4981 XZZZ -8.0329 YZZZ 4.2403 ZZZZ -113.4320 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 58698.7294 XXXY -760.4574 XXXZ -2088.6278 XXYY -23698.0062 XXYZ 796.8575 XXZZ -35000.7232 XYYY -516.5694 XYYZ 629.2299 XYZZ 1277.0268 XZZZ 1459.3980 YYYY 15988.4745 YYYZ -810.7262 YYZZ 7709.5317 YZZZ 13.8688 ZZZZ 27291.1916 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:16:58 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0007899 0.0017621 0.0005782 -0.0016265 0.0046615 -0.0006736 2 -0.0002140 -0.0044509 0.0041614 -0.0044521 0.0009463 0.0015644 3 -0.0003952 0.0000821 -0.0004030 0.0007951 -0.0005064 0.0007124 7 8 9 10 11 12 1 -0.0008389 -0.0004366 0.0022877 0.0016747 0.0002526 -0.0010551 2 -0.0008607 -0.0034319 -0.0023614 0.0018356 0.0001435 0.0019877 3 -0.0007771 0.0002784 0.0005013 -0.0004992 -0.0001988 0.0018705 13 14 15 16 17 18 1 -0.0069401 -0.0012836 -0.0004887 -0.0017307 0.0058095 -0.0040989 2 0.0044620 -0.0010009 0.0044489 -0.0011923 -0.0003469 -0.0039281 3 -0.0003422 -0.0002481 0.0011889 -0.0000052 0.0005785 -0.0035111 19 20 21 22 23 24 1 0.0012766 -0.0000236 0.0066857 -0.0085901 -0.0067058 0.0077674 2 -0.0014397 0.0004889 -0.0168258 0.0033810 -0.0007482 0.0000906 3 0.0004403 0.0008756 -0.0018549 0.0011101 -0.0000219 -0.0001770 25 26 27 28 29 30 1 -0.0089612 0.0048887 0.0054826 0.0006780 -0.0003579 0.0007959 2 0.0017908 0.0060357 0.0071980 0.0005652 0.0007177 0.0014352 3 0.0000699 0.0078826 -0.0067484 -0.0001569 -0.0000237 -0.0005166 Max gradient component = 1.683E-02 RMS gradient = 3.610E-03 Gradient time: CPU 7.78 s wall 7.80 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:17:07 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 N 0.967007 0.393082 -0.010821 2 C 1.564242 1.588141 -0.127562 3 N 2.863789 1.811463 -0.168518 4 C 3.590927 0.690384 -0.075473 5 C 3.088310 -0.585711 0.050603 6 C 1.694237 -0.729389 0.082615 7 N 1.078010 -1.900497 0.193116 8 N 4.129593 -1.512339 0.120164 9 C 5.209929 -0.806946 0.037449 10 N 4.948468 0.552060 -0.086182 11 H 1.616259 -2.737717 0.247604 12 H 0.069729 -1.945181 0.176405 13 H 6.198752 -1.170608 0.054851 14 N -3.812339 1.575317 0.078579 15 C -2.436452 1.614831 0.083482 16 O -1.807898 2.653266 0.129097 17 N -1.855649 0.374842 0.026249 18 C -2.480215 -0.848118 -0.041706 19 O -1.826236 -1.887900 -0.057955 20 C -3.931800 -0.797541 -0.066046 21 C -4.716361 -2.085297 -0.160835 22 C -4.516912 0.397049 0.002082 23 H -0.834404 0.371564 0.025189 24 H -5.571964 0.507574 -0.005662 25 H -4.101814 -2.958537 -0.201635 26 H -5.335677 -2.035466 -1.035654 27 H -5.364440 -2.140706 0.692737 28 H 5.606975 1.294756 -0.168002 29 H -4.283304 2.454587 0.122080 30 H 0.907775 2.430102 -0.188700 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.919522231 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000133 0.000723 0.000942 0.001284 0.001337 0.002781 0.002892 0.003928 0.004408 0.005679 0.008783 0.010322 0.010752 0.011666 0.013311 0.015303 0.017337 0.018192 0.020131 0.020414 0.024161 0.025113 0.025762 0.026926 0.028681 0.029137 0.031195 0.038186 0.042012 0.044548 0.051652 0.067337 0.071723 0.073971 0.078006 0.082917 0.091656 0.098402 0.118739 0.132148 0.147556 0.157088 0.161338 0.174061 0.182869 0.191892 0.203958 0.212133 0.217599 0.225652 0.235825 0.238455 0.254314 0.264178 0.289038 0.306537 0.317275 0.322068 0.324685 0.350752 0.356852 0.365010 0.371527 0.373773 0.389266 0.397111 0.418126 0.424871 0.437955 0.454691 0.456368 0.460359 0.470506 0.473887 0.484028 0.515124 0.517301 0.527159 0.552609 0.554819 0.561236 0.580095 0.682318 0.858240 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.01456495 Calculated Step too Large. Step scaled by 0.463400 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.016306 0.000300 NO Displacement 0.115802 0.001200 NO Energy change -0.002895 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.650347 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.945840 0.352352 -0.003023 2 C 1.531339 1.556786 -0.104193 3 N 2.833439 1.792747 -0.144268 4 C 3.571516 0.685056 -0.064966 5 C 3.072769 -0.601426 0.046625 6 C 1.680237 -0.760138 0.074981 7 N 1.075873 -1.935932 0.166560 8 N 4.110670 -1.516995 0.106209 9 C 5.182986 -0.802671 0.032456 10 N 4.926016 0.560290 -0.076940 11 H 1.621348 -2.768206 0.210547 12 H 0.066123 -1.984353 0.141635 13 H 6.189978 -1.166337 0.046632 14 N -3.803200 1.610605 0.062644 15 C -2.424254 1.648552 0.064871 16 O -1.785322 2.682227 0.092306 17 N -1.856825 0.408350 0.025842 18 C -2.485447 -0.807878 -0.022333 19 O -1.840648 -1.847628 -0.052326 20 C -3.952506 -0.759773 -0.055020 21 C -4.689250 -2.075274 -0.141555 22 C -4.524232 0.436773 -0.001053 23 H -0.826302 0.390497 0.024483 24 H -5.594300 0.569321 -0.008340 25 H -3.940138 -2.865409 -0.164529 26 H -5.279883 -2.160023 -1.056407 27 H -5.322422 -2.252093 0.730844 28 H 5.581863 1.303782 -0.149522 29 H -4.268474 2.490062 0.095423 30 H 0.861744 2.383805 -0.150031 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.3091982913 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:17:07 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000234 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:17:07 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1620 shell pairs There are 10980 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.02E-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 Fri Jul 19 10:17:07 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 -910.8956878264 1.65E-03 2 -910.9204185223 2.56E-04 3 -910.9209522270 1.00E-04 4 -910.9210154269 4.03E-05 5 -910.9210276127 1.15E-05 6 -910.9210285113 4.19E-06 7 -910.9210287268 1.52E-06 8 -910.9210287682 6.93E-07 9 -910.9210287724 2.24E-07 10 -910.9210287674 9.51E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.86 s wall 8.93 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:17:16 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.901725 2 C 0.372821 3 N -0.761747 4 C 0.837854 5 C 0.055050 6 C 0.941295 7 N -1.014494 8 N -0.673867 9 C 0.388544 10 N -0.980690 11 H 0.370052 12 H 0.412603 13 H 0.275126 14 N -1.015732 15 C 1.231326 16 O -0.644576 17 N -1.131713 18 C 0.999796 19 O -0.671015 20 C -0.310598 21 C -0.595378 22 C 0.258301 23 H 0.491490 24 H 0.285997 25 H 0.267092 26 H 0.217235 27 H 0.216667 28 H 0.391325 29 H 0.391611 30 H 0.297349 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0667 Y -0.0849 Z -0.0757 Tot 2.0699 Quadrupole Moments (Debye-Ang) XX -52.1197 XY -3.0200 YY -120.3949 XZ -0.7278 YZ -0.3363 ZZ -112.6179 Traceless Quadrupole Moments (Debye-Ang) QXX 128.7734 QYY -76.0522 QZZ -52.7212 QXY -9.0599 QXZ -2.1833 QYZ -1.0089 Octapole Moments (Debye-Ang^2) XXX 24.1653 XXY 64.5604 XYY -24.6771 YYY -28.0888 XXZ -4.1938 XYZ 0.0588 YYZ 0.7000 XZZ -6.6039 YZZ 1.9565 ZZZ 0.1783 Traceless Octapole Moments (Debye-Ang^2) XXX 426.5211 YYY -767.1846 ZZZ 32.5131 XXY 853.1215 XXZ -52.9601 XYY -348.8097 XYZ 0.8817 XZZ -77.7115 YYZ 20.4469 YZZ -85.9368 Hexadecapole Moments (Debye-Ang^3) XXXX -4836.0920 XXXY -36.0403 XXYY -1378.3234 XYYY -37.8676 YYYY -1490.1031 XXXZ -38.6798 XXYZ 7.1370 XYYZ -2.5602 YYYZ -1.7084 XXZZ -1280.8302 XYZZ 3.9858 YYZZ -260.8656 XZZZ -8.3780 YZZZ 4.8286 ZZZZ -111.7497 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56280.5927 XXXY -637.7380 XXXZ -1828.5736 XXYY -22189.8411 XXYZ 607.9575 XXZZ -34090.7517 XYYY -829.6068 XYYZ 475.4522 XYZZ 1467.3448 XZZZ 1353.1214 YYYY 14673.6113 YYYZ -603.6723 YYZZ 7516.2298 YZZZ -4.2852 ZZZZ 26574.5219 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:17:16 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000986 -0.0034780 0.0085435 0.0054142 0.0089070 -0.0052655 2 -0.0075859 -0.0004065 -0.0005209 0.0005073 -0.0060714 0.0012385 3 0.0001790 -0.0002950 -0.0003298 0.0002819 0.0000286 0.0008525 7 8 9 10 11 12 1 0.0025708 -0.0043691 -0.0212388 0.0047076 0.0002596 -0.0026652 2 0.0019158 -0.0019112 0.0032622 0.0093739 0.0009559 0.0014579 3 -0.0003380 0.0001978 0.0004708 -0.0011984 -0.0002776 0.0009200 13 14 15 16 17 18 1 0.0057580 -0.0027556 0.0044014 0.0001292 -0.0035951 0.0068266 2 0.0001096 -0.0014857 0.0044001 -0.0011159 0.0015600 -0.0070248 3 -0.0001586 -0.0003333 0.0009523 -0.0001822 -0.0009630 0.0031387 19 20 21 22 23 24 1 -0.0033289 -0.0015095 -0.0025538 0.0057171 -0.0008462 -0.0056446 2 0.0048295 0.0026055 0.0081959 -0.0034745 0.0004028 0.0022650 3 -0.0017876 -0.0011016 -0.0003015 0.0004976 -0.0000489 0.0002031 25 26 27 28 29 30 1 0.0043224 -0.0010718 -0.0012665 -0.0005107 0.0011340 0.0015065 2 -0.0035360 -0.0025158 -0.0028256 -0.0005031 -0.0018622 -0.0022405 3 -0.0001241 -0.0062652 0.0060169 -0.0000450 -0.0000816 0.0000922 Max gradient component = 2.124E-02 RMS gradient = 4.060E-03 Gradient time: CPU 7.80 s wall 7.83 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:17:24 2013 - ------------------------------------------------- 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 N 0.945840 0.352352 -0.003023 2 C 1.531339 1.556786 -0.104193 3 N 2.833439 1.792747 -0.144268 4 C 3.571516 0.685056 -0.064966 5 C 3.072769 -0.601426 0.046625 6 C 1.680237 -0.760138 0.074981 7 N 1.075873 -1.935932 0.166560 8 N 4.110670 -1.516995 0.106209 9 C 5.182986 -0.802671 0.032456 10 N 4.926016 0.560290 -0.076940 11 H 1.621348 -2.768206 0.210547 12 H 0.066123 -1.984353 0.141635 13 H 6.189978 -1.166337 0.046632 14 N -3.803200 1.610605 0.062644 15 C -2.424254 1.648552 0.064871 16 O -1.785322 2.682227 0.092306 17 N -1.856825 0.408350 0.025842 18 C -2.485447 -0.807878 -0.022333 19 O -1.840648 -1.847628 -0.052326 20 C -3.952506 -0.759773 -0.055020 21 C -4.689250 -2.075274 -0.141555 22 C -4.524232 0.436773 -0.001053 23 H -0.826302 0.390497 0.024483 24 H -5.594300 0.569321 -0.008340 25 H -3.940138 -2.865409 -0.164529 26 H -5.279883 -2.160023 -1.056407 27 H -5.322422 -2.252093 0.730844 28 H 5.581863 1.303782 -0.149522 29 H -4.268474 2.490062 0.095423 30 H 0.861744 2.383805 -0.150031 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921028767 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000134 0.000723 0.000942 0.001284 0.001340 0.002805 0.002894 0.004148 0.005576 0.005707 0.008845 0.010444 0.010759 0.011664 0.013335 0.015489 0.017741 0.020010 0.020402 0.024151 0.024843 0.025318 0.026528 0.028521 0.028794 0.030835 0.035498 0.038216 0.041991 0.044556 0.051362 0.070321 0.071757 0.073921 0.080272 0.088704 0.098311 0.118716 0.132063 0.144432 0.148579 0.157209 0.161172 0.173971 0.182165 0.191753 0.203643 0.212141 0.217603 0.226692 0.233670 0.238073 0.251085 0.276458 0.288456 0.313344 0.317655 0.321995 0.343366 0.352982 0.362645 0.364619 0.372021 0.386353 0.392030 0.402935 0.420206 0.431163 0.438023 0.452329 0.456449 0.459565 0.470482 0.473861 0.484354 0.515124 0.517254 0.527522 0.553902 0.554786 0.561236 0.580071 0.686006 0.858047 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00323791 Step Taken. Stepsize is 0.256753 Maximum Tolerance Cnvgd? Gradient 0.013970 0.000300 NO Displacement 0.070167 0.001200 NO Energy change -0.001507 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.413078 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.937317 0.357537 -0.008431 2 C 1.512868 1.567232 -0.078411 3 N 2.810084 1.801931 -0.101806 4 C 3.555253 0.692701 -0.040822 5 C 3.065463 -0.593734 0.040621 6 C 1.677951 -0.761039 0.055868 7 N 1.086588 -1.948358 0.122309 8 N 4.122973 -1.505993 0.088321 9 C 5.202362 -0.796166 0.035862 10 N 4.916169 0.560415 -0.049084 11 H 1.644192 -2.774396 0.152082 12 H 0.082094 -2.020126 0.062568 13 H 6.199714 -1.169898 0.049683 14 N -3.789282 1.608416 0.045240 15 C -2.413180 1.635684 0.035020 16 O -1.773206 2.670512 0.026154 17 N -1.842727 0.396980 0.024486 18 C -2.478839 -0.814188 -0.010957 19 O -1.831775 -1.858381 -0.033157 20 C -3.942074 -0.764479 -0.030073 21 C -4.695988 -2.069645 -0.106080 22 C -4.512325 0.435438 0.003617 23 H -0.812037 0.376870 0.012982 24 H -5.577446 0.556656 -0.014994 25 H -3.977546 -2.877691 -0.128216 26 H -5.304226 -2.126661 -1.003844 27 H -5.354777 -2.212115 0.745198 28 H 5.565000 1.312069 -0.106696 29 H -4.252825 2.491971 0.056289 30 H 0.838765 2.395527 -0.116179 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.9235007141 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:17:24 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000241 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:17:24 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1622 shell pairs There are 11000 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.05E-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 Fri Jul 19 10:17:24 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 -910.9272814817 1.64E-03 2 -910.9217637503 2.16E-04 3 -910.9221196114 9.86E-05 4 -910.9221754899 4.14E-05 5 -910.9221899290 1.30E-05 6 -910.9221915280 5.16E-06 7 -910.9221920059 1.96E-06 8 -910.9221920503 6.55E-07 9 -910.9221920597 2.75E-07 10 -910.9221920857 9.48E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.95 s wall 9.03 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:17:34 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.903673 2 C 0.378948 3 N -0.762310 4 C 0.830460 5 C 0.050444 6 C 0.935057 7 N -1.011648 8 N -0.672688 9 C 0.392893 10 N -0.978923 11 H 0.370856 12 H 0.412991 13 H 0.279416 14 N -1.016965 15 C 1.232550 16 O -0.646919 17 N -1.132486 18 C 0.997311 19 O -0.673112 20 C -0.310744 21 C -0.595591 22 C 0.258223 23 H 0.496187 24 H 0.286289 25 H 0.266782 26 H 0.217864 27 H 0.218092 28 H 0.387776 29 H 0.392626 30 H 0.300295 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0797 Y -0.0873 Z -0.1594 Tot 2.0876 Quadrupole Moments (Debye-Ang) XX -51.3526 XY -3.3301 YY -120.2924 XZ -0.3538 YZ 0.1452 ZZ -112.7014 Traceless Quadrupole Moments (Debye-Ang) QXX 130.2885 QYY -76.5308 QZZ -53.7577 QXY -9.9904 QXZ -1.0615 QYZ 0.4357 Octapole Moments (Debye-Ang^2) XXX 22.6548 XXY 62.2437 XYY -24.4970 YYY -27.9580 XXZ -3.8817 XYZ -0.0267 YYZ 0.4739 XZZ -6.4828 YZZ 2.3222 ZZZ -0.0917 Traceless Octapole Moments (Debye-Ang^2) XXX 414.7465 YYY -748.8414 ZZZ 30.1198 XXY 823.8324 XXZ -47.7268 XYY -342.4798 XYZ -0.4010 XZZ -72.2667 YYZ 17.6070 YZZ -74.9910 Hexadecapole Moments (Debye-Ang^3) XXXX -4779.3811 XXXY -44.9133 XXYY -1373.1429 XYYY -43.8254 YYYY -1485.8376 XXXZ -25.2422 XXYZ 5.0379 XYYZ -4.1535 YYYZ 4.2073 XXZZ -1279.1034 XYZZ 1.9363 YYZZ -261.0009 XZZZ -10.3705 YZZZ 6.1437 ZZZZ -109.0750 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57204.3600 XXXY -809.7901 XXXZ -860.9538 XXYY -22508.2401 XXYZ 300.2976 XXZZ -34696.1199 XYYY -695.5599 XYYZ 160.3780 XYZZ 1505.3500 XZZZ 700.5757 YYYY 14978.2865 YYYZ -244.2669 YYZZ 7529.9536 YZZZ -56.0308 ZZZZ 27166.1663 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:17:34 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002231 -0.0008783 -0.0020476 -0.0015273 -0.0046669 0.0011094 2 0.0022553 0.0010636 -0.0010476 0.0022880 0.0008718 -0.0008921 3 -0.0005135 0.0000989 -0.0000823 0.0006358 -0.0008361 0.0005743 7 8 9 10 11 12 1 0.0005914 0.0015631 0.0053775 -0.0014706 -0.0001691 0.0000342 2 -0.0000875 0.0021060 -0.0002611 -0.0045762 -0.0002760 -0.0005649 3 0.0024666 -0.0002582 0.0007667 -0.0005149 -0.0004684 -0.0017147 13 14 15 16 17 18 1 0.0013596 0.0009836 -0.0001544 -0.0002048 0.0023599 -0.0003750 2 -0.0011021 -0.0003465 -0.0000428 -0.0008292 0.0007605 0.0011404 3 0.0000043 0.0002608 0.0007453 -0.0009089 0.0010356 0.0002807 19 20 21 22 23 24 1 0.0014924 -0.0005521 0.0022531 0.0011035 -0.0018183 -0.0012734 2 0.0004012 -0.0003246 0.0013588 -0.0000400 0.0000683 0.0000437 3 -0.0002876 -0.0002167 0.0005446 0.0009783 -0.0007289 -0.0006486 25 26 27 28 29 30 1 0.0011512 -0.0016041 -0.0021434 -0.0003424 -0.0004708 0.0000964 2 -0.0004865 -0.0003573 -0.0006981 -0.0007530 0.0000430 0.0002851 3 -0.0004463 0.0001679 -0.0005495 -0.0001795 -0.0001247 -0.0000810 Max gradient component = 5.378E-03 RMS gradient = 1.335E-03 Gradient time: CPU 7.85 s wall 7.87 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:17:42 2013 - ------------------------------------------------- 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 N 0.937317 0.357537 -0.008431 2 C 1.512868 1.567232 -0.078411 3 N 2.810084 1.801931 -0.101806 4 C 3.555253 0.692701 -0.040822 5 C 3.065463 -0.593734 0.040621 6 C 1.677951 -0.761039 0.055868 7 N 1.086588 -1.948358 0.122309 8 N 4.122973 -1.505993 0.088321 9 C 5.202362 -0.796166 0.035862 10 N 4.916169 0.560415 -0.049084 11 H 1.644192 -2.774396 0.152082 12 H 0.082094 -2.020126 0.062568 13 H 6.199714 -1.169898 0.049683 14 N -3.789282 1.608416 0.045240 15 C -2.413180 1.635684 0.035020 16 O -1.773206 2.670512 0.026154 17 N -1.842727 0.396980 0.024486 18 C -2.478839 -0.814188 -0.010957 19 O -1.831775 -1.858381 -0.033157 20 C -3.942074 -0.764479 -0.030073 21 C -4.695988 -2.069645 -0.106080 22 C -4.512325 0.435438 0.003617 23 H -0.812037 0.376870 0.012982 24 H -5.577446 0.556656 -0.014994 25 H -3.977546 -2.877691 -0.128216 26 H -5.304226 -2.126661 -1.003844 27 H -5.354777 -2.212115 0.745198 28 H 5.565000 1.312069 -0.106696 29 H -4.252825 2.491971 0.056289 30 H 0.838765 2.395527 -0.116179 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922192086 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000142 0.000732 0.000951 0.001281 0.001425 0.002833 0.002891 0.004179 0.005600 0.005735 0.008900 0.010436 0.010768 0.011640 0.013326 0.015371 0.017744 0.019887 0.020374 0.024145 0.024872 0.025359 0.026414 0.028499 0.028769 0.030848 0.038011 0.038589 0.041757 0.044470 0.051381 0.069980 0.071788 0.074488 0.080272 0.087598 0.098420 0.118685 0.132199 0.136086 0.148457 0.157218 0.161128 0.174077 0.182683 0.191587 0.204270 0.211971 0.217918 0.226779 0.236208 0.238845 0.253565 0.285501 0.294094 0.312657 0.319210 0.321805 0.338512 0.357068 0.359045 0.367473 0.371848 0.387501 0.395449 0.402156 0.418849 0.428833 0.437946 0.455338 0.457696 0.468110 0.471782 0.476814 0.507582 0.515159 0.519668 0.527132 0.551191 0.555072 0.561406 0.580038 0.682356 0.858116 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00166486 Calculated Step too Large. Step scaled by 0.437170 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.005252 0.000300 NO Displacement 0.108080 0.001200 NO Energy change -0.001163 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.335384 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.936319 0.349623 -0.003335 2 C 1.505231 1.563225 -0.058030 3 N 2.800312 1.804171 -0.078242 4 C 3.550958 0.697454 -0.028315 5 C 3.068700 -0.592101 0.036436 6 C 1.682146 -0.767151 0.041722 7 N 1.097450 -1.960192 0.065914 8 N 4.132033 -1.499858 0.075613 9 C 5.207721 -0.783525 0.032652 10 N 4.912773 0.572441 -0.036569 11 H 1.659349 -2.779728 0.148338 12 H 0.091687 -2.036773 0.076795 13 H 6.206425 -1.150004 0.042769 14 N -3.778160 1.608389 0.021728 15 C -2.402523 1.625795 0.022701 16 O -1.757159 2.657485 0.047626 17 N -1.838771 0.383856 -0.003056 18 C -2.482538 -0.823085 -0.038556 19 O -1.842513 -1.872452 -0.039231 20 C -3.943888 -0.763772 -0.070253 21 C -4.711429 -2.062970 -0.104998 22 C -4.507226 0.439547 -0.028124 23 H -0.807571 0.358540 0.010183 24 H -5.570346 0.566859 -0.008079 25 H -4.009466 -2.883732 -0.084069 26 H -5.353125 -2.159743 -0.973454 27 H -5.335515 -2.136933 0.779943 28 H 5.557438 1.328629 -0.086465 29 H -4.236041 2.494665 0.054953 30 H 0.826267 2.388411 -0.089044 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.9712311964 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:17:42 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000242 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:17:42 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1623 shell pairs There are 11001 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.06E-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 Fri Jul 19 10:17:42 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 -910.9166663803 1.36E-03 2 -910.9215501949 1.77E-04 3 -910.9218440754 5.69E-05 4 -910.9218763529 2.94E-05 5 -910.9218812941 6.85E-06 6 -910.9218819517 3.16E-06 7 -910.9218820821 1.14E-06 8 -910.9218820976 4.46E-07 9 -910.9218821055 1.60E-07 10 -910.9218820891 6.75E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.72 s wall 8.82 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:17:51 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.904418 2 C 0.379144 3 N -0.761956 4 C 0.829862 5 C 0.049541 6 C 0.934700 7 N -1.009641 8 N -0.671969 9 C 0.393020 10 N -0.978736 11 H 0.371113 12 H 0.411184 13 H 0.279714 14 N -1.017050 15 C 1.233082 16 O -0.647779 17 N -1.132880 18 C 0.995491 19 O -0.672311 20 C -0.310695 21 C -0.595833 22 C 0.257962 23 H 0.497035 24 H 0.285951 25 H 0.266787 26 H 0.219031 27 H 0.217586 28 H 0.387688 29 H 0.392801 30 H 0.301576 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0506 Y -0.0382 Z 0.1521 Tot 2.0566 Quadrupole Moments (Debye-Ang) XX -51.4264 XY -3.3553 YY -120.2532 XZ -0.4072 YZ -0.6051 ZZ -112.6402 Traceless Quadrupole Moments (Debye-Ang) QXX 130.0405 QYY -76.4398 QZZ -53.6007 QXY -10.0658 QXZ -1.2216 QYZ -1.8154 Octapole Moments (Debye-Ang^2) XXX 23.1260 XXY 63.5818 XYY -24.5438 YYY -26.6566 XXZ -1.1084 XYZ -0.8121 YYZ 2.1821 XZZ -6.5756 YZZ 2.3571 ZZZ 2.6601 Traceless Octapole Moments (Debye-Ang^2) XXX 418.8300 YYY -753.3890 ZZZ 6.2968 XXY 835.8798 XXZ -27.8272 XYY -344.1764 XYZ -12.1811 XZZ -74.6536 YYZ 21.5305 YZZ -82.4908 Hexadecapole Moments (Debye-Ang^3) XXXX -4788.5513 XXXY -43.2162 XXYY -1372.5969 XYYY -50.0610 YYYY -1481.8393 XXXZ -35.9906 XXYZ 4.9992 XYYZ -4.7637 YYYZ -4.2879 XXZZ -1278.8459 XYZZ 0.4784 YYZZ -260.3851 XZZZ -19.4149 YZZZ 1.3550 ZZZZ -108.2493 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56980.9251 XXXY -361.7562 XXXZ -1071.3968 XXYY -22407.3322 XXYZ 499.2441 XXZZ -34573.5929 XYYY -1080.4613 XYYZ 402.3467 XYZZ 1442.2175 XZZZ 669.0500 YYYY 14920.1293 YYYZ -527.2370 YYZZ 7487.2028 YZZZ 27.9929 ZZZZ 27086.3900 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:17:51 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001614 0.0000775 -0.0033155 -0.0022346 -0.0049896 0.0018188 2 0.0035661 0.0008795 -0.0007884 0.0018098 0.0018169 -0.0013010 3 -0.0008145 0.0002693 -0.0002047 0.0006804 -0.0009992 0.0032732 7 8 9 10 11 12 1 0.0007789 0.0019281 0.0072165 -0.0019384 -0.0001710 -0.0002050 2 -0.0007157 0.0017553 -0.0011507 -0.0049774 -0.0000252 -0.0008665 3 -0.0053374 -0.0000537 0.0007283 -0.0005269 0.0016405 0.0022724 13 14 15 16 17 18 1 0.0004628 0.0009839 -0.0007571 -0.0004145 0.0026572 -0.0014122 2 -0.0006245 0.0001406 -0.0004964 -0.0005284 0.0000176 0.0023741 3 -0.0000851 0.0004723 -0.0000629 0.0001051 -0.0007360 0.0013951 19 20 21 22 23 24 1 0.0014788 -0.0004401 0.0023568 0.0004175 -0.0015421 -0.0002517 2 -0.0004029 -0.0009394 -0.0004729 0.0001871 -0.0000824 0.0001249 3 -0.0006691 0.0024057 -0.0076527 -0.0019606 0.0008037 0.0016231 25 26 27 28 29 30 1 -0.0000018 -0.0027440 0.0009197 -0.0001384 -0.0005770 -0.0001250 2 -0.0004078 -0.0016972 0.0023896 -0.0005594 0.0003523 0.0006224 3 0.0019197 0.0014979 0.0004102 -0.0002456 0.0002515 -0.0004003 Max gradient component = 7.653E-03 RMS gradient = 1.933E-03 Gradient time: CPU 7.83 s wall 7.85 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:17:59 2013 - ------------------------------------------------- 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 N 0.936319 0.349623 -0.003335 2 C 1.505231 1.563225 -0.058030 3 N 2.800312 1.804171 -0.078242 4 C 3.550958 0.697454 -0.028315 5 C 3.068700 -0.592101 0.036436 6 C 1.682146 -0.767151 0.041722 7 N 1.097450 -1.960192 0.065914 8 N 4.132033 -1.499858 0.075613 9 C 5.207721 -0.783525 0.032652 10 N 4.912773 0.572441 -0.036569 11 H 1.659349 -2.779728 0.148338 12 H 0.091687 -2.036773 0.076795 13 H 6.206425 -1.150004 0.042769 14 N -3.778160 1.608389 0.021728 15 C -2.402523 1.625795 0.022701 16 O -1.757159 2.657485 0.047626 17 N -1.838771 0.383856 -0.003056 18 C -2.482538 -0.823085 -0.038556 19 O -1.842513 -1.872452 -0.039231 20 C -3.943888 -0.763772 -0.070253 21 C -4.711429 -2.062970 -0.104998 22 C -4.507226 0.439547 -0.028124 23 H -0.807571 0.358540 0.010183 24 H -5.570346 0.566859 -0.008079 25 H -4.009466 -2.883732 -0.084069 26 H -5.353125 -2.159743 -0.973454 27 H -5.335515 -2.136933 0.779943 28 H 5.557438 1.328629 -0.086465 29 H -4.236041 2.494665 0.054953 30 H 0.826267 2.388411 -0.089044 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921882089 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000271 0.000729 0.000975 0.001319 0.002600 0.002699 0.004146 0.005341 0.005579 0.008496 0.009646 0.010756 0.011545 0.012765 0.013851 0.015202 0.017733 0.019332 0.022166 0.023715 0.024364 0.026023 0.028409 0.028708 0.030478 0.033037 0.035550 0.038036 0.040831 0.044419 0.051365 0.069703 0.072413 0.075741 0.083849 0.098026 0.102937 0.118547 0.129767 0.133636 0.148959 0.157200 0.161285 0.174008 0.181860 0.191509 0.201362 0.211019 0.217165 0.221680 0.226831 0.238026 0.250535 0.274196 0.287854 0.312471 0.316634 0.321454 0.332971 0.352416 0.359475 0.364298 0.371816 0.384937 0.391197 0.399278 0.418570 0.427114 0.437960 0.447552 0.456072 0.458577 0.469692 0.472623 0.479064 0.515655 0.517016 0.527168 0.550628 0.554618 0.561130 0.580146 0.682245 0.857077 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00245658 Calculated Step too Large. Step scaled by 0.899161 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.007171 0.000300 NO Displacement 0.114939 0.001200 NO Energy change 0.000310 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.487623 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.945796 0.330262 -0.007255 2 C 1.506550 1.549039 -0.050309 3 N 2.798588 1.807363 -0.063011 4 C 3.556417 0.704640 -0.026406 5 C 3.088383 -0.592015 0.019373 6 C 1.699204 -0.776271 0.024180 7 N 1.106416 -1.964781 0.066985 8 N 4.151638 -1.492273 0.047846 9 C 5.210644 -0.752115 0.021164 10 N 4.915573 0.608083 -0.016222 11 H 1.663341 -2.790884 0.099925 12 H 0.100761 -2.029786 0.085455 13 H 6.214777 -1.087707 0.034641 14 N -3.755661 1.604037 0.000131 15 C -2.380217 1.595687 -0.000080 16 O -1.719340 2.618140 0.034064 17 N -1.838315 0.340672 -0.022515 18 C -2.501986 -0.858133 -0.019731 19 O -1.882339 -1.919132 -0.000011 20 C -3.958868 -0.768292 -0.024504 21 C -4.759352 -2.049720 -0.068856 22 C -4.502166 0.445600 -0.019635 23 H -0.804599 0.306634 -0.003802 24 H -5.556711 0.602833 -0.021628 25 H -4.089638 -2.892286 -0.077361 26 H -5.327130 -2.077843 -0.987832 27 H -5.402587 -2.135066 0.794525 28 H 5.554664 1.372659 -0.037989 29 H -4.193817 2.500520 0.020229 30 H 0.818511 2.367205 -0.073819 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.5229479468 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:17:59 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000243 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:17:59 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1625 shell pairs There are 11033 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:18:00 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 -910.9171436617 1.80E-03 2 -910.9212632085 2.16E-04 3 -910.9216722275 8.54E-05 4 -910.9217250048 4.58E-05 5 -910.9217397054 1.05E-05 6 -910.9217413697 5.17E-06 7 -910.9217417649 1.96E-06 8 -910.9217418476 8.20E-07 9 -910.9217418427 3.27E-07 10 -910.9217418345 1.17E-07 11 -910.9217417793 4.04E-08 Convergence criterion met --------------------------------------- SCF time: CPU 9.49 s wall 9.59 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:18:09 