Startfile from command line: no_frozen_water.in *********************************************************** * TeraChem v1.9-2020.03-dev * * Hg Version: 7dbe990bfade * * Development Version * * Compiled without textures * * Chemistry at the Speed of Graphics! * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * * * *********************************************************** *********************************************************** * Compiled by jenkins Wed Mar 4 02:50:30 PST 2020 * * Supported architectures: sm_30 sm_35 sm_52 sm_61 sm_70 * * Cuda compilation tools, release 9.0, V9.0.176 * *********************************************************** Job started Sat Mar 7 19:41:59 2020 On fire-09-04 (available memory: 40902 MB) ######################################### RUNTIME INFO ########################################## terachem no_frozen_water.in NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.39 Sat Feb 9 19:19:37 CST 2019 GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-39) (GCC) linux-vdso.so.1 => (0x00007ffc7e9e8000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007fd83f524000) libdftbplus.so => 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/global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libmoleculebox.so.1 (0x00007fd83da0a000) libintbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libintbox.so.1 (0x00007fd81943b000) libthcbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libthcbox.so.1 (0x00007fd81778f000) libgridbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libgridbox.so.1 (0x00007fd817232000) libdftbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libdftbox.so.1 (0x00007fd816f44000) libcibox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libcibox.so.1 (0x00007fd816829000) libccbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libccbox.so.1 (0x00007fd81648f000) libsandboxbox.so.1 => 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(0x00007fd805686000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fd80537f000) libm.so.6 => /usr/lib64/libm.so.6 (0x00007fd80507c000) libcilkrts.so.5 => /global/software/ifort/2016.0.109/compilers_and_libraries_2016.0.109/linux/compiler/lib/intel64/libcilkrts.so.5 (0x00007fd804e3b000) libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007fd804c25000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007fd804a08000) libc.so.6 => /usr/lib64/libc.so.6 (0x00007fd80463a000) /lib64/ld-linux-x86-64.so.2 (0x00007fd83f7a3000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007fd804436000) libidn.so.11 => /usr/lib64/libidn.so.11 (0x00007fd804202000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007fd803fd5000) libssl3.so => /usr/lib64/libssl3.so (0x00007fd803d7c000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007fd803b53000) libnss3.so => /usr/lib64/libnss3.so (0x00007fd803824000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007fd8035f4000) libplds4.so => /usr/lib64/libplds4.so (0x00007fd8033ef000) libplc4.so => /usr/lib64/libplc4.so (0x00007fd8031ea000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007fd802fac000) libgssapi_krb5.so.2 => /usr/lib64/libgssapi_krb5.so.2 (0x00007fd802d5e000) libkrb5.so.3 => /usr/lib64/libkrb5.so.3 (0x00007fd802a75000) libk5crypto.so.3 => /usr/lib64/libk5crypto.so.3 (0x00007fd802842000) libcom_err.so.2 => /usr/lib64/libcom_err.so.2 (0x00007fd80263d000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007fd80242e000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007fd8021d9000) libz.so.1 => /usr/lib64/libz.so.1 (0x00007fd801fc2000) libifport.so.5 => /global/software/ifort/2016.0.109/compilers_and_libraries_2016.0.109/linux/compiler/lib/intel64/libifport.so.5 (0x00007fd801d93000) libifcoremt.so.5 => /global/software/ifort/2016.0.109/compilers_and_libraries_2016.0.109/linux/compiler/lib/intel64/libifcoremt.so.5 (0x00007fd801a00000) libimf.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libimf.so (0x00007fd801508000) libsvml.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libsvml.so (0x00007fd800649000) libiomp5.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libiomp5.so (0x00007fd800307000) libintlc.so.5 => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libintlc.so.5 (0x00007fd8000a8000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007fd7ffe9f000) libirng.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libirng.so (0x00007fd7ffc97000) libnvidia-fatbinaryloader.so.418.39 => /usr/lib64/libnvidia-fatbinaryloader.so.418.39 (0x00007fd7ffa48000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007fd7ff837000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007fd7ff633000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007fd7ff419000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007fd7ff1fc000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007fd7fefd4000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007fd7fed9d000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007fd7feb3b000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007fd7fe937000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176 TRYING THE NETWORK LICENSE... Connecting to license server '54.208.252.40' port '8877'... Connected! Checking your license... ************************************************************** Greetings, Martinez Group! You have 1000 licenses in total IN USE: 18 AVAILABLE: 982 ************************************************************** Jobname: P75 Scratch directory: scr_no_frozen_water Random number seed: 268478515 XYZ coordinates P75.rst7 Amber prmtop file GYC-A_spcfw_sphere.prmtop QM index file qmindices.dat Molden File Output: scr_no_frozen_water/P75.molden Using basis set: 6-31gs Initial guess for CASSCF will be loaded from c0.casscf dmrgstart not found cibox_start not found Spin multiplicity: 1 DIIS will use up to 10 vectors. Condition number limit for the DIIS overlap matrix is 0 WF convergence threshold: 1.00e+04 Using DIIS algorithm to converge WF Maximum number of SCF iterations: 0 Incremental fock with rebuild every 8 iterations Will switch to conventional Fock if diffuse functions are detected X-matrix tolerance: 1.00e-04 PRECISION: DOUBLE Using fractional orbital occupations Fractional occupations determined by gaussian broadening 55 occupied orbitals will have integer occupation 3 occupied orbitals will have fractional occupation kT is set to 0.300 a.u. DFT Functional requested: hf Method: Hartree-Fock with dispersion correction Wavefunction: RESTRICTED DFT-D code reimplemented following the code by S.Grimme, University Bonn based on DFTD3 V3.2 Rev 0 Please cite DFT-D3 work done with this code as: S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132 (2010), 154104 If used with BJ-damping cite also S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 For DFT-D2 the reference is S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 Initial guess generated by maximum overlap Using OpenMM. QM/MM is enabled. The energies and gradients will have MM components, but this will be computed by OpenMM. ******************************************** ******* RUNNING GEOMETRY OPTMIZATION ******* ******************************************** Geometry optimization parameters: Max number of optimization cycles: 2000 Convergence threshold (Max grad component): 4.50e-04 Convergence threshold (energy change): 1.00e-06 Optimization will be performed in internal (Hybrid-DLC) coordinates Maximum of RMSD change allowed between steps is 0.500000 using L-BFGS method Optimization checkpoint file will be dumped every 10 cycles Atomic displacement in finite-difference Hessian (Bohr) 0.003000 Each step will be scaled by 1.00 Maximum step size in internal coordinates 0.50 Minimization SCF guess will be regenerated every 10 steps Job started from scratch SCF: Initial guess is taken from previous step *************WARNING*************** Unrecognized or unnecessary keywords: These are being ignored. casscfmicroconvthre 1e-2 casscfmacroconvthre 1e-2 *********************************** using 1 out of 1 CUDA devices Device 0: TITAN X (Pascal), 12196MB, CC 6.1 -- CPU THREAD 0 ------------------------------------------------------------------- Compiled with MAGMA support. MAGMA parameters: Matrices larger than 5000 square will be treated with MAGMA (Change by setting the MagmaMinN environment variable) Magma will use 1 out of 1 GPUs (Change by setting the MagmaNGPUs environment variable) ------------------------------------------------------------------- CPU Memory Available: 18111.38 MegaWords GPU Memory Available: 1268.51 MegaWords Maximum recommended basis set size: 13300 basis functions (limited by GPU memory) ------------------------------------------------------------------- REMARK Using OpenMM platform CPU Made it passed OpenMM system construction Number of QM atoms: 27 (including 0 link atoms) Number of MM atoms: 6001 Using d-functions. Configuring GPUs accordingly. 0: CUBLAS initialized, available GPU memory: 9277MB Basis set: 6-31gs Total atoms: 27 Total charge: -1 Total electrons: 114 (57-alpha, 57-beta) Number electrons modeled by ECPs: 0 Total orbitals: 262 Total AO shells: 118 (70 S-shells; 32 P-shells; 16 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 997.728281402717 a.u. Number of MM atoms: 6001 Total charge from MM point charges: 1.00e ------------------------------------------------------- 0 additional frames found in ------------------------------------------------------- *********************************************************************** ** ** ** DL-FIND ** ** Geometry Optimisation ** ** written by Johannes Kaestner, in 2006 ** ** Copyright: STFC Daresbury Laboratory ** ** Revision: 406 $ ** ** ** *********************************************************************** Residue member list: 0 : 1 1 1 1 1 1 1 1 1 1 10 : 1 1 1 1 1 1 1 1 1 1 20 : 1 1 1 1 1 1 1 2 3 3 30 : 3 4 4 4 5 5 5 6 6 6 40 : 7 7 7 8 8 8 9 9 9 10 50 : 10 10 11 11 11 12 12 12 13 13 60 : 13 14 14 14 15 15 15 16 16 16 70 : 17 17 17 18 18 18 19 19 19 20 80 : 20 20 21 21 21 22 22 22 23 23 90 : 23 24 24 24 25 25 25 26 26 26 100 : 27 27 27 28 28 28 29 29 29 30 110 : 30 30 31 31 31 32 32 32 33 33 120 : 33 34 34 34 35 35 35 36 36 36 130 : 37 37 37 38 38 38 39 39 39 40 140 : 40 40 41 41 41 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1801 1801 1801 5440 : 1802 1802 1802 1803 1803 1803 1804 1804 1804 1805 5450 : 1805 1805 1806 1806 1806 1807 1807 1807 1808 1808 5460 : 1808 1809 1809 1809 1810 1810 1810 1811 1811 1811 5470 : 1812 1812 1812 1813 1813 1813 1814 1814 1814 1815 5480 : 1815 1815 1816 1816 1816 1817 1817 1817 1818 1818 5490 : 1818 1819 1819 1819 1820 1820 1820 1821 1821 1821 5500 : 1822 1822 1822 1823 1823 1823 1824 1824 1824 1825 5510 : 1825 1825 1826 1826 1826 1827 1827 1827 1828 1828 5520 : 1828 1829 1829 1829 1830 1830 1830 1831 1831 1831 5530 : 1832 1832 1832 1833 1833 1833 1834 1834 1834 1835 5540 : 1835 1835 1836 1836 1836 1837 1837 1837 1838 1838 5550 : 1838 1839 1839 1839 1840 1840 1840 1841 1841 1841 5560 : 1842 1842 1842 1843 1843 1843 1844 1844 1844 1845 5570 : 1845 1845 1846 1846 1846 1847 1847 1847 1848 1848 5580 : 1848 1849 1849 1849 1850 1850 1850 1851 1851 1851 5590 : 1852 1852 1852 1853 1853 1853 1854 1854 1854 1855 5600 : 1855 1855 1856 1856 1856 1857 1857 1857 1858 1858 5610 : 1858 1859 1859 1859 1860 1860 1860 1861 1861 1861 5620 : 1862 1862 1862 1863 1863 1863 1864 1864 1864 1865 5630 : 1865 1865 1866 1866 1866 1867 1867 1867 1868 1868 5640 : 1868 1869 1869 1869 1870 1870 1870 1871 1871 1871 5650 : 1872 1872 1872 1873 1873 1873 1874 1874 1874 1875 5660 : 1875 1875 1876 1876 1876 1877 1877 1877 1878 1878 5670 : 1878 1879 1879 1879 1880 1880 1880 1881 1881 1881 5680 : 1882 1882 1882 1883 1883 1883 1884 1884 1884 1885 5690 : 1885 1885 1886 1886 1886 1887 1887 1887 1888 1888 5700 : 1888 1889 1889 1889 1890 1890 1890 1891 1891 1891 5710 : 1892 1892 1892 1893 