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.904358 2 C 0.375119 3 N -0.759017 4 C 0.830967 5 C 0.051670 6 C 0.936700 7 N -1.009496 8 N -0.669071 9 C 0.388878 10 N -0.979515 11 H 0.370824 12 H 0.407355 13 H 0.277417 14 N -1.016081 15 C 1.232052 16 O -0.648156 17 N -1.130629 18 C 0.991455 19 O -0.669599 20 C -0.312640 21 C -0.597070 22 C 0.258541 23 H 0.494903 24 H 0.285873 25 H 0.267190 26 H 0.220425 27 H 0.219661 28 H 0.390733 29 H 0.392978 30 H 0.302892 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0155 Y 0.1337 Z -0.0266 Tot 2.0201 Quadrupole Moments (Debye-Ang) XX -52.0302 XY -3.3090 YY -120.0913 XZ 0.1649 YZ -0.2411 ZZ -112.5367 Traceless Quadrupole Moments (Debye-Ang) QXX 128.5675 QYY -75.6156 QZZ -52.9519 QXY -9.9270 QXZ 0.4947 QYZ -0.7233 Octapole Moments (Debye-Ang^2) XXX 23.8853 XXY 69.7602 XYY -24.8445 YYY -21.9072 XXZ -0.8499 XYZ -0.0231 YYZ 1.0489 XZZ -7.4086 YZZ 2.8064 ZZZ 1.9233 Traceless Octapole Moments (Debye-Ang^2) XXX 433.5900 YYY -784.5424 ZZZ 9.7486 XXY 894.4242 XXZ -19.1151 XYY -347.5649 XYZ -0.3471 XZZ -86.0251 YYZ 9.3664 YZZ -109.8818 Hexadecapole Moments (Debye-Ang^3) XXXX -4864.8072 XXXY -34.9803 XXYY -1375.6334 XYYY -71.5924 YYYY -1467.9990 XXXZ -15.8759 XXYZ 3.5840 XYYZ -2.3536 YYYZ 0.5833 XXZZ -1280.8999 XYZZ -4.0656 YYZZ -258.7337 XZZZ -12.5143 YZZZ 4.4330 ZZZZ -107.2148 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 55680.8957 XXXY 1305.7889 XXXZ -283.5029 XXYY -21897.5759 XXYZ 253.8114 XXZZ -33783.3198 XYYY -2538.4795 XYYZ 214.0331 XYZZ 1232.6906 XZZZ 69.4698 YYYY 14638.0641 YYYZ -306.2802 YYZZ 7259.5119 YZZZ 52.4688 ZZZZ 26523.8080 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:18:09 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0006148 0.0029555 -0.0001725 0.0006274 0.0065694 0.0003611 2 -0.0012191 -0.0025886 0.0026236 -0.0041782 0.0006871 -0.0002286 3 0.0003935 0.0000474 -0.0000944 -0.0016529 0.0015581 -0.0013762 7 8 9 10 11 12 1 -0.0023161 -0.0016337 -0.0052138 0.0014551 0.0006632 0.0000163 2 0.0002564 -0.0046713 -0.0021046 0.0054973 0.0004434 0.0007887 3 -0.0012606 0.0006838 -0.0017606 0.0016395 0.0002698 0.0017111 13 14 15 16 17 18 1 -0.0030399 -0.0015786 -0.0007476 -0.0006941 -0.0007675 -0.0020411 2 0.0032214 0.0011796 0.0005999 0.0008932 -0.0020727 0.0002533 3 0.0001009 0.0009766 -0.0023710 0.0016869 -0.0014914 -0.0022771 19 20 21 22 23 24 1 -0.0002387 0.0009677 -0.0044066 -0.0027698 0.0008872 0.0036428 2 -0.0015073 -0.0003420 -0.0051028 -0.0008458 -0.0003710 0.0016720 3 0.0007755 0.0011796 0.0026851 -0.0014268 0.0014182 0.0003437 25 26 27 28 29 30 1 -0.0037683 0.0064425 0.0043859 0.0011470 0.0001596 -0.0002774 2 0.0007656 0.0026958 0.0008866 0.0013071 0.0006486 0.0008123 3 -0.0013351 -0.0010147 0.0007163 0.0000906 0.0000785 -0.0002942 Max gradient component = 6.569E-03 RMS gradient = 2.185E-03 Gradient time: CPU 7.92 s wall 7.94 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:18:18 2013 - ------------------------------------------------- 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 N 0.945796 0.330262 -0.007255 2 C 1.506550 1.549039 -0.050309 3 N 2.798588 1.807363 -0.063011 4 C 3.556417 0.704640 -0.026406 5 C 3.088383 -0.592015 0.019373 6 C 1.699204 -0.776271 0.024180 7 N 1.106416 -1.964781 0.066985 8 N 4.151638 -1.492273 0.047846 9 C 5.210644 -0.752115 0.021164 10 N 4.915573 0.608083 -0.016222 11 H 1.663341 -2.790884 0.099925 12 H 0.100761 -2.029786 0.085455 13 H 6.214777 -1.087707 0.034641 14 N -3.755661 1.604037 0.000131 15 C -2.380217 1.595687 -0.000080 16 O -1.719340 2.618140 0.034064 17 N -1.838315 0.340672 -0.022515 18 C -2.501986 -0.858133 -0.019731 19 O -1.882339 -1.919132 -0.000011 20 C -3.958868 -0.768292 -0.024504 21 C -4.759352 -2.049720 -0.068856 22 C -4.502166 0.445600 -0.019635 23 H -0.804599 0.306634 -0.003802 24 H -5.556711 0.602833 -0.021628 25 H -4.089638 -2.892286 -0.077361 26 H -5.327130 -2.077843 -0.987832 27 H -5.402587 -2.135066 0.794525 28 H 5.554664 1.372659 -0.037989 29 H -4.193817 2.500520 0.020229 30 H 0.818511 2.367205 -0.073819 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921741779 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000269 0.000736 0.000976 0.001338 0.002517 0.002969 0.004138 0.005552 0.005631 0.008500 0.010221 0.010759 0.011640 0.012812 0.014286 0.015198 0.017745 0.019801 0.023683 0.024330 0.024946 0.026378 0.028426 0.028715 0.030396 0.032566 0.037964 0.040816 0.042544 0.045133 0.051993 0.069964 0.074728 0.075615 0.084414 0.098198 0.104064 0.118665 0.132054 0.146994 0.149466 0.157694 0.161020 0.173602 0.183698 0.191678 0.204984 0.211540 0.217193 0.226456 0.234367 0.239598 0.257631 0.286491 0.292061 0.313187 0.316550 0.321793 0.344193 0.352572 0.359785 0.363092 0.372499 0.385234 0.390219 0.399574 0.417386 0.429721 0.437952 0.452452 0.456976 0.462108 0.470291 0.472920 0.480032 0.515776 0.517342 0.527357 0.550621 0.555231 0.561240 0.581158 0.681762 0.857112 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00224639 Step Taken. Stepsize is 0.298279 Maximum Tolerance Cnvgd? Gradient 0.008235 0.000300 NO Displacement 0.112302 0.001200 NO Energy change 0.000140 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.450033 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.949833 0.355958 0.006813 2 C 1.524731 1.569306 -0.018595 3 N 2.822487 1.813228 -0.031419 4 C 3.569372 0.704481 -0.014593 5 C 3.081638 -0.586472 0.009892 6 C 1.691964 -0.757074 0.022862 7 N 1.094527 -1.942428 0.058661 8 N 4.133386 -1.496215 0.023159 9 C 5.205770 -0.774640 0.015932 10 N 4.928221 0.586531 -0.017224 11 H 1.643855 -2.773500 0.025543 12 H 0.088507 -2.001792 0.036176 13 H 6.201025 -1.149174 0.037905 14 N -3.771888 1.602067 -0.009010 15 C -2.394948 1.608036 0.004606 16 O -1.739371 2.634098 -0.005557 17 N -1.843956 0.359243 0.018947 18 C -2.496692 -0.845235 -0.000736 19 O -1.868024 -1.899329 -0.001315 20 C -3.957722 -0.769210 -0.032123 21 C -4.737932 -2.062018 -0.059236 22 C -4.511008 0.438935 -0.033533 23 H -0.809536 0.332125 0.015482 24 H -5.572480 0.571582 -0.081099 25 H -4.038150 -2.884090 -0.017658 26 H -5.344288 -2.161576 -0.952679 27 H -5.392540 -2.135186 0.802975 28 H 5.575194 1.342955 -0.030239 29 H -4.218631 2.493472 -0.018905 30 H 0.845193 2.392991 -0.027480 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.2168503735 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:18:18 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:18:18 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1621 shell pairs There are 10981 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.03E-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 Fri Jul 19 10:18:18 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 -910.9154776390 1.59E-03 2 -910.9218604902 2.11E-04 3 -910.9222672311 8.02E-05 4 -910.9223173504 4.17E-05 5 -910.9223290555 9.02E-06 6 -910.9223301163 4.06E-06 7 -910.9223303731 1.28E-06 8 -910.9223303867 4.73E-07 9 -910.9223304039 1.84E-07 10 -910.9223304274 6.49E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.81 s wall 8.89 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:18:27 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.903124 2 C 0.374650 3 N -0.760517 4 C 0.831358 5 C 0.055350 6 C 0.937361 7 N -1.010415 8 N -0.672547 9 C 0.389492 10 N -0.980059 11 H 0.370749 12 H 0.408548 13 H 0.277874 14 N -1.016614 15 C 1.232065 16 O -0.646977 17 N -1.131236 18 C 0.994424 19 O -0.670274 20 C -0.310673 21 C -0.595742 22 C 0.258665 23 H 0.493397 24 H 0.286518 25 H 0.266742 26 H 0.218342 27 H 0.218077 28 H 0.390285 29 H 0.392612 30 H 0.301668 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0477 Y 0.0530 Z -0.1808 Tot 2.0564 Quadrupole Moments (Debye-Ang) XX -51.6815 XY -3.3780 YY -120.2458 XZ 0.4129 YZ 0.2452 ZZ -112.6636 Traceless Quadrupole Moments (Debye-Ang) QXX 129.5463 QYY -76.1465 QZZ -53.3998 QXY -10.1340 QXZ 1.2386 QYZ 0.7355 Octapole Moments (Debye-Ang^2) XXX 22.2861 XXY 65.5095 XYY -24.7626 YYY -24.2087 XXZ -2.0963 XYZ 0.6814 YYZ -0.0396 XZZ -6.8896 YZZ 2.5875 ZZZ 1.2623 Traceless Octapole Moments (Debye-Ang^2) XXX 418.5870 YYY -758.1253 ZZZ 26.7973 XXY 850.9782 XXZ -28.8239 XYY -343.3409 XYZ 10.2204 XZZ -75.2461 YYZ 2.0266 YZZ -92.8529 Hexadecapole Moments (Debye-Ang^3) XXXX -4836.1081 XXXY -43.6161 XXYY -1377.1842 XYYY -67.7131 YYYY -1476.1715 XXXZ 4.8083 XXYZ -0.7227 XYYZ -3.8095 YYYZ 4.0031 XXZZ -1284.4690 XYZZ -4.0466 YYZZ -259.6933 XZZZ -13.0466 YZZZ 3.2993 ZZZZ -106.8708 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56650.5780 XXXY 612.2185 XXXZ 1047.0261 XXYY -22227.7180 XXYZ -170.0914 XXZZ -34422.8600 XYYY -1917.9591 XYYZ -219.2824 XYZZ 1305.7405 XZZZ -827.7437 YYYY 14819.8091 YYYZ 137.7059 YYZZ 7407.9090 YZZZ 32.3854 ZZZZ 27014.9511 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:18:27 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000381 -0.0001263 0.0027579 0.0021118 0.0030094 -0.0017013 2 -0.0023967 -0.0009969 0.0006394 -0.0013714 -0.0011137 0.0004518 3 0.0001582 -0.0000170 -0.0001495 0.0009137 0.0006609 -0.0013178 7 8 9 10 11 12 1 -0.0004404 -0.0017280 -0.0048858 0.0014694 0.0000418 0.0001877 2 0.0006540 -0.0009508 0.0029416 0.0026479 0.0001613 0.0010968 3 0.0034972 -0.0016543 0.0009938 -0.0015695 -0.0013427 -0.0010476 13 14 15 16 17 18 1 -0.0001923 -0.0004813 0.0000133 0.0005673 -0.0021606 0.0010249 2 -0.0009008 -0.0001059 0.0002928 0.0005018 0.0004989 -0.0016790 3 0.0008466 0.0000037 0.0008206 -0.0009012 0.0010844 0.0004421 19 20 21 22 23 24 1 -0.0009229 0.0005372 0.0007212 -0.0002834 0.0013125 -0.0002133 2 0.0005775 0.0006704 0.0002957 0.0000208 -0.0007281 -0.0004400 3 -0.0003781 0.0003541 -0.0036409 0.0026766 -0.0009248 -0.0017589 25 26 27 28 29 30 1 0.0003158 -0.0015761 0.0001068 0.0001265 0.0003440 0.0000262 2 0.0000535 -0.0008875 0.0003714 0.0003928 -0.0003436 -0.0003541 3 0.0012116 0.0007932 0.0001996 -0.0000573 -0.0000002 0.0001034 Max gradient component = 4.886E-03 RMS gradient = 1.318E-03 Gradient time: CPU 7.82 s wall 7.91 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:18:35 2013 - ------------------------------------------------- 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 N 0.949833 0.355958 0.006813 2 C 1.524731 1.569306 -0.018595 3 N 2.822487 1.813228 -0.031419 4 C 3.569372 0.704481 -0.014593 5 C 3.081638 -0.586472 0.009892 6 C 1.691964 -0.757074 0.022862 7 N 1.094527 -1.942428 0.058661 8 N 4.133386 -1.496215 0.023159 9 C 5.205770 -0.774640 0.015932 10 N 4.928221 0.586531 -0.017224 11 H 1.643855 -2.773500 0.025543 12 H 0.088507 -2.001792 0.036176 13 H 6.201025 -1.149174 0.037905 14 N -3.771888 1.602067 -0.009010 15 C -2.394948 1.608036 0.004606 16 O -1.739371 2.634098 -0.005557 17 N -1.843956 0.359243 0.018947 18 C -2.496692 -0.845235 -0.000736 19 O -1.868024 -1.899329 -0.001315 20 C -3.957722 -0.769210 -0.032123 21 C -4.737932 -2.062018 -0.059236 22 C -4.511008 0.438935 -0.033533 23 H -0.809536 0.332125 0.015482 24 H -5.572480 0.571582 -0.081099 25 H -4.038150 -2.884090 -0.017658 26 H -5.344288 -2.161576 -0.952679 27 H -5.392540 -2.135186 0.802975 28 H 5.575194 1.342955 -0.030239 29 H -4.218631 2.493472 -0.018905 30 H 0.845193 2.392991 -0.027480 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922330427 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000301 0.000726 0.000993 0.001396 0.002706 0.003828 0.004128 0.005542 0.005994 0.008543 0.010240 0.010759 0.011755 0.012851 0.014290 0.015260 0.017735 0.019877 0.023689 0.024356 0.025350 0.026594 0.028430 0.028943 0.030227 0.032253 0.037985 0.040778 0.042822 0.046455 0.054347 0.069739 0.074896 0.076394 0.083807 0.097920 0.107353 0.118706 0.131921 0.145425 0.151578 0.157377 0.160938 0.175447 0.182136 0.191716 0.203212 0.210603 0.216544 0.221858 0.228245 0.238918 0.250927 0.272550 0.287890 0.312492 0.316285 0.321570 0.335331 0.351916 0.360420 0.363501 0.371764 0.384193 0.390853 0.399638 0.419146 0.427568 0.438044 0.445225 0.455100 0.458580 0.470050 0.472763 0.479002 0.515769 0.517096 0.527322 0.550990 0.554627 0.561147 0.580272 0.682842 0.857092 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00236644 Calculated Step too Large. Step scaled by 0.461989 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.005994 0.000300 NO Displacement 0.095133 0.001200 NO Energy change -0.000589 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.359238 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.938369 0.346881 -0.002485 2 C 1.507609 1.562442 -0.029204 3 N 2.805331 1.806423 -0.028745 4 C 3.556128 0.701625 0.005136 5 C 3.071068 -0.590020 0.038018 6 C 1.684055 -0.766078 0.031414 7 N 1.099805 -1.958813 0.034019 8 N 4.131313 -1.494898 0.065502 9 C 5.206585 -0.778402 0.028840 10 N 4.916850 0.579144 0.000416 11 H 1.657286 -2.783973 0.076610 12 H 0.093496 -2.030140 0.037348 13 H 6.203313 -1.156593 -0.019017 14 N -3.773614 1.610195 -0.002268 15 C -2.396375 1.624431 -0.011913 16 O -1.744443 2.651957 -0.044741 17 N -1.839434 0.380622 0.001198 18 C -2.485591 -0.826189 -0.005192 19 O -1.851800 -1.876957 -0.009984 20 C -3.950160 -0.760630 -0.014766 21 C -4.716036 -2.059785 -0.055845 22 C -4.508943 0.444264 -0.005944 23 H -0.806304 0.354124 -0.012967 24 H -5.576583 0.564204 -0.007436 25 H -3.998240 -2.871474 -0.049424 26 H -5.313776 -2.137551 -0.962175 27 H -5.410915 -2.185184 0.771754 28 H 5.560243 1.335768 -0.041174 29 H -4.227402 2.497858 -0.008797 30 H 0.826703 2.383817 -0.050627 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.9932309604 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:18:35 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:18:35 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1622 shell pairs There are 11000 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:18:36 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 -910.9208335191 1.26E-03 2 -910.9215019335 1.73E-04 3 -910.9218090249 5.89E-05 4 -910.9218492049 2.86E-05 5 -910.9218551045 8.15E-06 6 -910.9218559509 3.44E-06 7 -910.9218560663 1.04E-06 8 -910.9218560727 3.74E-07 9 -910.9218560775 1.48E-07 10 -910.9218560838 6.28E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.70 s wall 8.71 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:18:45 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905993 2 C 0.376198 3 N -0.762421 4 C 0.831261 5 C 0.053655 6 C 0.939031 7 N -1.010656 8 N -0.674242 9 C 0.392132 10 N -0.979424 11 H 0.371546 12 H 0.409978 13 H 0.278987 14 N -1.017185 15 C 1.233068 16 O -0.647331 17 N -1.133296 18 C 0.996366 19 O -0.671279 20 C -0.309608 21 C -0.595264 22 C 0.257881 23 H 0.496565 24 H 0.286437 25 H 0.266405 26 H 0.217679 27 H 0.216501 28 H 0.388410 29 H 0.392285 30 H 0.302311 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0258 Y -0.0135 Z -0.0306 Tot 2.0260 Quadrupole Moments (Debye-Ang) XX -51.6662 XY -3.4299 YY -120.1716 XZ -0.5107 YZ 0.0666 ZZ -112.7353 Traceless Quadrupole Moments (Debye-Ang) QXX 129.5745 QYY -75.9417 QZZ -53.6328 QXY -10.2898 QXZ -1.5322 QYZ 0.1999 Octapole Moments (Debye-Ang^2) XXX 22.0155 XXY 63.7364 XYY -24.3892 YYY -26.5821 XXZ -5.2933 XYZ -0.0784 YYZ 1.3361 XZZ -6.2777 YZZ 2.4711 ZZZ 0.3101 Traceless Octapole Moments (Debye-Ang^2) XXX 408.0947 YYY -755.3604 ZZZ 37.4748 XXY 837.1701 XXZ -68.4580 XYY -339.8838 XYZ -1.1767 XZZ -68.2109 YYZ 30.9832 YZZ -81.8096 Hexadecapole Moments (Debye-Ang^3) XXXX -4797.7456 XXXY -39.6707 XXYY -1371.8628 XYYY -56.1914 YYYY -1480.0608 XXXZ -41.4912 XXYZ 4.3299 XYYZ -7.6910 YYYZ 5.1666 XXZZ -1282.1193 XYZZ -1.2098 YYZZ -260.5325 XZZZ -18.4780 YZZZ 5.4424 ZZZZ -107.0196 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56967.5060 XXXY 202.8135 XXXZ -1311.8690 XXYY -22224.4045 XXYZ 237.1918 XXZZ -34743.1015 XYYY -1531.8599 XYYZ 207.3514 XYZZ 1329.0464 XZZZ 1104.5176 YYYY 14789.9721 YYYZ -109.8497 YYZZ 7434.4324 YZZZ -127.3421 ZZZZ 27308.6692 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:18:45 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0003126 -0.0024566 0.0013223 0.0003094 -0.0037529 -0.0011275 2 -0.0001362 0.0015048 -0.0016873 0.0025829 -0.0007754 0.0005891 3 -0.0000862 -0.0007849 -0.0001790 0.0008926 -0.0035133 0.0028081 7 8 9 10 11 12 1 0.0022495 0.0006803 0.0017292 -0.0004959 -0.0004959 -0.0004301 2 -0.0002200 0.0032210 0.0021112 -0.0028959 -0.0002611 -0.0000777 3 -0.0032658 0.0030784 0.0016829 0.0013336 0.0006580 0.0011527 13 14 15 16 17 18 1 0.0023004 0.0007223 0.0009187 0.0007303 -0.0005333 0.0024510 2 -0.0024670 -0.0011278 0.0004811 -0.0006563 0.0016568 -0.0007488 3 -0.0030947 -0.0006979 0.0021660 -0.0015238 0.0010191 0.0006705 19 20 21 22 23 24 1 -0.0006878 -0.0003963 0.0045244 0.0022168 -0.0001053 -0.0031376 2 0.0013184 0.0005642 0.0038586 0.0007239 0.0000957 -0.0014569 3 -0.0007121 -0.0018933 0.0041181 0.0001765 -0.0012001 0.0001405 25 26 27 28 29 30 1 0.0032141 -0.0038378 -0.0057458 -0.0008422 0.0000589 0.0003049 2 -0.0008681 -0.0002619 -0.0025152 -0.0009855 -0.0007183 -0.0008483 3 -0.0011363 0.0003909 -0.0019952 -0.0003824 -0.0000712 0.0002482 Max gradient component = 5.746E-03 RMS gradient = 1.862E-03 Gradient time: CPU 7.84 s wall 7.85 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:18:53 2013 - ------------------------------------------------- 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 N 0.938369 0.346881 -0.002485 2 C 1.507609 1.562442 -0.029204 3 N 2.805331 1.806423 -0.028745 4 C 3.556128 0.701625 0.005136 5 C 3.071068 -0.590020 0.038018 6 C 1.684055 -0.766078 0.031414 7 N 1.099805 -1.958813 0.034019 8 N 4.131313 -1.494898 0.065502 9 C 5.206585 -0.778402 0.028840 10 N 4.916850 0.579144 0.000416 11 H 1.657286 -2.783973 0.076610 12 H 0.093496 -2.030140 0.037348 13 H 6.203313 -1.156593 -0.019017 14 N -3.773614 1.610195 -0.002268 15 C -2.396375 1.624431 -0.011913 16 O -1.744443 2.651957 -0.044741 17 N -1.839434 0.380622 0.001198 18 C -2.485591 -0.826189 -0.005192 19 O -1.851800 -1.876957 -0.009984 20 C -3.950160 -0.760630 -0.014766 21 C -4.716036 -2.059785 -0.055845 22 C -4.508943 0.444264 -0.005944 23 H -0.806304 0.354124 -0.012967 24 H -5.576583 0.564204 -0.007436 25 H -3.998240 -2.871474 -0.049424 26 H -5.313776 -2.137551 -0.962175 27 H -5.410915 -2.185184 0.771754 28 H 5.560243 1.335768 -0.041174 29 H -4.227402 2.497858 -0.008797 30 H 0.826703 2.383817 -0.050627 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921856084 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000415 0.000775 0.001126 0.001680 0.002963 0.004121 0.005050 0.005464 0.008168 0.010228 0.010759 0.011498 0.012469 0.014149 0.014981 0.016585 0.017754 0.019766 0.023684 0.024335 0.025058 0.026467 0.028339 0.029091 0.030943 0.037913 0.038858 0.040765 0.043873 0.045851 0.052157 0.070031 0.074993 0.077641 0.085461 0.098617 0.118661 0.125177 0.131997 0.146989 0.150306 0.157585 0.161157 0.172219 0.183391 0.191777 0.205062 0.211430 0.216792 0.225197 0.234327 0.239546 0.256051 0.273361 0.288624 0.313126 0.315506 0.321832 0.343125 0.347954 0.360709 0.362893 0.371831 0.381312 0.389259 0.397394 0.416790 0.428445 0.437941 0.446347 0.455306 0.459148 0.470190 0.472858 0.478919 0.515935 0.517395 0.527395 0.550505 0.554927 0.561181 0.580852 0.681043 0.856846 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00241441 Calculated Step too Large. Step scaled by 0.678136 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.005499 0.000300 NO Displacement 0.081412 0.001200 NO Energy change 0.000474 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.443655 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.924809 0.310353 -0.014079 2 C 1.474118 1.533795 -0.039648 3 N 2.765723 1.792817 -0.041805 4 C 3.530904 0.696611 -0.015559 5 C 3.069971 -0.603016 0.016262 6 C 1.685373 -0.796473 0.018392 7 N 1.113098 -1.996274 0.046658 8 N 4.150414 -1.493206 0.043177 9 C 5.212920 -0.757743 0.033981 10 N 4.893454 0.594666 -0.012386 11 H 1.679389 -2.815943 0.077736 12 H 0.107623 -2.076508 0.017615 13 H 6.223236 -1.088700 0.084383 14 N -3.758394 1.621052 -0.010733 15 C -2.382312 1.626328 -0.020907 16 O -1.725786 2.651279 -0.006920 17 N -1.831335 0.379874 -0.038307 18 C -2.483529 -0.822833 -0.039370 19 O -1.849905 -1.875367 -0.030846 20 C -3.946958 -0.749835 -0.039484 21 C -4.720323 -2.045058 -0.053590 22 C -4.499516 0.458523 -0.015035 23 H -0.800255 0.345282 -0.022108 24 H -5.560612 0.593710 0.052821 25 H -4.011484 -2.861575 -0.044706 26 H -5.320690 -2.133187 -0.953877 27 H -5.382505 -2.143592 0.800591 28 H 5.525096 1.362425 -0.024008 29 H -4.207433 2.511598 0.018815 30 H 0.783446 2.348065 -0.059511 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1376.0038658404 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:18:53 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000244 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:18:53 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1627 shell pairs There are 11068 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.05E-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 Fri Jul 19 10:18:53 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 -910.9223332538 1.60E-03 2 -910.9214820992 2.12E-04 3 -910.9219030180 8.00E-05 4 -910.9219573870 4.09E-05 5 -910.9219697112 9.84E-06 6 -910.9219708131 4.35E-06 7 -910.9219710557 1.17E-06 8 -910.9219710905 4.55E-07 9 -910.9219710869 1.94E-07 10 -910.9219710549 7.63E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.78 s wall 8.80 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:19:02 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.909136 2 C 0.377580 3 N -0.762427 4 C 0.830640 5 C 0.049314 6 C 0.937540 7 N -1.009264 8 N -0.671905 9 C 0.393780 10 N -0.978636 11 H 0.371695 12 H 0.409933 13 H 0.279455 14 N -1.016845 15 C 1.234383 16 O -0.648777 17 N -1.134488 18 C 0.994744 19 O -0.671810 20 C -0.310476 21 C -0.596166 22 C 0.257408 23 H 0.500828 24 H 0.285989 25 H 0.266726 26 H 0.219359 27 H 0.216594 28 H 0.387361 29 H 0.392381 30 H 0.304221 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0080 Y 0.0266 Z 0.1420 Tot 2.0132 Quadrupole Moments (Debye-Ang) XX -52.0088 XY -3.2782 YY -119.9285 XZ -0.0837 YZ 0.0830 ZZ -112.6588 Traceless Quadrupole Moments (Debye-Ang) QXX 128.5698 QYY -75.1894 QZZ -53.3804 QXY -9.8345 QXZ -0.2510 QYZ 0.2489 Octapole Moments (Debye-Ang^2) XXX 23.9065 XXY 67.3903 XYY -24.5258 YYY -26.0778 XXZ 5.4927 XYZ -0.8698 YYZ 1.9698 XZZ -6.5164 YZZ 2.7038 ZZZ 3.5790 Traceless Octapole Moments (Debye-Ang^2) XXX 422.8182 YYY -787.3141 ZZZ -45.6887 XXY 878.8053 XXZ 49.2660 XYY -346.4795 XYZ -13.0467 XZZ -76.3387 YYZ -3.5774 YZZ -91.4912 Hexadecapole Moments (Debye-Ang^3) XXXX -4797.8819 XXXY -22.9038 XXYY -1366.6801 XYYY -48.8397 YYYY -1474.6949 XXXZ -18.6707 XXYZ 3.9056 XYYZ -6.0731 YYYZ 3.0827 XXZZ -1274.6845 XYZZ 1.9601 YYZZ -260.1375 XZZZ -18.3364 YZZZ 4.2846 ZZZZ -107.1038 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56110.4185 XXXY 735.3559 XXXZ -21.8154 XXYY -21938.0787 XXYZ 245.2650 XXZZ -34172.3397 XYYY -1987.9147 XYYZ 8.5288 XYZZ 1252.5588 XZZZ 13.2866 YYYY 14648.9957 YYYZ -170.7912 YYZZ 7289.0831 YZZZ -74.4738 ZZZZ 26883.2567 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:19:02 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0003583 -0.0012059 -0.0028788 -0.0029625 -0.0049567 0.0011713 2 0.0028890 0.0018264 -0.0013726 0.0026434 0.0010514 0.0000556 3 -0.0007591 0.0002556 0.0004603 0.0005239 0.0004569 0.0008196 7 8 9 10 11 12 1 0.0022716 0.0025505 0.0064856 -0.0018425 -0.0004073 -0.0006639 2 -0.0016681 0.0025029 -0.0042933 -0.0044123 -0.0003466 -0.0007322 3 0.0006058 -0.0016189 -0.0007775 -0.0017692 0.0002471 -0.0007209 13 14 15 16 17 18 1 0.0014058 0.0007947 0.0007285 -0.0001873 0.0026990 -0.0003890 2 0.0014713 -0.0008607 0.0009247 -0.0013716 -0.0002947 0.0009776 3 0.0020867 -0.0002660 -0.0001628 0.0005129 -0.0012759 0.0010386 19 20 21 22 23 24 1 0.0016242 -0.0007458 0.0011579 0.0003007 -0.0017905 -0.0008102 2 0.0003437 0.0000907 0.0017079 0.0003036 0.0011549 -0.0000925 3 0.0004184 -0.0004827 0.0024987 -0.0051311 0.0010640 0.0036881 25 26 27 28 29 30 1 0.0010894 -0.0005746 -0.0019304 -0.0005106 -0.0003520 0.0002872 2 -0.0001590 -0.0002427 -0.0009291 -0.0011380 0.0000434 -0.0000731 3 -0.0012494 -0.0002212 -0.0004877 0.0001077 0.0003114 -0.0001732 Max gradient component = 6.486E-03 RMS gradient = 1.752E-03 Gradient time: CPU 7.83 s wall 7.88 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:19:10 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 10 Coordinates (Angstroms) ATOM X Y Z 1 N 0.924809 0.310353 -0.014079 2 C 1.474118 1.533795 -0.039648 3 N 2.765723 1.792817 -0.041805 4 C 3.530904 0.696611 -0.015559 5 C 3.069971 -0.603016 0.016262 6 C 1.685373 -0.796473 0.018392 7 N 1.113098 -1.996274 0.046658 8 N 4.150414 -1.493206 0.043177 9 C 5.212920 -0.757743 0.033981 10 N 4.893454 0.594666 -0.012386 11 H 1.679389 -2.815943 0.077736 12 H 0.107623 -2.076508 0.017615 13 H 6.223236 -1.088700 0.084383 14 N -3.758394 1.621052 -0.010733 15 C -2.382312 1.626328 -0.020907 16 O -1.725786 2.651279 -0.006920 17 N -1.831335 0.379874 -0.038307 18 C -2.483529 -0.822833 -0.039370 19 O -1.849905 -1.875367 -0.030846 20 C -3.946958 -0.749835 -0.039484 21 C -4.720323 -2.045058 -0.053590 22 C -4.499516 0.458523 -0.015035 23 H -0.800255 0.345282 -0.022108 24 H -5.560612 0.593710 0.052821 25 H -4.011484 -2.861575 -0.044706 26 H -5.320690 -2.133187 -0.953877 27 H -5.382505 -2.143592 0.800591 28 H 5.525096 1.362425 -0.024008 29 H -4.207433 2.511598 0.018815 30 H 0.783446 2.348065 -0.059511 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921971055 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000440 0.000895 0.001156 0.002854 0.003606 0.004153 0.005400 0.006522 0.008471 0.010174 0.010758 0.011828 0.012951 0.014187 0.015287 0.017202 0.017741 0.019692 0.024101 0.024368 0.025994 0.026734 0.028759 0.029210 0.030783 0.035653 0.038306 0.040704 0.041494 0.045550 0.060656 0.069622 0.075361 0.080590 0.084173 0.098168 0.110124 0.118705 0.131960 0.138998 0.148837 0.157312 0.160988 0.175624 0.182192 0.191467 0.202799 0.210625 0.216943 0.223301 0.227885 0.238940 0.251279 0.276374 0.287878 0.312401 0.316405 0.321465 0.334888 0.352303 0.359470 0.363220 0.371749 0.384120 0.391035 0.400130 0.418722 0.427616 0.437947 0.447987 0.455635 0.458644 0.470100 0.472793 0.479522 0.515802 0.517098 0.527165 0.550875 0.554631 0.561150 0.579990 0.682588 0.857342 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00384838 Calculated Step too Large. Step scaled by 0.524410 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.007519 0.000300 NO Displacement 0.107156 0.001200 NO Energy change -0.000115 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.512955 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.936474 0.318809 -0.002360 2 C 1.489030 1.541278 -0.011300 3 N 2.778959 1.801713 -0.011946 4 C 3.541730 0.701763 0.000033 5 C 3.081635 -0.598149 0.012199 6 C 1.694455 -0.788386 0.008739 7 N 1.108837 -1.982241 0.022028 8 N 4.155494 -1.492686 0.021164 9 C 5.213067 -0.749841 0.013731 10 N 4.902538 0.607249 0.011066 11 H 1.671124 -2.805549 0.024903 12 H 0.103721 -2.056741 0.001893 13 H 6.220628 -1.075710 0.006214 14 N -3.751877 1.611045 -0.026537 15 C -2.377671 1.602783 -0.005517 16 O -1.718115 2.626235 0.016337 17 N -1.834557 0.350164 -0.000596 18 C -2.496649 -0.848726 -0.014474 19 O -1.869740 -1.906451 -0.004438 20 C -3.955094 -0.761554 -0.039590 21 C -4.750984 -2.045541 -0.042492 22 C -4.498212 0.452487 -0.049701 23 H -0.802668 0.315082 0.010530 24 H -5.551583 0.611777 -0.092640 