1893 1893 1894 1894 1894 1895 5720 : 1895 1895 1896 1896 1896 1897 1897 1897 1898 1898 5730 : 1898 1899 1899 1899 1900 1900 1900 1901 1901 1901 5740 : 1902 1902 1902 1903 1903 1903 1904 1904 1904 1905 5750 : 1905 1905 1906 1906 1906 1907 1907 1907 1908 1908 5760 : 1908 1909 1909 1909 1910 1910 1910 1911 1911 1911 5770 : 1912 1912 1912 1913 1913 1913 1914 1914 1914 1915 5780 : 1915 1915 1916 1916 1916 1917 1917 1917 1918 1918 5790 : 1918 1919 1919 1919 1920 1920 1920 1921 1921 1921 5800 : 1922 1922 1922 1923 1923 1923 1924 1924 1924 1925 5810 : 1925 1925 1926 1926 1926 1927 1927 1927 1928 1928 5820 : 1928 1929 1929 1929 1930 1930 1930 1931 1931 1931 5830 : 1932 1932 1932 1933 1933 1933 1934 1934 1934 1935 5840 : 1935 1935 1936 1936 1936 1937 1937 1937 1938 1938 5850 : 1938 1939 1939 1939 1940 1940 1940 1941 1941 1941 5860 : 1942 1942 1942 1943 1943 1943 1944 1944 1944 1945 5870 : 1945 1945 1946 1946 1946 1947 1947 1947 1948 1948 5880 : 1948 1949 1949 1949 1950 1950 1950 1951 1951 1951 5890 : 1952 1952 1952 1953 1953 1953 1954 1954 1954 1955 5900 : 1955 1955 1956 1956 1956 1957 1957 1957 1958 1958 5910 : 1958 1959 1959 1959 1960 1960 1960 1961 1961 1961 5920 : 1962 1962 1962 1963 1963 1963 1964 1964 1964 1965 5930 : 1965 1965 1966 1966 1966 1967 1967 1967 1968 1968 5940 : 1968 1969 1969 1969 1970 1970 1970 1971 1971 1971 5950 : 1972 1972 1972 1973 1973 1973 1974 1974 1974 1975 5960 : 1975 1975 1976 1976 1976 1977 1977 1977 1978 1978 5970 : 1978 1979 1979 1979 1980 1980 1980 1981 1981 1981 5980 : 1982 1982 1982 1983 1983 1983 1984 1984 1984 1985 5990 : 1985 1985 1986 1986 1986 1987 1987 1987 1988 1988 6000 : 1988 1989 1989 1989 1990 1990 1990 1991 1991 1991 6010 : 1992 1992 1992 1993 1993 1993 1994 1994 1994 1995 6020 : 1995 1995 1996 1996 1996 1997 1997 1997 Generating new HDLC for 1997 residues Located a new residue for HDLC Residue number is 1 Number of atoms it contains 27 Atoms: 1 2 3 4 5 6 7 8 9 10 Atoms: 11 12 13 14 15 16 17 18 19 20 Atoms: 21 22 23 24 25 26 27 Found constraint between atoms 7 11 12 14 Found constraint between atoms 11 12 14 15 Generating HDLC for residue 1 Considering constraint (type 3): 7 11 12 14 Considering constraint (type 3): 11 12 14 15 Dot-product about 1 is 0.27826354 Dot-product about 3 is 0.12877546 Dot-product about 6 is 0.99986348 System near planar - making improper Dot-product about 8 is 0.99780843 System near planar - making improper Dot-product about 9 is 0.99945410 System near planar - making improper Dot-product about 11 is 0.99826771 System near planar - making improper Dot-product about 12 is 0.97377950 System near planar - making improper Dot-product about 14 is 0.99992691 System near planar - making improper Dot-product about 15 is 0.99997521 System near planar - making improper Dot-product about 17 is 0.99835835 System near planar - making improper Dot-product about 19 is 0.99999842 System near planar - making improper Dot-product about 21 is 0.99997297 System near planar - making improper Dot-product about 23 is 0.99999191 System near planar - making improper Constraining torsion 27: 7 11 12 14 Constraining torsion 31: 11 12 14 15 The system has 81 degrees of freedom, and 81 non-zero eigenvalues Located a new residue for HDLC Residue number is 2 Number of atoms it contains 16 Atoms: 28 332 333 334 1298 1299 1300 2846 2847 2848 Atoms: 2876 2877 2878 4664 4665 4666 Adding inter fragment connction 5 1 Adding inter fragment connction 8 1 Adding inter fragment connction 11 1 Adding inter fragment connction 3 11 Adding inter fragment connction 14 1 Generating HDLC for residue 2 Dot-product about 1 is -0.10536384 Dot-product about 5 is 0.97857458 System near planar - making improper Dot-product about 8 is 0.99967478 System near planar - making improper Dot-product about 11 is -0.26494793 Dot-product about 14 is 0.99199289 System near planar - making improper The system has 48 degrees of freedom, and 48 non-zero eigenvalues Located a new residue for HDLC Residue number is 3 Number of atoms it contains 3 Atoms: 29 30 31 Generating HDLC for residue 3 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 4 Number of atoms it contains 3 Atoms: 32 33 34 Generating HDLC for residue 4 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 5 Number of atoms it contains 3 Atoms: 35 36 37 Generating HDLC for residue 5 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 6 Number of atoms it contains 3 Atoms: 38 39 40 Generating HDLC for residue 6 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 7 Number of atoms it contains 3 Atoms: 41 42 43 Generating HDLC for residue 7 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 8 Number of atoms it contains 3 Atoms: 44 45 46 Generating HDLC for residue 8 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 9 Number of atoms it contains 3 Atoms: 47 48 49 Generating HDLC for residue 9 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 10 Number of atoms it contains 3 Atoms: 50 51 52 Generating HDLC for residue 10 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 11 Number of atoms it contains 3 Atoms: 53 54 55 Generating HDLC for residue 11 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 12 Number of atoms it contains 3 Atoms: 56 57 58 Generating HDLC for residue 12 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 13 Number of atoms it contains 3 Atoms: 59 60 61 Generating HDLC for residue 13 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 14 Number of atoms it contains 3 Atoms: 62 63 64 Generating HDLC for residue 14 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 15 Number of atoms it contains 3 Atoms: 65 66 67 Generating HDLC for residue 15 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 16 Number of atoms it contains 3 Atoms: 68 69 70 Generating HDLC for residue 16 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 17 Number of atoms it contains 3 Atoms: 71 72 73 Generating HDLC for residue 17 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 18 Number of atoms it contains 3 Atoms: 74 75 76 Generating HDLC for residue 18 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 19 Number of atoms it contains 3 Atoms: 77 78 79 Generating HDLC for residue 19 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 20 Number of atoms it contains 3 Atoms: 80 81 82 Generating HDLC for residue 20 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 21 Number of atoms it contains 3 Atoms: 83 84 85 Generating HDLC for residue 21 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 22 Number of atoms it contains 3 Atoms: 86 87 88 Generating HDLC for residue 22 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 23 Number of atoms it contains 3 Atoms: 89 90 91 Generating HDLC for residue 23 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 24 Number of atoms it contains 3 Atoms: 92 93 94 Generating HDLC for residue 24 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 25 Number of atoms it contains 3 Atoms: 95 96 97 Generating HDLC for residue 25 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 26 Number of atoms it contains 3 Atoms: 98 99 100 Generating HDLC for residue 26 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 27 Number of atoms it contains 3 Atoms: 101 102 103 Generating HDLC for residue 27 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 28 Number of atoms it contains 3 Atoms: 104 105 106 Generating HDLC for residue 28 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 29 Number of atoms it contains 3 Atoms: 107 108 109 Generating HDLC for residue 29 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 30 Number of atoms it contains 3 Atoms: 110 111 112 Generating HDLC for residue 30 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 31 Number of atoms it contains 3 Atoms: 113 114 115 Generating HDLC for residue 31 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 32 Number of atoms it contains 3 Atoms: 116 117 118 Generating HDLC for residue 32 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 33 Number of atoms it contains 3 Atoms: 119 120 121 Generating HDLC for residue 33 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 34 Number of atoms it contains 3 Atoms: 122 123 124 Generating HDLC for residue 34 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 35 Number of atoms it contains 3 Atoms: 125 126 127 Generating HDLC for residue 35 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 36 Number of atoms it contains 3 Atoms: 128 129 130 Generating HDLC for residue 36 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 37 Number of atoms it contains 3 Atoms: 131 132 133 Generating HDLC for residue 37 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 38 Number of atoms it contains 3 Atoms: 134 135 136 Generating HDLC for residue 38 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 39 Number of atoms it contains 3 Atoms: 137 138 139 Generating HDLC for residue 39 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 40 Number of atoms it contains 3 Atoms: 140 141 142 Generating HDLC for residue 40 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 41 Number of atoms it contains 3 Atoms: 143 144 145 Generating HDLC for residue 41 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 42 Number of atoms it contains 3 Atoms: 146 147 148 Generating HDLC for residue 42 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 43 Number of atoms it contains 3 Atoms: 149 150 151 Generating HDLC for residue 43 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 44 Number of atoms it contains 3 Atoms: 152 153 154 Generating HDLC for residue 44 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 45 Number of atoms it contains 3 Atoms: 155 156 157 Generating HDLC for residue 45 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 46 Number of atoms it contains 3 Atoms: 158 159 160 Generating HDLC for residue 46 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 47 Number of atoms it contains 3 Atoms: 161 162 163 Generating HDLC for residue 47 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 48 Number of atoms it contains 3 Atoms: 164 165 166 Generating HDLC for residue 48 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 49 Number of atoms it contains 3 Atoms: 167 168 169 Generating HDLC for residue 49 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 50 Number of atoms it contains 3 Atoms: 170 171 172 Generating HDLC for residue 50 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 51 Number of atoms it contains 3 Atoms: 173 174 175 Generating HDLC for residue 51 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 52 Number of atoms it contains 3 Atoms: 176 177 178 Generating HDLC for residue 52 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 53 Number of atoms it contains 3 Atoms: 179 180 181 Generating HDLC for residue 53 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 54 Number of atoms it contains 3 Atoms: 182 183 184 Generating HDLC for residue 54 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 55 Number of atoms it contains 3 Atoms: 185 186 187 Generating HDLC for residue 55 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 56 Number of atoms it contains 3 Atoms: 188 189 190 Generating HDLC for residue 56 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 57 Number of atoms it contains 3 Atoms: 191 192 193 Generating HDLC for residue 57 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 58 Number of atoms it contains 3 Atoms: 194 195 196 Generating HDLC for residue 58 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 59 Number of atoms it contains 3 Atoms: 197 198 199 Generating HDLC for residue 59 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 60 Number of atoms it contains 3 Atoms: 200 201 202 Generating HDLC for residue 60 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 61 Number of atoms it contains 3 Atoms: 203 204 205 Generating HDLC for residue 61 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 62 Number of atoms it contains 3 Atoms: 206 207 208 Generating HDLC for residue 62 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 63 Number of atoms it contains 3 Atoms: 209 210 211 Generating HDLC for residue 63 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 64 Number of atoms it contains 3 Atoms: 212 213 214 Generating HDLC for residue 64 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 65 Number of atoms it contains 3 Atoms: 215 216 217 Generating HDLC for residue 65 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 66 Number of atoms it contains 3 Atoms: 218 219 220 Generating HDLC for residue 66 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 67 Number of atoms it contains 3 Atoms: 221 222 223 Generating HDLC for residue 67 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 68 Number of atoms it contains 3 Atoms: 224 225 226 Generating HDLC for residue 68 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 69 Number of atoms it contains 3 Atoms: 227 228 229 Generating HDLC for residue 69 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 70 Number of atoms it contains 3 Atoms: 230 231 232 Generating HDLC for residue 70 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 71 Number of atoms it contains 3 Atoms: 233 234 235 Generating HDLC for residue 71 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 72 Number of atoms it contains 3 Atoms: 236 237 238 Generating HDLC for residue 72 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 73 Number of atoms it contains 3 Atoms: 239 240 241 Generating HDLC for residue 73 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 74 Number of atoms it contains 3 Atoms: 242 243 244 Generating HDLC for residue 74 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 75 Number of atoms it contains 3 Atoms: 245 246 247 Generating HDLC for residue 75 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 76 Number of atoms it contains 3 Atoms: 248 249 250 Generating HDLC for residue 76 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 77 Number of atoms it contains 3 Atoms: 251 252 253 Generating HDLC for residue 77 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 78 Number of atoms it contains 3 Atoms: 254 255 256 Generating HDLC for residue 78 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 79 Number of atoms it contains 3 Atoms: 257 258 259 Generating HDLC for residue 79 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 80 Number of atoms it contains 3 Atoms: 260 261 262 Generating HDLC for residue 80 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 81 Number of atoms it contains 3 Atoms: 263 264 265 Generating HDLC for residue 81 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 82 Number of atoms it contains 3 Atoms: 266 267 268 Generating HDLC for residue 82 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 83 Number of atoms it contains 3 Atoms: 269 270 271 Generating HDLC for residue 83 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 84 Number of atoms it contains 3 Atoms: 272 273 274 Generating HDLC for residue 84 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 85 Number of atoms it contains 3 Atoms: 275 276 277 Generating HDLC for residue 85 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 86 Number of atoms it contains 3 Atoms: 278 279 280 Generating HDLC for residue 86 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 87 Number of atoms it contains 3 Atoms: 281 282 283 Generating HDLC for residue 87 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 88 Number of atoms it contains 3 Atoms: 284 285 286 Generating HDLC for residue 88 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 89 Number of atoms it contains 3 Atoms: 287 288 289 Generating HDLC for residue 89 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 90 Number of atoms it contains 3 Atoms: 290 291 292 Generating HDLC for residue 90 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 91 Number of atoms it contains 3 Atoms: 293 294 295 Generating HDLC for residue 91 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 92 Number of atoms it contains 3 Atoms: 296 297 298 Generating HDLC for residue 92 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 93 Number of atoms it contains 3 Atoms: 299 300 301 Generating HDLC for residue 93 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 94 Number of atoms it contains 3 Atoms: 302 303 304 Generating HDLC for residue 94 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 95 Number of atoms it contains 3 Atoms: 305 306 307 Generating HDLC for residue 95 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 96 Number of atoms it contains 3 Atoms: 308 309 310 Generating HDLC for residue 96 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 97 Number of atoms it contains 3 Atoms: 311 312 313 Generating HDLC for residue 97 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 98 Number of atoms it contains 3 Atoms: 314 315 316 Generating HDLC for residue 98 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 99 Number of atoms it contains 3 Atoms: 317 318 319 Generating HDLC for residue 99 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 100 Number of atoms it contains 3 Atoms: 320 321 322 Generating HDLC for residue 100 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 101 Number of atoms it contains 3 Atoms: 323 324 325 Generating HDLC for residue 101 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 102 Number of atoms it contains 3 Atoms: 326 327 328 Generating HDLC for residue 102 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 103 Number of atoms it contains 3 Atoms: 329 330 331 Generating HDLC for residue 103 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 104 Number of atoms it contains 3 Atoms: 335 336 337 Generating HDLC for residue 104 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 105 Number of atoms it contains 3 Atoms: 338 339 340 Generating HDLC for residue 105 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 106 Number of atoms it contains 3 Atoms: 341 342 343 Generating HDLC for residue 106 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 107 Number of atoms it contains 3 Atoms: 344 345 346 Generating HDLC for residue 107 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 108 Number of atoms it contains 3 Atoms: 347 348 349 Generating HDLC for residue 108 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 109 Number of atoms it contains 3 Atoms: 350 351 352 Generating HDLC for residue 109 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 110 Number of atoms it contains 3 Atoms: 353 354 355 Generating HDLC for residue 110 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 111 Number of atoms it contains 3 Atoms: 356 357 358 Generating HDLC for residue 111 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 112 Number of atoms it contains 3 Atoms: 359 360 361 Generating HDLC for residue 112 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 113 Number of atoms it contains 3 Atoms: 362 363 364 Generating HDLC for residue 113 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 114 Number of atoms it contains 3 Atoms: 365 366 367 Generating HDLC for residue 114 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 115 Number of atoms it contains 3 Atoms: 368 369 370 Generating HDLC for residue 115 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 116 Number of atoms it contains 3 Atoms: 371 372 373 Generating HDLC for residue 116 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 117 Number of atoms it contains 3 Atoms: 374 375 376 Generating HDLC for residue 117 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 118 Number of atoms it contains 3 Atoms: 377 378 379 Generating HDLC for residue 118 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 119 Number of atoms it contains 3 Atoms: 380 381 382 Generating HDLC for residue 119 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 120 Number of atoms it contains 3 Atoms: 383 384 385 Generating HDLC for residue 120 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 121 Number of atoms it contains 3 Atoms: 386 387 388 Generating HDLC for residue 121 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 122 Number of atoms it contains 3 Atoms: 389 390 391 Generating HDLC for residue 122 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 123 Number of atoms it contains 3 Atoms: 392 393 394 Generating HDLC for residue 123 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 124 Number of atoms it contains 3 Atoms: 395 396 397 Generating HDLC for residue 124 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 125 Number of atoms it contains 3 Atoms: 398 399 400 Generating HDLC for residue 125 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 126 Number of atoms it contains 3 Atoms: 401 402 403 Generating HDLC for residue 126 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 127 Number of atoms it contains 3 Atoms: 404 405 406 Generating HDLC for residue 127 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 128 Number of atoms it contains 3 Atoms: 407 408 409 Generating HDLC for residue 128 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 129 Number of atoms it contains 3 Atoms: 410 411 412 Generating HDLC for residue 129 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 130 Number of atoms it contains 3 Atoms: 413 414 415 Generating HDLC for residue 130 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 131 Number of atoms it contains 3 Atoms: 416 417 418 Generating HDLC for residue 131 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 132 Number of atoms it contains 3 Atoms: 419 420 421 Generating HDLC for residue 132 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 133 Number of atoms it contains 3 Atoms: 422 423 424 Generating HDLC for residue 133 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 134 Number of atoms it contains 3 Atoms: 425 426 427 Generating HDLC for residue 134 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 135 Number of atoms it contains 3 Atoms: 428 429 430 Generating HDLC for residue 135 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 136 Number of atoms it contains 3 Atoms: 431 432 433 Generating HDLC for residue 136 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 137 Number of atoms it contains 3 Atoms: 434 435 436 Generating HDLC for residue 137 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 138 Number of atoms it contains 3 Atoms: 437 438 439 Generating HDLC for residue 138 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 139 Number of atoms it contains 3 Atoms: 440 441 442 Generating HDLC for residue 139 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 140 Number of atoms it contains 3 Atoms: 443 444 445 Generating HDLC for residue 140 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 141 Number of atoms it contains 3 Atoms: 446 447 448 Generating HDLC for residue 141 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 142 Number of atoms it contains 3 Atoms: 449 450 451 Generating HDLC for residue 142 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 143 Number of atoms it contains 3 Atoms: 452 453 454 Generating HDLC for residue 143 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 144 Number of atoms it contains 3 Atoms: 455 456 457 Generating HDLC for residue 144 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 145 Number of atoms it contains 3 Atoms: 458 459 460 Generating HDLC for residue 145 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 146 Number of atoms it contains 3 Atoms: 461 462 463 Generating HDLC for residue 146 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 147 Number of atoms it contains 3 Atoms: 464 465 466 Generating HDLC for