25 H -4.072988 -2.878565 0.027849 26 H -5.330551 -2.157198 -0.946486 27 H -5.371596 -2.067125 0.841629 28 H 5.536312 1.375876 0.007202 29 H -4.191601 2.507478 -0.029684 30 H 0.798419 2.357794 -0.020203 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.2876911205 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:19:10 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000244 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:19:10 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1627 shell pairs There are 11056 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.05E-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 Fri Jul 19 10:19:11 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 -910.9156097048 1.37E-03 2 -910.9212878532 2.00E-04 3 -910.9217454537 7.06E-05 4 -910.9218134549 3.17E-05 5 -910.9218217790 1.04E-05 6 -910.9218232350 4.18E-06 7 -910.9218234752 1.40E-06 8 -910.9218235220 5.66E-07 9 -910.9218235271 2.18E-07 10 -910.9218235005 9.09E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.79 s wall 8.81 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:19:20 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.906214 2 C 0.376858 3 N -0.760263 4 C 0.829985 5 C 0.049636 6 C 0.935539 7 N -1.009281 8 N -0.669066 9 C 0.390809 10 N -0.978961 11 H 0.370720 12 H 0.408766 13 H 0.278395 14 N -1.016614 15 C 1.233971 16 O -0.649112 17 N -1.132216 18 C 0.992189 19 O -0.670895 20 C -0.313013 21 C -0.598155 22 C 0.258740 23 H 0.497666 24 H 0.285974 25 H 0.267377 26 H 0.220652 27 H 0.220227 28 H 0.389295 29 H 0.393047 30 H 0.303943 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0357 Y 0.1045 Z -0.1618 Tot 2.0448 Quadrupole Moments (Debye-Ang) XX -52.1009 XY -3.2666 YY -119.9570 XZ 0.4064 YZ -0.1130 ZZ -112.5216 Traceless Quadrupole Moments (Debye-Ang) QXX 128.2767 QYY -75.2915 QZZ -52.9852 QXY -9.7997 QXZ 1.2193 QYZ -0.3391 Octapole Moments (Debye-Ang^2) XXX 24.6322 XXY 69.7639 XYY -24.9092 YYY -22.9375 XXZ -2.4015 XYZ 0.9536 YYZ -0.0190 XZZ -7.4138 YZZ 2.8033 ZZZ 1.9514 Traceless Octapole Moments (Debye-Ang^2) XXX 438.7001 YYY -790.7299 ZZZ 33.4932 XXY 897.5702 XXZ -34.6153 XYY -350.5653 XYZ 14.3047 XZZ -88.1348 YYZ 1.1220 YZZ -106.8403 Hexadecapole Moments (Debye-Ang^3) XXXX -4848.5668 XXXY -30.9933 XXYY -1371.0000 XYYY -63.5666 YYYY -1468.8967 XXXZ -3.9828 XXYZ 0.0004 XYYZ -3.5699 YYYZ -0.9532 XXZZ -1275.8339 XYZZ -1.2110 YYZZ -258.9076 XZZZ -18.0649 YZZZ 0.9256 ZZZZ -106.5962 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 55366.6640 XXXY 1055.3919 XXXZ 734.5968 XXYY -21748.5489 XXYZ 14.3364 XXZZ -33618.1151 XYYY -2364.8056 XYYZ 9.4256 XYZZ 1309.4137 XZZZ -744.0224 YYYY 14538.3465 YYYZ -57.2112 YYZZ 7210.2024 YZZZ 42.8749 ZZZZ 26407.9127 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:19:20 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0003346 0.0026323 -0.0032733 -0.0017137 0.0022453 0.0021802 2 0.0015238 -0.0008422 0.0013470 -0.0019342 0.0015402 -0.0006540 3 -0.0000630 0.0005834 -0.0002192 -0.0018862 0.0006872 -0.0012207 7 8 9 10 11 12 1 -0.0020028 0.0004417 0.0013685 -0.0003284 0.0003763 0.0000992 2 -0.0004795 -0.0027759 -0.0044315 0.0014663 0.0000953 -0.0003912 3 0.0015113 0.0009586 -0.0009628 0.0020638 -0.0002163 -0.0008911 13 14 15 16 17 18 1 -0.0026676 -0.0003099 -0.0008414 -0.0012552 0.0018901 -0.0034042 2 0.0034850 0.0011369 -0.0002185 0.0000124 -0.0020163 0.0010225 3 -0.0006276 0.0010373 -0.0021397 0.0008972 0.0004881 -0.0007161 19 20 21 22 23 24 1 0.0020857 -0.0002816 -0.0059594 -0.0027354 -0.0008690 0.0037446 2 -0.0013409 -0.0006610 -0.0041452 -0.0009397 0.0004141 0.0019722 3 0.0003627 0.0025316 -0.0057257 0.0016351 0.0003080 -0.0014187 25 26 27 28 29 30 1 -0.0037530 0.0046110 0.0077274 0.0007878 -0.0002395 -0.0002210 2 0.0013499 -0.0002807 0.0030314 0.0006792 0.0009655 0.0010689 3 0.0014012 -0.0004160 0.0021821 0.0000759 0.0000354 -0.0002558 Max gradient component = 7.727E-03 RMS gradient = 2.085E-03 Gradient time: CPU 7.81 s wall 7.83 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:19:28 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 11 Coordinates (Angstroms) ATOM X Y Z 1 N 0.936474 0.318809 -0.002360 2 C 1.489030 1.541278 -0.011300 3 N 2.778959 1.801713 -0.011946 4 C 3.541730 0.701763 0.000033 5 C 3.081635 -0.598149 0.012199 6 C 1.694455 -0.788386 0.008739 7 N 1.108837 -1.982241 0.022028 8 N 4.155494 -1.492686 0.021164 9 C 5.213067 -0.749841 0.013731 10 N 4.902538 0.607249 0.011066 11 H 1.671124 -2.805549 0.024903 12 H 0.103721 -2.056741 0.001893 13 H 6.220628 -1.075710 0.006214 14 N -3.751877 1.611045 -0.026537 15 C -2.377671 1.602783 -0.005517 16 O -1.718115 2.626235 0.016337 17 N -1.834557 0.350164 -0.000596 18 C -2.496649 -0.848726 -0.014474 19 O -1.869740 -1.906451 -0.004438 20 C -3.955094 -0.761554 -0.039590 21 C -4.750984 -2.045541 -0.042492 22 C -4.498212 0.452487 -0.049701 23 H -0.802668 0.315082 0.010530 24 H -5.551583 0.611777 -0.092640 25 H -4.072988 -2.878565 0.027849 26 H -5.330551 -2.157198 -0.946486 27 H -5.371596 -2.067125 0.841629 28 H 5.536312 1.375876 0.007202 29 H -4.191601 2.507478 -0.029684 30 H 0.798419 2.357794 -0.020203 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921823500 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000434 0.000966 0.001180 0.002952 0.004112 0.004740 0.005370 0.008177 0.010157 0.010720 0.011481 0.012217 0.013873 0.014749 0.015955 0.017737 0.019333 0.019731 0.024127 0.024312 0.025823 0.026573 0.029077 0.029899 0.034191 0.038174 0.038509 0.040905 0.045156 0.048163 0.056428 0.070082 0.075282 0.079896 0.085739 0.098681 0.118677 0.130059 0.131986 0.147060 0.156086 0.158846 0.161178 0.172745 0.183771 0.192147 0.205584 0.211091 0.216322 0.224075 0.233863 0.240232 0.255730 0.268335 0.288927 0.312795 0.315576 0.321804 0.341494 0.350103 0.362644 0.363430 0.371762 0.381682 0.389678 0.398041 0.418125 0.428516 0.438053 0.443498 0.455296 0.458763 0.470293 0.472921 0.478785 0.515946 0.517514 0.527533 0.550737 0.554881 0.561191 0.581197 0.681944 0.856796 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00260044 Calculated Step too Large. Step scaled by 0.777611 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.005840 0.000300 NO Displacement 0.126340 0.001200 NO Energy change 0.000148 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.538056 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.957170 0.374978 0.000222 2 C 1.538309 1.586152 -0.008164 3 N 2.836799 1.824139 -0.017809 4 C 3.579129 0.711411 -0.016073 5 C 3.083530 -0.576353 -0.008900 6 C 1.693392 -0.741575 -0.003303 7 N 1.092113 -1.925600 0.000363 8 N 4.127786 -1.492174 -0.007010 9 C 5.205167 -0.776819 0.011124 10 N 4.937943 0.585944 -0.014906 11 H 1.647322 -2.753149 0.035305 12 H 0.087814 -1.996283 0.037230 13 H 6.188938 -1.174242 0.076421 14 N -3.770238 1.592939 -0.017601 15 C -2.394696 1.594267 -0.006537 16 O -1.740826 2.622060 -0.009224 17 N -1.844567 0.344963 0.005138 18 C -2.500995 -0.858030 0.001953 19 O -1.877830 -1.916140 0.009424 20 C -3.960572 -0.779813 -0.011218 21 C -4.752739 -2.066231 -0.038738 22 C -4.509906 0.430426 -0.026008 23 H -0.809411 0.321023 0.000945 24 H -5.569420 0.569396 -0.072965 25 H -4.072031 -2.902152 0.016199 26 H -5.314542 -2.145593 -0.962381 27 H -5.434330 -2.125099 0.801656 28 H 5.588788 1.339986 -0.004764 29 H -4.214715 2.485719 -0.034450 30 H 0.861156 2.412919 -0.008378 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1373.7269239193 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:19:28 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:19:28 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1620 shell pairs There are 10986 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.03E-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 Fri Jul 19 10:19:28 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 -910.9049038489 1.76E-03 2 -910.9214463828 2.25E-04 3 -910.9218172840 9.33E-05 4 -910.9218669569 3.81E-05 5 -910.9218778088 1.04E-05 6 -910.9218786259 3.81E-06 7 -910.9218788607 1.32E-06 8 -910.9218788609 5.26E-07 9 -910.9218788593 2.60E-07 10 -910.9218788865 9.12E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.79 s wall 8.89 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:19:37 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.901381 2 C 0.374920 3 N -0.760224 4 C 0.830511 5 C 0.055470 6 C 0.938207 7 N -1.010713 8 N -0.672616 9 C 0.388266 10 N -0.980014 11 H 0.370613 12 H 0.407905 13 H 0.278248 14 N -1.016824 15 C 1.232380 16 O -0.647406 17 N -1.130908 18 C 0.993451 19 O -0.669720 20 C -0.311375 21 C -0.595280 22 C 0.259362 23 H 0.491855 24 H 0.285891 25 H 0.266445 26 H 0.219525 27 H 0.217974 28 H 0.390764 29 H 0.393089 30 H 0.301586 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0219 Y 0.0515 Z 0.1121 Tot 2.0257 Quadrupole Moments (Debye-Ang) XX -51.6200 XY -3.5037 YY -120.3290 XZ 1.3933 YZ -0.4529 ZZ -112.5973 Traceless Quadrupole Moments (Debye-Ang) QXX 129.6862 QYY -76.4407 QZZ -53.2455 QXY -10.5112 QXZ 4.1800 QYZ -1.3588 Octapole Moments (Debye-Ang^2) XXX 23.0367 XXY 64.5338 XYY -24.4952 YYY -23.3183 XXZ 1.9345 XYZ -0.2839 YYZ 1.8807 XZZ -7.1246 YZZ 2.4708 ZZZ 2.7751 Traceless Octapole Moments (Debye-Ang^2) XXX 422.7977 YYY -742.9503 ZZZ -17.6862 XXY 836.9477 XXZ 9.2464 XYY -341.6785 XYZ -4.2586 XZZ -81.1192 YYZ 8.4398 YZZ -93.9974 Hexadecapole Moments (Debye-Ang^3) XXXX -4855.8892 XXXY -57.3967 XXYY -1379.5959 XYYY -78.4551 YYYY -1475.7245 XXXZ 31.5862 XXYZ -5.8963 XYYZ 1.5037 YYYZ -1.7657 XXZZ -1286.0652 XYZZ -7.1691 YYZZ -259.2751 XZZZ -5.7964 YZZZ 1.2875 ZZZZ -106.5047 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56479.2471 XXXY 409.2883 XXXZ 2088.3417 XXYY -22179.3546 XXYZ -519.1853 XXZZ -34299.8926 XYYY -1801.8461 XYYZ -251.5110 XYZZ 1392.5578 XZZZ -1836.8306 YYYY 14770.6054 YYYZ 114.3955 YYZZ 7408.7491 YZZZ 404.7898 ZZZZ 26891.1434 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:19:37 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0006576 0.0010902 0.0020688 0.0029874 0.0034054 -0.0003415 2 -0.0021362 -0.0011442 0.0008218 -0.0020811 -0.0007923 -0.0007578 3 0.0002800 0.0004386 0.0000662 0.0005915 0.0029782 0.0005780 7 8 9 10 11 12 1 -0.0026755 -0.0022918 -0.0040920 0.0013181 0.0004498 0.0005682 2 0.0023122 -0.0015734 0.0059240 0.0025054 0.0003698 -0.0001777 3 -0.0031823 -0.0044138 0.0001992 -0.0032967 0.0011468 0.0019164 13 14 15 16 17 18 1 -0.0017022 -0.0002710 -0.0009501 -0.0001210 -0.0028567 0.0003381 2 -0.0027958 0.0013426 -0.0021919 0.0015583 0.0005268 0.0004692 3 0.0031957 0.0003360 -0.0003291 -0.0000771 0.0009100 -0.0013705 19 20 21 22 23 24 1 -0.0015144 0.0004356 -0.0008848 0.0001723 0.0019324 0.0008648 2 -0.0008131 -0.0007007 -0.0018839 -0.0003556 -0.0011283 0.0001900 3 -0.0002627 0.0001685 0.0005986 0.0024402 -0.0006981 -0.0019468 25 26 27 28 29 30 1 -0.0011366 0.0014310 0.0009704 0.0004150 0.0002058 -0.0004733 2 -0.0003558 0.0013926 0.0002557 0.0010483 0.0000281 0.0001426 3 -0.0000678 -0.0006600 0.0006618 0.0001637 -0.0002313 -0.0001333 Max gradient component = 5.924E-03 RMS gradient = 1.670E-03 Gradient time: CPU 7.81 s wall 7.82 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:19:45 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 12 Coordinates (Angstroms) ATOM X Y Z 1 N 0.957170 0.374978 0.000222 2 C 1.538309 1.586152 -0.008164 3 N 2.836799 1.824139 -0.017809 4 C 3.579129 0.711411 -0.016073 5 C 3.083530 -0.576353 -0.008900 6 C 1.693392 -0.741575 -0.003303 7 N 1.092113 -1.925600 0.000363 8 N 4.127786 -1.492174 -0.007010 9 C 5.205167 -0.776819 0.011124 10 N 4.937943 0.585944 -0.014906 11 H 1.647322 -2.753149 0.035305 12 H 0.087814 -1.996283 0.037230 13 H 6.188938 -1.174242 0.076421 14 N -3.770238 1.592939 -0.017601 15 C -2.394696 1.594267 -0.006537 16 O -1.740826 2.622060 -0.009224 17 N -1.844567 0.344963 0.005138 18 C -2.500995 -0.858030 0.001953 19 O -1.877830 -1.916140 0.009424 20 C -3.960572 -0.779813 -0.011218 21 C -4.752739 -2.066231 -0.038738 22 C -4.509906 0.430426 -0.026008 23 H -0.809411 0.321023 0.000945 24 H -5.569420 0.569396 -0.072965 25 H -4.072031 -2.902152 0.016199 26 H -5.314542 -2.145593 -0.962381 27 H -5.434330 -2.125099 0.801656 28 H 5.588788 1.339986 -0.004764 29 H -4.214715 2.485719 -0.034450 30 H 0.861156 2.412919 -0.008378 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921878887 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000654 0.001116 0.001182 0.002953 0.004113 0.004892 0.007128 0.008359 0.010226 0.010716 0.011869 0.012359 0.013836 0.014840 0.015701 0.017744 0.019695 0.021143 0.024129 0.024780 0.026215 0.027295 0.029488 0.029911 0.033553 0.037883 0.038833 0.040726 0.043892 0.046420 0.063156 0.069808 0.075607 0.083368 0.091535 0.098997 0.118708 0.122695 0.131980 0.138837 0.148971 0.157398 0.161988 0.176061 0.182380 0.191438 0.203197 0.210632 0.216779 0.224358 0.228801 0.239560 0.251713 0.279122 0.288020 0.312556 0.316478 0.321486 0.336610 0.353415 0.359611 0.363125 0.371717 0.383991 0.391288 0.400759 0.419296 0.427805 0.437935 0.447445 0.456662 0.458698 0.470419 0.472977 0.480523 0.515992 0.517141 0.527100 0.550926 0.554702 0.561150 0.580078 0.682337 0.857543 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00366662 Calculated Step too Large. Step scaled by 0.469419 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.005972 0.000300 NO Displacement 0.128226 0.001200 NO Energy change -0.000055 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.332204 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.953304 0.364782 -0.009042 2 C 1.532617 1.576800 -0.027329 3 N 2.832530 1.817487 -0.022110 4 C 3.576939 0.707827 0.001086 5 C 3.081952 -0.580746 0.020346 6 C 1.692543 -0.748942 0.016728 7 N 1.097835 -1.935474 0.043516 8 N 4.129340 -1.492835 0.041189 9 C 5.207259 -0.778854 0.026898 10 N 4.936022 0.582503 0.006786 11 H 1.651953 -2.764166 0.042992 12 H 0.092688 -2.003249 0.021998 13 H 6.196176 -1.176478 0.019906 14 N -3.776959 1.600303 -0.021624 15 C -2.399321 1.609781 -0.021062 16 O -1.745658 2.637446 -0.011502 17 N -1.845481 0.362820 -0.030517 18 C -2.496409 -0.842392 -0.028198 19 O -1.869569 -1.897006 -0.018026 20 C -3.958678 -0.770923 -0.031608 21 C -4.737876 -2.064275 -0.043607 22 C -4.514014 0.435806 -0.022363 23 H -0.810145 0.337776 -0.016729 24 H -5.579500 0.556106 0.013966 25 H -4.035443 -2.886447 -0.001532 26 H -5.331941 -2.160576 -0.948902 27 H -5.435089 -2.147626 0.785599 28 H 5.585339 1.336460 -0.008931 29 H -4.226338 2.489956 -0.007860 30 H 0.854461 2.401205 -0.042517 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1373.6834350334 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:19:45 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:19:45 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1619 shell pairs There are 10973 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.03E-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 Fri Jul 19 10:19:45 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 -910.9186162762 1.15E-03 2 -910.9217451966 1.66E-04 3 -910.9220545869 5.49E-05 4 -910.9220993473 1.96E-05 5 -910.9221026565 8.03E-06 6 -910.9221034757 3.16E-06 7 -910.9221035469 9.52E-07 8 -910.9221035599 3.38E-07 9 -910.9221035782 1.54E-07 10 -910.9221035847 5.54E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.66 s wall 8.73 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:19:55 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.902566 2 C 0.373917 3 N -0.760883 4 C 0.831498 5 C 0.056540 6 C 0.939866 7 N -1.010942 8 N -0.674362 9 C 0.389488 10 N -0.980338 11 H 0.371322 12 H 0.408140 13 H 0.278391 14 N -1.016941 15 C 1.231776 16 O -0.646741 17 N -1.131540 18 C 0.995028 19 O -0.669899 20 C -0.309717 21 C -0.594743 22 C 0.258620 23 H 0.492603 24 H 0.286362 25 H 0.266106 26 H 0.218875 27 H 0.215912 28 H 0.390251 29 H 0.392577 30 H 0.301402 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0140 Y 0.0181 Z -0.0434 Tot 2.0145 Quadrupole Moments (Debye-Ang) XX -51.4864 XY -3.4708 YY -120.2829 XZ -0.3514 YZ 0.1987 ZZ -112.7367 Traceless Quadrupole Moments (Debye-Ang) QXX 130.0468 QYY -76.3427 QZZ -53.7041 QXY -10.4125 QXZ -1.0542 QYZ 0.5960 Octapole Moments (Debye-Ang^2) XXX 21.4669 XXY 63.6206 XYY -24.3310 YYY -25.1818 XXZ 0.4788 XYZ 0.1729 YYZ 0.7787 XZZ -6.5738 YZZ 2.5004 ZZZ 2.1772 Traceless Octapole Moments (Debye-Ang^2) XXX 406.9442 YYY -746.1799 ZZZ 1.7456 XXY 831.4911 XXZ -3.1224 XYY -336.6513 XYZ 2.5942 XZZ -70.2928 YYZ 1.3768 YZZ -85.3112 Hexadecapole Moments (Debye-Ang^3) XXXX -4829.6808 XXXY -47.1684 XXYY -1378.2738 XYYY -69.6077 YYYY -1478.1846 XXXZ -29.3066 XXYZ 4.1193 XYYZ -7.4526 YYYZ 3.4863 XXZZ -1288.9629 XYZZ -5.2394 YYZZ -260.0899 XZZZ -20.1321 YZZZ 4.1139 ZZZZ -106.8556 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57181.7227 XXXY 538.0186 XXXZ -517.0828 XXYY -22324.8800 XXYZ 258.4442 XXZZ -34856.8427 XYYY -1818.1144 XYYZ 70.8503 XYZZ 1280.0958 XZZZ 446.2325 YYYY 14855.5884 YYYZ -156.1934 YYZZ 7469.2916 YZZZ -102.2508 ZZZZ 27387.5511 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:19:55 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0003476 -0.0012791 0.0041864 0.0030401 0.0011369 -0.0020806 2 -0.0030052 -0.0005686 -0.0001502 -0.0002366 -0.0017347 0.0006504 3 0.0000921 -0.0006748 0.0001823 0.0004443 -0.0008051 -0.0011965 7 8 9 10 11 12 1 -0.0002808 -0.0018752 -0.0041414 0.0012822 0.0000475 0.0004053 2 0.0014906 0.0006829 0.0061625 0.0013286 0.0000498 0.0003482 3 0.0018388 0.0011958 0.0000061 0.0005738 -0.0006002 -0.0004958 13 14 15 16 17 18 1 0.0007228 -0.0001824 0.0001267 0.0011318 -0.0032423 0.0024620 2 -0.0036289 -0.0002392 -0.0006087 0.0010418 0.0011741 -0.0005338 3 -0.0008504 -0.0005019 0.0006718 0.0001800 -0.0014419 0.0007704 19 20 21 22 23 24 1 -0.0021936 0.0008857 0.0038413 0.0014471 0.0020479 -0.0019316 2 0.0007950 0.0002262 0.0020638 0.0008575 -0.0008206 -0.0017860 3 0.0002274 -0.0008329 0.0025056 -0.0029790 0.0008573 0.0021573 25 26 27 28 29 30 1 0.0020810 -0.0035823 -0.0044284 -0.0002053 0.0003541 -0.0001235 2 -0.0007073 0.0000727 -0.0017261 0.0002233 -0.0007119 -0.0007096 3 -0.0004591 0.0010483 -0.0021254 -0.0001016 0.0001283 0.0001849 Max gradient component = 6.163E-03 RMS gradient = 1.726E-03 Gradient time: CPU 7.79 s wall 7.89 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:20:03 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 13 Coordinates (Angstroms) ATOM X Y Z 1 N 0.953304 0.364782 -0.009042 2 C 1.532617 1.576800 -0.027329 3 N 2.832530 1.817487 -0.022110 4 C 3.576939 0.707827 0.001086 5 C 3.081952 -0.580746 0.020346 6 C 1.692543 -0.748942 0.016728 7 N 1.097835 -1.935474 0.043516 8 N 4.129340 -1.492835 0.041189 9 C 5.207259 -0.778854 0.026898 10 N 4.936022 0.582503 0.006786 11 H 1.651953 -2.764166 0.042992 12 H 0.092688 -2.003249 0.021998 13 H 6.196176 -1.176478 0.019906 14 N -3.776959 1.600303 -0.021624 15 C -2.399321 1.609781 -0.021062 16 O -1.745658 2.637446 -0.011502 17 N -1.845481 0.362820 -0.030517 18 C -2.496409 -0.842392 -0.028198 19 O -1.869569 -1.897006 -0.018026 20 C -3.958678 -0.770923 -0.031608 21 C -4.737876 -2.064275 -0.043607 22 C -4.514014 0.435806 -0.022363 23 H -0.810145 0.337776 -0.016729 24 H -5.579500 0.556106 0.013966 25 H -4.035443 -2.886447 -0.001532 26 H -5.331941 -2.160576 -0.948902 27 H -5.435089 -2.147626 0.785599 28 H 5.585339 1.336460 -0.008931 29 H -4.226338 2.489956 -0.007860 30 H 0.854461 2.401205 -0.042517 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922103585 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000930 0.001180 0.002571 0.003056 0.004113 0.005001 0.008151 0.009895 0.010629 0.010813 0.011863 0.012347 0.013928 0.014837 0.016337 0.017749 0.019655 0.021110 0.023952 0.025129 0.025850 0.027149 0.029717 0.030646 0.037633 0.038020 0.039292 0.043465 0.045833 0.051907 0.057573 0.070102 0.075276 0.081563 0.086514 0.098745 0.118680 0.128395 0.131852 0.144171 0.152814 0.157515 0.160691 0.175603 0.182960 0.192147 0.203290 0.210408 0.214908 0.219928 0.230325 0.239852 0.250746 0.266758 0.288592 0.312176 0.315763 0.321608 0.337637 0.351217 0.361725 0.363556 0.371709 0.382925 0.390171 0.398822 0.419142 0.428156 0.438112 0.440796 0.454745 0.458538 0.470357 0.472898 0.478692 0.515937 0.517385 0.527492 0.550789 0.554782 0.561204 0.580938 0.682373 0.856964 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00297785 Calculated Step too Large. Step scaled by 0.558753 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.007587 0.000300 NO Displacement 0.083557 0.001200 NO Energy change -0.000225 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.682858 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.920986 0.289595 0.004493 2 C 1.462880 1.516198 -0.002941 3 N 2.753292 1.784160 -0.004223 4 C 3.523887 0.692589 0.007390 5 C 3.073350 -0.611742 0.013386 6 C 1.688865 -0.812034 0.008994 7 N 1.121334 -2.013909 -0.003935 8 N 4.161605 -1.494804 0.027796 9 C 5.216009 -0.749567 0.017754 10 N 4.885678 0.602825 0.006523 11 H 1.683026 -2.836518 0.002115 12 H 0.114207 -2.081740 0.013351 13 H 6.237205 -1.050155 0.012477 14 N -3.754869 1.628728 -0.024072 15 C -2.376827 1.632731 -0.017896 16 O -1.714023 2.653275 -0.041999 17 N -1.830390 0.383316 0.005263 18 C -2.484520 -0.818435 0.005416 19 O -1.852717 -1.870739 0.009088 20 C -3.948384 -0.740322 -0.013419 21 C -4.718310 -2.037146 -0.029850 22 C -4.499789 0.468309 -0.026637 23 H -0.799494 0.341294 0.001748 24 H -5.563662 0.601017 -0.065867 25 H -4.001755 -2.846162 0.027789 26 H -5.295996 -2.157411 -0.942067 27 H -5.421710 -2.126778 0.792807 28 H 5.512491 1.374052 -0.005041 29 H -4.202157 2.520022 -0.041862 30 H 0.768326 2.326422 -0.009029 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1376.1504188464 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:20:03 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000246 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:20:03 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1626 shell pairs There are 11067 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.05E-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 Fri Jul 19 10:20:03 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 -910.9287110726 2.28E-03 2 -910.9211247089 2.68E-04 3 -910.9216520389 1.15E-04 4 -910.9217265557 4.75E-05 5 -910.9217441762 1.31E-05 6 -910.9217456503 5.13E-06 7 -910.9217460317 1.72E-06 8 -910.9217460686 7.33E-07 9 -910.9217460853 3.10E-07 10 -910.9217460845 1.13E-07 11 -910.9217461035 4.24E-08 Convergence criterion met --------------------------------------- SCF time: CPU 9.51 s wall 9.53 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:20:13 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.910441 2 C 0.376149 3 N -0.762278 4 C 0.832024 5 C 0.049121 6 C 0.936982 7 N -1.008496 8 N -0.671330 9 C 0.394172 10 N -0.978642 11 H 0.372198 12 H 0.408971 13 H 0.279006 14 N -1.016582 15 C 1.233806 16 O -0.648173 17 N -1.134507 18 C 0.994841 19 O -0.671237 20 C -0.310039 21 C -0.595992 22 C 0.256674 23 H 0.501749 24 H 0.286657 25 H 0.266578 26 H 0.218303 27 H 0.216515 28 H 0.387257 29 H 0.391917 30 H 0.304798 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0159 Y 0.0700 Z -0.0438 Tot 2.0176 Quadrupole Moments (Debye-Ang) XX -52.1496 XY -3.2198 YY -119.8208 XZ 0.3479 YZ 0.0684 ZZ -112.7247 Traceless Quadrupole Moments (Debye-Ang) QXX 128.2462 QYY -74.7673 QZZ -53.4789 QXY -9.6594 QXZ 1.0438 QYZ 0.2053 Octapole Moments (Debye-Ang^2) XXX 22.4840 XXY 69.3735 XYY -24.8820 YYY -25.8203 XXZ -2.9583 XYZ 0.4242 YYZ 0.8091 XZZ -6.2808 YZZ 2.9334 ZZZ 1.2003 Traceless Octapole Moments (Debye-Ang^2) XXX 415.3687 YYY -805.6840 ZZZ 26.5445 XXY 901.1431 XXZ -41.5274 XYY -347.1933 XYZ 6.3631 XZZ -68.1755 YYZ 14.9828 YZZ -95.4591 Hexadecapole Moments (Debye-Ang^3) XXXX -4792.2260 XXXY -7.6610 XXYY -1365.8993 XYYY -44.6055 YYYY -1472.5751 XXXZ -5.4655 XXYZ -0.6820 XYYZ -4.7974 YYYZ 4.0543 XXZZ -1275.6810 XYZZ 3.2685 YYZZ -260.2960 XZZZ -14.7090 YZZZ 3.3992 ZZZZ -106.5911 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56282.5316 XXXY 1400.5019 XXXZ 549.8527 XXYY -21956.2095 XXYZ -167.1950 XXZZ -34326.3221 XYYY -2478.6623 XYYZ -129.1461 XYZZ 1078.1604 XZZZ -420.7065 YYYY 14692.6493 YYYZ 138.9460 YYZZ 7263.5602 YZZZ 28.2490 ZZZZ 27062.7619 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:20:13 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0011377 -0.0019280 -0.0012702 -0.0036378 -0.0036155 -0.0011644 2 0.0020959 0.0011909 -0.0010657 0.0026224 0.0002325 0.0013566 3 0.0001204 -0.0003455 -0.0003549 0.0013956 -0.0022063 0.0017835 7 8 9 10 11 12 1 0.0049179 0.0026983 0.0038466 -0.0012885 -0.0007436 -0.0011399 2 -0.0032140 0.0022299 -0.0082246 -0.0022164 -0.0002400 0.0010264 3 -0.0022834 0.0017235 -0.0000286 -0.0000408 0.0001098 0.0010438 13 14 15 16 17 18 1 0.0023111 -0.0001858 0.0015050 0.0009553 0.0026062 0.0009080 2 0.0043219 -0.0022897 0.0037458 -0.0018089 -0.0006559 -0.0014508 3 -0.0005974 -0.0001697 0.0011217 -0.0010448 0.0003549 0.0009437 19 20 21 22 23 24 1 0.0009887 0.0002554 0.0030404 -0.0000248 -0.0016007 -0.0019439 2 0.0017401 0.0014220 0.0037310 0.0007304 0.0010377 -0.0007837 3 -0.0008338 -0.0017077 0.0022279 0.0024059 -0.0005756 -0.0016633 25 26 27 28 29 30 1 0.0025353 -0.0030269 -0.0038991 -0.0005325 -0.0001149 0.0006863 2 0.0000741 -0.0011113 -0.0021108 -0.0015304 -0.0003625 -0.0004930 3 -0.0005884 0.0013046 -0.0020240 -0.0001435 -0.0000284 0.0001009 Max gradient component = 8.225E-03 RMS gradient = 2.037E-03 Gradient time: CPU 7.83 s wall 7.89 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:20:21 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 14 Coordinates (Angstroms) ATOM X Y Z 1 N 0.920986 0.289595 0.004493 2 C 1.462880 1.516198 -0.002941 3 N 2.753292 1.784160 -0.004223 4 C 3.523887 0.692589 0.007390 5 C 3.073350 -0.611742 0.013386 6 C 1.688865 -0.812034 0.008994 7 N 1.121334 -2.013909 -0.003935 8 N 4.161605 -1.494804 0.027796 9 C 5.216009 -0.749567 0.017754 10 N 4.885678 0.602825 0.006523 11 H 1.683026 -2.836518 0.002115 12 H 0.114207 -2.081740 0.013351 13 H 6.237205 -1.050155 0.012477 14 N -3.754869 1.628728 -0.024072 15 C -2.376827 1.632731 -0.017896 16 O -1.714023 2.653275 -0.041999 17 N -1.830390 0.383316 0.005263 18 C -2.484520 -0.818435 0.005416 19 O -1.852717 -1.870739 0.009088 20 C -3.948384 -0.740322 -0.013419 21 C -4.718310 -2.037146 -0.029850 22 C -4.499789 0.468309 -0.026637 23 H -0.799494 0.341294 0.001748 24 H -5.563662 0.601017 -0.065867 25 H -4.001755 -2.846162 0.027789 26 H -5.295996 -2.157411 -0.942067 27 H -5.421710 -2.126778 0.792807 28 H 5.512491 1.374052 -0.005041 29 H -4.202157 2.520022 -0.041862 30 H 0.768326 2.326422 -0.009029 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.921746103 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000960 0.001182 0.002914 0.004105 0.004834 0.007594 0.008397 0.010359 0.010703 0.011858 0.012306 0.012575 0.013975 0.014831 0.017376 0.017778 0.019900 0.021401 0.024670 0.025210 0.026737 0.029263 0.029768 0.031530 0.037194 0.037739 0.039667 0.042533 0.045665 0.047217 0.064902 0.070954 0.076393 0.083349 0.096064 0.100208 0.118690 0.121940 0.131960 0.144061 0.149014 0.157418 0.163483 0.175769 0.183180 0.191983 0.204157 0.210453 0.216910 0.228398 0.229015 0.240218 0.252414 0.284545 0.292376 0.313567 0.317668 0.321717 0.337373 0.355282 0.358991 0.363034 0.371710 0.382855 0.391524 0.400426 0.418872 0.428084 0.437939 0.448859 0.458328 0.461170 0.471068 0.473279 