residue 147 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 148 Number of atoms it contains 3 Atoms: 467 468 469 Generating HDLC for residue 148 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 149 Number of atoms it contains 3 Atoms: 470 471 472 Generating HDLC for residue 149 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 150 Number of atoms it contains 3 Atoms: 473 474 475 Generating HDLC for residue 150 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 151 Number of atoms it contains 3 Atoms: 476 477 478 Generating HDLC for residue 151 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 152 Number of atoms it contains 3 Atoms: 479 480 481 Generating HDLC for residue 152 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 153 Number of atoms it contains 3 Atoms: 482 483 484 Generating HDLC for residue 153 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 154 Number of atoms it contains 3 Atoms: 485 486 487 Generating HDLC for residue 154 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 155 Number of atoms it contains 3 Atoms: 488 489 490 Generating HDLC for residue 155 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 156 Number of atoms it contains 3 Atoms: 491 492 493 Generating HDLC for residue 156 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 157 Number of atoms it contains 3 Atoms: 494 495 496 Generating HDLC for residue 157 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 158 Number of atoms it contains 3 Atoms: 497 498 499 Generating HDLC for residue 158 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 159 Number of atoms it contains 3 Atoms: 500 501 502 Generating HDLC for residue 159 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 160 Number of atoms it contains 3 Atoms: 503 504 505 Generating HDLC for residue 160 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 161 Number of atoms it contains 3 Atoms: 506 507 508 Generating HDLC for residue 161 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 162 Number of atoms it contains 3 Atoms: 509 510 511 Generating HDLC for residue 162 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 163 Number of atoms it contains 3 Atoms: 512 513 514 Generating HDLC for residue 163 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 164 Number of atoms it contains 3 Atoms: 515 516 517 Generating HDLC for residue 164 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 165 Number of atoms it contains 3 Atoms: 518 519 520 Generating HDLC for residue 165 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 166 Number of atoms it contains 3 Atoms: 521 522 523 Generating HDLC for residue 166 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 167 Number of atoms it contains 3 Atoms: 524 525 526 Generating HDLC for residue 167 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 168 Number of atoms it contains 3 Atoms: 527 528 529 Generating HDLC for residue 168 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 169 Number of atoms it contains 3 Atoms: 530 531 532 Generating HDLC for residue 169 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 170 Number of atoms it contains 3 Atoms: 533 534 535 Generating HDLC for residue 170 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 171 Number of atoms it contains 3 Atoms: 536 537 538 Generating HDLC for residue 171 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 172 Number of atoms it contains 3 Atoms: 539 540 541 Generating HDLC for residue 172 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 173 Number of atoms it contains 3 Atoms: 542 543 544 Generating HDLC for residue 173 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 174 Number of atoms it contains 3 Atoms: 545 546 547 Generating HDLC for residue 174 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 175 Number of atoms it contains 3 Atoms: 548 549 550 Generating HDLC for residue 175 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 176 Number of atoms it contains 3 Atoms: 551 552 553 Generating HDLC for residue 176 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 177 Number of atoms it contains 3 Atoms: 554 555 556 Generating HDLC for residue 177 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 178 Number of atoms it contains 3 Atoms: 557 558 559 Generating HDLC for residue 178 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 179 Number of atoms it contains 3 Atoms: 560 561 562 Generating HDLC for residue 179 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 180 Number of atoms it contains 3 Atoms: 563 564 565 Generating HDLC for residue 180 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 181 Number of atoms it contains 3 Atoms: 566 567 568 Generating HDLC for residue 181 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 182 Number of atoms it contains 3 Atoms: 569 570 571 Generating HDLC for residue 182 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 183 Number of atoms it contains 3 Atoms: 572 573 574 Generating HDLC for residue 183 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 184 Number of atoms it contains 3 Atoms: 575 576 577 Generating HDLC for residue 184 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 185 Number of atoms it contains 3 Atoms: 578 579 580 Generating HDLC for residue 185 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 186 Number of atoms it contains 3 Atoms: 581 582 583 Generating HDLC for residue 186 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 187 Number of atoms it contains 3 Atoms: 584 585 586 Generating HDLC for residue 187 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 188 Number of atoms it contains 3 Atoms: 587 588 589 Generating HDLC for residue 188 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 189 Number of atoms it contains 3 Atoms: 590 591 592 Generating HDLC for residue 189 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 190 Number of atoms it contains 3 Atoms: 593 594 595 Generating HDLC for residue 190 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 191 Number of atoms it contains 3 Atoms: 596 597 598 Generating HDLC for residue 191 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 192 Number of atoms it contains 3 Atoms: 599 600 601 Generating HDLC for residue 192 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 193 Number of atoms it contains 3 Atoms: 602 603 604 Generating HDLC for residue 193 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 194 Number of atoms it contains 3 Atoms: 605 606 607 Generating HDLC for residue 194 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 195 Number of atoms it contains 3 Atoms: 608 609 610 Generating HDLC for residue 195 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 196 Number of atoms it contains 3 Atoms: 611 612 613 Generating HDLC for residue 196 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 197 Number of atoms it contains 3 Atoms: 614 615 616 Generating HDLC for residue 197 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 198 Number of atoms it contains 3 Atoms: 617 618 619 Generating HDLC for residue 198 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 199 Number of atoms it contains 3 Atoms: 620 621 622 Generating HDLC for residue 199 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 200 Number of atoms it contains 3 Atoms: 623 624 625 Generating HDLC for residue 200 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 201 Number of atoms it contains 3 Atoms: 626 627 628 Generating HDLC for residue 201 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 202 Number of atoms it contains 3 Atoms: 629 630 631 Generating HDLC for residue 202 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 203 Number of atoms it contains 3 Atoms: 632 633 634 Generating HDLC for residue 203 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 204 Number of atoms it contains 3 Atoms: 635 636 637 Generating HDLC for residue 204 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 205 Number of atoms it contains 3 Atoms: 638 639 640 Generating HDLC for residue 205 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 206 Number of atoms it contains 3 Atoms: 641 642 643 Generating HDLC for residue 206 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 207 Number of atoms it contains 3 Atoms: 644 645 646 Generating HDLC for residue 207 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 208 Number of atoms it contains 3 Atoms: 647 648 649 Generating HDLC for residue 208 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 209 Number of atoms it contains 3 Atoms: 650 651 652 Generating HDLC for residue 209 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 210 Number of atoms it contains 3 Atoms: 653 654 655 Generating HDLC for residue 210 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 211 Number of atoms it contains 3 Atoms: 656 657 658 Generating HDLC for residue 211 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 212 Number of atoms it contains 3 Atoms: 659 660 661 Generating HDLC for residue 212 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 213 Number of atoms it contains 3 Atoms: 662 663 664 Generating HDLC for residue 213 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 214 Number of atoms it contains 3 Atoms: 665 666 667 Generating HDLC for residue 214 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 215 Number of atoms it contains 3 Atoms: 668 669 670 Generating HDLC for residue 215 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 216 Number of atoms it contains 3 Atoms: 671 672 673 Generating HDLC for residue 216 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 217 Number of atoms it contains 3 Atoms: 674 675 676 Generating HDLC for residue 217 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 218 Number of atoms it contains 3 Atoms: 677 678 679 Generating HDLC for residue 218 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 219 Number of atoms it contains 3 Atoms: 680 681 682 Generating HDLC for residue 219 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 220 Number of atoms it contains 3 Atoms: 683 684 685 Generating HDLC for residue 220 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 221 Number of atoms it contains 3 Atoms: 686 687 688 Generating HDLC for residue 221 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 222 Number of atoms it contains 3 Atoms: 689 690 691 Generating HDLC for residue 222 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 223 Number of atoms it contains 3 Atoms: 692 693 694 Generating HDLC for residue 223 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 224 Number of atoms it contains 3 Atoms: 695 696 697 Generating HDLC for residue 224 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 225 Number of atoms it contains 3 Atoms: 698 699 700 Generating HDLC for residue 225 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 226 Number of atoms it contains 3 Atoms: 701 702 703 Generating HDLC for residue 226 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 227 Number of atoms it contains 3 Atoms: 704 705 706 Generating HDLC for residue 227 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 228 Number of atoms it contains 3 Atoms: 707 708 709 Generating HDLC for residue 228 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 229 Number of atoms it contains 3 Atoms: 710 711 712 Generating HDLC for residue 229 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 230 Number of atoms it contains 3 Atoms: 713 714 715 Generating HDLC for residue 230 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 231 Number of atoms it contains 3 Atoms: 716 717 718 Generating HDLC for residue 231 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 232 Number of atoms it contains 3 Atoms: 719 720 721 Generating HDLC for residue 232 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 233 Number of