0.482690 0.515917 0.517185 0.527152 0.550554 0.554759 0.561182 0.580196 0.681322 0.857210 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00254603 Step Taken. Stepsize is 0.263468 Maximum Tolerance Cnvgd? Gradient 0.006922 0.000300 NO Displacement 0.081095 0.001200 NO Energy change 0.000357 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.484873 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.940586 0.345514 0.003090 2 C 1.502629 1.563737 0.003979 3 N 2.795844 1.811058 0.006101 4 C 3.550803 0.706337 0.009447 5 C 3.076736 -0.588527 0.011383 6 C 1.689857 -0.768338 0.008845 7 N 1.099538 -1.959339 0.008673 8 N 4.143684 -1.490731 0.014149 9 C 5.212319 -0.763074 0.017027 10 N 4.912027 0.594305 0.014186 11 H 1.656555 -2.786235 0.011793 12 H 0.094158 -2.029991 -0.002213 13 H 6.213035 -1.118614 0.016830 14 N -3.754790 1.603800 -0.032115 15 C -2.380439 1.598044 -0.031871 16 O -1.721355 2.621583 -0.039929 17 N -1.836218 0.347729 -0.020091 18 C -2.497214 -0.852412 -0.025807 19 O -1.871265 -1.910302 -0.019481 20 C -3.958177 -0.767460 -0.031219 21 C -4.748290 -2.054275 -0.031495 22 C -4.501992 0.445585 -0.031059 23 H -0.804523 0.314789 -0.023026 24 H -5.559078 0.602518 -0.014550 25 H -4.062284 -2.882164 0.057723 26 H -5.296122 -2.176304 -0.957362 27 H -5.411155 -2.081000 0.824143 28 H 5.551298 1.357144 0.013596 29 H -4.196131 2.499045 -0.033507 30 H 0.818502 2.384647 0.000310 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.0884940231 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:20:21 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000244 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:20:21 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1626 shell pairs There are 11049 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:20:21 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 -910.9146090079 1.39E-03 2 -910.9220880468 1.72E-04 3 -910.9223188252 7.09E-05 4 -910.9223495348 3.09E-05 5 -910.9223571429 8.63E-06 6 -910.9223578531 3.51E-06 7 -910.9223580683 1.20E-06 8 -910.9223580660 5.43E-07 9 -910.9223580439 2.12E-07 10 -910.9223580780 7.79E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.71 s wall 8.73 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:20:30 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905065 2 C 0.378320 3 N -0.762008 4 C 0.829896 5 C 0.051673 6 C 0.934769 7 N -1.010115 8 N -0.671150 9 C 0.391759 10 N -0.979209 11 H 0.371294 12 H 0.408584 13 H 0.279147 14 N -1.017015 15 C 1.234920 16 O -0.648720 17 N -1.132305 18 C 0.992494 19 O -0.670596 20 C -0.312100 21 C -0.596679 22 C 0.258633 23 H 0.496223 24 H 0.285963 25 H 0.266934 26 H 0.221373 27 H 0.217638 28 H 0.388519 29 H 0.392904 30 H 0.303921 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0402 Y 0.0767 Z 0.0029 Tot 2.0416 Quadrupole Moments (Debye-Ang) XX -51.9662 XY -3.5118 YY -120.0572 XZ 0.1088 YZ 0.0918 ZZ -112.5517 Traceless Quadrupole Moments (Debye-Ang) QXX 128.6766 QYY -75.5965 QZZ -53.0800 QXY -10.5355 QXZ 0.3263 QYZ 0.2753 Octapole Moments (Debye-Ang^2) XXX 25.4537 XXY 67.0756 XYY -24.8012 YYY -22.9796 XXZ 1.0405 XYZ 0.0736 YYZ 1.4051 XZZ -7.2451 YZZ 2.6212 ZZZ 2.6709 Traceless Octapole Moments (Debye-Ang^2) XXX 441.1390 YYY -765.1483 ZZZ -5.9851 XXY 865.9821 XXZ 0.2584 XYY -352.2403 XYZ 1.1040 XZZ -88.8987 YYZ 5.7267 YZZ -100.8338 Hexadecapole Moments (Debye-Ang^3) XXXX -4839.5255 XXXY -49.0548 XXYY -1373.0153 XYYY -70.2311 YYYY -1470.9124 XXXZ -16.0127 XXYZ 0.7196 XYYZ -6.5465 YYYZ 2.1914 XXZZ -1278.2501 XYZZ -3.2103 YYZZ -258.9442 XZZZ -19.9901 YZZZ 2.0716 ZZZZ -106.5983 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 55883.9092 XXXY 361.5753 XXXZ 233.3854 XXYY -21974.0312 XXYZ 1.8942 XXZZ -33909.8780 XYYY -1861.9413 XYYZ -49.1394 XYZZ 1500.3660 XZZZ -184.2461 YYYY 14675.5676 YYYZ 9.0991 YYZZ 7298.4636 YZZZ -10.9933 ZZZZ 26611.4145 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:20:30 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005253 0.0012343 -0.0034367 -0.0014052 -0.0018367 0.0018800 2 0.0029057 0.0009755 -0.0004191 0.0002032 0.0014411 -0.0013334 3 0.0000299 0.0003935 -0.0001928 -0.0005026 0.0000788 0.0004812 7 8 9 10 11 12 1 -0.0008317 0.0010807 0.0044148 -0.0011629 0.0000442 0.0002432 2 -0.0005165 0.0001742 -0.0014831 -0.0020588 -0.0001844 0.0001223 3 0.0002037 -0.0004020 0.0005226 0.0001866 0.0000068 -0.0002799 13 14 15 16 17 18 1 -0.0008710 0.0005056 -0.0005488 -0.0010954 0.0014187 -0.0014877 2 0.0004039 0.0006797 -0.0009838 -0.0005859 0.0009194 0.0002482 3 -0.0001908 0.0001580 -0.0002625 -0.0001654 0.0018891 -0.0003803 19 20 21 22 23 24 1 0.0013047 -0.0012179 -0.0043619 -0.0009161 -0.0010794 0.0016094 2 -0.0014057 -0.0001690 -0.0019800 -0.0012372 -0.0006348 0.0018390 3 0.0002235 0.0013220 -0.0025571 -0.0017684 -0.0011731 0.0010905 25 26 27 28 29 30 1 -0.0018423 0.0035992 0.0045552 0.0000042 -0.0002627 -0.0000629 2 0.0002851 0.0000207 0.0017618 -0.0000635 0.0005460 0.0005296 3 0.0001256 -0.0016076 0.0027174 -0.0000377 0.0000356 0.0000552 Max gradient component = 4.555E-03 RMS gradient = 1.427E-03 Gradient time: CPU 7.86 s wall 7.95 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:20:38 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 15 Coordinates (Angstroms) ATOM X Y Z 1 N 0.940586 0.345514 0.003090 2 C 1.502629 1.563737 0.003979 3 N 2.795844 1.811058 0.006101 4 C 3.550803 0.706337 0.009447 5 C 3.076736 -0.588527 0.011383 6 C 1.689857 -0.768338 0.008845 7 N 1.099538 -1.959339 0.008673 8 N 4.143684 -1.490731 0.014149 9 C 5.212319 -0.763074 0.017027 10 N 4.912027 0.594305 0.014186 11 H 1.656555 -2.786235 0.011793 12 H 0.094158 -2.029991 -0.002213 13 H 6.213035 -1.118614 0.016830 14 N -3.754790 1.603800 -0.032115 15 C -2.380439 1.598044 -0.031871 16 O -1.721355 2.621583 -0.039929 17 N -1.836218 0.347729 -0.020091 18 C -2.497214 -0.852412 -0.025807 19 O -1.871265 -1.910302 -0.019481 20 C -3.958177 -0.767460 -0.031219 21 C -4.748290 -2.054275 -0.031495 22 C -4.501992 0.445585 -0.031059 23 H -0.804523 0.314789 -0.023026 24 H -5.559078 0.602518 -0.014550 25 H -4.062284 -2.882164 0.057723 26 H -5.296122 -2.176304 -0.957362 27 H -5.411155 -2.081000 0.824143 28 H 5.551298 1.357144 0.013596 29 H -4.196131 2.499045 -0.033507 30 H 0.818502 2.384647 0.000310 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922358078 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000978 0.001179 0.002947 0.004122 0.004841 0.008115 0.008899 0.010493 0.010713 0.011865 0.012331 0.012710 0.014013 0.014845 0.017567 0.017901 0.019936 0.021304 0.024618 0.025210 0.026687 0.029160 0.029839 0.032414 0.037415 0.038008 0.039465 0.045546 0.046185 0.054010 0.064669 0.072781 0.081469 0.082357 0.091720 0.099139 0.118714 0.129624 0.131876 0.148141 0.156770 0.157516 0.163156 0.175821 0.183397 0.194178 0.203431 0.211816 0.216227 0.223305 0.229180 0.240166 0.250888 0.272073 0.291028 0.313476 0.315799 0.321698 0.336975 0.351263 0.360741 0.363131 0.371729 0.382520 0.390249 0.398639 0.418590 0.428057 0.438034 0.442572 0.457275 0.458525 0.470465 0.472962 0.479472 0.515945 0.517454 0.527513 0.550659 0.554754 0.561186 0.580766 0.682081 0.856933 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00124878 Step Taken. Stepsize is 0.275119 Maximum Tolerance Cnvgd? Gradient 0.005679 0.000300 NO Displacement 0.093821 0.001200 NO Energy change -0.000612 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.373994 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.947358 0.344466 -0.023290 2 C 1.517742 1.560438 -0.033140 3 N 2.814160 1.810102 -0.022683 4 C 3.565396 0.703773 -0.007705 5 C 3.082432 -0.589030 0.003629 6 C 1.693480 -0.766180 -0.003642 7 N 1.103916 -1.956911 0.013542 8 N 4.137311 -1.495334 0.017821 9 C 5.207491 -0.769759 0.018854 10 N 4.925086 0.590301 0.004148 11 H 1.666839 -2.779489 0.039942 12 H 0.099042 -2.037050 0.002515 13 H 6.201373 -1.146375 0.039271 14 N -3.774748 1.606231 -0.017727 15 C -2.398836 1.614286 0.004730 16 O -1.749131 2.643651 0.045386 17 N -1.843168 0.367828 -0.012301 18 C -2.493257 -0.836994 -0.009201 19 O -1.862313 -1.890426 0.004555 20 C -3.953550 -0.767129 -0.024613 21 C -4.736811 -2.058264 -0.038287 22 C -4.509033 0.440423 -0.033409 23 H -0.809737 0.345715 0.015935 24 H -5.571155 0.564601 -0.072880 25 H -4.049720 -2.882982 0.076389 26 H -5.273572 -2.181774 -0.971973 27 H -5.457934 -2.095685 0.770017 28 H 5.569202 1.349830 0.004676 29 H -4.224238 2.496650 -0.014097 30 H 0.834909 2.382157 -0.048914 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.1101310074 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:20:39 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:20:39 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1623 shell pairs There are 11001 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:20:39 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 -910.9115847099 1.33E-03 2 -910.9220848377 1.76E-04 3 -910.9223658849 6.39E-05 4 -910.9223994635 3.04E-05 5 -910.9224059438 7.98E-06 6 -910.9224064239 3.44E-06 7 -910.9224065997 1.16E-06 8 -910.9224065957 4.18E-07 9 -910.9224066025 1.83E-07 10 -910.9224066640 7.43E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.73 s wall 8.94 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:20:48 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.903004 2 C 0.374053 3 N -0.759911 4 C 0.830885 5 C 0.053336 6 C 0.939671 7 N -1.010609 8 N -0.672443 9 C 0.389563 10 N -0.980057 11 H 0.370560 12 H 0.409442 13 H 0.278174 14 N -1.017233 15 C 1.231669 16 O -0.647586 17 N -1.131355 18 C 0.994842 19 O -0.670610 20 C -0.311130 21 C -0.594704 22 C 0.259053 23 H 0.494204 24 H 0.286152 25 H 0.265815 26 H 0.220434 27 H 0.216277 28 H 0.390411 29 H 0.392943 30 H 0.301157 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0236 Y 0.0195 Z -0.0536 Tot 2.0244 Quadrupole Moments (Debye-Ang) XX -51.5862 XY -3.2424 YY -120.1956 XZ 0.6723 YZ -0.3747 ZZ -112.6561 Traceless Quadrupole Moments (Debye-Ang) QXX 129.6794 QYY -76.1490 QZZ -53.5304 QXY -9.7273 QXZ 2.0168 QYZ -1.1242 Octapole Moments (Debye-Ang^2) XXX 21.6947 XXY 65.4877 XYY -24.3268 YYY -25.4474 XXZ 0.0368 XYZ 0.5025 YYZ 0.1009 XZZ -6.8025 YZZ 2.4913 ZZZ 2.0830 Traceless Octapole Moments (Debye-Ang^2) XXX 410.3316 YYY -764.4959 ZZZ 11.2585 XXY 854.7212 XXZ -6.1103 XYY -336.5976 XYZ 7.5375 XZZ -73.7340 YYZ -5.1482 YZZ -90.2253 Hexadecapole Moments (Debye-Ang^3) XXXX -4833.3276 XXXY -36.0488 XXYY -1375.8282 XYYY -61.5869 YYYY -1477.8866 XXXZ 7.8888 XXYZ -1.3882 XYYZ -0.5661 YYYZ -4.4514 XXZZ -1284.4420 XYZZ -2.5267 YYZZ -259.9220 XZZZ -10.0792 YZZZ 0.7313 ZZZZ -106.6492 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56600.1720 XXXY 722.1777 XXXZ 952.3658 XXYY -22128.1857 XXYZ -58.1656 XXZZ -34471.9863 XYYY -1959.3133 XYYZ -18.0929 XYZZ 1237.1357 XZZZ -934.2730 YYYY 14724.9901 YYYZ -204.6171 YYZZ 7403.1956 YZZZ 262.7826 ZZZZ 27068.7907 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:20:48 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000339 0.0000798 0.0022214 0.0020104 0.0028105 0.0002610 2 -0.0025606 -0.0011493 0.0009667 -0.0013165 -0.0007906 0.0005652 3 -0.0008158 0.0000010 0.0007993 -0.0008282 0.0012035 -0.0006572 7 8 9 10 11 12 1 -0.0020233 -0.0015832 -0.0038244 0.0011926 0.0002992 0.0000662 2 0.0015686 -0.0014151 0.0037475 0.0020372 0.0001926 -0.0014425 3 0.0002879 -0.0005092 -0.0009031 0.0000960 0.0002947 -0.0003229 13 14 15 16 17 18 1 -0.0008813 0.0002763 -0.0000622 -0.0002512 -0.0013523 -0.0004191 2 -0.0014645 0.0007253 -0.0011207 0.0010202 -0.0016218 0.0017319 3 0.0006264 0.0003047 -0.0011221 0.0014208 -0.0037139 0.0005929 19 20 21 22 23 24 1 -0.0003659 0.0006744 0.0007427 0.0003135 0.0007638 0.0003062 2 0.0001685 -0.0010649 -0.0008785 0.0010483 0.0009125 -0.0012025 3 0.0001506 -0.0007339 0.0002353 0.0023848 0.0028303 -0.0017120 25 26 27 28 29 30 1 -0.0002988 -0.0007413 -0.0004473 0.0003292 0.0001607 -0.0002237 2 0.0001922 0.0008221 -0.0003706 0.0007493 -0.0000252 -0.0000249 3 0.0003824 0.0009051 -0.0007507 0.0001013 -0.0000680 -0.0004799 Max gradient component = 3.824E-03 RMS gradient = 1.253E-03 Gradient time: CPU 7.80 s wall 7.81 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:20:56 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 16 Coordinates (Angstroms) ATOM X Y Z 1 N 0.947358 0.344466 -0.023290 2 C 1.517742 1.560438 -0.033140 3 N 2.814160 1.810102 -0.022683 4 C 3.565396 0.703773 -0.007705 5 C 3.082432 -0.589030 0.003629 6 C 1.693480 -0.766180 -0.003642 7 N 1.103916 -1.956911 0.013542 8 N 4.137311 -1.495334 0.017821 9 C 5.207491 -0.769759 0.018854 10 N 4.925086 0.590301 0.004148 11 H 1.666839 -2.779489 0.039942 12 H 0.099042 -2.037050 0.002515 13 H 6.201373 -1.146375 0.039271 14 N -3.774748 1.606231 -0.017727 15 C -2.398836 1.614286 0.004730 16 O -1.749131 2.643651 0.045386 17 N -1.843168 0.367828 -0.012301 18 C -2.493257 -0.836994 -0.009201 19 O -1.862313 -1.890426 0.004555 20 C -3.953550 -0.767129 -0.024613 21 C -4.736811 -2.058264 -0.038287 22 C -4.509033 0.440423 -0.033409 23 H -0.809737 0.345715 0.015935 24 H -5.571155 0.564601 -0.072880 25 H -4.049720 -2.882982 0.076389 26 H -5.273572 -2.181774 -0.971973 27 H -5.457934 -2.095685 0.770017 28 H 5.569202 1.349830 0.004676 29 H -4.224238 2.496650 -0.014097 30 H 0.834909 2.382157 -0.048914 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922406664 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000981 0.001298 0.003832 0.004435 0.004881 0.008272 0.009722 0.010683 0.010925 0.011928 0.012324 0.012714 0.014055 0.014835 0.017602 0.018282 0.019925 0.021432 0.024605 0.025210 0.026739 0.029265 0.029853 0.032545 0.037184 0.037814 0.039616 0.045526 0.046502 0.053843 0.064574 0.071974 0.079949 0.085816 0.094632 0.099464 0.118705 0.126695 0.132068 0.145788 0.149348 0.157480 0.163306 0.179289 0.182912 0.191941 0.203996 0.214253 0.216902 0.228116 0.229081 0.240094 0.252642 0.284755 0.289660 0.313251 0.317316 0.321597 0.337151 0.356076 0.358898 0.363899 0.371671 0.384263 0.391372 0.400295 0.419616 0.427906 0.437950 0.451191 0.457215 0.459703 0.470885 0.473082 0.481036 0.516009 0.517218 0.527276 0.550361 0.554765 0.561199 0.580774 0.681370 0.857348 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00099119 Calculated Step too Large. Step scaled by 0.860246 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.004956 0.000300 NO Displacement 0.106021 0.001200 NO Energy change -0.000049 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.364753 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.941995 0.328438 0.005430 2 C 1.504828 1.547592 0.003819 3 N 2.799875 1.804121 0.002337 4 C 3.556852 0.702186 0.007590 5 C 3.083058 -0.594240 0.008469 6 C 1.694830 -0.777894 0.005334 7 N 1.109675 -1.970083 0.005308 8 N 4.145718 -1.493948 0.014192 9 C 5.210201 -0.761091 0.017314 10 N 4.916673 0.597893 0.011366 11 H 1.669236 -2.794755 -0.005860 12 H 0.104019 -2.040561 0.007737 13 H 6.212468 -1.115978 0.021742 14 N -3.767178 1.611260 -0.023523 15 C -2.389956 1.615741 -0.032747 16 O -1.733239 2.641120 -0.056397 17 N -1.839638 0.366239 -0.018779 18 C -2.493608 -0.837339 -0.021852 19 O -1.866917 -1.892788 -0.019385 20 C -3.954611 -0.760365 -0.019443 21 C -4.737147 -2.051461 -0.028050 22 C -4.506840 0.448351 -0.015323 23 H -0.805684 0.336608 -0.028692 24 H -5.569349 0.579109 0.002431 25 H -4.048742 -2.872019 0.112269 26 H -5.253765 -2.194518 -0.971111 27 H -5.484380 -2.083919 0.756928 28 H 5.556147 1.360868 0.011138 29 H -4.213902 2.502890 -0.028392 30 H 0.817919 2.365613 0.003698 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.5074065787 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:20:56 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:20:56 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1625 shell pairs There are 11021 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.03E-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 Fri Jul 19 10:20:56 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 -910.9203178216 1.48E-03 2 -910.9222070147 1.92E-04 3 -910.9225740322 6.35E-05 4 -910.9226178378 3.07E-05 5 -910.9226230673 7.15E-06 6 -910.9226236994 3.13E-06 7 -910.9226237593 9.28E-07 8 -910.9226237994 4.07E-07 9 -910.9226237988 1.42E-07 10 -910.9226237545 5.16E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.72 s wall 8.84 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:21:05 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905378 2 C 0.373832 3 N -0.760207 4 C 0.831656 5 C 0.053393 6 C 0.939865 7 N -1.010175 8 N -0.672063 9 C 0.390063 10 N -0.979798 11 H 0.371179 12 H 0.408411 13 H 0.277907 14 N -1.016785 15 C 1.231865 16 O -0.647616 17 N -1.131703 18 C 0.994100 19 O -0.669878 20 C -0.311099 21 C -0.593804 22 C 0.258085 23 H 0.495781 24 H 0.286261 25 H 0.265322 26 H 0.221154 27 H 0.214696 28 H 0.390052 29 H 0.392565 30 H 0.302319 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0106 Y 0.0590 Z 0.0215 Tot 2.0116 Quadrupole Moments (Debye-Ang) XX -51.7856 XY -3.2658 YY -120.1051 XZ 0.0763 YZ 0.2366 ZZ -112.6880 Traceless Quadrupole Moments (Debye-Ang) QXX 129.2219 QYY -75.7365 QZZ -53.4853 QXY -9.7975 QXZ 0.2290 QYZ 0.7097 Octapole Moments (Debye-Ang^2) XXX 21.6264 XXY 67.1854 XYY -24.5358 YYY -24.8544 XXZ 1.2628 XYZ 0.0987 YYZ 1.7350 XZZ -6.6213 YZZ 2.6614 ZZZ 2.3315 Traceless Octapole Moments (Debye-Ang^2) XXX 410.1726 YYY -777.7473 ZZZ -12.9911 XXY 872.8039 XXZ 2.9543 XYY -339.4446 XYZ 1.4803 XZZ -70.7281 YYZ 10.0368 YZZ -95.0566 Hexadecapole Moments (Debye-Ang^3) XXXX -4828.8397 XXXY -27.8325 XXYY -1373.5965 XYYY -60.7261 YYYY -1475.1796 XXXZ -13.4725 XXYZ 1.2610 XYYZ -6.9187 YYYZ 3.7342 XXZZ -1283.7818 XYZZ -1.9445 YYZZ -259.8222 XZZZ -15.9752 YZZZ 2.8538 ZZZZ -106.5778 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56526.4731 XXXY 1150.2258 XXXZ 221.8743 XXYY -22040.3836 XXYZ 27.4727 XXZZ -34486.0895 XYYY -2303.5968 XYYZ -180.9688 XYZZ 1153.3710 XZZZ -40.9055 YYYY 14675.0071 YYYZ 77.3114 YYZZ 7365.3764 YZZZ -104.7842 ZZZZ 27120.7131 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:21:05 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0005832 -0.0002670 0.0024419 0.0011641 0.0026154 -0.0012047 2 -0.0026507 -0.0012928 0.0008383 -0.0009639 -0.0009795 0.0009650 3 0.0008419 -0.0001002 -0.0005215 0.0005836 -0.0000044 -0.0005791 7 8 9 10 11 12 1 -0.0000446 -0.0011349 -0.0041271 0.0011227 0.0001121 -0.0000138 2 0.0005832 -0.0011341 0.0007941 0.0025749 0.0002307 0.0001557 3 0.0002398 -0.0001575 0.0004387 -0.0003177 -0.0003212 0.0003702 13 14 15 16 17 18 1 -0.0000480 -0.0007643 0.0002791 0.0005715 -0.0009423 0.0005467 2 0.0002876 -0.0002692 0.0009217 0.0005409 -0.0007847 -0.0004108 3 -0.0000323 -0.0001781 0.0007697 -0.0008509 0.0021998 -0.0005421 19 20 21 22 23 24 1 -0.0008168 0.0012206 0.0016413 -0.0000152 0.0008779 -0.0002459 2 0.0004293 0.0001020 0.0005525 0.0005456 0.0005271 -0.0007906 3 -0.0000071 -0.0004698 0.0007710 -0.0010668 -0.0016531 0.0007282 25 26 27 28 29 30 1 0.0004755 -0.0017318 -0.0015547 0.0002303 0.0002197 -0.0000248 2 0.0001211 0.0002704 -0.0011432 0.0003534 -0.0002164 -0.0001576 3 -0.0000338 0.0012276 -0.0015610 -0.0000338 -0.0000633 0.0003233 Max gradient component = 4.127E-03 RMS gradient = 1.021E-03 Gradient time: CPU 7.94 s wall 7.96 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:21:14 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 17 Coordinates (Angstroms) ATOM X Y Z 1 N 0.941995 0.328438 0.005430 2 C 1.504828 1.547592 0.003819 3 N 2.799875 1.804121 0.002337 4 C 3.556852 0.702186 0.007590 5 C 3.083058 -0.594240 0.008469 6 C 1.694830 -0.777894 0.005334 7 N 1.109675 -1.970083 0.005308 8 N 4.145718 -1.493948 0.014192 9 C 5.210201 -0.761091 0.017314 10 N 4.916673 0.597893 0.011366 11 H 1.669236 -2.794755 -0.005860 12 H 0.104019 -2.040561 0.007737 13 H 6.212468 -1.115978 0.021742 14 N -3.767178 1.611260 -0.023523 15 C -2.389956 1.615741 -0.032747 16 O -1.733239 2.641120 -0.056397 17 N -1.839638 0.366239 -0.018779 18 C -2.493608 -0.837339 -0.021852 19 O -1.866917 -1.892788 -0.019385 20 C -3.954611 -0.760365 -0.019443 21 C -4.737147 -2.051461 -0.028050 22 C -4.506840 0.448351 -0.015323 23 H -0.805684 0.336608 -0.028692 24 H -5.569349 0.579109 0.002431 25 H -4.048742 -2.872019 0.112269 26 H -5.253765 -2.194518 -0.971111 27 H -5.484380 -2.083919 0.756928 28 H 5.556147 1.360868 0.011138 29 H -4.213902 2.502890 -0.028392 30 H 0.817919 2.365613 0.003698 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922623755 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000970 0.001437 0.004076 0.004788 0.007677 0.008595 0.010324 0.010697 0.011828 0.012146 0.012321 0.013082 0.014174 0.014953 0.017612 0.019577 0.019935 0.021335 0.024826 0.025239 0.026640 0.029574 0.029986 0.032787 0.037651 0.037971 0.039401 0.045724 0.046652 0.051520 0.064707 0.072810 0.079646 0.081301 0.093309 0.099559 0.118703 0.127602 0.131728 0.146183 0.150639 0.157313 0.161885 0.172596 0.182433 0.193315 0.200721 0.209712 0.215874 0.220487 0.228903 0.240434 0.249820 0.269006 0.290185 0.312772 0.315420 0.321589 0.336098 0.349980 0.359599 0.362826 0.371933 0.381219 0.389983 0.398025 0.417648 0.427853 0.437971 0.440329 0.457036 0.458426 0.470553 0.473014 0.479407 0.515931 0.517256 0.527325 0.550829 0.554857 0.561180 0.580531 0.681309 0.856631 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00080253 Step Taken. Stepsize is 0.247396 Maximum Tolerance Cnvgd? Gradient 0.004658 0.000300 NO Displacement 0.100380 0.001200 NO Energy change -0.000217 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.322222 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.934044 0.346227 -0.008063 2 C 1.494774 1.564625 -0.005335 3 N 2.788635 1.809629 0.003056 4 C 3.543745 0.706225 0.009028 5 C 3.069571 -0.588693 0.008068 6 C 1.683749 -0.768498 0.000286 7 N 1.098159 -1.961104 -0.008526 8 N 4.140735 -1.489212 0.016203 9 C 5.211437 -0.765438 0.014804 10 N 4.905366 0.590833 0.011838 11 H 1.651377 -2.790094 -0.000575 12 H 0.091973 -2.024664 -0.013510 13 H 6.216831 -1.115283 0.012215 14 N -3.749241 1.606259 -0.021419 15 C -2.373315 1.600800 -0.016953 16 O -1.708253 2.620400 -0.015916 17 N -1.832120 0.349883 -0.014156 18 C -2.493906 -0.849448 -0.014646 19 O -1.868983 -1.906606 -0.008511 20 C -3.957151 -0.762510 -0.022580 21 C -4.738606 -2.053112 -0.029154 22 C -4.500459 0.449912 -0.022653 23 H -0.800418 0.308121 -0.006971 24 H -5.560314 0.608056 -0.022322 25 H -4.055673 -2.865141 0.181012 26 H -5.180982 -2.240742 -1.002756 27 H -5.516587 -2.051771 0.727548 28 H 5.543928 1.352789 0.008871 29 H -4.190881 2.500893 -0.020394 30 H 0.811103 2.384735 -0.010942 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.8300467445 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:21:14 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:21:14 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1629 shell pairs There are 11061 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.05E-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 Fri Jul 19 10:21:14 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 -910.9270930277 9.25E-04 2 -910.9223214060 1.47E-04 3 -910.9225026553 5.80E-05 4 -910.9225248943 2.47E-05 5 -910.9225293695 6.81E-06 6 -910.9225296987 2.16E-06 7 -910.9225297481 8.36E-07 8 -910.9225297754 2.89E-07 9 -910.9225297708 1.27E-07 10 -910.9225297423 4.16E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.66 s wall 8.90 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:21:23 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.907607 2 C 0.379509 3 N -0.763641 4 C 0.830630 5 C 0.052072 6 C 0.934527 7 N -1.010215 8 N -0.672365 9 C 0.393324 10 N -0.978891 11 H 0.372335 12 H 0.408328 13 H 0.279556 14 N -1.016676 15 C 1.235582 16 O -0.648481 17 N -1.133292 18 C 0.992733 19 O -0.670315 20 C -0.311052 21 C -0.592764 22 C 0.256779 23 H 0.497912 24 H 0.286085 25 H 0.264779 26 H 0.222784 27 H 0.213472 28 H 0.387291 29 H 0.392348 30 H 0.305251 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0380 Y 0.0767 Z 0.0017 Tot 2.0394 Quadrupole Moments (Debye-Ang) XX -52.0397 XY -3.6577 YY -120.0052 XZ 0.0709 YZ 0.0012 ZZ -112.6182 Traceless Quadrupole Moments (Debye-Ang) QXX 128.5441 QYY -75.3526 QZZ -53.1915 QXY -10.9730 QXZ 0.2127 QYZ 0.0036 Octapole Moments (Debye-Ang^2) XXX 25.5180 XXY 66.4966 XYY -25.0135 YYY -23.0072 XXZ 0.5171 XYZ 0.0846 YYZ 0.9015 XZZ -6.7618 YZZ 2.6197 ZZZ 1.9370 Traceless Octapole Moments (Debye-Ang^2) XXX 439.0860 YYY -760.0895 ZZZ -1.1456 XXY 859.1213 XXZ -2.3105 XYY -356.4304 XYZ 1.2697 XZZ -82.6556 YYZ 3.4561 YZZ -99.0318 Hexadecapole Moments (Debye-Ang^3) XXXX -4812.5654 XXXY -50.1663 XXYY -1369.7765 XYYY -70.1917 YYYY -1470.4169 XXXZ -15.0501 XXYZ 0.4685 XYYZ -4.7570 YYYZ -0.7042 XXZZ -1277.8111 XYZZ -3.1876 YYZZ -258.8030 XZZZ -12.9793 YZZZ 1.0453 ZZZZ -106.4397 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56274.5726 XXXY 292.0890 XXXZ -104.8763 XXYY -22045.8975 XXYZ 37.7253 XXZZ -34228.6750 XYYY -1810.5713 XYYZ -7.6857 XYZZ 1518.4823 XZZZ 112.5620 YYYY 14696.0706 YYYZ -108.3341 YYZZ 7349.8270 YZZZ 70.6088 ZZZZ 26878.8480 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:21:23 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005058 -0.0001579 -0.0035060 -0.0025680 -0.0055649 -0.0000190 2 0.0047158 0.0022304 -0.0019982 0.0024876 0.0012307 -0.0011507 3 -0.0006554 -0.0000646 0.0000288 0.0006254 -0.0013014 0.0013943 7 8 9 10 11 12 1 0.0024203 0.0023724 0.0070624 -0.0021387 -0.0004823 0.0000289 2 -0.0019701 0.0030710 -0.0034318 -0.0044217 -0.0004619 0.0015148 3 -0.0007061 0.0008983 -0.0000451 -0.0000058 0.0000983 -0.0000431 13 14 15 16 17 18 1 0.0014015 -0.0000760 -0.0002375 0.0003676 0.0018584 0.0009675 2 0.0004299 -0.0007710 0.0005135 -0.0014123 0.0030843 -0.0021642 3 -0.0003618 -0.0001713 0.0003383 -0.0000774 -0.0006560 0.0012948 19 20 21 22 23 24 1 0.0008098 -0.0009739 -0.0012682 0.0000180 -0.0012515 -0.0006847 2 0.0001357 0.0012979 0.0013170 -0.0017786 -0.0022205 0.0019007 3 -0.0002501 -0.0009721 -0.0001308 -0.0000738 0.0004756 0.0000611 25 26 27 28 29 30 1 0.0006956 0.0010162 0.0001034 -0.0006487 -0.0002752 0.0002248 2 -0.0004734 -0.0004905 -0.0000741 -0.0011643 0.0000200 0.0000340 3 -0.0004628 -0.0012573 0.0021062 -0.0000807 0.0000189 -0.0000241 Max gradient component = 7.062E-03 RMS gradient = 1.724E-03 Gradient time: CPU 7.84 s wall 7.95 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:21:31 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 18 Coordinates (Angstroms) ATOM X Y Z 1 N 0.934044 0.346227 -0.008063 2 C 1.494774 1.564625 -0.005335 3 N 2.788635 1.809629 0.003056 4 C 3.543745 0.706225 0.009028 5 C 3.069571 -0.588693 0.008068 6 C 1.683749 -0.768498 0.000286 7 N 1.098159 -1.961104 -0.008526 8 N 4.140735 -1.489212 0.016203 9 C 5.211437 -0.765438 0.014804 10 N 4.905366 0.590833 0.011838 11 H 1.651377 -2.790094 -0.000575 12 H 0.091973 -2.024664 -0.013510 13 H 6.216831 -1.115283 0.012215 14 N -3.749241 1.606259 -0.021419 15 C -2.373315 1.600800 -0.016953 16 O -1.708253 2.620400 -0.015916 17 N -1.832120 0.349883 -0.014156 18 C -2.493906 -0.849448 -0.014646 19 O -1.868983 -1.906606 -0.008511 20 C -3.957151 -0.762510 -0.022580 21 C -4.738606 -2.053112 -0.029154 22 C -4.500459 0.449912 -0.022653 23 H -0.800418 0.308121 -0.006971 24 H -5.560314 0.608056 -0.022322 25 H -4.055673 -2.865141 0.181012 26 H -5.180982 -2.240742 -1.002756 27 H -5.516587 -2.051771 0.727548 28 H 5.543928 1.352789 0.008871 29 H -4.190881 2.500893 -0.020394 30 H 0.811103 2.384735 -0.010942 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922529742 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000888 0.001471 0.004104 0.004808 0.008179 0.009802 0.010686 0.010698 0.011668 0.012106 0.012322 0.013088 0.014092 0.014914 0.017610 0.019150 0.019929 0.021422 0.025084 0.025219 0.026881 0.029513 0.029912 0.032793 0.037634 0.037923 0.039695 0.046128 0.046795 0.054630 0.064668 0.072380 0.080557 0.089481 0.093704 0.099575 0.118701 0.124637 0.132182 0.146440 0.149535 0.157608 0.164069 0.179284 0.183740 0.192278 0.204707 0.215237 0.217918 0.228586 0.235918 0.241135 0.258503 0.289710 0.299145 0.313593 0.320602 0.322021 0.341593 0.358888 0.359723 0.367074 0.371966 0.387608 0.391900 0.404888 0.421248 0.428571 0.437942 0.456660 0.457505 0.470361 0.472985 0.475506 0.502640 0.516628 0.517549 0.527425 0.550510 0.555043 0.561207 0.580941 0.681429 0.857952 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00079767 Step Taken. Stepsize is 0.218801 Maximum Tolerance Cnvgd? Gradient 0.007727 0.000300 NO Displacement 0.112767 0.001200 NO Energy change 0.000094 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.279878 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.941582 0.336193 -0.007419 2 C 1.503697 1.554902 -0.004374 3 N 2.797863 1.806128 0.001581 4 C 3.553820 0.702793 0.004633 5 C 3.079748 -0.592796 0.002486 6 C 1.692382 -0.774622 -0.003539 7 N 1.105450 -1.966847 -0.006031 8 N 4.145198 -1.493628 0.006728 9 C 5.212324 -0.764236 0.012384 10 N 4.914534 0.593510 0.011320 11 H 1.664379 -2.792209 -0.002007 12 H 0.099756 -2.038500 -0.011468 13 H 6.213932 -1.120157 0.016045 14 N -3.764840 1.608977 -0.013599 15 C -2.389083 1.610899 -0.016585 16 O -1.733255 2.636771 -0.012736 17 N -1.839431 0.362503 -0.021530 18 C -2.494605 -0.839900 -0.022529 19 O -1.866346 -1.895428 -0.018896 20 C -3.955849 -0.762524 -0.020217 21 C -4.738247 -2.053307 -0.029941 22 C -4.506295 0.447193 -0.013377 23 H -0.806669 0.333262 -0.019053 24 H -5.567692 0.583853 -0.008267 25 H -4.077785 -2.859668 0.252481 26 H -5.125757 -2.266516 -1.019789 27 H -5.561590 -2.021534 0.673950 28 H 5.553755 1.356313 0.014285 29 H -4.210741 2.501434 -0.009139 30 H 0.818303 2.374209 -0.007848 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.6734813504 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:21:31 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:21:31 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1628 shell pairs There are 11045 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:21:32 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 -910.9145069850 6.34E-04 2 -910.9228526464 1.19E-04 3 -910.9229777219 4.72E-05 4 -910.9229916088 2.12E-05 5 -910.9229944804 5.15E-06 6 -910.9229946039 1.64E-06 7 -910.9229946144 6.48E-07 8 -910.9229946071 2.68E-07 9 -910.9229946266 9.71E-08 Convergence criterion met --------------------------------------- SCF time: CPU 7.91 s wall 7.92 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:21:40 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.904955 2 C 0.376345 3 N -0.761302 4 C 0.830636 5 C 0.052205 6 C 0.937189 7 N -1.010043 8 N -0.671817 9 C 0.391318 10 N -0.979474 11 H 0.371240 12 H 0.408789 13 H 0.278674 14 N -1.017392 15 C 1.233546 16 O -0.648206 17 N -1.132366 18 C 0.993447 19 O -0.669554 20 C -0.311857 21 C -0.589413 22 C 0.257420 23 H 0.495959 24 H 0.285989 25 H 0.262598 26 H 0.224417 27 H 0.211893 28 H 0.389070 29 H 0.392750 30 H 0.302893 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0306 Y 0.0466 Z 0.0208 Tot 2.0312 Quadrupole Moments (Debye-Ang) XX -51.8040 XY -3.3317 YY -120.1203 XZ 0.1200 YZ -0.0357 ZZ -112.6164 Traceless Quadrupole Moments (Debye-Ang) QXX 129.1286 QYY -75.8202 QZZ -53.3085 QXY -9.9952 QXZ 0.3601 QYZ -0.1071 Octapole Moments (Debye-Ang^2) XXX 23.1067 XXY 66.6247 XYY -24.5413 YYY -24.3595 XXZ 1.7643 XYZ 0.0352 YYZ 1.3222 XZZ -6.7513 YZZ 2.4961 ZZZ 2.1991 Traceless Octapole Moments (Debye-Ang^2) XXX 420.2737 YYY -768.2436 ZZZ -14.5831 XXY 865.0860 XXZ 10.6073 XYY -343.5623 XYZ 0.5276 XZZ -76.7113 YYZ 3.9758 YZZ -96.8424 Hexadecapole Moments (Debye-Ang^3) XXXX -4827.9759 XXXY -36.5111 XXYY -1374.0137 XYYY -62.3735 YYYY -1475.3304 XXXZ -11.4372 XXYZ 0.5362 XYYZ -4.3718 YYYZ -2.3651 XXZZ -1282.9080 XYZZ -1.5687 YYZZ -258.9884 XZZZ -10.1304 YZZZ 0.2381 ZZZZ -106.3661 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56529.8841 XXXY 686.7347 XXXZ -33.6378 XXYY -22097.4649 XXYZ 83.7345 XXZZ -34432.4192 XYYY -2028.8234 XYYZ -69.9447 XYZZ 1342.0887 XZZZ 103.5825 YYYY 14666.7947 YYYZ -166.0349 YYZZ 7430.6703 YZZZ 82.3004 ZZZZ 27001.7489 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:21:40 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002952 0.0001058 -0.0008054 -0.0002859 -0.0003164 0.0005706 2 0.0005275 0.0003896 -0.0000719 0.0000291 0.0003310 -0.0002958 3 -0.0000199 0.0001368 -0.0000098 -0.0001818 0.0000658 0.0001122 7 8 9 10 11 12 1 -0.0001334 0.0002897 0.0008989 -0.0002232 -0.0000027 -0.0000520 2 -0.0002206 -0.0000243 -0.0003950 -0.0004720 -0.0000074 -0.0001154 3 -0.0000211 -0.0001559 0.0001751 0.0000477 0.0000474 -0.0000412 13 14 15 16 17 18 1 -0.0001931 0.0004247 0.0000351 -0.0003732 0.0000335 -0.0005083 2 0.0001739 0.0001673 -0.0004000 -0.0000974 -0.0003312 0.0009320 3 -0.0000537 0.0000175 -0.0000985 0.0001568 -0.0000108 0.0003851 19 20 21 22 23 24 1 0.0005948 0.0000957 -0.0014215 0.0000389 -0.0001923 0.0001777 2 -0.0003603 -0.0004564 -0.0008257 0.0004072 0.0003696 -0.0001752 3 0.0000349 -0.0007735 -0.0008446 0.0001992 -0.0000530 -0.0001526 25 26 27 28 29 30 1 -0.0002674 0.0005235 0.0007251 -0.0000080 -0.0000661 0.0000399 2 0.0004650 0.0005794 -0.0002158 -0.0000161 0.0000968 0.0000122 3 0.0001186 0.0000176 0.0010637 -0.0000085 -0.0001031 -0.0000505 Max gradient component = 1.422E-03 RMS gradient = 3.839E-04 Gradient time: CPU 7.81 s wall 7.83 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:21:48 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 19 Coordinates (Angstroms) ATOM X Y Z 1 N 0.941582 0.336193 -0.007419 2 C 1.503697 1.554902 -0.004374 3 N 2.797863 1.806128 0.001581 4 C 3.553820 0.702793 0.004633 5 C 3.079748 -0.592796 0.002486 6 C 1.692382 -0.774622 -0.003539 7 N 1.105450 -1.966847 -0.006031 8 N 4.145198 -1.493628 0.006728 9 C 5.212324 -0.764236 0.012384 10 N 4.914534 0.593510 0.011320 11 H 1.664379 -2.792209 -0.002007 12 H 0.099756 -2.038500 -0.011468 13 H 6.213932 -1.120157 0.016045 14 N -3.764840 1.608977 -0.013599 15 C -2.389083 1.610899 -0.016585 16 O -1.733255 2.636771 -0.012736 17 N -1.839431 0.362503 -0.021530 18 C -2.494605 -0.839900 -0.022529 19 O -1.866346 -1.895428 -0.018896 20 C -3.955849 -0.762524 -0.020217 21 C -4.738247 -2.053307 -0.029941 22 C -4.506295 0.447193 -0.013377 23 H -0.806669 0.333262 -0.019053 24 H -5.567692 0.583853 -0.008267 25 H -4.077785 -2.859668 0.252481 26 H -5.125757 -2.266516 -1.019789 27 H -5.561590 -2.021534 0.673950 28 H 5.553755 1.356313 0.014285 29 H -4.210741 2.501434 -0.009139 30 H 0.818303 2.374209 -0.007848 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.922994627 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000685 0.001480 0.004107 0.004827 0.008194 0.010079 0.010690 0.010852 0.011828 0.012303 0.012629 0.013225 0.014034 0.014952 0.017607 0.019120 0.019970 0.021383 0.025080 0.025231 0.026955 0.029559 0.029897 0.032787 0.037686 0.038525 0.039883 0.046007 0.046819 0.052601 0.064600 0.072399 0.080525 0.089466 0.093463 0.099628 0.118724 0.124205 0.132175 0.147757 0.149717 0.157587 0.166032 0.179134 0.183253 0.193039 0.205395 0.215427 0.217740 0.228254 0.238476 0.241678 0.259661 0.289675 0.300261 0.314067 0.319636 0.321689 0.341955 0.357361 0.360756 0.370509 0.372336 0.388416 0.392650 0.403504 0.418429 0.427787 0.437947 0.456353 0.457135 0.470445 0.471357 0.473252 0.499379 0.515745 0.518185 0.527282 0.551286 0.555123 0.561182 0.580992 0.681499 0.857111 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00046237 Calculated Step too Large. Step scaled by 0.522428 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.001087 0.000300 NO Displacement 0.169682 0.001200 NO Energy change -0.000465 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.392435 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.940559 0.335997 -0.011475 2 C 1.503829 1.554493 -0.004023 3 N 2.798404 1.806926 0.004969 4 C 3.554009 0.703451 0.005082 5 C 3.079090 -0.592020 -0.001992 6 C 1.691293 -0.773707 -0.009977 7 N 1.104265 -1.965687 -0.015671 8 N 4.142504 -1.493352 0.000455 9 C 5.209222 -0.763403 0.009734 10 N 4.914381 0.594973 0.012405 11 H 1.664048 -2.790517 -0.014889 12 H 0.098723 -2.038601 -0.020723 13 H 6.209918 -1.121488 0.015395 14 N -3.763422 1.608882 -0.004637 15 C -2.387388 1.610633 -0.014760 16 O -1.731064 2.636334 -0.013599 17 N -1.838188 0.361542 -0.023345 18 C -2.493775 -0.840786 -0.025265 19 O -1.866730 -1.896743 -0.025185 20 C -3.954524 -0.762521 -0.015177 21 C -4.736369 -2.052914 -0.027510 22 C -4.504948 0.447033 -0.001778 23 H -0.805103 0.331858 -0.024112 24 H -5.565999 0.584382 0.011063 25 H -4.112534 -2.843363 0.362502 26 H -5.025413 -2.322435 -1.037124 27 H -5.629989 -1.984707 0.581342 28 H 5.554271 1.357456 0.018834 29 H -4.208818 2.501489 0.003038 30 H 0.818288 2.373863 -0.006029 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.8724473974 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:21:48 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:21:48 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1626 shell pairs There are 11040 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:21:48 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 -910.9151872368 6.14E-04 2 -910.9229625906 1.60E-04 3 -910.9232328112 3.74E-05 4 -910.9232449395 1.40E-05 5 -910.9232464205 3.10E-06 6 -910.9232464763 1.10E-06 7 -910.9232464744 4.60E-07 8 -910.9232464881 2.32E-07 9 -910.9232464849 5.32E-08 Convergence criterion met --------------------------------------- SCF time: CPU 7.69 s wall 7.74 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:21:56 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905515 2 C 0.375531 3 N -0.760817 4 C 0.830891 5 C 0.052547 6 C 0.938353 7 N -1.010291 8 N -0.671849 9 C 0.390754 10 N -0.979638 11 H 0.371109 12 H 0.408881 13 H 0.278417 14 N -1.017389 15 C 1.233136 16 O -0.648193 17 N -1.132129 18 C 0.992962 19 O -0.668514 20 C -0.312550 21 C -0.583459 22 C 0.256318 23 H 0.496340 24 H 0.285776 25 H 0.258755 26 H 0.226378 27 H 0.209122 28 H 0.389501 29 H 0.392710 30 H 0.302864 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0251 Y 0.0474 Z 0.0471 Tot 2.0262 Quadrupole Moments (Debye-Ang) XX -51.8070 XY -3.2909 YY -120.1463 XZ 0.0535 YZ -0.0062 ZZ -112.6232 Traceless Quadrupole Moments (Debye-Ang) QXX 129.1556 QYY -75.8624 QZZ -53.2931 QXY -9.8728 QXZ 0.1605 QYZ -0.0185 Octapole Moments (Debye-Ang^2) XXX 22.5878 XXY 66.5729 XYY -24.5629 YYY -24.2173 XXZ 2.6946 XYZ -0.1748 YYZ 1.5208 XZZ -6.5427 YZZ 2.3862 ZZZ 2.2242 Traceless Octapole Moments (Debye-Ang^2) XXX 415.4772 YYY -765.9355 ZZZ -24.5935 XXY 864.3681 XXZ 21.1008 XYY -342.8902 XYZ -2.6213 XZZ -72.5870 YYZ 3.4927 YZZ -98.4326 Hexadecapole Moments (Debye-Ang^3) XXXX -4822.7634 XXXY -34.7491 XXYY -1372.4321 XYYY -63.3590 YYYY -1476.1828 XXXZ -10.8010 XXYZ 1.0804 XYYZ -4.0396 YYYZ -3.6398 XXZZ -1283.9855 XYZZ -1.8327 YYZZ -258.5126 XZZZ -6.4513 YZZZ -0.8602 ZZZZ -106.3144 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56620.0510 XXXY 848.6812 XXXZ -175.9714 XXYY -22016.1100 XXYZ 151.8356 XXZZ -34603.9409 XYYY -2155.3576 XYYZ -104.7766 XYZZ 1306.6764 XZZZ 280.7481 YYYY 14526.1924 YYYZ -267.0091 YYZZ 7489.9177 YZZZ 115.1736 ZZZZ 27114.0233 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:21:56 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001830 0.0001648 0.0003253 0.0002831 0.0009230 0.0001707 2 -0.0005552 -0.0003968 0.0003960 -0.0004434 -0.0000775 0.0001577 3 0.0000382 0.0000428 0.0000939 -0.0000607 0.0001219 0.0000012 7 8 9 10 11 12 1 -0.0005489 -0.0002958 -0.0008884 0.0002896 0.0000837 0.0000007 2 0.0002481 -0.0006006 0.0003753 0.0006333 0.0000641 -0.0002319 3 0.0000579 -0.0002046 0.0000680 -0.0000824 0.0000033 -0.0000158 13 14 15 16 17 18 1 -0.0003900 -0.0000471 0.0000555 -0.0001932 -0.0000084 -0.0003861 2 0.0000565 0.0002005 -0.0000859 0.0001291 -0.0005661 0.0007034 3 0.0000694 -0.0000176 -0.0000497 0.0000884 0.0002255 0.0001107 19 20 21 22 23 24 1 0.0005608 0.0009444 -0.0010560 0.0000551 -0.0000084 0.0002758 2 -0.0001653 -0.0004135 -0.0006346 0.0001733 0.0002801 -0.0000751 3 0.0001566 -0.0008795 -0.0003286 0.0001992 -0.0001232 -0.0001250 25 26 27 28 29 30 1 -0.0002565 -0.0001609 0.0001816 0.0001243 0.0000327 -0.0000482 2 0.0006405 0.0005966 -0.0007552 0.0002100 0.0000701 0.0000664 3 -0.0001578 0.0004814 0.0004792 -0.0000022 -0.0001445 -0.0000462 Max gradient component = 1.056E-03 RMS gradient = 3.620E-04 Gradient time: CPU 7.94 s wall 8.13 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:22:05 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update **WARNING** Hereditary positive definiteness endangered ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 20 Coordinates (Angstroms) ATOM X Y Z 1 N 0.940559 0.335997 -0.011475 2 C 1.503829 1.554493 -0.004023 3 N 2.798404 1.806926 0.004969 4 C 3.554009 0.703451 0.005082 5 C 3.079090 -0.592020 -0.001992 6 C 1.691293 -0.773707 -0.009977 7 N 1.104265 -1.965687 -0.015671 8 N 4.142504 -1.493352 0.000455 9 C 5.209222 -0.763403 0.009734 10 N 4.914381 0.594973 0.012405 11 H 1.664048 -2.790517 -0.014889 12 H 0.098723 -2.038601 -0.020723 13 H 6.209918 -1.121488 0.015395 14 N -3.763422 1.608882 -0.004637 15 C -2.387388 1.610633 -0.014760 16 O -1.731064 2.636334 -0.013599 17 N -1.838188 0.361542 -0.023345 18 C -2.493775 -0.840786 -0.025265 19 O -1.866730 -1.896743 -0.025185 20 C -3.954524 -0.762521 -0.015177 21 C -4.736369 -2.052914 -0.027510 22 C -4.504948 0.447033 -0.001778 23 H -0.805103 0.331858 -0.024112 24 H -5.565999 0.584382 0.011063 25 H -4.112534 -2.843363 0.362502 26 H -5.025413 -2.322435 -1.037124 27 H -5.629989 -1.984707 0.581342 28 H 5.554271 1.357456 0.018834 29 H -4.208818 2.501489 0.003038 30 H 0.818288 2.373863 -0.006029 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.923246485 Hessian Updated using BFGS Update **WARNING** Hereditary positive definiteness endangered internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.686583 0.000030 0.001547 0.004108 0.004842 0.008199 0.010280 0.010699 0.010868 0.011842 0.012301 0.013026 0.013691 0.014426 0.015662 0.017677 0.019126 0.019972 0.021772 0.025071 0.025224 0.026955 0.029714 0.029891 0.032758 0.038000 0.039162 0.039793 0.046261 0.046927 0.060722 0.067209 0.080053 0.085531 0.092817 0.095517 0.100053 0.118865 0.128441 0.133453 0.148073 0.152647 0.158106 0.171881 0.182268 0.188201 0.204620 0.208815 0.215549 0.221903 0.228151 0.241161 0.247726 0.260743 0.290787 0.308631 0.314542 0.321543 0.337154 0.342007 0.359829 0.361131 0.371574 0.373949 0.388910 0.397454 0.413358 0.425104 0.432811 0.438041 0.457029 0.458250 0.470478 0.472925 0.484963 0.514718 0.516857 0.527129 0.551119 0.554848 0.561157 0.580790 0.679958 0.854441 **WARNING** Magnitude of eigenvalue 2 too small. Replaced by 0.000100 **WARNING** Hessian does not have the Desired Local Structure Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.68658961 Calculated Step too Large. Step scaled by 0.000944 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.000988 0.000300 NO Displacement 0.139998 0.001200 NO Energy change -0.000252 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.504687 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.933364 0.369445 -0.007057 2 C 1.472866 1.588883 -0.001657 3 N 2.747776 1.793869 0.000821 4 C 3.513856 0.681835 0.001823 5 C 3.061938 -0.607293 -0.001383 6 C 1.688355 -0.785403 -0.006530 7 N 1.103564 -1.988219 -0.012091 8 N 4.186306 -1.502047 -0.000479 9 C 5.271790 -0.797172 0.005860 10 N 4.893652 0.540391 0.010437 11 H 1.653384 -2.819813 -0.010695 12 H 0.093173 -2.047216 -0.016845 13 H 6.288211 -1.121596 0.002848 14 N -3.782427 1.609911 -0.004856 15 C -2.415521 1.610732 -0.008724 16 O -1.777139 2.639840 0.001323 17 N -1.854727 0.384472 -0.018708 18 C -2.504368 -0.814183 -0.020777 19 O -1.873614 -1.878125 -0.022720 20 C -3.966263 -0.751650 -0.019977 21 C -4.685168 -2.055839 -0.037233 22 C -4.529008 0.451440 -0.010486 23 H -0.822117 0.362968 -0.017345 24 H -5.595929 0.565101 -0.005550 25 H -4.050949 -2.833046 0.376477 26 H -4.921270 -2.319736 -1.069317 27 H -5.551372 -1.932095 0.605417 28 H 5.515034 1.307721 0.014402 29 H -4.232858 2.502762 0.003966 30 H 0.798000 2.411132 -0.003394 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1373.8813267700 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:22:05 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:22:05 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1620 shell pairs There are 10974 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.11E-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 Fri Jul 19 10:22:05 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 -910.9273234266 3.16E-03 2 -910.9057180216 4.47E-04 3 -910.9066015096 2.29E-04 4 -910.9068273616 4.85E-05 5 -910.9068430389 2.16E-05 6 -910.9068461151 5.72E-06 7 -910.9068464583 2.13E-06 8 -910.9068465181 8.28E-07 9 -910.9068465235 3.30E-07 10 -910.9068465487 1.35E-07 11 -910.9068465180 4.98E-08 Convergence criterion met --------------------------------------- SCF time: CPU 9.93 s wall 10.50 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:22:16 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.892072 2 C 0.406651 3 N -0.770558 4 C 0.805516 5 C 0.040612 6 C 0.895035 7 N -1.001766 8 N -0.666145 9 C 0.407975 10 N -0.967687 11 H 0.375385 12 H 0.409010 13 H 0.288468 14 N -1.023014 15 C 1.247301 16 O -0.651757 17 N -1.139154 18 C 0.997318 19 O -0.670721 20 C -0.315733 21 C -0.582184 22 C 0.254598 23 H 0.495003 24 H 0.285964 25 H 0.261578 26 H 0.227025 27 H 0.207091 28 H 0.376087 29 H 0.393112 30 H 0.307060 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9318 Y -0.0759 Z 0.0171 Tot 1.9333 Quadrupole Moments (Debye-Ang) XX -51.7081 XY -4.3480 YY -120.1638 XZ -0.0278 YZ -0.0652 ZZ -112.4576 Traceless Quadrupole Moments (Debye-Ang) QXX 129.2051 QYY -76.1618 QZZ -53.0432 QXY -13.0439 QXZ -0.0835 QYZ -0.1956 Octapole Moments (Debye-Ang^2) XXX 37.4044 XXY 62.5217 XYY -22.2561 YYY -23.9285 XXZ 2.2783 XYZ -0.0119 YYZ 1.1958 XZZ -6.6828 YZZ 2.4701 ZZZ 2.0412 Traceless Octapole Moments (Debye-Ang^2) XXX 484.8768 YYY -728.4970 ZZZ -19.0201 XXY 814.6361 XXZ 17.6288 XYY -359.2378 XYZ -0.1781 XZZ -125.6390 YYZ 1.3913 YZZ -86.1391 Hexadecapole Moments (Debye-Ang^3) XXXX -4778.3724 XXXY -88.4757 XXYY -1396.1564 XYYY -40.0893 YYYY -1476.2870 XXXZ -17.3220 XXYZ 0.2858 XYYZ -3.1945 YYYZ -4.8409 XXZZ -1282.6353 XYZZ 8.0694 YYZZ -258.5238 XZZZ -6.1724 YZZZ -1.4092 ZZZZ -106.3408 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 59294.9835 XXXY -3867.6481 XXXZ -617.8097 XXYY -24481.3450 XXYZ 113.3367 XXZZ -34813.6385 XYYY 1212.9247 XYYZ 64.9071 XYZZ 2654.7234 XZZZ 552.9026 YYYY 16656.2334 YYYZ -258.3174 YYZZ 7825.1116 YZZZ 144.9807 ZZZZ 26988.5269 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:22:16 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0093842 0.0073222 -0.0504393 -0.0206373 -0.0361825 0.0223263 2 0.0409180 0.0228883 -0.0088958 0.0019667 0.0145074 -0.0128675 3 -0.0001263 0.0007968 -0.0005529 -0.0009594 0.0002070 0.0003032 7 8 9 10 11 12 1 0.0085666 0.0180023 0.0561392 -0.0110044 -0.0016938 -0.0027561 2 -0.0153853 0.0203070 -0.0178904 -0.0354698 -0.0018594 0.0010452 3 -0.0001005 0.0000664 0.0003219 0.0006480 0.0000472 -0.0000434 13 14 15 16 17 18 1 0.0045127 0.0144671 0.0039029 -0.0099099 -0.0042885 -0.0070836 2 0.0003853 -0.0004954 -0.0072275 -0.0126100 0.0112059 0.0124374 3 -0.0003351 0.0003228 -0.0006467 0.0003196 -0.0002526 0.0021109 19 20 21 22 23 24 1 0.0054321 -0.0179564 0.0037118 0.0011970 -0.0017539 -0.0021997 2 -0.0109863 -0.0058263 -0.0017082 0.0054209 0.0009879 -0.0029005 3 -0.0003759 -0.0002962 -0.0035361 -0.0002939 -0.0000819 -0.0000694 25 26 27 28 29 30 1 0.0017230 0.0070151 0.0064266 -0.0049732 -0.0024305 0.0031799 2 -0.0034379 0.0029399 0.0112604 -0.0087827 0.0017204 -0.0016479 3 0.0016964 -0.0081243 0.0092695 -0.0000501 -0.0000882 -0.0001766 Max gradient component = 5.614E-02 RMS gradient = 1.312E-02 Gradient time: CPU 7.84 s wall 8.54 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:22:24 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 21 Coordinates (Angstroms) ATOM X Y Z 1 N 0.933364 0.369445 -0.007057 2 C 1.472866 1.588883 -0.001657 3 N 2.747776 1.793869 0.000821 4 C 3.513856 0.681835 0.001823 5 C 3.061938 -0.607293 -0.001383 6 C 1.688355 -0.785403 -0.006530 7 N 1.103564 -1.988219 -0.012091 8 N 4.186306 -1.502047 -0.000479 9 C 5.271790 -0.797172 0.005860 10 N 4.893652 0.540391 0.010437 11 H 1.653384 -2.819813 -0.010695 12 H 0.093173 -2.047216 -0.016845 13 H 6.288211 -1.121596 0.002848 14 N -3.782427 1.609911 -0.004856 15 C -2.415521 1.610732 -0.008724 16 O -1.777139 2.639840 0.001323 17 N -1.854727 0.384472 -0.018708 18 C -2.504368 -0.814183 -0.020777 19 O -1.873614 -1.878125 -0.022720 20 C -3.966263 -0.751650 -0.019977 21 C -4.685168 -2.055839 -0.037233 22 C -4.529008 0.451440 -0.010486 23 H -0.822117 0.362968 -0.017345 24 H -5.595929 0.565101 -0.005550 25 H -4.050949 -2.833046 0.376477 26 H -4.921270 -2.319736 -1.069317 27 H -5.551372 -1.932095 0.605417 28 H 5.515034 1.307721 0.014402 29 H -4.232858 2.502762 0.003966 30 H 0.798000 2.411132 -0.003394 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.906846518 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000030 0.001547 0.004108 0.004842 0.008199 0.010279 0.010699 0.010865 0.011841 0.012301 0.013024 0.013691 0.014422 0.015652 0.017674 0.019122 0.019972 0.021750 0.025067 0.025224 0.026950 0.029714 0.029888 0.032757 0.037991 0.039113 0.039790 0.046254 0.046922 0.060104 0.067009 0.080025 0.083268 0.092776 0.094074 0.099875 0.118848 0.125824 0.132772 0.148072 0.150369 0.158037 0.171800 0.179775 0.186908 0.202314 0.206729 0.215132 0.218082 0.227960 0.237077 0.241652 0.260477 0.290770 0.300474 0.313262 0.321411 0.324744 0.342000 0.359014 0.360030 0.363560 0.371684 0.387231 0.391865 0.405149 0.423694 0.426926 0.437918 0.456706 0.457288 0.468443 0.472342 0.483540 0.514682 0.516474 0.527059 0.535095 0.552135 0.557678 0.564035 0.582317 0.685563 0.861514 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.000100 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.03033652 Step Taken. Stepsize is 0.267522 Maximum Tolerance Cnvgd? Gradient 0.067993 0.000300 NO Displacement 0.129289 0.001200 NO Energy change 0.016400 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.435940 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.940151 0.338004 -0.010285 2 C 1.502363 1.556480 -0.004014 3 N 2.796728 1.804815 0.001840 4 C 3.551813 0.700949 0.002956 5 C 3.077202 -0.594134 -0.002338 6 C 1.690113 -0.775208 -0.009409 7 N 1.103469 -1.967658 -0.015296 8 N 4.145870 -1.495502 0.000324 9 C 5.214647 -0.768367 0.007881 10 N 4.913132 0.588584 0.010844 11 H 1.660651 -2.794150 -0.014024 12 H 0.097327 -2.037218 -0.019881 13 H 6.217528 -1.122256 0.009805 14 N -3.768705 1.610334 -0.002910 15 C -2.392690 1.613378 -0.010619 16 O -1.737000 2.639347 -0.006511 17 N -1.841490 0.366046 -0.020186 18 C -2.496178 -0.836022 -0.020893 19 O -1.869804 -1.892371 -0.022639 20 C -3.957253 -0.759458 -0.014083 21 C -4.727420 -2.054468 -0.030848 22 C -4.510599 0.448529 -0.004297 23 H -0.808607 0.336668 -0.020377 24 H -5.572936 0.580717 0.004223 25 H -4.108071 -2.839904 0.379300 26 H -4.988878 -2.337434 -1.045464 27 H -5.627222 -1.972420 0.567311 28 H 5.551981 1.351184 0.015980 29 H -4.215536 2.502290 0.006035 30 H 0.817952 2.376313 -0.004879 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.6040094483 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:22:25 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000246 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:22:25 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1626 shell pairs There are 11040 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.05E-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 Fri Jul 19 10:22:25 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 -910.9439282206 2.89E-03 2 -910.9222768839 4.08E-04 3 -910.9229825774 2.18E-04 4 -910.9231858061 4.20E-05 5 -910.9231980837 2.01E-05 6 -910.9232004991 5.10E-06 7 -910.9232007764 1.82E-06 8 -910.9232008404 6.90E-07 9 -910.9232008365 2.64E-07 10 -910.9232008279 1.15E-07 11 -910.9232008601 4.09E-08 Convergence criterion met --------------------------------------- SCF time: CPU 9.74 s wall 9.89 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:22:35 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.904432 2 C 0.377412 3 N -0.761967 4 C 0.830211 5 C 0.051308 6 C 0.935571 7 N -1.009711 8 N -0.671455 9 C 0.392358 10 N -0.979072 11 H 0.371641 12 H 0.408583 13 H 0.279155 14 N -1.017693 15 C 1.233585 16 O -0.648289 17 N -1.132314 18 C 0.993876 19 O -0.668400 20 C -0.312672 21 C -0.581956 22 C 0.255276 23 H 0.495773 24 H 0.285885 25 H 0.258491 26 H 0.226585 27 H 0.208241 28 H 0.388304 29 H 0.392638 30 H 0.303070 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0221 Y 0.0278 Z 0.0349 Tot 2.0226 Quadrupole Moments (Debye-Ang) XX -51.8769 XY -3.3858 YY -120.1441 XZ 0.0311 YZ -0.0072 ZZ -112.6073 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9976 QYY -75.8039 QZZ -53.1937 QXY -10.1575 QXZ 0.0933 QYZ -0.0217 Octapole Moments (Debye-Ang^2) XXX 24.1693 XXY 66.4077 XYY -24.3549 YYY -24.4907 XXZ 2.3202 XYZ -0.1721 YYZ 1.3436 XZZ -6.5035 YZZ 2.3175 ZZZ 2.0589 Traceless Octapole Moments (Debye-Ang^2) XXX 422.7412 YYY -765.4709 ZZZ -20.6209 XXY 863.4120 XXZ 17.6349 XYY -345.2558 XYZ -2.5816 XZZ -77.4854 YYZ 2.9861 YZZ -97.9411 Hexadecapole Moments (Debye-Ang^3) XXXX -4823.0889 XXXY -40.5281 XXYY -1375.7544 XYYY -59.6308 YYYY -1476.8696 XXXZ -11.9608 XXYZ 1.2752 XYYZ -3.3147 YYYZ -3.9717 XXZZ -1284.6207 XYZZ -0.3538 YYZZ -258.4734 XZZZ -5.3947 YZZZ -1.1245 ZZZZ -106.2984 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 56891.8457 XXXY 267.6168 XXXZ -325.7204 XXYY -22267.6546 XXYZ 189.3482 XXZZ -34624.1911 XYYY -1738.1632 XYYZ -37.9925 XYZZ 1470.5464 XZZZ 363.7129 YYYY 14731.8705 YYYZ -250.6898 YYZZ 7535.7841 YZZZ 61.3415 ZZZZ 27088.4071 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:22:35 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005375 -0.0003204 -0.0017000 -0.0013489 -0.0028918 0.0005353 2 0.0020289 0.0015610 -0.0007336 0.0011229 0.0012416 -0.0009941 3 -0.0000395 0.0002396 -0.0001840 -0.0002800 0.0000737 0.0000758 7 8 9 10 11 12 1 0.0010031 0.0015249 0.0041761 -0.0010131 -0.0002003 -0.0002775 2 -0.0009141 0.0008615 -0.0015703 -0.0023925 -0.0001693 0.0001125 3 -0.0000229 -0.0000264 0.0000941 0.0002701 0.0000293 -0.0000267 13 14 15 16 17 18 1 0.0003575 0.0007670 0.0000332 -0.0001470 -0.0003107 -0.0002616 2 0.0002422 -0.0002291 -0.0005921 -0.0002799 0.0000792 0.0005137 3 -0.0001277 0.0001083 -0.0001428 0.0001519 -0.0001992 0.0010129 19 20 21 22 23 24 1 0.0002774 -0.0017160 -0.0007586 0.0000487 -0.0001053 -0.0002479 2 -0.0002687 0.0000092 -0.0008247 0.0011715 0.0001966 -0.0006477 3 -0.0001573 -0.0001647 -0.0011650 -0.0002622 -0.0000399 -0.0000651 25 26 27 28 29 30 1 0.0001228 0.0010890 0.0011385 -0.0002549 -0.0002057 0.0001486 2 -0.0004186 0.0001136 0.0013028 -0.0004469 0.0000310 -0.0001066 3 -0.0003041 -0.0007636 0.0020350 -0.0000036 -0.0000941 -0.0000217 Max gradient component = 4.176E-03 RMS gradient = 9.235E-04 Gradient time: CPU 7.99 s wall 8.12 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:22:43 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 22 Coordinates (Angstroms) ATOM X Y Z 1 N 0.940151 0.338004 -0.010285 2 C 1.502363 1.556480 -0.004014 3 N 2.796728 1.804815 0.001840 4 C 3.551813 0.700949 0.002956 5 C 3.077202 -0.594134 -0.002338 6 C 1.690113 -0.775208 -0.009409 7 N 1.103469 -1.967658 -0.015296 8 N 4.145870 -1.495502 0.000324 9 C 5.214647 -0.768367 0.007881 10 N 4.913132 0.588584 0.010844 11 H 1.660651 -2.794150 -0.014024 12 H 0.097327 -2.037218 -0.019881 13 H 6.217528 -1.122256 0.009805 14 N -3.768705 1.610334 -0.002910 15 C -2.392690 1.613378 -0.010619 16 O -1.737000 2.639347 -0.006511 17 N -1.841490 0.366046 -0.020186 18 C -2.496178 -0.836022 -0.020893 19 O -1.869804 -1.892371 -0.022639 20 C -3.957253 -0.759458 -0.014083 21 C -4.727420 -2.054468 -0.030848 22 C -4.510599 0.448529 -0.004297 23 H -0.808607 0.336668 -0.020377 24 H -5.572936 0.580717 0.004223 25 H -4.108071 -2.839904 0.379300 26 H -4.988878 -2.337434 -1.045464 27 H -5.627222 -1.972420 0.567311 28 H 5.551981 1.351184 0.015980 29 H -4.215536 2.502290 0.006035 30 H 0.817952 2.376313 -0.004879 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.923200860 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000030 0.001547 0.004108 0.004842 0.008199 0.010279 0.010699 0.010865 0.011841 0.012301 0.013024 0.013691 0.014422 0.015652 0.017674 0.019122 0.019972 0.021750 0.025067 0.025224 0.026950 0.029714 0.029888 0.032757 0.037991 0.039134 0.039790 0.046255 0.046922 0.060103 0.067001 0.080028 0.083389 0.092760 0.094062 0.099875 0.118848 0.125664 0.132758 0.148071 0.150287 0.158042 0.171838 0.179705 0.187035 0.202672 0.206921 0.215211 0.218140 0.227898 0.237443 0.241721 0.260521 0.290788 0.300255 0.313171 0.321435 0.324927 0.341999 0.358429 0.360175 0.363370 0.371642 0.387193 0.392060 0.404857 0.423737 0.427173 0.437922 0.456559 0.457336 0.467951 0.472311 0.483379 0.514697 0.516412 0.527002 0.533342 0.552026 0.557432 0.564416 0.582376 0.685409 0.861626 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.000100 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00115110 Calculated Step too Large. Step scaled by 0.352149 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.004393 0.000300 NO Displacement 0.168713 0.001200 NO Energy change -0.016354 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.394760 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.938849 0.339524 -0.015145 2 C 1.501562 1.557680 -0.005080 3 N 2.795552 1.805940 0.004384 4 C 3.550732 0.701728 0.002878 5 C 3.075763 -0.593008 -0.007074 6 C 1.688751 -0.773407 -0.016161 7 N 1.101726 -1.965665 -0.024337 8 N 4.142308 -1.494717 -0.005493 9 C 5.211001 -0.767585 0.005195 10 N 4.912020 0.589843 0.011120 11 H 1.660114 -2.791417 -0.026333 12 H 0.095795 -2.036872 -0.027612 13 H 6.212824 -1.124397 0.010128 14 N -3.765338 1.609523 0.006596 15 C -2.389520 1.611525 -0.008178 16 O -1.733535 2.637175 -0.007941 17 N -1.839267 0.363899 -0.020259 18 C -2.495092 -0.837812 -0.022000 19 O -1.870685 -1.895263 -0.027221 20 C -3.955657 -0.759926 -0.007169 21 C -4.724691 -2.053899 -0.028617 22 C -4.508272 0.448082 0.007990 23 H -0.806030 0.333628 -0.023835 24 H -5.569778 0.584660 0.023778 25 H -4.155645 -2.818264 0.481993 26 H -4.887242 -2.390613 -1.047756 27 H -5.685416 -1.944905 0.460146 28 H 5.551444 1.351991 0.019625 29 H -4.210983 2.502015 0.018863 30 H 0.817247 2.377604 -0.004932 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1374.9980383783 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:22:43 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000246 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:22:43 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1627 shell pairs There are 11044 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:22:44 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 -910.9176239624 6.13E-04 2 -910.9233050499 1.59E-04 3 -910.9235716453 3.58E-05 4 -910.9235830677 1.37E-05 5 -910.9235844477 3.10E-06 6 -910.9235844791 1.11E-06 7 -910.9235844785 4.47E-07 8 -910.9235844844 2.33E-07 9 -910.9235845003 5.18E-08 Convergence criterion met --------------------------------------- SCF time: CPU 7.74 s wall 7.93 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:22:52 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905259 2 C 0.377553 3 N -0.761741 4 C 0.830011 5 C 0.051822 6 C 0.936292 7 N -1.009857 8 N -0.671784 9 C 0.391973 10 N -0.979109 11 H 0.371541 12 H 0.408674 13 H 0.279016 14 N -1.017785 15 C 1.233829 16 O -0.648470 17 N -1.132385 18 C 0.993463 19 O -0.667207 20 C -0.313868 21 C -0.575217 22 C 0.254107 23 H 0.496365 24 H 0.285590 25 H 0.253978 26 H 0.228248 27 H 0.205721 28 H 0.388642 29 H 0.392603 30 H 0.303255 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -2.0067 Y 0.0308 Z 0.0588 Tot 2.0078 Quadrupole Moments (Debye-Ang) XX -51.8702 XY -3.3749 YY -120.1735 XZ -0.0099 YZ 0.0404 ZZ -112.6139 Traceless Quadrupole Moments (Debye-Ang) QXX 129.0471 QYY -75.8628 QZZ -53.1842 QXY -10.1247 QXZ -0.0298 QYZ 0.1212 Octapole Moments (Debye-Ang^2) XXX 23.8510 XXY 66.2498 XYY -24.3425 YYY -24.1657 XXZ 3.0387 XYZ -0.4228 YYZ 1.5003 XZZ -6.2337 YZZ 2.2221 ZZZ 2.1104 Traceless Octapole Moments (Debye-Ang^2) XXX 418.2927 YYY -761.2411 ZZZ -28.1884 XXY 860.8287 XXZ 25.6320 XYY -344.9623 XYZ -6.3414 XZZ -73.3304 YYZ 2.5564 YZZ -99.5877 Hexadecapole Moments (Debye-Ang^3) XXXX -4814.0020 XXXY -39.8938 XXYY -1373.4272 XYYY -61.3684 YYYY -1477.4713 XXXZ -8.9344 XXYZ 1.9880 XYYZ -2.8783 YYYZ -4.8184 XXZZ -1285.4301 XYZZ -0.8804 YYZZ -257.9071 XZZZ -1.6559 YZZZ -2.2541 ZZZZ -106.2660 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57005.7127 XXXY 407.5688 XXXZ -332.0248 XXYY -22178.6858 XXYZ 281.1990 XXZZ -34827.0269 XYYY -1847.2636 XYYZ -100.1946 XYZZ 1439.6948 XZZZ 432.2194 YYYY 14576.6017 YYYZ -288.5646 YYZZ 7602.0841 YZZZ 7.3656 ZZZZ 27224.9428 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:22:52 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002827 0.0001042 -0.0020656 -0.0009990 -0.0019318 0.0010420 2 0.0020533 0.0011779 -0.0004729 0.0002590 0.0008249 -0.0008739 3 0.0000546 0.0000406 -0.0000013 -0.0000660 0.0000932 -0.0001116 7 8 9 10 11 12 1 0.0004639 0.0009784 0.0027473 -0.0004659 -0.0000754 -0.0001962 2 -0.0006371 0.0006483 -0.0008938 -0.0015564 -0.0000922 -0.0000063 3 0.0000641 -0.0000071 -0.0000894 0.0000556 -0.0000317 0.0000378 13 14 15 16 17 18 1 0.0002330 0.0005927 0.0001721 -0.0003756 -0.0003281 -0.0003090 2 0.0000053 -0.0000339 -0.0004745 -0.0004968 0.0005258 0.0005149 3 0.0000442 0.0000128 -0.0000760 0.0000378 0.0001038 0.0003218 19 20 21 22 23 24 1 0.0004021 -0.0007846 0.0001387 0.0001355 0.0000040 -0.0001138 2 -0.0004031 -0.0001437 -0.0001410 0.0003021 0.0000057 -0.0001235 3 0.0000718 0.0000783 -0.0000807 -0.0003885 -0.0000568 0.0000283 25 26 27 28 29 30 1 0.0002734 -0.0000531 0.0003175 -0.0002176 -0.0001203 0.0001486 2 -0.0001924 0.0001261 0.0004809 -0.0003605 0.0000693 -0.0000915 3 -0.0004376 -0.0003972 0.0007971 0.0000060 -0.0000883 -0.0000154 Max gradient component = 2.747E-03 RMS gradient = 6.281E-04 Gradient time: CPU 7.99 s wall 9.22 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:23:01 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 23 Coordinates (Angstroms) ATOM X Y Z 1 N 0.938849 0.339524 -0.015145 2 C 1.501562 1.557680 -0.005080 3 N 2.795552 1.805940 0.004384 4 C 3.550732 0.701728 0.002878 5 C 3.075763 -0.593008 -0.007074 6 C 1.688751 -0.773407 -0.016161 7 N 1.101726 -1.965665 -0.024337 8 N 4.142308 -1.494717 -0.005493 9 C 5.211001 -0.767585 0.005195 10 N 4.912020 0.589843 0.011120 11 H 1.660114 -2.791417 -0.026333 12 H 0.095795 -2.036872 -0.027612 13 H 6.212824 -1.124397 0.010128 14 N -3.765338 1.609523 0.006596 15 C -2.389520 1.611525 -0.008178 16 O -1.733535 2.637175 -0.007941 17 N -1.839267 0.363899 -0.020259 18 C -2.495092 -0.837812 -0.022000 19 O -1.870685 -1.895263 -0.027221 20 C -3.955657 -0.759926 -0.007169 21 C -4.724691 -2.053899 -0.028617 22 C -4.508272 0.448082 0.007990 23 H -0.806030 0.333628 -0.023835 24 H -5.569778 0.584660 0.023778 25 H -4.155645 -2.818264 0.481993 26 H -4.887242 -2.390613 -1.047756 27 H -5.685416 -1.944905 0.460146 28 H 5.551444 1.351991 0.019625 29 H -4.210983 2.502015 0.018863 30 H 0.817247 2.377604 -0.004932 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.923584500 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000032 0.001562 0.004128 0.004853 0.008196 0.010285 0.010695 0.010829 0.011842 0.012328 0.013022 0.013693 0.014422 0.015680 0.017676 0.019039 0.019961 0.021809 0.025123 0.025223 0.027128 0.029760 0.029906 0.032745 0.037671 0.039009 0.039785 0.046250 0.046902 0.061990 0.067957 0.079836 0.085970 0.093091 0.099085 0.102022 0.118863 0.131499 0.137104 0.148019 0.158026 0.162659 0.171852 0.186438 0.194695 0.203837 0.206817 0.215291 0.220480 0.230770 0.241612 0.254548 0.260511 0.290993 0.301509 0.313160 0.321014 0.322621 0.343694 0.352100 0.361688 0.368930 0.371367 0.383771 0.390963 0.400410 0.426312 0.427058 0.437882 0.447236 0.457305 0.460353 0.472012 0.479624 0.494222 0.514746 0.517693 0.527293 0.551412 0.555845 0.563105 0.582057 0.685014 0.863441 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.000100 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00105272 Calculated Step too Large. Step scaled by 0.332064 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.003301 0.000300 NO Displacement 0.169413 0.001200 NO Energy change -0.000384 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.397686 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.936785 0.340337 -0.020328 2 C 1.500893 1.558062 -0.006208 3 N 2.795041 1.806786 0.006582 4 C 3.549685 0.702030 0.002947 5 C 3.073826 -0.592237 -0.011308 6 C 1.686506 -0.771952 -0.022753 7 N 1.099256 -1.964040 -0.035018 8 N 4.138740 -1.494669 -0.010836 9 C 5.207612 -0.767865 0.003000 10 N 4.910896 0.590026 0.011503 11 H 1.658012 -2.789581 -0.037861 12 H 0.093391 -2.035811 -0.039444 13 H 6.208593 -1.126821 0.009872 14 N -3.763753 1.609507 0.016009 15 C -2.387701 1.611483 -0.004491 16 O -1.731353 2.636861 -0.007292 17 N -1.837782 0.363250 -0.018974 18 C -2.494055 -0.838284 -0.021900 19 O -1.871316 -1.896496 -0.031376 20 C -3.953971 -0.759543 -0.001187 21 C -4.720437 -2.053556 -0.026219 22 C -4.506962 0.448038 0.018743 23 H -0.804281 0.332263 -0.025966 24 H -5.568104 0.585372 0.040182 25 H -4.211267 -2.790459 0.579440 26 H -4.780380 -2.446017 -1.036746 27 H -5.728320 -1.921723 0.348089 28 H 5.551038 1.351585 0.022670 29 H -4.208861 2.502174 0.031422 30 H 0.816806 2.378350 -0.005003 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.3112684138 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:23:01 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:23:01 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11038 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:23:02 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 -910.9164509817 6.11E-04 2 -910.9236303908 1.60E-04 3 -910.9238974426 3.73E-05 4 -910.9239088948 1.38E-05 5 -910.9239103431 2.91E-06 6 -910.9239104030 9.40E-07 7 -910.9239103907 3.74E-07 8 -910.9239103932 1.86E-07 9 -910.9239104217 4.67E-08 Convergence criterion met --------------------------------------- SCF time: CPU 7.93 s wall 9.45 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:23:11 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905984 2 C 0.377124 3 N -0.761245 4 C 0.829841 5 C 0.052135 6 C 0.937064 7 N -1.010012 8 N -0.671866 9 C 0.391667 10 N -0.979123 11 H 0.371481 12 H 0.408814 13 H 0.278904 14 N -1.017838 15 C 1.233504 16 O -0.648449 17 N -1.132286 18 C 0.993254 19 O -0.666130 20 C -0.314865 21 C -0.569065 22 C 0.252966 23 H 0.496934 24 H 0.285436 25 H 0.249506 26 H 0.229969 27 H 0.203560 28 H 0.388875 29 H 0.392530 30 H 0.303298 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9942 Y 0.0317 Z 0.0796 Tot 1.9961 Quadrupole Moments (Debye-Ang) XX -51.9064 XY -3.3685 YY -120.2078 XZ -0.0460 YZ 0.0851 ZZ -112.6136 Traceless Quadrupole Moments (Debye-Ang) QXX 129.0085 QYY -75.8955 QZZ -53.1130 QXY -10.1054 QXZ -0.1380 QYZ 0.2553 Octapole Moments (Debye-Ang^2) XXX 23.8416 XXY 66.1242 XYY -24.3219 YYY -24.0008 XXZ 3.6002 XYZ -0.6659 YYZ 1.5476 XZZ -6.0035 YZZ 2.0874 ZZZ 2.2000 Traceless Octapole Moments (Debye-Ang^2) XXX 415.9786 YYY -757.9100 ZZZ -33.1293 XXY 859.2311 XXZ 31.9592 XYY -345.3773 XYZ -9.9879 XZZ -70.6012 YYZ 1.1700 YZZ -101.3211 Hexadecapole Moments (Debye-Ang^3) XXXX -4806.7926 XXXY -39.7500 XXYY -1371.6923 XYYY -62.1274 YYYY -1478.5270 XXXZ -5.3730 XXYZ 2.5114 XYYZ -2.2417 YYYZ -5.5811 XXZZ -1286.0217 XYZZ -0.9879 YYZZ -257.3643 XZZZ 1.6362 YZZZ -3.6649 ZZZZ -106.2933 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57096.4415 XXXY 455.1922 XXXZ -295.1324 XXYY -22111.6433 XXYZ 354.7442 XXZZ -34984.7982 XYYY -1894.4391 XYYZ -145.6973 XYZZ 1439.2470 XZZZ 440.8296 YYYY 14441.2604 YYYZ -312.8819 YYZZ 7670.3829 YZZZ -41.8624 ZZZZ 27314.4153 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:23:11 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002896 0.0003570 -0.0015268 -0.0008712 -0.0011998 0.0008900 2 0.0014303 0.0004867 -0.0000008 -0.0002096 0.0006257 -0.0003181 3 0.0000230 -0.0000722 0.0001093 0.0001373 0.0000393 -0.0000116 7 8 9 10 11 12 1 0.0001777 0.0006532 0.0018101 -0.0000557 -0.0000249 -0.0001633 2 -0.0004586 0.0004006 -0.0004434 -0.0008993 -0.0000681 -0.0000253 3 0.0000713 -0.0000502 -0.0001216 -0.0001558 -0.0000298 -0.0000382 13 14 15 16 17 18 1 0.0001131 0.0002193 0.0002867 -0.0003044 -0.0003016 -0.0002229 2 -0.0001144 -0.0000757 0.0000374 -0.0004980 0.0004832 0.0002306 3 0.0001489 -0.0000939 -0.0000254 -0.0000674 0.0003137 -0.0001634 19 20 21 22 23 24 1 0.0004162 -0.0000709 0.0003509 0.0000701 0.0001114 -0.0000383 2 -0.0003431 -0.0001536 0.0003881 0.0000210 -0.0001886 0.0000005 3 0.0002566 0.0004088 0.0008758 -0.0004816 -0.0000587 0.0001516 25 26 27 28 29 30 1 0.0003960 -0.0006191 -0.0000351 -0.0001792 -0.0000350 0.0000861 2 -0.0000553 -0.0000011 -0.0000021 -0.0002997 0.0000674 -0.0000166 3 -0.0006702 -0.0003533 -0.0000692 0.0000009 -0.0000635 -0.0000105 Max gradient component = 1.810E-03 RMS gradient = 4.453E-04 Gradient time: CPU 8.07 s wall 9.40 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:23:21 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 24 Coordinates (Angstroms) ATOM X Y Z 1 N 0.936785 0.340337 -0.020328 2 C 1.500893 1.558062 -0.006208 3 N 2.795041 1.806786 0.006582 4 C 3.549685 0.702030 0.002947 5 C 3.073826 -0.592237 -0.011308 6 C 1.686506 -0.771952 -0.022753 7 N 1.099256 -1.964040 -0.035018 8 N 4.138740 -1.494669 -0.010836 9 C 5.207612 -0.767865 0.003000 10 N 4.910896 0.590026 0.011503 11 H 1.658012 -2.789581 -0.037861 12 H 0.093391 -2.035811 -0.039444 13 H 6.208593 -1.126821 0.009872 14 N -3.763753 1.609507 0.016009 15 C -2.387701 1.611483 -0.004491 16 O -1.731353 2.636861 -0.007292 17 N -1.837782 0.363250 -0.018974 18 C -2.494055 -0.838284 -0.021900 19 O -1.871316 -1.896496 -0.031376 20 C -3.953971 -0.759543 -0.001187 21 C -4.720437 -2.053556 -0.026219 22 C -4.506962 0.448038 0.018743 23 H -0.804281 0.332263 -0.025966 24 H -5.568104 0.585372 0.040182 25 H -4.211267 -2.790459 0.579440 26 H -4.780380 -2.446017 -1.036746 27 H -5.728320 -1.921723 0.348089 28 H 5.551038 1.351585 0.022670 29 H -4.208861 2.502174 0.031422 30 H 0.816806 2.378350 -0.005003 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.923910422 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000230 0.001598 0.004168 0.004838 0.008057 0.010280 0.010364 0.010715 0.011849 0.012261 0.012773 0.013704 0.014415 0.015385 0.017391 0.018442 0.020000 0.021356 0.024863 0.025216 0.026819 0.029614 0.029873 0.032660 0.035362 0.038934 0.039884 0.046013 0.047067 0.061675 0.068034 0.079145 0.085748 0.093365 0.098179 0.101093 0.118870 0.131465 0.137387 0.147273 0.158040 0.160758 0.171890 0.182959 0.188597 0.203936 0.208945 0.209298 0.219463 0.223866 0.230772 0.241691 0.260432 0.272063 0.291203 0.310152 0.320985 0.322976 0.339587 0.348018 0.361585 0.363570 0.371849 0.382570 0.391020 0.401079 0.426817 0.428225 0.437534 0.439135 0.457547 0.458855 0.471934 0.478485 0.491657 0.514785 0.520066 0.527384 0.551302 0.555722 0.562943 0.581988 0.683751 0.861614 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00081009 Calculated Step too Large. Step scaled by 0.375020 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.002131 0.000300 NO Displacement 0.173252 0.001200 NO Energy change -0.000326 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.400393 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.936105 0.340719 -0.020176 2 C 1.500676 1.558331 -0.005084 3 N 2.794852 1.807292 0.005372 4 C 3.549396 0.702392 -0.000427 5 C 3.073188 -0.591700 -0.016036 6 C 1.685697 -0.771195 -0.026320 7 N 1.098256 -1.963044 -0.038451 8 N 4.137001 -1.494418 -0.017035 9 C 5.205696 -0.767403 -0.002769 10 N 4.910438 0.590798 0.007656 11 H 1.657322 -2.788347 -0.046084 12 H 0.092498 -2.035304 -0.040385 13 H 6.206287 -1.127257 0.004127 14 N -3.762451 1.609414 0.025135 15 C -2.386378 1.610424 0.002614 16 O -1.729264 2.635342 0.002661 17 N -1.837087 0.361799 -0.017174 18 C -2.494684 -0.839046 -0.022326 19 O -1.874371 -1.898484 -0.036166 20 C -3.954111 -0.759004 0.000605 21 C -4.717923 -2.053195 -0.026671 22 C -4.506792 0.448416 0.024934 23 H -0.803364 0.330176 -0.025409 24 H -5.567363 0.588562 0.047109 25 H -4.280113 -2.755941 0.669233 26 H -4.676119 -2.501775 -1.014425 27 H -5.759794 -1.903772 0.228773 28 H 5.550976 1.352127 0.020435 29 H -4.206598 2.502477 0.044542 30 H 0.816562 2.378685 -0.000710 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.4742341591 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:23:21 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:23:21 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1625 shell pairs There are 11039 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:23:21 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 -910.9165579312 6.06E-04 2 -910.9238930697 1.61E-04 3 -910.9241621746 3.76E-05 4 -910.9241732128 1.32E-05 5 -910.9241746278 3.00E-06 6 -910.9241746465 9.35E-07 7 -910.9241746464 3.72E-07 8 -910.9241746344 1.83E-07 9 -910.9241746308 4.43E-08 Convergence criterion met --------------------------------------- SCF time: CPU 7.59 s wall 7.64 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:23:29 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.906374 2 C 0.376958 3 N -0.761053 4 C 0.829936 5 C 0.052333 6 C 0.937642 7 N -1.010041 8 N -0.671920 9 C 0.391411 10 N -0.979204 11 H 0.371492 12 H 0.408627 13 H 0.278791 14 N -1.017918 15 C 1.233440 16 O -0.648534 17 N -1.132175 18 C 0.993090 19 O -0.664997 20 C -0.316016 21 C -0.563964 22 C 0.251946 23 H 0.497130 24 H 0.285342 25 H 0.245260 26 H 0.231872 27 H 0.201925 28 H 0.389094 29 H 0.392501 30 H 0.303406 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9809 Y 0.0358 Z 0.0830 Tot 1.9830 Quadrupole Moments (Debye-Ang) XX -51.9452 XY -3.3731 YY -120.2290 XZ -0.0978 YZ 0.0901 ZZ -112.6020 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9406 QYY -75.9107 QZZ -53.0298 QXY -10.1193 QXZ -0.2934 QYZ 0.2702 Octapole Moments (Debye-Ang^2) XXX 23.9729 XXY 66.1991 XYY -24.2941 YYY -23.7270 XXZ 3.6683 XYZ -0.7337 YYZ 1.4603 XZZ -5.8577 YZZ 1.9672 ZZZ 2.3520 Traceless Octapole Moments (Debye-Ang^2) XXX 415.2033 YYY -755.8591 ZZZ -32.0456 XXY 859.6684 XXZ 32.5825 XYY -345.8745 XYZ -11.0051 XZZ -69.3288 YYZ -0.5369 YZZ -103.8093 Hexadecapole Moments (Debye-Ang^3) XXXX -4804.4617 XXXY -39.8164 XXYY -1370.6836 XYYY -63.1781 YYYY -1479.0747 XXXZ -1.7935 XXYZ 2.6794 XYYZ -1.3030 YYYZ -6.8123 XXZZ -1286.8685 XYZZ -1.0524 YYZZ -256.7995 XZZZ 4.7267 YZZZ -5.4926 ZZZZ -106.3225 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57145.7053 XXXY 501.3858 XXXZ -261.6765 XXYY -22048.8886 XXYZ 418.3302 XXZZ -35096.8167 XYYY -1951.5926 XYYZ -161.2686 XYZZ 1450.2068 XZZZ 422.9451 YYYY 14320.2988 YYYZ -304.3092 YYZZ 7728.5898 YZZZ -114.0210 ZZZZ 27368.2269 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:23:29 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004460 0.0005169 -0.0013173 -0.0005824 -0.0005630 0.0007730 2 0.0011427 0.0001775 0.0001853 -0.0006160 0.0004736 -0.0002860 3 0.0001473 -0.0000449 -0.0000042 0.0001360 0.0001534 -0.0003839 7 8 9 10 11 12 1 0.0000246 0.0003540 0.0009068 0.0001799 0.0000255 -0.0001104 2 -0.0002239 0.0001525 -0.0001163 -0.0003547 -0.0000119 -0.0000229 3 0.0002037 0.0000019 -0.0002353 -0.0001042 -0.0001013 0.0000802 13 14 15 16 17 18 1 0.0000232 -0.0000173 0.0002299 -0.0002734 -0.0002825 -0.0002471 2 -0.0001487 -0.0000132 0.0001131 -0.0005117 0.0005689 0.0001803 3 0.0001932 -0.0001390 -0.0000798 -0.0000452 0.0002883 -0.0004227 19 20 21 22 23 24 1 0.0003179 0.0003748 0.0006838 0.0000378 0.0002392 0.0000861 2 -0.0003831 -0.0002055 0.0008432 -0.0004173 -0.0003050 0.0003145 3 0.0002786 0.0006105 0.0015158 -0.0003587 -0.0000706 0.0001440 25 26 27 28 29 30 1 0.0003176 -0.0010598 -0.0001299 -0.0001058 -0.0000038 0.0000477 2 0.0000687 -0.0000371 -0.0004938 -0.0001963 0.0000873 0.0000357 3 -0.0005942 -0.0005033 -0.0006974 0.0000300 -0.0000273 0.0000288 Max gradient component = 1.516E-03 RMS gradient = 4.203E-04 Gradient time: CPU 8.00 s wall 8.11 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:23:38 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 25 Coordinates (Angstroms) ATOM X Y Z 1 N 0.936105 0.340719 -0.020176 2 C 1.500676 1.558331 -0.005084 3 N 2.794852 1.807292 0.005372 4 C 3.549396 0.702392 -0.000427 5 C 3.073188 -0.591700 -0.016036 6 C 1.685697 -0.771195 -0.026320 7 N 1.098256 -1.963044 -0.038451 8 N 4.137001 -1.494418 -0.017035 9 C 5.205696 -0.767403 -0.002769 10 N 4.910438 0.590798 0.007656 11 H 1.657322 -2.788347 -0.046084 12 H 0.092498 -2.035304 -0.040385 13 H 6.206287 -1.127257 0.004127 14 N -3.762451 1.609414 0.025135 15 C -2.386378 1.610424 0.002614 16 O -1.729264 2.635342 0.002661 17 N -1.837087 0.361799 -0.017174 18 C -2.494684 -0.839046 -0.022326 19 O -1.874371 -1.898484 -0.036166 20 C -3.954111 -0.759004 0.000605 21 C -4.717923 -2.053195 -0.026671 22 C -4.506792 0.448416 0.024934 23 H -0.803364 0.330176 -0.025409 24 H -5.567363 0.588562 0.047109 25 H -4.280113 -2.755941 0.669233 26 H -4.676119 -2.501775 -1.014425 27 H -5.759794 -1.903772 0.228773 28 H 5.550976 1.352127 0.020435 29 H -4.206598 2.502477 0.044542 30 H 0.816562 2.378685 -0.000710 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924174631 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000525 0.001862 0.004207 0.004799 0.007963 0.010125 0.010300 0.010719 0.011848 0.012085 0.012618 0.013787 0.014346 0.014973 0.017283 0.018176 0.020004 0.021064 0.024576 0.025246 0.026575 0.029650 0.029900 0.032615 0.035138 0.038779 0.039870 0.045872 0.047053 0.061200 0.068006 0.078227 0.084460 0.093459 0.097089 0.100573 0.118873 0.131358 0.136994 0.146626 0.156687 0.158224 0.171636 0.177418 0.188304 0.203369 0.207451 0.210768 0.218663 0.223769 0.230797 0.241685 0.260458 0.280761 0.291202 0.310173 0.321297 0.324384 0.339009 0.348937 0.361563 0.363724 0.371910 0.382819 0.391116 0.402136 0.427120 0.429114 0.437602 0.438772 0.457548 0.458683 0.471937 0.478851 0.491248 0.514868 0.521856 0.527406 0.551354 0.555653 0.563011 0.581935 0.683414 0.861043 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00050132 Calculated Step too Large. Step scaled by 0.486387 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.001298 0.000300 NO Displacement 0.166309 0.001200 NO Energy change -0.000264 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.401699 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.936041 0.341236 -0.033282 2 C 1.502157 1.558117 -0.010814 3 N 2.796620 1.806352 0.011404 4 C 3.549905 0.700796 0.003354 5 C 3.072170 -0.592828 -0.019951 6 C 1.684301 -0.770697 -0.036635 7 N 1.095437 -1.961700 -0.058229 8 N 4.133671 -1.496643 -0.021439 9 C 5.202545 -0.770163 -0.001787 10 N 4.910417 0.588663 0.012300 11 H 1.653600 -2.787688 -0.058410 12 H 0.089658 -2.032907 -0.067349 13 H 6.202561 -1.131289 0.006440 14 N -3.765550 1.610260 0.034623 15 C -2.389284 1.613781 0.011008 16 O -1.733978 2.639888 0.007036 17 N -1.837785 0.365697 -0.007821 18 C -2.493785 -0.835978 -0.020050 19 O -1.873134 -1.894795 -0.042108 20 C -3.952992 -0.758032 0.003403 21 C -4.711707 -2.054663 -0.022326 22 C -4.508241 0.447987 0.031596 23 H -0.804184 0.335476 -0.021511 24 H -5.568960 0.585508 0.056926 25 H -4.347975 -2.715549 0.753500 26 H -4.569111 -2.558566 -0.972751 27 H -5.773830 -1.896123 0.117376 28 H 5.552043 1.349176 0.027616 29 H -4.210895 2.502628 0.054823 30 H 0.818822 2.379125 -0.009391 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.5488998290 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:23:38 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:23:38 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1626 shell pairs There are 11043 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:23:38 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 -910.9167021164 6.71E-04 2 -910.9240601178 1.62E-04 3 -910.9243276960 4.05E-05 4 -910.9243429191 1.56E-05 5 -910.9243446960 3.47E-06 6 -910.9243447907 1.42E-06 7 -910.9243448187 5.71E-07 8 -910.9243448405 2.88E-07 9 -910.9243448275 5.63E-08 Convergence criterion met --------------------------------------- SCF time: CPU 7.81 s wall 7.85 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:23:46 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.906501 2 C 0.376600 3 N -0.760826 4 C 0.830259 5 C 0.052693 6 C 0.938305 7 N -1.010288 8 N -0.672076 9 C 0.391045 10 N -0.979400 11 H 0.371298 12 H 0.408952 13 H 0.278571 14 N -1.017947 15 C 1.232943 16 O -0.648397 17 N -1.131866 18 C 0.993347 19 O -0.664389 20 C -0.316621 21 C -0.560765 22 C 0.251239 23 H 0.497009 24 H 0.285372 25 H 0.241494 26 H 0.234250 27 H 0.200883 28 H 0.389382 29 H 0.392468 30 H 0.302967 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9790 Y 0.0240 Z 0.1077 Tot 1.9821 Quadrupole Moments (Debye-Ang) XX -51.9659 XY -3.3209 YY -120.2737 XZ -0.1165 YZ 0.0620 ZZ -112.5907 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9326 QYY -75.9907 QZZ -52.9419 QXY -9.9628 QXZ -0.3494 QYZ 0.1861 Octapole Moments (Debye-Ang^2) XXX 23.9300 XXY 66.0640 XYY -24.2106 YYY -24.0003 XXZ 4.2952 XYZ -0.9220 YYZ 1.3115 XZZ -5.7295 YZZ 1.8321 ZZZ 2.5578 Traceless Octapole Moments (Debye-Ang^2) XXX 413.0414 YYY -755.0663 ZZZ -35.1135 XXY 859.2719 XXZ 39.9340 XYY -345.1289 XYZ -13.8306 XZZ -67.9125 YYZ -4.8205 YZZ -104.2056 Hexadecapole Moments (Debye-Ang^3) XXXX -4801.8462 XXXY -38.9039 XXYY -1370.5147 XYYY -60.9185 YYYY -1481.2408 XXXZ 3.0405 XXYZ 2.0043 XYYZ -0.5936 YYYZ -8.1647 XXZZ -1287.2168 XYZZ -0.3770 YYZZ -256.5711 XZZZ 6.9777 YZZZ -7.7945 ZZZZ -106.5139 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57204.2851 XXXY 424.0625 XXXZ -104.8507 XXYY -22040.0982 XXYZ 407.8543 XXZZ -35164.1869 XYYY -1887.4666 XYYZ -203.7001 