atoms it contains 3 Atoms: 722 723 724 Generating HDLC for residue 233 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 234 Number of atoms it contains 3 Atoms: 725 726 727 Generating HDLC for residue 234 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 235 Number of atoms it contains 3 Atoms: 728 729 730 Generating HDLC for residue 235 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 236 Number of atoms it contains 3 Atoms: 731 732 733 Generating HDLC for residue 236 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 237 Number of atoms it contains 3 Atoms: 734 735 736 Generating HDLC for residue 237 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 238 Number of atoms it contains 3 Atoms: 737 738 739 Generating HDLC for residue 238 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 239 Number of atoms it contains 3 Atoms: 740 741 742 Generating HDLC for residue 239 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 240 Number of atoms it contains 3 Atoms: 743 744 745 Generating HDLC for residue 240 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 241 Number of atoms it contains 3 Atoms: 746 747 748 Generating HDLC for residue 241 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 242 Number of atoms it contains 3 Atoms: 749 750 751 Generating HDLC for residue 242 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 243 Number of atoms it contains 3 Atoms: 752 753 754 Generating HDLC for residue 243 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 244 Number of atoms it contains 3 Atoms: 755 756 757 Generating HDLC for residue 244 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 245 Number of atoms it contains 3 Atoms: 758 759 760 Generating HDLC for residue 245 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 246 Number of atoms it contains 3 Atoms: 761 762 763 Generating HDLC for residue 246 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 247 Number of atoms it contains 3 Atoms: 764 765 766 Generating HDLC for residue 247 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 248 Number of atoms it contains 3 Atoms: 767 768 769 Generating HDLC for residue 248 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 249 Number of atoms it contains 3 Atoms: 770 771 772 Generating HDLC for residue 249 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 250 Number of atoms it contains 3 Atoms: 773 774 775 Generating HDLC for residue 250 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 251 Number of atoms it contains 3 Atoms: 776 777 778 Generating HDLC for residue 251 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 252 Number of atoms it contains 3 Atoms: 779 780 781 Generating HDLC for residue 252 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 253 Number of atoms it contains 3 Atoms: 782 783 784 Generating HDLC for residue 253 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 254 Number of atoms it contains 3 Atoms: 785 786 787 Generating HDLC for residue 254 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 255 Number of atoms it contains 3 Atoms: 788 789 790 Generating HDLC for residue 255 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 256 Number of atoms it contains 3 Atoms: 791 792 793 Generating HDLC for residue 256 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 257 Number of atoms it contains 3 Atoms: 794 795 796 Generating HDLC for residue 257 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 258 Number of atoms it contains 3 Atoms: 797 798 799 Generating HDLC for residue 258 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 259 Number of atoms it contains 3 Atoms: 800 801 802 Generating HDLC for residue 259 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 260 Number of atoms it contains 3 Atoms: 803 804 805 Generating HDLC for residue 260 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 261 Number of atoms it contains 3 Atoms: 806 807 808 Generating HDLC for residue 261 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 262 Number of atoms it contains 3 Atoms: 809 810 811 Generating HDLC for residue 262 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 263 Number of atoms it contains 3 Atoms: 812 813 814 Generating HDLC for residue 263 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 264 Number of atoms it contains 3 Atoms: 815 816 817 Generating HDLC for residue 264 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 265 Number of atoms it contains 3 Atoms: 818 819 820 Generating HDLC for residue 265 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 266 Number of atoms it contains 3 Atoms: 821 822 823 Generating HDLC for residue 266 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 267 Number of atoms it contains 3 Atoms: 824 825 826 Generating HDLC for residue 267 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 268 Number of atoms it contains 3 Atoms: 827 828 829 Generating HDLC for residue 268 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 269 Number of atoms it contains 3 Atoms: 830 831 832 Generating HDLC for residue 269 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 270 Number of atoms it contains 3 Atoms: 833 834 835 Generating HDLC for residue 270 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 271 Number of atoms it contains 3 Atoms: 836 837 838 Generating HDLC for residue 271 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 272 Number of atoms it contains 3 Atoms: 839 840 841 Generating HDLC for residue 272 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 273 Number of atoms it contains 3 Atoms: 842 843 844 Generating HDLC for residue 273 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 274 Number of atoms it contains 3 Atoms: 845 846 847 Generating HDLC for residue 274 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 275 Number of atoms it contains 3 Atoms: 848 849 850 Generating HDLC for residue 275 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 276 Number of atoms it contains 3 Atoms: 851 852 853 Generating HDLC for residue 276 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 277 Number of atoms it contains 3 Atoms: 854 855 856 Generating HDLC for residue 277 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 278 Number of atoms it contains 3 Atoms: 857 858 859 Generating HDLC for residue 278 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 279 Number of atoms it contains 3 Atoms: 860 861 862 Generating HDLC for residue 279 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 280 Number of atoms it contains 3 Atoms: 863 864 865 Generating HDLC for residue 280 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 281 Number of atoms it contains 3 Atoms: 866 867 868 Generating HDLC for residue 281 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 282 Number of atoms it contains 3 Atoms: 869 870 871 Generating HDLC for residue 282 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 283 Number of atoms it contains 3 Atoms: 872 873 874 Generating HDLC for residue 283 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 284 Number of atoms it contains 3 Atoms: 875 876 877 Generating HDLC for residue 284 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 285 Number of atoms it contains 3 Atoms: 878 879 880 Generating HDLC for residue 285 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 286 Number of atoms it contains 3 Atoms: 881 882 883 Generating HDLC for residue 286 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 287 Number of atoms it contains 3 Atoms: 884 885 886 Generating HDLC for residue 287 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 288 Number of atoms it contains 3 Atoms: 887 888 889 Generating HDLC for residue 288 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 289 Number of atoms it contains 3 Atoms: 890 891 892 Generating HDLC for residue 289 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 290 Number of atoms it contains 3 Atoms: 893 894 895 Generating HDLC for residue 290 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 291 Number of atoms it contains 3 Atoms: 896 897 898 Generating HDLC for residue 291 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 292 Number of atoms it contains 3 Atoms: 899 900 901 Generating HDLC for residue 292 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 293 Number of atoms it contains 3 Atoms: 902 903 904 Generating HDLC for residue 293 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 294 Number of atoms it contains 3 Atoms: 905 906 907 Generating HDLC for residue 294 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 295 Number of atoms it contains 3 Atoms: 908 909 910 Generating HDLC for residue 295 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 296 Number of atoms it contains 3 Atoms: 911 912 913 Generating HDLC for residue 296 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 297 Number of atoms it contains 3 Atoms: 914 915 916 Generating HDLC for residue 297 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 298 Number of atoms it contains 3 Atoms: 917 918 919 Generating HDLC for residue 298 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 299 Number of atoms it contains 3 Atoms: 920 921 922 Generating HDLC for residue 299 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 300 Number of atoms it contains 3 Atoms: 923 924 925 Generating HDLC for residue 300 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 301 Number of atoms it contains 3 Atoms: 926 927 928 Generating HDLC for residue 301 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 302 Number of atoms it contains 3 Atoms: 929 930 931 Generating HDLC for residue 302 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 303 Number of atoms it contains 3 Atoms: 932 933 934 Generating HDLC for residue 303 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 304 Number of atoms it contains 3 Atoms: 935 936 937 Generating HDLC for residue 304 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 305 Number of atoms it contains 3 Atoms: 938 939 940 Generating HDLC for residue 305 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 306 Number of atoms it contains 3 Atoms: 941 942 943 Generating HDLC for residue 306 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 307 Number of atoms it contains 3 Atoms: 944 945 946 Generating HDLC for residue 307 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 308 Number of atoms it contains 3 Atoms: 947 948 949 Generating HDLC for residue 308 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 309 Number of atoms it contains 3 Atoms: 950 951 952 Generating HDLC for residue 309 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 310 Number of atoms it contains 3 Atoms: 953 954 955 Generating HDLC for residue 310 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 311 Number of atoms it contains 3 Atoms: 956 957 958 Generating HDLC for residue 311 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 312 Number of atoms it contains 3 Atoms: 959 960 961 Generating HDLC for residue 312 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 313 Number of atoms it contains 3 Atoms: 962 963 964 Generating HDLC for residue 313 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 314 Number of atoms it contains 3 Atoms: 965 966 967 Generating HDLC for residue 314 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 315 Number of atoms it contains 3 Atoms: 968 969 970 Generating HDLC for residue 315 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 316 Number of atoms it contains 3 Atoms: 971 972 973 Generating HDLC for residue 316 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 317 Number of atoms it contains 3 Atoms: 974 975 976 Generating HDLC for residue 317 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 318 Number of atoms it contains 3 Atoms: 977 978 979 Generating HDLC for residue 318 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 319 Number of atoms it contains 3 Atoms: 980 981 982 Generating HDLC for residue 319 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 320 Number of atoms it contains 3 Atoms: 983 984 985 Generating HDLC for residue 320 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 321 Number of atoms it contains 3 Atoms: 986 987 988 Generating HDLC for residue 321 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 322 Number of atoms it contains 3 Atoms: 989 990 991 Generating HDLC for residue 322 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 323 Number of atoms it contains 3 Atoms: 992 993 994 Generating HDLC for residue 323 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 324 Number of atoms it contains 3 Atoms: 995 996 997 Generating HDLC for residue 324 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 325 Number of atoms it contains 3 Atoms: 998 999 1000 Generating HDLC for residue 325 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 326 Number of atoms it contains 3 Atoms: 1001 1002 1003 Generating HDLC for residue 326 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 327 Number of atoms it contains 3 Atoms: 1004 1005 1006 Generating HDLC for residue 327 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 328 Number of atoms it contains 3 Atoms: 1007 1008 1009 Generating HDLC for residue 328 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 329 Number of atoms it contains 3 Atoms: 1010 1011 1012 Generating HDLC for residue 329 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 330 Number of atoms it contains 3 Atoms: 1013 1014 1015 Generating HDLC for residue 330 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 331 Number of atoms it contains 3 Atoms: 1016 1017 1018 Generating HDLC for residue 331 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 332 Number of atoms it contains 3 Atoms: 1019 1020 1021 Generating HDLC for residue 332 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 333 Number of atoms it contains 3 Atoms: 1022 1023 1024 Generating HDLC for residue 333 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 334 Number of atoms it contains 3 Atoms: 1025 1026 1027 Generating HDLC for residue 334 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 335 Number of atoms it contains 3 Atoms: 1028 1029 1030 Generating HDLC for residue 335 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 336 Number of atoms it contains 3 Atoms: 1031 1032 1033 Generating HDLC for residue 336 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 337 Number of atoms it contains 3 Atoms: 1034 1035 1036 Generating HDLC for residue 337 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 338 Number of atoms it contains 3 Atoms: 1037 1038 1039 Generating HDLC for residue 338 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 339 Number of atoms it contains 3 Atoms: 1040 1041 1042 Generating HDLC for residue 339 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 340 Number of atoms it contains 3 Atoms: 1043 1044 1045 Generating HDLC for residue 340 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 341 Number of atoms it contains 3 Atoms: 1046 1047 1048 Generating HDLC for residue 341 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 342 Number of atoms it contains 3 Atoms: 1049 1050 1051 Generating HDLC for residue 342 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 343 Number of atoms it contains 3 Atoms: 1052 1053 1054 Generating HDLC for residue 343 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 344 Number of atoms it contains 3 Atoms: 1055 1056 1057 Generating HDLC for residue 344 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 345 Number of atoms it contains 3 Atoms: 1058 1059 1060 Generating HDLC for residue 345 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 346 Number of atoms it contains 3 Atoms: 1061 1062 1063 Generating HDLC for residue 346 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 347 Number of atoms it contains 3 Atoms: 1064 1065 1066 Generating HDLC for residue 347 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 348 Number of atoms it contains 3 Atoms: 1067 1068 1069 Generating HDLC for residue 348 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 349 Number of atoms it contains 3 Atoms: 1070 1071 1072 Generating HDLC for residue 349 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 350 Number of atoms it contains 3 Atoms: 1073 1074 1075 Generating HDLC for residue 350 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 351 Number of atoms it contains 3 Atoms: 1076 1077 1078 Generating HDLC for residue 351 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 352 Number of atoms it contains 3 Atoms: 1079 1080 1081 Generating HDLC for residue 352 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 353 Number of atoms it contains 3 Atoms: 1082 1083 1084 Generating HDLC for residue 353 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 354 Number of atoms it contains 3 Atoms: 1085 1086 1087 Generating HDLC for residue 354 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 355 Number of atoms it contains 3 Atoms: 1088 1089 1090 Generating HDLC for residue 355 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 356 Number of atoms it contains 3 Atoms: 1091 1092 1093 Generating HDLC for residue 356 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 357 Number of atoms it contains 3 Atoms: 1094 1095 1096 Generating HDLC for residue 357 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 358 Number of atoms it contains 3 Atoms: 1097 1098 1099 Generating HDLC for residue 358 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 359 Number of atoms it contains 3 Atoms: 1100 1101 1102 Generating HDLC for residue 359 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 360 Number of atoms it contains 3 Atoms: 1103 1104 1105 Generating HDLC for residue 360 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 361 Number of atoms it contains 3 Atoms: 1106 1107 1108 Generating HDLC for residue 361 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 362 Number of atoms it contains 3 Atoms: 1109 1110 1111 Generating HDLC for residue 362 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 363 Number of atoms it contains 3 Atoms: 1112 1113 1114 Generating HDLC for residue 363 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 364 Number of atoms it contains 3 Atoms: 1115 1116 1117 Generating HDLC for residue 364 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 365 Number of atoms it contains 3 Atoms: 1118 1119 1120 Generating HDLC for residue 365 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 366 Number of atoms it contains 3 Atoms: 1121 1122 1123 Generating HDLC for residue 366 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 367 Number of atoms it contains 3 Atoms: 1124 1125 1126 Generating HDLC for residue 367 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 368 Number of atoms it contains 3 Atoms: 1127 1128 1129 Generating HDLC for residue 368 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 369 Number of atoms it contains 3 Atoms: 1130 1131 1132 Generating HDLC for residue 369 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 370 Number of atoms it contains 3 Atoms: 1133 1134 1135 Generating HDLC for residue 370 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 371 Number of atoms it contains 3 Atoms: 1136 1137 1138 Generating HDLC for residue 371 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 372 Number of atoms it contains 3 Atoms: 1139 1140 1141 Generating HDLC for residue 372 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 373 Number of atoms it contains 3 Atoms: 1142 1143 1144 Generating HDLC for residue 373 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 374 Number of atoms it contains 3 Atoms: 1145 1146 1147 Generating HDLC for residue 374 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 375 Number of atoms it contains 3 Atoms: 1148 1149 1150 Generating HDLC for residue 375 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 376 Number of atoms it contains 3 Atoms: 1151 1152 1153 Generating HDLC for residue 376 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 377 Number of atoms it contains 3 Atoms: 1154 1155 1156 Generating HDLC for residue 377 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 378 Number of atoms it contains 3 Atoms: 1157 1158 1159 Generating HDLC for residue 378 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 379 Number of atoms it contains 3 Atoms: 1160 1161 1162 Generating HDLC for residue 379 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 380 Number of atoms it contains 3 Atoms: 1163 1164 1165 Generating HDLC for residue 380 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 381 Number of atoms it contains 3 Atoms: 1166 1167 1168 Generating HDLC for residue 381 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 382 Number of atoms it contains 3 Atoms: 1169 1170 1171 Generating HDLC for residue 382 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 383 Number of atoms it contains 3 Atoms: 1172 1173 1174 Generating HDLC for residue 383 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 384 Number of atoms it contains 3 Atoms: 1175 1176 1177 Generating HDLC for residue 384 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 385 Number of atoms it contains 3 Atoms: 1178 1179 1180 Generating HDLC for residue 385 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 386 Number of atoms it contains 3 Atoms: 1181 1182 1183 Generating HDLC for residue 386 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 387 Number of atoms it contains 3 Atoms: 1184 1185 1186 Generating HDLC for residue 387 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 388 Number of atoms it contains 3 Atoms: 1187 1188 1189 Generating HDLC for residue 388 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 389 Number of atoms it contains 3 Atoms: 1190 1191 1192 Generating HDLC for residue 389 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 390 Number of atoms it contains 3 Atoms: 1193 1194 1195 Generating HDLC for residue 390 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 391 Number of atoms it contains 3 Atoms: 1196 1197 1198 Generating HDLC for residue 391 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 392 Number of atoms it contains 3 Atoms: 1199 1200 1201 Generating HDLC for residue 392 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 393 Number of atoms it contains 3 Atoms: 1202 1203 1204 Generating HDLC for residue 393 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 394 Number of atoms it contains 3 Atoms: 1205 1206 1207 Generating HDLC for residue 394 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 395 Number of atoms it contains 3 Atoms: 1208 1209 1210 Generating HDLC for residue 395 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 396 Number of atoms it contains 3 Atoms: 1211 1212 1213 Generating HDLC for residue 396 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 397 Number of atoms it contains 3 Atoms: 1214 1215 1216 Generating HDLC for residue 397 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 398 Number of atoms it contains 3 Atoms: 1217 1218 1219 Generating HDLC for residue 398 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 399 Number of atoms it contains 3 Atoms: 1220 1221 1222 Generating HDLC for residue 399 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 400 Number of atoms it contains 3 Atoms: 1223 1224 1225 Generating HDLC for residue 400 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 401 Number of atoms it contains 3 Atoms: 1226 1227 1228 Generating HDLC for residue 401 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 402 Number of atoms it contains 3 Atoms: 1229 1230 1231 Generating HDLC for residue 402 