XYZZ 1463.4041 XZZZ 308.5508 YYYY 14255.2586 YYYZ -265.0762 YYZZ 7784.8396 YZZZ -142.7781 ZZZZ 27379.3473 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:23:46 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004044 0.0004777 -0.0006638 -0.0001197 0.0004214 0.0005166 2 0.0003118 -0.0001484 0.0003107 -0.0008982 0.0000466 0.0002310 3 -0.0002319 -0.0003992 0.0006069 0.0004863 -0.0003356 0.0005762 7 8 9 10 11 12 1 -0.0002639 -0.0001108 -0.0005319 0.0004604 0.0000492 -0.0000802 2 -0.0000448 -0.0001325 0.0002624 0.0004218 -0.0000244 -0.0000701 3 -0.0000968 -0.0000183 -0.0000907 -0.0005437 0.0000684 -0.0002700 13 14 15 16 17 18 1 -0.0000812 -0.0001322 0.0002741 -0.0002232 -0.0002995 -0.0001458 2 -0.0000959 0.0000252 0.0002818 -0.0003056 0.0003031 -0.0001326 3 0.0002252 -0.0002040 0.0001440 -0.0003024 0.0006762 -0.0006476 19 20 21 22 23 24 1 0.0002509 0.0006425 0.0001461 -0.0001138 0.0002323 0.0001347 2 -0.0001584 -0.0001913 0.0010288 -0.0004143 -0.0001817 0.0002128 3 0.0003390 0.0006682 0.0016060 -0.0006062 0.0000371 0.0003680 25 26 27 28 29 30 1 0.0003311 -0.0007911 -0.0000680 -0.0000317 0.0000692 0.0000554 2 0.0001752 -0.0001006 -0.0006779 -0.0000580 0.0000376 -0.0000143 3 -0.0005682 -0.0005173 -0.0008341 -0.0000430 0.0000342 -0.0001267 Max gradient component = 1.606E-03 RMS gradient = 4.037E-04 Gradient time: CPU 7.95 s wall 8.06 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:23:54 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 26 Coordinates (Angstroms) ATOM X Y Z 1 N 0.936041 0.341236 -0.033282 2 C 1.502157 1.558117 -0.010814 3 N 2.796620 1.806352 0.011404 4 C 3.549905 0.700796 0.003354 5 C 3.072170 -0.592828 -0.019951 6 C 1.684301 -0.770697 -0.036635 7 N 1.095437 -1.961700 -0.058229 8 N 4.133671 -1.496643 -0.021439 9 C 5.202545 -0.770163 -0.001787 10 N 4.910417 0.588663 0.012300 11 H 1.653600 -2.787688 -0.058410 12 H 0.089658 -2.032907 -0.067349 13 H 6.202561 -1.131289 0.006440 14 N -3.765550 1.610260 0.034623 15 C -2.389284 1.613781 0.011008 16 O -1.733978 2.639888 0.007036 17 N -1.837785 0.365697 -0.007821 18 C -2.493785 -0.835978 -0.020050 19 O -1.873134 -1.894795 -0.042108 20 C -3.952992 -0.758032 0.003403 21 C -4.711707 -2.054663 -0.022326 22 C -4.508241 0.447987 0.031596 23 H -0.804184 0.335476 -0.021511 24 H -5.568960 0.585508 0.056926 25 H -4.347975 -2.715549 0.753500 26 H -4.569111 -2.558566 -0.972751 27 H -5.773830 -1.896123 0.117376 28 H 5.552043 1.349176 0.027616 29 H -4.210895 2.502628 0.054823 30 H 0.818822 2.379125 -0.009391 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924344828 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000601 0.002986 0.004292 0.004864 0.007647 0.009723 0.010306 0.010716 0.011853 0.011917 0.012549 0.013796 0.014619 0.014800 0.017052 0.018401 0.020122 0.021199 0.025121 0.025559 0.027713 0.029657 0.030016 0.032638 0.034935 0.038681 0.039876 0.046024 0.047115 0.061092 0.067936 0.080376 0.084015 0.093477 0.097859 0.100584 0.118875 0.131308 0.136462 0.147294 0.157472 0.158214 0.171488 0.181518 0.188314 0.204214 0.208547 0.212665 0.219986 0.224515 0.231034 0.241680 0.260484 0.286265 0.291775 0.310347 0.321308 0.325491 0.338078 0.349094 0.361552 0.364270 0.371897 0.382631 0.391281 0.401676 0.427092 0.429251 0.435213 0.438064 0.457602 0.458557 0.471914 0.478234 0.490010 0.514842 0.521725 0.527365 0.551505 0.555569 0.562901 0.581843 0.682536 0.859965 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00031078 Calculated Step too Large. Step scaled by 0.589909 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.000717 0.000300 NO Displacement 0.175519 0.001200 NO Energy change -0.000170 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.402557 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.934094 0.340404 -0.011796 2 C 1.500066 1.557719 0.003670 3 N 2.794922 1.807649 0.003703 4 C 3.548791 0.702624 -0.007706 5 C 3.071167 -0.591232 -0.023908 6 C 1.683309 -0.770307 -0.028213 7 N 1.096070 -1.962006 -0.042676 8 N 4.133050 -1.494629 -0.030855 9 C 5.202145 -0.768155 -0.017694 10 N 4.909504 0.590467 -0.003495 11 H 1.655777 -2.786707 -0.060570 12 H 0.090540 -2.035396 -0.040752 13 H 6.201764 -1.130864 -0.016318 14 N -3.762431 1.610248 0.039922 15 C -2.385915 1.611835 0.019626 16 O -1.728784 2.636828 0.031144 17 N -1.836169 0.362794 -0.012778 18 C -2.494599 -0.837601 -0.023619 19 O -1.877472 -1.898293 -0.045273 20 C -3.953511 -0.757282 -0.003249 21 C -4.711932 -2.053634 -0.027890 22 C -4.507243 0.449205 0.028123 23 H -0.802461 0.330836 -0.020745 24 H -5.567969 0.588590 0.044410 25 H -4.431843 -2.672103 0.815747 26 H -4.481186 -2.610588 -0.929613 27 H -5.781724 -1.885968 -0.004103 28 H 5.550937 1.351201 0.009656 29 H -4.206353 2.503180 0.065354 30 H 0.815996 2.378250 0.017449 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.6995975973 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:23:55 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:23:55 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11041 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:23:55 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 -910.9161029166 7.86E-04 2 -910.9241064766 1.68E-04 3 -910.9243934537 4.54E-05 4 -910.9244150161 1.81E-05 5 -910.9244172597 4.25E-06 6 -910.9244174545 1.87E-06 7 -910.9244174977 7.11E-07 8 -910.9244175144 3.41E-07 9 -910.9244175388 6.87E-08 Convergence criterion met --------------------------------------- SCF time: CPU 8.00 s wall 8.25 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:24:03 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.907128 2 C 0.376137 3 N -0.760631 4 C 0.830374 5 C 0.052668 6 C 0.939031 7 N -1.010149 8 N -0.672143 9 C 0.391062 10 N -0.979405 11 H 0.371462 12 H 0.408496 13 H 0.278676 14 N -1.017902 15 C 1.232741 16 O -0.648475 17 N -1.131923 18 C 0.993238 19 O -0.663970 20 C -0.317040 21 C -0.559153 22 C 0.250790 23 H 0.497530 24 H 0.285343 25 H 0.238395 26 H 0.236632 27 H 0.200227 28 H 0.389352 29 H 0.392413 30 H 0.303353 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9573 Y 0.0331 Z 0.0626 Tot 1.9585 Quadrupole Moments (Debye-Ang) XX -52.0394 XY -3.3780 YY -120.2599 XZ -0.2226 YZ 0.0438 ZZ -112.5873 Traceless Quadrupole Moments (Debye-Ang) QXX 128.7685 QYY -75.8931 QZZ -52.8754 QXY -10.1341 QXZ -0.6678 QYZ 0.1314 Octapole Moments (Debye-Ang^2) XXX 24.5814 XXY 66.2013 XYY -24.1857 YYY -23.7966 XXZ 3.0362 XYZ -0.6444 YYZ 0.9681 XZZ -5.6891 YZZ 1.7738 ZZZ 2.7118 Traceless Octapole Moments (Debye-Ang^2) XXX 416.3615 YYY -754.5554 ZZZ -19.7676 XXY 860.4834 XXZ 25.3950 XYY -346.9059 XYZ -9.6666 XZZ -69.4556 YYZ -5.6275 YZZ -105.9280 Hexadecapole Moments (Debye-Ang^3) XXXX -4802.0775 XXXY -40.5166 XXYY -1369.3962 XYYY -62.9597 YYYY -1480.5853 XXXZ 3.3337 XXYZ 1.5604 XYYZ 0.8292 YYYZ -9.6044 XXZZ -1287.0699 XYZZ -0.7072 YYZZ -256.2795 XZZZ 9.2465 YZZZ -9.8866 ZZZZ -106.5060 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57118.8407 XXXY 434.0084 XXXZ -253.3811 XXYY -21958.5091 XXYZ 419.5051 XXZZ -35160.3316 XYYY -1922.5070 XYYZ -114.0794 XYZZ 1488.4986 XZZZ 367.4605 YYYY 14170.0917 YYYZ -241.4830 YYZZ 7788.4174 YZZZ -178.0221 ZZZZ 27371.9142 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:24:03 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0008765 0.0004037 -0.0000535 -0.0001916 0.0001609 0.0001893 2 -0.0000867 -0.0005833 0.0004958 -0.0005202 0.0000767 0.0003559 3 0.0003536 0.0001281 -0.0004810 -0.0000212 0.0003153 -0.0006462 7 8 9 10 11 12 1 -0.0001833 -0.0000650 -0.0001428 0.0003710 0.0000607 0.0000072 2 0.0001862 -0.0000419 0.0005296 0.0001438 0.0000578 -0.0000970 3 0.0002766 -0.0000996 0.0000272 0.0000658 -0.0001886 0.0002144 13 14 15 16 17 18 1 -0.0000446 -0.0002884 0.0001963 -0.0000709 0.0000983 0.0000400 2 -0.0003598 -0.0000042 0.0006247 -0.0002208 0.0002223 -0.0002941 3 0.0000782 -0.0001084 -0.0000493 0.0000316 -0.0000674 -0.0005500 19 20 21 22 23 24 1 -0.0002566 0.0004508 0.0006691 -0.0000335 0.0002112 0.0000623 2 -0.0001325 -0.0000062 0.0012355 -0.0004893 -0.0003686 0.0002360 3 0.0001974 0.0006275 0.0018927 0.0001891 -0.0001790 -0.0000348 25 26 27 28 29 30 1 0.0003195 -0.0009666 -0.0000331 -0.0000380 0.0000726 -0.0000685 2 -0.0000479 -0.0004046 -0.0005899 -0.0000539 0.0000288 0.0001078 3 -0.0004288 -0.0005123 -0.0012728 0.0000555 0.0000154 0.0001710 Max gradient component = 1.893E-03 RMS gradient = 4.126E-04 Gradient time: CPU 7.96 s wall 8.14 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:24:12 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 27 Coordinates (Angstroms) ATOM X Y Z 1 N 0.934094 0.340404 -0.011796 2 C 1.500066 1.557719 0.003670 3 N 2.794922 1.807649 0.003703 4 C 3.548791 0.702624 -0.007706 5 C 3.071167 -0.591232 -0.023908 6 C 1.683309 -0.770307 -0.028213 7 N 1.096070 -1.962006 -0.042676 8 N 4.133050 -1.494629 -0.030855 9 C 5.202145 -0.768155 -0.017694 10 N 4.909504 0.590467 -0.003495 11 H 1.655777 -2.786707 -0.060570 12 H 0.090540 -2.035396 -0.040752 13 H 6.201764 -1.130864 -0.016318 14 N -3.762431 1.610248 0.039922 15 C -2.385915 1.611835 0.019626 16 O -1.728784 2.636828 0.031144 17 N -1.836169 0.362794 -0.012778 18 C -2.494599 -0.837601 -0.023619 19 O -1.877472 -1.898293 -0.045273 20 C -3.953511 -0.757282 -0.003249 21 C -4.711932 -2.053634 -0.027890 22 C -4.507243 0.449205 0.028123 23 H -0.802461 0.330836 -0.020745 24 H -5.567969 0.588590 0.044410 25 H -4.431843 -2.672103 0.815747 26 H -4.481186 -2.610588 -0.929613 27 H -5.781724 -1.885968 -0.004103 28 H 5.550937 1.351201 0.009656 29 H -4.206353 2.503180 0.065354 30 H 0.815996 2.378250 0.017449 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924417539 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001008 0.003912 0.004656 0.004973 0.007712 0.009542 0.010331 0.010718 0.011848 0.011995 0.012574 0.013870 0.014562 0.014817 0.017321 0.018528 0.020098 0.021206 0.025152 0.025817 0.028789 0.029726 0.031181 0.032674 0.034986 0.038521 0.040368 0.046165 0.047038 0.061009 0.067850 0.081597 0.084647 0.094025 0.098194 0.100819 0.118907 0.131469 0.136886 0.147300 0.157219 0.158162 0.171465 0.181864 0.188856 0.204446 0.209243 0.212655 0.220057 0.224963 0.231138 0.241686 0.260617 0.283008 0.291849 0.309807 0.321259 0.324543 0.337748 0.348971 0.361535 0.364467 0.371912 0.381928 0.391043 0.400861 0.426135 0.429391 0.432508 0.438007 0.457684 0.458439 0.471883 0.477853 0.488773 0.514818 0.519373 0.527338 0.551634 0.555449 0.562621 0.581662 0.682451 0.859093 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00006745 Step Taken. Stepsize is 0.091396 Maximum Tolerance Cnvgd? Gradient 0.000936 0.000300 NO Displacement 0.040107 0.001200 NO Energy change -0.000073 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.113195 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.937820 0.340622 -0.021879 2 C 1.503642 1.557713 -0.000650 3 N 2.798442 1.806453 0.009594 4 C 3.551752 0.701268 -0.003935 5 C 3.074138 -0.592717 -0.026053 6 C 1.686109 -0.771150 -0.035109 7 N 1.097238 -1.962025 -0.053194 8 N 4.136228 -1.496275 -0.033001 9 C 5.204932 -0.769426 -0.017064 10 N 4.912122 0.589400 0.001174 11 H 1.655036 -2.788107 -0.063529 12 H 0.091510 -2.032548 -0.055435 13 H 6.205552 -1.128753 -0.014465 14 N -3.766634 1.609952 0.041035 15 C -2.390319 1.612675 0.024772 16 O -1.734172 2.638366 0.035283 17 N -1.838969 0.364579 -0.003624 18 C -2.496243 -0.836275 -0.022201 19 O -1.877155 -1.895834 -0.048898 20 C -3.955565 -0.757805 -0.005581 21 C -4.713759 -2.055112 -0.025802 22 C -4.510341 0.448291 0.026299 23 H -0.805465 0.334193 -0.013489 24 H -5.570960 0.587713 0.042338 25 H -4.453968 -2.657465 0.836153 26 H -4.460700 -2.624065 -0.912944 27 H -5.783776 -1.887740 -0.022610 28 H 5.553645 1.350132 0.016616 29 H -4.211552 2.502496 0.064229 30 H 0.819952 2.378515 0.009520 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.2408173887 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:24:12 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:24:12 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11041 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:24:12 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 -910.9228731696 3.01E-04 2 -910.9244221615 4.94E-05 3 -910.9244466744 1.66E-05 4 -910.9244492876 9.58E-06 5 -910.9244497877 1.98E-06 6 -910.9244498251 9.20E-07 7 -910.9244498281 3.68E-07 8 -910.9244498290 1.25E-07 9 -910.9244498688 4.39E-08 Convergence criterion met --------------------------------------- SCF time: CPU 7.67 s wall 7.78 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:24:20 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905943 2 C 0.376398 3 N -0.760907 4 C 0.830625 5 C 0.052586 6 C 0.938160 7 N -1.010086 8 N -0.671950 9 C 0.391016 10 N -0.979434 11 H 0.371432 12 H 0.408430 13 H 0.278555 14 N -1.018001 15 C 1.232909 16 O -0.648411 17 N -1.131609 18 C 0.993149 19 O -0.663781 20 C -0.317015 21 C -0.559170 22 C 0.250836 23 H 0.496482 24 H 0.285353 25 H 0.237532 26 H 0.237649 27 H 0.200389 28 H 0.389348 29 H 0.392501 30 H 0.302957 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9796 Y 0.0281 Z 0.0764 Tot 1.9813 Quadrupole Moments (Debye-Ang) XX -51.9576 XY -3.3322 YY -120.2771 XZ -0.2090 YZ -0.0510 ZZ -112.5821 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9441 QYY -76.0145 QZZ -52.9296 QXY -9.9967 QXZ -0.6270 QYZ -0.1529 Octapole Moments (Debye-Ang^2) XXX 23.9432 XXY 66.2548 XYY -24.2226 YYY -23.7973 XXZ 3.4904 XYZ -0.6037 YYZ 0.8887 XZZ -5.7572 YZZ 1.7752 ZZZ 2.8772 Traceless Octapole Moments (Debye-Ang^2) XXX 413.4776 YYY -755.0537 ZZZ -22.1486 XXY 861.1240 XXZ 30.5867 XYY -345.2292 XYZ -9.0549 XZZ -68.2484 YYZ -8.4380 YZZ -106.0703 Hexadecapole Moments (Debye-Ang^3) XXXX -4807.0720 XXXY -39.2451 XXYY -1371.7945 XYYY -61.7003 YYYY -1481.1449 XXXZ 4.8509 XXYZ 0.2338 XYYZ 1.0632 YYYZ -10.9839 XXZZ -1288.8616 XYZZ -0.3198 YYZZ -256.2846 XZZZ 9.5277 YZZZ -11.0609 ZZZZ -106.5986 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57294.6926 XXXY 436.2032 XXXZ -185.5346 XXYY -22070.2282 XXYZ 350.8015 XXZZ -35224.4643 XYYY -1921.5999 XYYZ -119.9890 XYZZ 1485.3967 XZZZ 305.5236 YYYY 14251.6749 YYYZ -174.5554 YYZZ 7818.5533 YZZZ -176.2460 ZZZZ 27405.9110 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:24:20 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001872 0.0003581 -0.0002735 -0.0000537 0.0003228 0.0000905 2 0.0001760 -0.0001334 0.0002397 -0.0005270 0.0000980 -0.0000739 3 -0.0000046 -0.0000449 0.0001102 0.0001317 -0.0000380 -0.0002701 7 8 9 10 11 12 1 -0.0000911 -0.0000821 -0.0003366 0.0002479 0.0000362 0.0000028 2 -0.0000241 -0.0002208 -0.0000385 0.0003927 0.0000293 0.0000593 3 0.0001208 0.0001580 -0.0002660 -0.0000765 -0.0000325 0.0000509 13 14 15 16 17 18 1 -0.0000721 -0.0001911 -0.0000521 -0.0000573 -0.0001299 -0.0001755 2 0.0000880 0.0000562 0.0000097 -0.0001553 0.0002089 0.0002343 3 0.0001485 -0.0000411 -0.0000575 -0.0000699 0.0002508 -0.0003241 19 20 21 22 23 24 1 0.0000443 0.0006556 0.0002149 -0.0000952 0.0002622 0.0001589 2 -0.0002183 -0.0002117 0.0004855 -0.0005064 -0.0001653 0.0003724 3 0.0000616 0.0000535 0.0008918 0.0000200 0.0000293 0.0000752 25 26 27 28 29 30 1 -0.0001742 -0.0004828 0.0000114 0.0000363 0.0000225 -0.0000100 2 0.0002658 0.0001450 -0.0007119 0.0000107 0.0000580 0.0000572 3 -0.0000236 -0.0004115 -0.0004654 0.0000193 0.0000376 -0.0000336 Max gradient component = 8.918E-04 RMS gradient = 2.406E-04 Gradient time: CPU 7.94 s wall 8.11 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:24:28 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 28 Coordinates (Angstroms) ATOM X Y Z 1 N 0.937820 0.340622 -0.021879 2 C 1.503642 1.557713 -0.000650 3 N 2.798442 1.806453 0.009594 4 C 3.551752 0.701268 -0.003935 5 C 3.074138 -0.592717 -0.026053 6 C 1.686109 -0.771150 -0.035109 7 N 1.097238 -1.962025 -0.053194 8 N 4.136228 -1.496275 -0.033001 9 C 5.204932 -0.769426 -0.017064 10 N 4.912122 0.589400 0.001174 11 H 1.655036 -2.788107 -0.063529 12 H 0.091510 -2.032548 -0.055435 13 H 6.205552 -1.128753 -0.014465 14 N -3.766634 1.609952 0.041035 15 C -2.390319 1.612675 0.024772 16 O -1.734172 2.638366 0.035283 17 N -1.838969 0.364579 -0.003624 18 C -2.496243 -0.836275 -0.022201 19 O -1.877155 -1.895834 -0.048898 20 C -3.955565 -0.757805 -0.005581 21 C -4.713759 -2.055112 -0.025802 22 C -4.510341 0.448291 0.026299 23 H -0.805465 0.334193 -0.013489 24 H -5.570960 0.587713 0.042338 25 H -4.453968 -2.657465 0.836153 26 H -4.460700 -2.624065 -0.912944 27 H -5.783776 -1.887740 -0.022610 28 H 5.553645 1.350132 0.016616 29 H -4.211552 2.502496 0.064229 30 H 0.819952 2.378515 0.009520 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924449869 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001067 0.004217 0.004556 0.004853 0.007711 0.009665 0.010339 0.010719 0.011834 0.012102 0.012578 0.013866 0.014617 0.014703 0.017343 0.018463 0.020016 0.021079 0.025196 0.025800 0.028361 0.029652 0.030492 0.032680 0.037282 0.039483 0.042815 0.045691 0.047021 0.059789 0.067605 0.078903 0.082355 0.096082 0.096812 0.101068 0.118909 0.132093 0.144930 0.147726 0.156075 0.158159 0.171767 0.182626 0.188030 0.204412 0.205605 0.211965 0.219892 0.220853 0.231248 0.242169 0.259995 0.264518 0.291804 0.309550 0.321198 0.323541 0.333930 0.347818 0.361691 0.365074 0.371669 0.380108 0.390610 0.400343 0.424553 0.430035 0.433062 0.437999 0.458033 0.458335 0.471779 0.479276 0.488284 0.514234 0.516781 0.527333 0.551706 0.555431 0.562491 0.581580 0.683950 0.858045 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00002093 Step Taken. Stepsize is 0.029602 Maximum Tolerance Cnvgd? Gradient 0.000472 0.000300 NO Displacement 0.012520 0.001200 NO Energy change -0.000032 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.044016 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.937315 0.339685 -0.019119 2 C 1.502870 1.556803 0.003318 3 N 2.797875 1.805562 0.013807 4 C 3.551267 0.700666 -0.001171 5 C 3.073439 -0.593394 -0.024652 6 C 1.685536 -0.771841 -0.033473 7 N 1.096832 -1.962709 -0.057080 8 N 4.135194 -1.496748 -0.034731 9 C 5.204003 -0.770099 -0.017564 10 N 4.911501 0.588534 0.002368 11 H 1.654751 -2.788728 -0.067286 12 H 0.091077 -2.033503 -0.061428 13 H 6.204287 -1.130701 -0.018942 14 N -3.767824 1.610787 0.037781 15 C -2.391403 1.614994 0.023722 16 O -1.736291 2.641362 0.034984 17 N -1.839080 0.367220 -0.004344 18 C -2.494826 -0.834480 -0.021255 19 O -1.874138 -1.892988 -0.046583 20 C -3.954416 -0.757342 -0.006294 21 C -4.711956 -2.055605 -0.023564 22 C -4.510268 0.448401 0.022766 23 H -0.805885 0.337684 -0.013397 24 H -5.571559 0.584212 0.036244 25 H -4.445965 -2.657967 0.836865 26 H -4.460632 -2.626912 -0.909316 27 H -5.781548 -1.885354 -0.014164 28 H 5.553018 1.349282 0.016910 29 H -4.213819 2.502779 0.058913 30 H 0.819183 2.377470 0.014235 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.3095996600 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:24:28 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:24:28 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11041 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:24:29 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 -910.9252766579 1.43E-04 2 -910.9244549640 1.75E-05 3 -910.9244579577 6.15E-06 4 -910.9244583263 3.18E-06 5 -910.9244583638 7.56E-07 6 -910.9244583747 3.52E-07 7 -910.9244583778 1.20E-07 8 -910.9244583536 5.19E-08 Convergence criterion met --------------------------------------- SCF time: CPU 6.67 s wall 6.79 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:24:36 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.906167 2 C 0.376306 3 N -0.761048 4 C 0.830915 5 C 0.052691 6 C 0.938548 7 N -1.010277 8 N -0.672166 9 C 0.391021 10 N -0.979607 11 H 0.371310 12 H 0.408736 13 H 0.278546 14 N -1.018066 15 C 1.232741 16 O -0.648341 17 N -1.131595 18 C 0.993212 19 O -0.663974 20 C -0.316336 21 C -0.559340 22 C 0.250772 23 H 0.496579 24 H 0.285318 25 H 0.237643 26 H 0.237692 27 H 0.200214 28 H 0.389365 29 H 0.392496 30 H 0.302811 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9840 Y 0.0190 Z 0.0634 Tot 1.9851 Quadrupole Moments (Debye-Ang) XX -51.9684 XY -3.3049 YY -120.2703 XZ -0.1992 YZ -0.0656 ZZ -112.5904 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9239 QYY -75.9818 QZZ -52.9422 QXY -9.9148 QXZ -0.5975 QYZ -0.1968 Octapole Moments (Debye-Ang^2) XXX 23.9265 XXY 66.1938 XYY -24.1900 YYY -24.1456 XXZ 3.1311 XYZ -0.5594 YYZ 0.7368 XZZ -5.6869 YZZ 1.7623 ZZZ 2.7741 Traceless Octapole Moments (Debye-Ang^2) XXX 412.4512 YYY -756.4785 ZZZ -18.1668 XXY 861.4758 XXZ 27.0403 XYY -344.9985 XYZ -8.3913 XZZ -67.4527 YYZ -8.8735 YZZ -104.9973 Hexadecapole Moments (Debye-Ang^3) XXXX -4805.7876 XXXY -38.9393 XXYY -1371.6164 XYYY -59.9931 YYYY -1481.6768 XXXZ 3.7548 XXYZ -0.3751 XYYZ 0.9971 YYYZ -11.0878 XXZZ -1288.6761 XYZZ -0.0092 YYZZ -256.4014 XZZZ 8.7981 YZZZ -11.2050 ZZZZ -106.5817 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57292.6023 XXXY 363.7450 XXXZ -215.4965 XXYY -22065.4013 XXYZ 297.5556 XXZZ -35227.2011 XYYY -1846.9032 XYYZ -98.5551 XYZZ 1483.1582 XZZZ 314.0516 YYYY 14249.5396 YYYZ -153.3884 YYZZ 7815.8617 YZZZ -144.1672 ZZZZ 27411.3393 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:24:36 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000419 0.0000156 -0.0000591 0.0001870 0.0003308 0.0001015 2 -0.0001161 -0.0000362 0.0000553 -0.0002944 -0.0001114 0.0001327 3 -0.0000923 -0.0001449 0.0001244 0.0001175 -0.0001288 0.0004117 7 8 9 10 11 12 1 -0.0001101 -0.0001565 -0.0005204 0.0001525 0.0000137 -0.0000266 2 0.0000698 -0.0000756 0.0002817 0.0002200 0.0000009 -0.0000534 3 -0.0001129 -0.0001378 0.0002433 -0.0001901 0.0000161 -0.0001157 13 14 15 16 17 18 1 -0.0000334 -0.0000435 0.0000742 -0.0000456 -0.0000293 -0.0000237 2 -0.0000812 0.0000271 0.0001529 -0.0000378 -0.0000699 -0.0000301 3 -0.0000075 0.0000107 0.0000900 -0.0000865 0.0000742 -0.0000856 19 20 21 22 23 24 1 0.0001680 0.0002315 -0.0003272 0.0000148 0.0000391 -0.0000042 2 0.0000426 0.0000543 0.0001385 -0.0000407 0.0000152 0.0000072 3 0.0000624 0.0000103 0.0003027 0.0000049 -0.0000035 0.0000200 25 26 27 28 29 30 1 0.0002054 -0.0001299 -0.0000502 0.0000074 0.0000387 0.0000215 2 -0.0000495 -0.0001125 -0.0000791 0.0000262 -0.0000053 -0.0000313 3 -0.0001688 0.0001051 -0.0002772 -0.0000293 0.0000069 -0.0000193 Max gradient component = 5.204E-04 RMS gradient = 1.394E-04 Gradient time: CPU 7.96 s wall 8.00 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:24:44 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 29 Coordinates (Angstroms) ATOM X Y Z 1 N 0.937315 0.339685 -0.019119 2 C 1.502870 1.556803 0.003318 3 N 2.797875 1.805562 0.013807 4 C 3.551267 0.700666 -0.001171 5 C 3.073439 -0.593394 -0.024652 6 C 1.685536 -0.771841 -0.033473 7 N 1.096832 -1.962709 -0.057080 8 N 4.135194 -1.496748 -0.034731 9 C 5.204003 -0.770099 -0.017564 10 N 4.911501 0.588534 0.002368 11 H 1.654751 -2.788728 -0.067286 12 H 0.091077 -2.033503 -0.061428 13 H 6.204287 -1.130701 -0.018942 14 N -3.767824 1.610787 0.037781 15 C -2.391403 1.614994 0.023722 16 O -1.736291 2.641362 0.034984 17 N -1.839080 0.367220 -0.004344 18 C -2.494826 -0.834480 -0.021255 19 O -1.874138 -1.892988 -0.046583 20 C -3.954416 -0.757342 -0.006294 21 C -4.711956 -2.055605 -0.023564 22 C -4.510268 0.448401 0.022766 23 H -0.805885 0.337684 -0.013397 24 H -5.571559 0.584212 0.036244 25 H -4.445965 -2.657967 0.836865 26 H -4.460632 -2.626912 -0.909316 27 H -5.781548 -1.885354 -0.014164 28 H 5.553018 1.349282 0.016910 29 H -4.213819 2.502779 0.058913 30 H 0.819183 2.377470 0.014235 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924458354 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001062 0.004206 0.004701 0.005153 0.007706 0.009647 0.010336 0.010720 0.011833 0.012453 0.012655 0.013941 0.014613 0.014813 0.017346 0.018554 0.019572 0.021931 0.025201 0.025842 0.028932 0.029923 0.032013 0.032701 0.036417 0.039762 0.044872 0.045654 0.048998 0.059057 0.067986 0.078428 0.082520 0.096232 0.097251 0.101227 0.118877 0.132223 0.141628 0.150118 0.158153 0.159065 0.170723 0.186507 0.188985 0.195056 0.205325 0.212391 0.219957 0.222583 0.231556 0.241781 0.244972 0.261660 0.291859 0.308962 0.318817 0.321667 0.334552 0.348824 0.361865 0.366255 0.371630 0.378821 0.390334 0.397322 0.417152 0.428619 0.431609 0.438071 0.458292 0.458594 0.471653 0.475450 0.489447 0.514773 0.515767 0.527423 0.551669 0.555628 0.562547 0.581514 0.681060 0.856311 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000746 Step Taken. Stepsize is 0.016572 Maximum Tolerance Cnvgd? Gradient 0.000401 0.000300 NO Displacement 0.006796 0.001200 NO Energy change -0.000008 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.024602 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.937238 0.339569 -0.016224 2 C 1.502617 1.556770 0.006470 3 N 2.797640 1.805656 0.014877 4 C 3.551112 0.700905 -0.001817 5 C 3.073557 -0.593253 -0.025453 6 C 1.685716 -0.772074 -0.032641 7 N 1.097402 -1.963215 -0.053773 8 N 4.136275 -1.496413 -0.036623 9 C 5.205244 -0.769892 -0.020928 10 N 4.911546 0.588525 0.000779 11 H 1.655508 -2.789085 -0.065318 12 H 0.091660 -2.034270 -0.055956 13 H 6.205831 -1.129787 -0.023082 14 N -3.767749 1.610811 0.035870 15 C -2.391322 1.614540 0.023277 16 O -1.735923 2.640721 0.035992 17 N -1.839342 0.366719 -0.004613 18 C -2.495412 -0.834781 -0.021775 19 O -1.875257 -1.893614 -0.046698 20 C -3.955037 -0.757147 -0.006950 21 C -4.712225 -2.055319 -0.024422 22 C -4.510596 0.448723 0.021136 23 H -0.806198 0.336862 -0.012511 24 H -5.571982 0.584303 0.033811 25 H -4.446475 -2.657696 0.836197 26 H -4.461555 -2.625847 -0.910891 27 H -5.781717 -1.884340 -0.012452 28 H 5.552760 1.349440 0.015921 29 H -4.213596 2.502908 0.056358 30 H 0.818820 2.377351 0.018989 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.2435390866 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:24:44 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:24:44 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11041 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:24:44 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 -910.9240319081 8.79E-05 2 -910.9244606383 1.12E-05 3 -910.9244618858 4.19E-06 4 -910.9244620263 2.11E-06 5 -910.9244620537 5.51E-07 6 -910.9244620675 2.22E-07 7 -910.9244620660 7.28E-08 Convergence criterion met --------------------------------------- SCF time: CPU 5.99 s wall 6.10 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:24:51 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905939 2 C 0.376337 3 N -0.761102 4 C 0.830817 5 C 0.052490 6 C 0.938192 7 N -1.010134 8 N -0.672062 9 C 0.391207 10 N -0.979493 11 H 0.371397 12 H 0.408592 13 H 0.278654 14 N -1.018119 15 C 1.232828 16 O -0.648363 17 N -1.131627 18 C 0.993232 19 O -0.663912 20 C -0.316418 21 C -0.559177 22 C 0.250744 23 H 0.496524 24 H 0.285320 25 H 0.237620 26 H 0.237666 27 H 0.200134 28 H 0.389204 29 H 0.392495 30 H 0.302894 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9824 Y 0.0199 Z 0.0585 Tot 1.9834 Quadrupole Moments (Debye-Ang) XX -51.9751 XY -3.3243 YY -120.2700 XZ -0.2034 YZ -0.0844 ZZ -112.5903 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9100 QYY -75.9746 QZZ -52.9355 QXY -9.9729 QXZ -0.6102 QYZ -0.2532 Octapole Moments (Debye-Ang^2) XXX 24.0715 XXY 66.2050 XYY -24.1692 YYY -24.0788 XXZ 2.9881 XYZ -0.5062 YYZ 0.7518 XZZ -5.7031 YZZ 1.7643 ZZZ 2.8082 Traceless Octapole Moments (Debye-Ang^2) XXX 413.2789 YYY -756.1968 