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 403 Number of atoms it contains 3 Atoms: 1232 1233 1234 Generating HDLC for residue 403 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 404 Number of atoms it contains 3 Atoms: 1235 1236 1237 Generating HDLC for residue 404 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 405 Number of atoms it contains 3 Atoms: 1238 1239 1240 Generating HDLC for residue 405 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 406 Number of atoms it contains 3 Atoms: 1241 1242 1243 Generating HDLC for residue 406 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 407 Number of atoms it contains 3 Atoms: 1244 1245 1246 Generating HDLC for residue 407 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 408 Number of atoms it contains 3 Atoms: 1247 1248 1249 Generating HDLC for residue 408 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 409 Number of atoms it contains 3 Atoms: 1250 1251 1252 Generating HDLC for residue 409 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 410 Number of atoms it contains 3 Atoms: 1253 1254 1255 Generating HDLC for residue 410 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 411 Number of atoms it contains 3 Atoms: 1256 1257 1258 Generating HDLC for residue 411 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 412 Number of atoms it contains 3 Atoms: 1259 1260 1261 Generating HDLC for residue 412 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 413 Number of atoms it contains 3 Atoms: 1262 1263 1264 Generating HDLC for residue 413 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 414 Number of atoms it contains 3 Atoms: 1265 1266 1267 Generating HDLC for residue 414 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 415 Number of atoms it contains 3 Atoms: 1268 1269 1270 Generating HDLC for residue 415 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 416 Number of atoms it contains 3 Atoms: 1271 1272 1273 Generating HDLC for residue 416 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 417 Number of atoms it contains 3 Atoms: 1274 1275 1276 Generating HDLC for residue 417 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 418 Number of atoms it contains 3 Atoms: 1277 1278 1279 Generating HDLC for residue 418 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 419 Number of atoms it contains 3 Atoms: 1280 1281 1282 Generating HDLC for residue 419 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 420 Number of atoms it contains 3 Atoms: 1283 1284 1285 Generating HDLC for residue 420 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 421 Number of atoms it contains 3 Atoms: 1286 1287 1288 Generating HDLC for residue 421 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 422 Number of atoms it contains 3 Atoms: 1289 1290 1291 Generating HDLC for residue 422 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 423 Number of atoms it contains 3 Atoms: 1292 1293 1294 Generating HDLC for residue 423 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 424 Number of atoms it contains 3 Atoms: 1295 1296 1297 Generating HDLC for residue 424 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 425 Number of atoms it contains 3 Atoms: 1301 1302 1303 Generating HDLC for residue 425 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 426 Number of atoms it contains 3 Atoms: 1304 1305 1306 Generating HDLC for residue 426 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 427 Number of atoms it contains 3 Atoms: 1307 1308 1309 Generating HDLC for residue 427 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 428 Number of atoms it contains 3 Atoms: 1310 1311 1312 Generating HDLC for residue 428 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 429 Number of atoms it contains 3 Atoms: 1313 1314 1315 Generating HDLC for residue 429 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 430 Number of atoms it contains 3 Atoms: 1316 1317 1318 Generating HDLC for residue 430 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 431 Number of atoms it contains 3 Atoms: 1319 1320 1321 Generating HDLC for residue 431 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 432 Number of atoms it contains 3 Atoms: 1322 1323 1324 Generating HDLC for residue 432 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 433 Number of atoms it contains 3 Atoms: 1325 1326 1327 Generating HDLC for residue 433 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 434 Number of atoms it contains 3 Atoms: 1328 1329 1330 Generating HDLC for residue 434 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 435 Number of atoms it contains 3 Atoms: 1331 1332 1333 Generating HDLC for residue 435 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 436 Number of atoms it contains 3 Atoms: 1334 1335 1336 Generating HDLC for residue 436 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 437 Number of atoms it contains 3 Atoms: 1337 1338 1339 Generating HDLC for residue 437 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 438 Number of atoms it contains 3 Atoms: 1340 1341 1342 Generating HDLC for residue 438 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 439 Number of atoms it contains 3 Atoms: 1343 1344 1345 Generating HDLC for residue 439 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 440 Number of atoms it contains 3 Atoms: 1346 1347 1348 Generating HDLC for residue 440 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 441 Number of atoms it contains 3 Atoms: 1349 1350 1351 Generating HDLC for residue 441 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 442 Number of atoms it contains 3 Atoms: 1352 1353 1354 Generating HDLC for residue 442 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 443 Number of atoms it contains 3 Atoms: 1355 1356 1357 Generating HDLC for residue 443 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 444 Number of atoms it contains 3 Atoms: 1358 1359 1360 Generating HDLC for residue 444 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 445 Number of atoms it contains 3 Atoms: 1361 1362 1363 Generating HDLC for residue 445 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 446 Number of atoms it contains 3 Atoms: 1364 1365 1366 Generating HDLC for residue 446 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 447 Number of atoms it contains 3 Atoms: 1367 1368 1369 Generating HDLC for residue 447 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 448 Number of atoms it contains 3 Atoms: 1370 1371 1372 Generating HDLC for residue 448 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 449 Number of atoms it contains 3 Atoms: 1373 1374 1375 Generating HDLC for residue 449 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 450 Number of atoms it contains 3 Atoms: 1376 1377 1378 Generating HDLC for residue 450 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 451 Number of atoms it contains 3 Atoms: 1379 1380 1381 Generating HDLC for residue 451 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 452 Number of atoms it contains 3 Atoms: 1382 1383 1384 Generating HDLC for residue 452 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 453 Number of atoms it contains 3 Atoms: 1385 1386 1387 Generating HDLC for residue 453 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 454 Number of atoms it contains 3 Atoms: 1388 1389 1390 Generating HDLC for residue 454 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 455 Number of atoms it contains 3 Atoms: 1391 1392 1393 Generating HDLC for residue 455 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 456 Number of atoms it contains 3 Atoms: 1394 1395 1396 Generating HDLC for residue 456 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 457 Number of atoms it contains 3 Atoms: 1397 1398 1399 Generating HDLC for residue 457 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 458 Number of atoms it contains 3 Atoms: 1400 1401 1402 Generating HDLC for residue 458 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 459 Number of atoms it contains 3 Atoms: 1403 1404 1405 Generating HDLC for residue 459 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 460 Number of atoms it contains 3 Atoms: 1406 1407 1408 Generating HDLC for residue 460 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 461 Number of atoms it contains 3 Atoms: 1409 1410 1411 Generating HDLC for residue 461 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 462 Number of atoms it contains 3 Atoms: 1412 1413 1414 Generating HDLC for residue 462 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 463 Number of atoms it contains 3 Atoms: 1415 1416 1417 Generating HDLC for residue 463 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 464 Number of atoms it contains 3 Atoms: 1418 1419 1420 Generating HDLC for residue 464 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 465 Number of atoms it contains 3 Atoms: 1421 1422 1423 Generating HDLC for residue 465 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 466 Number of atoms it contains 3 Atoms: 1424 1425 1426 Generating HDLC for residue 466 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 467 Number of atoms it contains 3 Atoms: 1427 1428 1429 Generating HDLC for residue 467 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 468 Number of atoms it contains 3 Atoms: 1430 1431 1432 Generating HDLC for residue 468 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 469 Number of atoms it contains 3 Atoms: 1433 1434 1435 Generating HDLC for residue 469 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 470 Number of atoms it contains 3 Atoms: 1436 1437 1438 Generating HDLC for residue 470 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 471 Number of atoms it contains 3 Atoms: 1439 1440 1441 Generating HDLC for residue 471 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 472 Number of atoms it contains 3 Atoms: 1442 1443 1444 Generating HDLC for residue 472 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 473 Number of atoms it contains 3 Atoms: 1445 1446 1447 Generating HDLC for residue 473 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 474 Number of atoms it contains 3 Atoms: 1448 1449 1450 Generating HDLC for residue 474 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 475 Number of atoms it contains 3 Atoms: 1451 1452 1453 Generating HDLC for residue 475 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 476 Number of atoms it contains 3 Atoms: 1454 1455 1456 Generating HDLC for residue 476 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 477 Number of atoms it contains 3 Atoms: 1457 1458 1459 Generating HDLC for residue 477 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 478 Number of atoms it contains 3 Atoms: 1460 1461 1462 Generating HDLC for residue 478 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 479 Number of atoms it contains 3 Atoms: 1463 1464 1465 Generating HDLC for residue 479 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 480 Number of atoms it contains 3 Atoms: 1466 1467 1468 Generating HDLC for residue 480 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 481 Number of atoms it contains 3 Atoms: 1469 1470 1471 Generating HDLC for residue 481 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 482 Number of atoms it contains 3 Atoms: 1472 1473 1474 Generating HDLC for residue 482 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 483 Number of atoms it contains 3 Atoms: 1475 1476 1477 Generating HDLC for residue 483 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 484 Number of atoms it contains 3 Atoms: 1478 1479 1480 Generating HDLC for residue 484 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 485 Number of atoms it contains 3 Atoms: 1481 1482 1483 Generating HDLC for residue 485 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 486 Number of atoms it contains 3 Atoms: 1484 1485 1486 