ZZZ -16.8103 XXY 861.4038 XXZ 25.1775 XYY -345.1351 XYZ -7.5937 XZZ -68.1437 YYZ -8.3672 YZZ -105.2071 Hexadecapole Moments (Debye-Ang^3) XXXX -4806.4442 XXXY -39.5323 XXYY -1372.0290 XYYY -60.2743 YYYY -1481.5063 XXXZ 3.1748 XXYZ -0.6535 XYYZ 1.1026 YYYZ -11.3449 XXZZ -1288.8938 XYZZ 0.0152 YYZZ -256.3806 XZZZ 8.8150 YZZZ -11.2772 ZZZZ -106.5714 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57324.2318 XXXY 339.7179 XXXZ -255.8045 XXYY -22091.1876 XXYZ 276.3585 XXZZ -35233.0443 XYYY -1838.1878 XYYZ -80.6107 XYZZ 1498.4699 XZZZ 336.4153 YYYY 14272.1110 YYYZ -156.2890 YYZZ 7819.0766 YZZZ -120.0695 ZZZZ 27413.9677 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:24:51 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001120 0.0000136 -0.0001012 -0.0001279 -0.0001866 0.0001010 2 0.0001086 0.0000349 0.0000145 0.0000296 0.0000882 0.0000116 3 -0.0000106 -0.0000081 0.0000453 0.0000459 -0.0000699 -0.0000254 7 8 9 10 11 12 1 0.0000035 0.0000952 0.0002578 0.0000004 0.0000030 -0.0000347 2 -0.0000234 0.0000540 -0.0000021 -0.0001498 -0.0000078 -0.0000415 3 0.0000091 0.0000749 -0.0000492 -0.0000273 0.0000110 -0.0000108 13 14 15 16 17 18 1 0.0000342 0.0000394 0.0000899 -0.0000446 -0.0000768 0.0000479 2 -0.0000575 -0.0000170 0.0000622 -0.0000475 0.0000408 -0.0000326 3 0.0000234 -0.0000023 0.0000241 -0.0000370 0.0000805 -0.0001679 19 20 21 22 23 24 1 0.0001017 -0.0000141 -0.0000811 0.0000543 0.0000122 -0.0000543 2 -0.0000155 0.0000276 0.0000720 0.0000768 -0.0000237 -0.0000697 3 0.0000402 0.0000839 0.0000070 0.0000329 -0.0000143 0.0000058 25 26 27 28 29 30 1 0.0000496 -0.0000155 -0.0000336 -0.0000338 0.0000024 0.0000101 2 -0.0000173 -0.0000586 0.0000054 -0.0000459 -0.0000055 -0.0000109 3 -0.0000154 0.0000102 -0.0000407 0.0000008 -0.0000037 -0.0000125 Max gradient component = 2.578E-04 RMS gradient = 6.362E-05 Gradient time: CPU 7.97 s wall 8.01 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:24:59 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 30 Coordinates (Angstroms) ATOM X Y Z 1 N 0.937238 0.339569 -0.016224 2 C 1.502617 1.556770 0.006470 3 N 2.797640 1.805656 0.014877 4 C 3.551112 0.700905 -0.001817 5 C 3.073557 -0.593253 -0.025453 6 C 1.685716 -0.772074 -0.032641 7 N 1.097402 -1.963215 -0.053773 8 N 4.136275 -1.496413 -0.036623 9 C 5.205244 -0.769892 -0.020928 10 N 4.911546 0.588525 0.000779 11 H 1.655508 -2.789085 -0.065318 12 H 0.091660 -2.034270 -0.055956 13 H 6.205831 -1.129787 -0.023082 14 N -3.767749 1.610811 0.035870 15 C -2.391322 1.614540 0.023277 16 O -1.735923 2.640721 0.035992 17 N -1.839342 0.366719 -0.004613 18 C -2.495412 -0.834781 -0.021775 19 O -1.875257 -1.893614 -0.046698 20 C -3.955037 -0.757147 -0.006950 21 C -4.712225 -2.055319 -0.024422 22 C -4.510596 0.448723 0.021136 23 H -0.806198 0.336862 -0.012511 24 H -5.571982 0.584303 0.033811 25 H -4.446475 -2.657696 0.836197 26 H -4.461555 -2.625847 -0.910891 27 H -5.781717 -1.884340 -0.012452 28 H 5.552760 1.349440 0.015921 29 H -4.213596 2.502908 0.056358 30 H 0.818820 2.377351 0.018989 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924462066 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000999 0.003849 0.004411 0.004897 0.007610 0.010132 0.010327 0.010709 0.011798 0.012513 0.012714 0.013739 0.014557 0.014996 0.017308 0.018561 0.019267 0.023101 0.025198 0.025696 0.029281 0.030010 0.030738 0.032700 0.036859 0.039753 0.043194 0.045784 0.047787 0.059066 0.067786 0.078310 0.082559 0.095940 0.097138 0.101014 0.118895 0.132206 0.145087 0.150336 0.158158 0.158978 0.172179 0.184982 0.189073 0.200688 0.206192 0.214880 0.218964 0.230191 0.238761 0.242541 0.261384 0.284826 0.295662 0.309153 0.318364 0.321401 0.340079 0.347305 0.361875 0.366574 0.375107 0.380801 0.392834 0.396415 0.414004 0.426589 0.435499 0.438107 0.458302 0.458732 0.471727 0.475788 0.488253 0.514423 0.516254 0.527300 0.551657 0.555351 0.563143 0.581461 0.679787 0.855583 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000734 Step Taken. Stepsize is 0.049923 Maximum Tolerance Cnvgd? Gradient 0.000254 0.000300 YES Displacement 0.025799 0.001200 NO Energy change -0.000004 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.082631 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.939187 0.337578 -0.006947 2 C 1.504674 1.554974 0.011748 3 N 2.800093 1.805658 0.011541 4 C 3.553439 0.701470 -0.005767 5 C 3.075800 -0.593199 -0.025130 6 C 1.687623 -0.772499 -0.026903 7 N 1.099093 -1.963275 -0.044396 8 N 4.137515 -1.495875 -0.038318 9 C 5.205821 -0.768476 -0.027045 10 N 4.913230 0.590296 -0.006173 11 H 1.656470 -2.789530 -0.058250 12 H 0.093495 -2.033026 -0.043576 13 H 6.206564 -1.127333 -0.033263 14 N -3.768596 1.610779 0.032092 15 C -2.391896 1.613931 0.026821 16 O -1.735517 2.639656 0.046482 17 N -1.840297 0.365460 -0.001676 18 C -2.497279 -0.835674 -0.018748 19 O -1.878374 -1.894937 -0.042731 20 C -3.956895 -0.757119 -0.010589 21 C -4.714523 -2.055365 -0.028331 22 C -4.511960 0.449041 0.012726 23 H -0.807383 0.335276 -0.005380 24 H -5.573098 0.586026 0.017062 25 H -4.443766 -2.660161 0.829073 26 H -4.471794 -2.620473 -0.919898 27 H -5.783940 -1.885777 -0.003980 28 H 5.554662 1.351350 0.006660 29 H -4.214099 2.503015 0.052500 30 H 0.820288 2.375280 0.027945 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.0562302475 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:24:59 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:24:59 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11041 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:24:59 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 -910.9242029963 2.75E-04 2 -910.9244306718 3.75E-05 3 -910.9244452448 1.32E-05 4 -910.9244471360 6.41E-06 5 -910.9244474310 1.78E-06 6 -910.9244474426 8.51E-07 7 -910.9244474824 2.66E-07 8 -910.9244474831 9.07E-08 Convergence criterion met --------------------------------------- SCF time: CPU 6.98 s wall 7.11 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:25:07 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905819 2 C 0.375382 3 N -0.760879 4 C 0.831603 5 C 0.053110 6 C 0.939154 7 N -1.010114 8 N -0.672320 9 C 0.390763 10 N -0.979831 11 H 0.371379 12 H 0.408083 13 H 0.278417 14 N -1.017989 15 C 1.232421 16 O -0.648227 17 N -1.131210 18 C 0.993135 19 O -0.663510 20 C -0.316680 21 C -0.559045 22 C 0.250652 23 H 0.495987 24 H 0.285347 25 H 0.237817 26 H 0.237484 27 H 0.200217 28 H 0.389457 29 H 0.392498 30 H 0.302715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9860 Y 0.0283 Z 0.0302 Tot 1.9865 Quadrupole Moments (Debye-Ang) XX -51.9660 XY -3.3106 YY -120.2758 XZ -0.2019 YZ -0.1427 ZZ -112.5836 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9274 QYY -76.0019 QZZ -52.9255 QXY -9.9317 QXZ -0.6057 QYZ -0.4282 Octapole Moments (Debye-Ang^2) XXX 23.7164 XXY 66.5010 XYY -24.1902 YYY -23.9152 XXZ 2.0873 XYZ -0.3140 YYZ 0.5951 XZZ -5.7524 YZZ 1.7573 ZZZ 2.6459 Traceless Octapole Moments (Debye-Ang^2) XXX 411.7815 YYY -757.8152 ZZZ -8.2663 XXY 864.4856 XXZ 15.3250 XYY -344.1748 XYZ -4.7103 XZZ -67.6067 YYZ -7.0587 YZZ -106.6704 Hexadecapole Moments (Debye-Ang^3) XXXX -4812.1039 XXXY -38.1710 XXYY -1372.7192 XYYY -61.2603 YYYY -1481.2064 XXXZ 1.6807 XXYZ -1.3309 XYYZ 1.5864 YYYZ -12.0233 XXZZ -1289.8096 XYZZ -0.1035 YYZZ -256.3052 XZZZ 9.0612 YZZZ -11.2670 ZZZZ -106.5289 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57308.4682 XXXY 471.1139 XXXZ -378.3016 XXYY -22075.0874 XXYZ 225.5663 XXZZ -35233.3808 XYYY -1953.2693 XYYZ -18.3483 XYZZ 1482.1554 XZZZ 396.6499 YYYY 14256.5361 YYYZ -166.5041 YYZZ 7818.5513 YZZZ -59.0622 ZZZZ 27414.8295 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:25:07 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000673 -0.0000063 0.0011960 0.0003487 0.0007949 -0.0008105 2 -0.0012018 -0.0006851 0.0001275 0.0001626 -0.0003616 0.0005228 3 0.0000657 0.0001954 -0.0003120 -0.0001472 0.0000820 -0.0003259 7 8 9 10 11 12 1 -0.0000459 -0.0004138 -0.0010154 -0.0000172 0.0000302 0.0001110 2 0.0003012 -0.0001174 0.0001642 0.0005602 0.0000484 0.0001515 3 0.0000481 0.0000935 0.0000015 0.0002169 0.0000143 0.0000907 13 14 15 16 17 18 1 -0.0000929 -0.0003438 -0.0001439 0.0003031 0.0000537 0.0002307 2 0.0001223 -0.0000628 0.0000469 0.0003388 -0.0002688 -0.0002071 3 -0.0000775 0.0000802 -0.0000786 0.0001202 -0.0003894 0.0006634 19 20 21 22 23 24 1 -0.0002910 0.0002434 0.0001574 -0.0000294 0.0000180 0.0000563 2 0.0002067 0.0000039 -0.0002940 -0.0000046 -0.0000060 0.0000308 3 -0.0003009 -0.0003262 -0.0005188 0.0000495 0.0000397 -0.0001618 25 26 27 28 29 30 1 -0.0003971 -0.0000757 0.0000578 0.0001122 0.0000164 -0.0001144 2 0.0001380 0.0003992 -0.0003279 0.0001570 -0.0000338 0.0000892 3 0.0003148 0.0000352 0.0003792 0.0000416 0.0000370 0.0000693 Max gradient component = 1.202E-03 RMS gradient = 3.328E-04 Gradient time: CPU 7.95 s wall 7.99 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:25:15 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 31 Coordinates (Angstroms) ATOM X Y Z 1 N 0.939187 0.337578 -0.006947 2 C 1.504674 1.554974 0.011748 3 N 2.800093 1.805658 0.011541 4 C 3.553439 0.701470 -0.005767 5 C 3.075800 -0.593199 -0.025130 6 C 1.687623 -0.772499 -0.026903 7 N 1.099093 -1.963275 -0.044396 8 N 4.137515 -1.495875 -0.038318 9 C 5.205821 -0.768476 -0.027045 10 N 4.913230 0.590296 -0.006173 11 H 1.656470 -2.789530 -0.058250 12 H 0.093495 -2.033026 -0.043576 13 H 6.206564 -1.127333 -0.033263 14 N -3.768596 1.610779 0.032092 15 C -2.391896 1.613931 0.026821 16 O -1.735517 2.639656 0.046482 17 N -1.840297 0.365460 -0.001676 18 C -2.497279 -0.835674 -0.018748 19 O -1.878374 -1.894937 -0.042731 20 C -3.956895 -0.757119 -0.010589 21 C -4.714523 -2.055365 -0.028331 22 C -4.511960 0.449041 0.012726 23 H -0.807383 0.335276 -0.005380 24 H -5.573098 0.586026 0.017062 25 H -4.443766 -2.660161 0.829073 26 H -4.471794 -2.620473 -0.919898 27 H -5.783940 -1.885777 -0.003980 28 H 5.554662 1.351350 0.006660 29 H -4.214099 2.503015 0.052500 30 H 0.820288 2.375280 0.027945 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924447483 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001355 0.004064 0.004846 0.005029 0.008261 0.010292 0.010701 0.011314 0.011849 0.012498 0.013565 0.013883 0.014865 0.015236 0.018554 0.019200 0.019884 0.023631 0.025214 0.025827 0.029773 0.030290 0.030885 0.032711 0.037342 0.039955 0.045580 0.047318 0.056134 0.059804 0.068088 0.078284 0.083976 0.095101 0.098074 0.102652 0.118895 0.132287 0.147856 0.155113 0.158757 0.159324 0.173327 0.185301 0.191524 0.203347 0.207002 0.214186 0.218988 0.231263 0.239334 0.242840 0.261296 0.291041 0.307199 0.315734 0.321098 0.325495 0.341205 0.358666 0.362674 0.367370 0.379807 0.391877 0.394702 0.405193 0.423331 0.429885 0.437898 0.456530 0.458140 0.471700 0.473836 0.484543 0.504242 0.515155 0.519001 0.527345 0.553363 0.556367 0.563460 0.582046 0.683245 0.860799 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00003152 Step Taken. Stepsize is 0.042335 Maximum Tolerance Cnvgd? Gradient 0.001641 0.000300 NO Displacement 0.024247 0.001200 NO Energy change 0.000015 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.062899 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.938385 0.339270 -0.012155 2 C 1.503547 1.556540 0.009304 3 N 2.798552 1.805454 0.015049 4 C 3.552046 0.700791 -0.002479 5 C 3.074630 -0.593536 -0.025228 6 C 1.686745 -0.772411 -0.030235 7 N 1.098006 -1.963313 -0.051441 8 N 4.137319 -1.496525 -0.038574 9 C 5.206023 -0.769644 -0.023673 10 N 4.912351 0.588854 -0.001348 11 H 1.655504 -2.789522 -0.065725 12 H 0.092264 -2.033468 -0.052030 13 H 6.206834 -1.128637 -0.027842 14 N -3.768489 1.610804 0.033823 15 C -2.392090 1.614159 0.023870 16 O -1.736418 2.640200 0.038543 17 N -1.840132 0.366356 -0.003380 18 C -2.496682 -0.834823 -0.020088 19 O -1.876951 -1.893906 -0.043915 20 C -3.956259 -0.757058 -0.007824 21 C -4.712799 -2.055476 -0.025157 22 C -4.511686 0.448884 0.018234 23 H -0.807050 0.336451 -0.009385 24 H -5.572853 0.585610 0.028416 25 H -4.447964 -2.657043 0.836276 26 H -4.461126 -2.626314 -0.911036 27 H -5.782258 -1.884618 -0.014263 28 H 5.553543 1.349886 0.013095 29 H -4.214131 2.503037 0.053691 30 H 0.819676 2.377066 0.023028 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.1244586804 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:25:15 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:25:15 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11041 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:25:15 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 -910.9242749018 2.03E-04 2 -910.9244531552 2.91E-05 3 -910.9244615811 1.03E-05 4 -910.9244626148 5.00E-06 5 -910.9244628367 1.33E-06 6 -910.9244628518 6.81E-07 7 -910.9244628233 2.08E-07 8 -910.9244628391 6.94E-08 Convergence criterion met --------------------------------------- SCF time: CPU 6.90 s wall 7.05 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:25:22 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905630 2 C 0.376334 3 N -0.761146 4 C 0.830927 5 C 0.052599 6 C 0.938042 7 N -1.010042 8 N -0.672044 9 C 0.391121 10 N -0.979530 11 H 0.371420 12 H 0.408374 13 H 0.278599 14 N -1.018111 15 C 1.232849 16 O -0.648362 17 N -1.131532 18 C 0.993289 19 O -0.663780 20 C -0.316570 21 C -0.559114 22 C 0.250681 23 H 0.496190 24 H 0.285330 25 H 0.237649 26 H 0.237702 27 H 0.200135 28 H 0.389256 29 H 0.392519 30 H 0.302847 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9842 Y 0.0225 Z 0.0453 Tot 1.9848 Quadrupole Moments (Debye-Ang) XX -51.9678 XY -3.3258 YY -120.2669 XZ -0.2003 YZ -0.0930 ZZ -112.5887 Traceless Quadrupole Moments (Debye-Ang) QXX 128.9201 QYY -75.9773 QZZ -52.9428 QXY -9.9774 QXZ -0.6008 QYZ -0.2790 Octapole Moments (Debye-Ang^2) XXX 23.9925 XXY 66.3495 XYY -24.1768 YYY -24.0071 XXZ 2.6109 XYZ -0.4522 YYZ 0.6435 XZZ -5.7111 YZZ 1.7695 ZZZ 2.7240 Traceless Octapole Moments (Debye-Ang^2) XXX 412.9456 YYY -757.1136 ZZZ -12.9466 XXY 862.9068 XXZ 21.2287 XYY -344.9655 XYZ -6.7830 XZZ -67.9800 YYZ -8.2821 YZZ -105.7932 Hexadecapole Moments (Debye-Ang^3) XXXX -4809.0757 XXXY -39.3613 XXYY -1372.6352 XYYY -60.3791 YYYY -1481.3026 XXXZ 2.8632 XXYZ -0.9304 XYYZ 1.2896 YYYZ -11.4426 XXZZ -1289.4861 XYZZ 0.0152 YYZZ -256.3572 XZZZ 8.9089 YZZZ -11.3089 ZZZZ -106.5491 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57349.8220 XXXY 354.6972 XXXZ -287.1447 XXYY -22105.9718 XXYZ 252.8987 XXZZ -35243.8502 XYYY -1852.1701 XYYZ -60.5150 XYZZ 1497.4728 XZZZ 347.6597 YYYY 14284.8229 YYYZ -149.6840 YYZZ 7821.1489 YZZZ -103.2147 ZZZZ 27422.7013 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:25:22 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000904 0.0000200 -0.0000997 0.0000055 0.0000015 0.0000111 2 0.0001193 0.0000788 -0.0000230 -0.0000342 0.0000260 -0.0001284 3 -0.0000035 -0.0000136 -0.0000282 -0.0000601 0.0000520 0.0000498 7 8 9 10 11 12 1 0.0000297 0.0000044 0.0000213 -0.0000090 0.0000010 0.0000017 2 -0.0000500 -0.0000265 -0.0000849 0.0000245 0.0000019 0.0000480 3 -0.0000243 -0.0000756 0.0000876 0.0000204 -0.0000255 0.0000280 13 14 15 16 17 18 1 -0.0000077 0.0000037 -0.0000415 0.0000106 -0.0000737 -0.0000595 2 0.0000558 0.0000162 -0.0001384 -0.0000025 0.0000205 0.0000880 3 -0.0000137 0.0000106 -0.0000355 0.0000215 -0.0000778 0.0000855 19 20 21 22 23 24 1 0.0000151 -0.0000572 0.0000420 0.0000110 0.0000307 0.0000334 2 -0.0000070 -0.0000244 -0.0000105 -0.0000337 -0.0000093 0.0000437 3 -0.0000504 -0.0000228 0.0000015 0.0000423 0.0000224 -0.0000203 25 26 27 28 29 30 1 0.0000104 -0.0000280 0.0000295 0.0000130 -0.0000122 0.0000027 2 -0.0000033 0.0000020 0.0000271 0.0000102 0.0000114 0.0000029 3 -0.0000015 0.0000285 -0.0000175 0.0000050 0.0000061 0.0000090 Max gradient component = 1.384E-04 RMS gradient = 4.431E-05 Gradient time: CPU 8.01 s wall 8.25 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:25:31 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 32 Coordinates (Angstroms) ATOM X Y Z 1 N 0.938385 0.339270 -0.012155 2 C 1.503547 1.556540 0.009304 3 N 2.798552 1.805454 0.015049 4 C 3.552046 0.700791 -0.002479 5 C 3.074630 -0.593536 -0.025228 6 C 1.686745 -0.772411 -0.030235 7 N 1.098006 -1.963313 -0.051441 8 N 4.137319 -1.496525 -0.038574 9 C 5.206023 -0.769644 -0.023673 10 N 4.912351 0.588854 -0.001348 11 H 1.655504 -2.789522 -0.065725 12 H 0.092264 -2.033468 -0.052030 13 H 6.206834 -1.128637 -0.027842 14 N -3.768489 1.610804 0.033823 15 C -2.392090 1.614159 0.023870 16 O -1.736418 2.640200 0.038543 17 N -1.840132 0.366356 -0.003380 18 C -2.496682 -0.834823 -0.020088 19 O -1.876951 -1.893906 -0.043915 20 C -3.956259 -0.757058 -0.007824 21 C -4.712799 -2.055476 -0.025157 22 C -4.511686 0.448884 0.018234 23 H -0.807050 0.336451 -0.009385 24 H -5.572853 0.585610 0.028416 25 H -4.447964 -2.657043 0.836276 26 H -4.461126 -2.626314 -0.911036 27 H -5.782258 -1.884618 -0.014263 28 H 5.553543 1.349886 0.013095 29 H -4.214131 2.503037 0.053691 30 H 0.819676 2.377066 0.023028 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924462839 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001358 0.004024 0.004837 0.005018 0.008216 0.010284 0.010700 0.011023 0.011843 0.012499 0.013602 0.013942 0.014910 0.015271 0.018554 0.019204 0.020034 0.023388 0.025228 0.025814 0.029803 0.030019 0.030923 0.032713 0.037325 0.039964 0.045645 0.047228 0.057938 0.059539 0.067672 0.077640 0.083355 0.095545 0.099040 0.102146 0.118894 0.132285 0.148316 0.155213 0.158745 0.159386 0.173033 0.186014 0.192044 0.204830 0.207842 0.214156 0.218967 0.231499 0.239807 0.242645 0.261302 0.291202 0.307016 0.316363 0.321236 0.327064 0.341084 0.359464 0.362443 0.367225 0.379850 0.391819 0.393780 0.406247 0.423485 0.431830 0.437929 0.457361 0.458110 0.471700 0.475238 0.487589 0.504409 0.515017 0.522344 0.527301 0.553746 0.556089 0.563746 0.582442 0.684448 0.860875 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000163 Step Taken. Stepsize is 0.011311 Maximum Tolerance Cnvgd? Gradient 0.000086 0.000300 YES Displacement 0.005381 0.001200 NO Energy change -0.000015 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.015355 Writing REM_CC_EA 30 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.937090 0.339357 -0.012988 2 C 1.502556 1.556532 0.009004 3 N 2.797681 1.805519 0.015175 4 C 3.551077 0.700822 -0.002498 5 C 3.073334 -0.593362 -0.025426 6 C 1.685467 -0.772122 -0.030792 7 N 1.097194 -1.963265 -0.051079 8 N 4.135708 -1.496536 -0.037973 9 C 5.204670 -0.770003 -0.024035 10 N 4.911396 0.588463 -0.001892 11 H 1.655348 -2.789094 -0.062790 12 H 0.091505 -2.034535 -0.052759 13 H 6.205122 -1.130220 -0.027931 14 N -3.767946 1.610974 0.034349 15 C -2.391467 1.614940 0.024575 16 O -1.736209 2.641220 0.038499 17 N -1.839180 0.367091 -0.002149 18 C -2.495282 -0.834445 -0.019965 19 O -1.875442 -1.893428 -0.044066 20 C -3.954889 -0.756953 -0.007909 21 C -4.711389 -2.055544 -0.025807 22 C -4.510731 0.448802 0.018438 23 H -0.806140 0.337466 -0.008959 24 H -5.572118 0.584406 0.028646 25 H -4.446633 -2.657227 0.835610 26 H -4.458816 -2.626047 -0.911723 27 H -5.780991 -1.885231 -0.014950 28 H 5.552734 1.349331 0.012325 29 H -4.213900 2.503025 0.053986 30 H 0.818787 2.377134 0.022634 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1375.2732243247 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Fri Jul 19 10:25:31 2013 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000245 hartrees ------------------------------------------------- - Entering gesman on Fri Jul 19 10:25:31 2013 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1624 shell pairs There are 11041 function pairs There are 79 shells and 193 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.04E-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 Fri Jul 19 10:25:31 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 -910.9248358798 4.45E-05 2 -910.9244623308 6.72E-06 3 -910.9244626389 3.77E-06 4 -910.9244627364 1.30E-06 5 -910.9244627563 3.66E-07 6 -910.9244627269 1.67E-07 7 -910.9244627235 6.42E-08 Convergence criterion met --------------------------------------- SCF time: CPU 6.03 s wall 7.05 s ------------------------------------------------- - Entering anlman on Fri Jul 19 10:25:39 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.906068 2 C 0.376248 3 N -0.761096 4 C 0.830976 5 C 0.052564 6 C 0.938445 7 N -1.010164 8 N -0.672134 9 C 0.391146 10 N -0.979571 11 H 0.371379 12 H 0.408579 13 H 0.278623 14 N -1.018088 15 C 1.232704 16 O -0.648353 17 N -1.131559 18 C 0.993295 19 O -0.663891 20 C -0.316496 21 C -0.559127 22 C 0.250676 23 H 0.496567 24 H 0.285326 25 H 0.237621 26 H 0.237683 27 H 0.200119 28 H 0.389256 29 H 0.392481 30 H 0.302858 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9803 Y 0.0196 Z 0.0456 Tot 1.9809 Quadrupole Moments (Debye-Ang) XX -51.9823 XY -3.3225 YY -120.2730 XZ -0.2025 YZ -0.1014 ZZ -112.5895 Traceless Quadrupole Moments (Debye-Ang) QXX 128.8980 QYY -75.9742 QZZ -52.9238 QXY -9.9676 QXZ -0.6074 QYZ -0.3042 Octapole Moments (Debye-Ang^2) XXX 24.0913 XXY 66.2255 XYY -24.1408 YYY -24.1135 XXZ 2.5874 XYZ -0.4773 YYZ 0.6748 XZZ -5.6914 YZZ 1.7560 ZZZ 2.7213 Traceless Octapole Moments (Debye-Ang^2) XXX 413.0372 YYY -756.5150 ZZZ -13.0316 XXY 861.7791 XXZ 20.8605 XYY -344.8891 XYZ -7.1590 XZZ -68.1480 YYZ -7.8288 YZZ -105.2641 Hexadecapole Moments (Debye-Ang^3) XXXX -4806.1475 XXXY -39.4156 XXYY -1371.9150 XYYY -60.1063 YYYY -1481.7268 XXXZ 2.7020 XXYZ -0.9956 XYYZ 1.3317 YYYZ -11.5857 XXZZ -1288.7497 XYZZ 0.0799 YYZZ -256.4035 XZZZ 9.0253 YZZZ -11.3421 ZZZZ -106.5532 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57310.5383 XXXY 336.2533 XXXZ -303.9414 XXYY -22083.9047 XXYZ 249.1849 XXZZ -35226.6335 XYYY -1836.2700 XYYZ -56.0597 XYZZ 1500.0167 XZZZ 360.0011 YYYY 14265.6908 YYYZ -155.3424 YYZZ 7818.2140 YZZZ -93.8425 ZZZZ 27408.4196 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jul 19 10:25:39 2013 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000968 -0.0000531 0.0000724 0.0000040 -0.0000355 0.0000166 2 -0.0000626 -0.0000436 0.0000016 0.0000489 -0.0000295 0.0001042 3 0.0000124 0.0000463 -0.0000120 0.0000696 -0.0000890 -0.0001199 7 8 9 10 11 12 1 -0.0000182 0.0000084 0.0000100 0.0000001 -0.0000066 -0.0000021 2 0.0000495 0.0000398 0.0001101 -0.0000649 -0.0000036 -0.0000713 3 0.0000343 0.0001233 -0.0000638 -0.0000113 0.0000315 -0.0000263 13 14 15 16 17 18 1 0.0000112 0.0000090 0.0000722 -0.0000163 0.0001029 0.0000564 2 -0.0000770 -0.0000279 0.0001352 -0.0000014 -0.0000167 -0.0001101 3 0.0000051 -0.0000085 0.0000303 -0.0000278 0.0000474 -0.0000356 19 20 21 22 23 24 1 -0.0000105 0.0000277 -0.0000682 0.0000054 -0.0000644 -0.0000380 2 0.0000120 0.0000212 0.0000054 0.0000537 0.0000307 -0.0000576 3 -0.0000085 -0.0000146 -0.0000248 0.0000272 -0.0000235 -0.0000118 25 26 27 28 29 30 1 0.0000006 0.0000441 -0.0000284 -0.0000174 0.0000115 0.0000029 2 -0.0000042 -0.0000045 -0.0000030 -0.0000115 -0.0000139 -0.0000091 3 0.0000146 -0.0000066 0.0000369 0.0000048 0.0000068 -0.0000068 Max gradient component = 1.352E-04 RMS gradient = 4.779E-05 Gradient time: CPU 8.03 s wall 8.49 s ------------------------------------------------- - Entering optman on Fri Jul 19 10:25:47 2013 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 33 Coordinates (Angstroms) ATOM X Y Z 1 N 0.937090 0.339357 -0.012988 2 C 1.502556 1.556532 0.009004 3 N 2.797681 1.805519 0.015175 4 C 3.551077 0.700822 -0.002498 5 C 3.073334 -0.593362 -0.025426 6 C 1.685467 -0.772122 -0.030792 7 N 1.097194 -1.963265 -0.051079 8 N 4.135708 -1.496536 -0.037973 9 C 5.204670 -0.770003 -0.024035 10 N 4.911396 0.588463 -0.001892 11 H 1.655348 -2.789094 -0.062790 12 H 0.091505 -2.034535 -0.052759 13 H 6.205122 -1.130220 -0.027931 14 N -3.767946 1.610974 0.034349 15 C -2.391467 1.614940 0.024575 16 O -1.736209 2.641220 0.038499 17 N -1.839180 0.367091 -0.002149 18 C -2.495282 -0.834445 -0.019965 19 O -1.875442 -1.893428 -0.044066 20 C -3.954889 -0.756953 -0.007909 21 C -4.711389 -2.055544 -0.025807 22 C -4.510731 0.448802 0.018438 23 H -0.806140 0.337466 -0.008959 24 H -5.572118 0.584406 0.028646 25 H -4.446633 -2.657227 0.835610 26 H -4.458816 -2.626047 -0.911723 27 H -5.780991 -1.885231 -0.014950 28 H 5.552734 1.349331 0.012325 29 H -4.213900 2.503025 0.053986 30 H 0.818787 2.377134 0.022634 Point Group: c1 Number of degrees of freedom: 84 Energy is -910.924462724 Hessian Updated using BFGS Update internal optimization with constraints (0) 84 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.001359 0.004332 0.004990 0.005272 0.008352 0.010341 0.010700 0.011785 0.012448 0.013174 0.013659 0.014136 0.015236 0.015698 0.018561 0.019196 0.020030 0.024610 0.025679 0.025818 0.029739 0.030853 0.032573 0.032771 0.037310 0.040256 0.046310 0.047900 0.057242 0.059634 0.066378 0.073373 0.082522 0.096658 0.101694 0.110774 0.118889 0.132294 0.150577 0.155152 0.158797 0.159559 0.173796 0.186483 0.192086 0.206931 0.210402 0.214610 0.219007 0.231610 0.240662 0.245510 0.261737 0.290949 0.308009 0.316738 0.321775 0.328420 0.341757 0.359915 0.362741 0.367242 0.379771 0.391907 0.395268 0.406130 0.423376 0.435177 0.438065 0.457692 0.461131 0.471701 0.477161 0.501546 0.504129 0.515077 0.521253 0.527356 0.553758 0.556400 0.563801 0.582256 0.684829 0.860858 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000114 Step Taken. Stepsize is 0.007218 Maximum Tolerance Cnvgd? Gradient 0.000098 0.000300 YES Displacement 0.003757 0.001200 NO Energy change 0.000000 0.000001 YES ****************************** ** OPTIMIZATION CONVERGED ** ****************************** ------------------------------------------------- - Entering anlman on Fri Jul 19 10:25:48 2013 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.906068 2 C 0.376248 3 N -0.761096 4 C 0.830976 5 C 0.052564 6 C 0.938445 7 N -1.010164 8 N -0.672134 9 C 0.391146 10 N -0.979571 11 H 0.371379 12 H 0.408579 13 H 0.278623 14 N -1.018088 15 C 1.232704 16 O -0.648353 17 N -1.131559 18 C 0.993295 19 O -0.663891 20 C -0.316496 21 C -0.559127 22 C 0.250676 23 H 0.496567 24 H 0.285326 25 H 0.237621 26 H 0.237683 27 H 0.200119 28 H 0.389256 29 H 0.392481 30 H 0.302858 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.9803 Y 0.0196 Z 0.0456 Tot 1.9809 Quadrupole Moments (Debye-Ang) XX -51.9823 XY -3.3225 YY -120.2730 XZ -0.2025 YZ -0.1014 ZZ -112.5895 Traceless Quadrupole Moments (Debye-Ang) QXX 128.8980 QYY -75.9742 QZZ -52.9238 QXY -9.9676 QXZ -0.6074 QYZ -0.3042 Octapole Moments (Debye-Ang^2) XXX 24.0913 XXY 66.2255 XYY -24.1408 YYY -24.1135 XXZ 2.5874 XYZ -0.4773 YYZ 0.6748 XZZ -5.6914 YZZ 1.7560 ZZZ 2.7213 Traceless Octapole Moments (Debye-Ang^2) XXX 413.0372 YYY -756.5150 ZZZ -13.0316 XXY 861.7791 XXZ 20.8605 XYY -344.8891 XYZ -7.1590 XZZ -68.1480 YYZ -7.8288 YZZ -105.2641 Hexadecapole Moments (Debye-Ang^3) XXXX -4806.1475 XXXY -39.4156 XXYY -1371.9150 XYYY -60.1063 YYYY -1481.7268 XXXZ 2.7020 XXYZ -0.9956 XYYZ 1.3317 YYYZ -11.5857 XXZZ -1288.7497 XYZZ 0.0799 YYZZ -256.4035 XZZZ 9.0253 YZZZ -11.3421 ZZZZ -106.5532 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 57310.5383 XXXY 336.2533 XXXZ -303.9414 XXYY -22083.9047 XXYZ 249.1849 XXZZ -35226.6335 XYYY -1836.2700 XYYZ -56.0597 XYZZ 1500.0167 XZZZ 360.0011 YYYY 14265.6908 YYYZ -155.3424 YYZZ 7818.2140 YZZZ -93.8425 ZZZZ 27408.4196 ----------------------------------------------------------------- Total job time: 579.06s(wall), 565.19s(cpu) Fri Jul 19 10:25:48 2013