Generating HDLC for residue 486 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 487 Number of atoms it contains 3 Atoms: 1487 1488 1489 Generating HDLC for residue 487 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 488 Number of atoms it contains 3 Atoms: 1490 1491 1492 Generating HDLC for residue 488 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 489 Number of atoms it contains 3 Atoms: 1493 1494 1495 Generating HDLC for residue 489 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 490 Number of atoms it contains 3 Atoms: 1496 1497 1498 Generating HDLC for residue 490 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 491 Number of atoms it contains 3 Atoms: 1499 1500 1501 Generating HDLC for residue 491 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 492 Number of atoms it contains 3 Atoms: 1502 1503 1504 Generating HDLC for residue 492 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 493 Number of atoms it contains 3 Atoms: 1505 1506 1507 Generating HDLC for residue 493 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 494 Number of atoms it contains 3 Atoms: 1508 1509 1510 Generating HDLC for residue 494 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 495 Number of atoms it contains 3 Atoms: 1511 1512 1513 Generating HDLC for residue 495 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 496 Number of atoms it contains 3 Atoms: 1514 1515 1516 Generating HDLC for residue 496 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 497 Number of atoms it contains 3 Atoms: 1517 1518 1519 Generating HDLC for residue 497 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 498 Number of atoms it contains 3 Atoms: 1520 1521 1522 Generating HDLC for residue 498 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 499 Number of atoms it contains 3 Atoms: 1523 1524 1525 Generating HDLC for residue 499 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 500 Number of atoms it contains 3 Atoms: 1526 1527 1528 Generating HDLC for residue 500 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 501 Number of atoms it contains 3 Atoms: 1529 1530 1531 Generating HDLC for residue 501 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 502 Number of atoms it contains 3 Atoms: 1532 1533 1534 Generating HDLC for residue 502 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 503 Number of atoms it contains 3 Atoms: 1535 1536 1537 Generating HDLC for residue 503 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 504 Number of atoms it contains 3 Atoms: 1538 1539 1540 Generating HDLC for residue 504 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 505 Number of atoms it contains 3 Atoms: 1541 1542 1543 Generating HDLC for residue 505 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 506 Number of atoms it contains 3 Atoms: 1544 1545 1546 Generating HDLC for residue 506 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 507 Number of atoms it contains 3 Atoms: 1547 1548 1549 Generating HDLC for residue 507 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 508 Number of atoms it contains 3 Atoms: 1550 1551 1552 Generating HDLC for residue 508 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 509 Number of atoms it contains 3 Atoms: 1553 1554 1555 Generating HDLC for residue 509 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 510 Number of atoms it contains 3 Atoms: 1556 1557 1558 Generating HDLC for residue 510 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 511 Number of atoms it contains 3 Atoms: 1559 1560 1561 Generating HDLC for residue 511 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 512 Number of atoms it contains 3 Atoms: 1562 1563 1564 Generating HDLC for residue 512 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 513 Number of atoms it contains 3 Atoms: 1565 1566 1567 Generating HDLC for residue 513 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 514 Number of atoms it contains 3 Atoms: 1568 1569 1570 Generating HDLC for residue 514 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 515 Number of atoms it contains 3 Atoms: 1571 1572 1573 Generating HDLC for residue 515 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 516 Number of atoms it contains 3 Atoms: 1574 1575 1576 Generating HDLC for residue 516 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 517 Number of atoms it contains 3 Atoms: 1577 1578 1579 Generating HDLC for residue 517 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 518 Number of atoms it contains 3 Atoms: 1580 1581 1582 Generating HDLC for residue 518 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 519 Number of atoms it contains 3 Atoms: 1583 1584 1585 Generating HDLC for residue 519 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 520 Number of atoms it contains 3 Atoms: 1586 1587 1588 Generating HDLC for residue 520 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 521 Number of atoms it contains 3 Atoms: 1589 1590 1591 Generating HDLC for residue 521 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 522 Number of atoms it contains 3 Atoms: 1592 1593 1594 Generating HDLC for residue 522 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 523 Number of atoms it contains 3 Atoms: 1595 1596 1597 Generating HDLC for residue 523 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 524 Number of atoms it contains 3 Atoms: 1598 1599 1600 Generating HDLC for residue 524 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 525 Number of atoms it contains 3 Atoms: 1601 1602 1603 Generating HDLC for residue 525 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 526 Number of atoms it contains 3 Atoms: 1604 1605 1606 Generating HDLC for residue 526 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 527 Number of atoms it contains 3 Atoms: 1607 1608 1609 Generating HDLC for residue 527 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 528 Number of atoms it contains 3 Atoms: 1610 1611 1612 Generating HDLC for residue 528 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 529 Number of atoms it contains 3 Atoms: 1613 1614 1615 Generating HDLC for residue 529 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 530 Number of atoms it contains 3 Atoms: 1616 1617 1618 Generating HDLC for residue 530 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 531 Number of atoms it contains 3 Atoms: 1619 1620 1621 Generating HDLC for residue 531 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 532 Number of atoms it contains 3 Atoms: 1622 1623 1624 Generating HDLC for residue 532 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 533 Number of atoms it contains 3 Atoms: 1625 1626 1627 Generating HDLC for residue 533 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 534 Number of atoms it contains 3 Atoms: 1628 1629 1630 Generating HDLC for residue 534 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 535 Number of atoms it contains 3 Atoms: 1631 1632 1633 Generating HDLC for residue 535 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 536 Number of atoms it contains 3 Atoms: 1634 1635 1636 Generating HDLC for residue 536 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 537 Number of atoms it contains 3 Atoms: 1637 1638 1639 Generating HDLC for residue 537 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 538 Number of atoms it contains 3 Atoms: 1640 1641 1642 Generating HDLC for residue 538 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 539 Number of atoms it contains 3 Atoms: 1643 1644 1645 Generating HDLC for residue 539 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 540 Number of atoms it contains 3 Atoms: 1646 1647 1648 Generating HDLC for residue 540 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 541 Number of atoms it contains 3 Atoms: 1649 1650 1651 Generating HDLC for residue 541 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 542 Number of atoms it contains 3 Atoms: 1652 1653 1654 Generating HDLC for residue 542 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 543 Number of atoms it contains 3 Atoms: 1655 1656 1657 Generating HDLC for residue 543 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 544 Number of atoms it contains 3 Atoms: 1658 1659 1660 Generating HDLC for residue 544 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 545 Number of atoms it contains 3 Atoms: 1661 1662 1663 Generating HDLC for residue 545 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 546 Number of atoms it contains 3 Atoms: 1664 1665 1666 Generating HDLC for residue 546 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 547 Number of atoms it contains 3 Atoms: 1667 1668 1669 Generating HDLC for residue 547 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 548 Number of atoms it contains 3 Atoms: 1670 1671 1672 Generating HDLC for residue 548 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 549 Number of atoms it contains 3 Atoms: 1673 1674 1675 Generating HDLC for residue 549 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 550 Number of atoms it contains 3 Atoms: 1676 1677 1678 Generating HDLC for residue 550 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 551 Number of atoms it contains 3 Atoms: 1679 1680 1681 Generating HDLC for residue 551 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 552 Number of atoms it contains 3 Atoms: 1682 1683 1684 Generating HDLC for residue 552 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 553 Number of atoms it contains 3 Atoms: 1685 1686 1687 Generating HDLC for residue 553 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 554 Number of atoms it contains 3 Atoms: 1688 1689 1690 Generating HDLC for residue 554 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 555 Number of atoms it contains 3 Atoms: 1691 1692 1693 Generating HDLC for residue 555 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 556 Number of atoms it contains 3 Atoms: 1694 1695 1696 Generating HDLC for residue 556 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 557 Number of atoms it contains 3 Atoms: 1697 1698 1699 Generating HDLC for residue 557 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 558 Number of atoms it contains 3 Atoms: 1700 1701 1702 Generating HDLC for residue 558 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 559 Number of atoms it contains 3 Atoms: 1703 1704 1705 Generating HDLC for residue 559 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 560 Number of atoms it contains 3 Atoms: 1706 1707 1708 Generating HDLC for residue 560 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 561 Number of atoms it contains 3 Atoms: 1709 1710 1711 Generating HDLC for residue 561 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 562 Number of atoms it contains 3 Atoms: 1712 1713 1714 Generating HDLC for residue 562 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 563 Number of atoms it contains 3 Atoms: 1715 1716 1717 Generating HDLC for residue 563 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 564 Number of atoms it contains 3 Atoms: 1718 1719 1720 Generating HDLC for residue 564 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 565 Number of atoms it contains 3 Atoms: 1721 1722 1723 Generating HDLC for residue 565 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 566 Number of atoms it contains 3 Atoms: 1724 1725 1726 Generating HDLC for residue 566 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 567 Number of atoms it contains 3 Atoms: 1727 1728 1729 Generating HDLC for residue 567 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 568 Number of atoms it contains 3 Atoms: 1730 1731 1732 Generating HDLC for residue 568 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 569 Number of atoms it contains 3 Atoms: 1733 1734 1735 Generating HDLC for residue 569 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 570 Number of atoms it contains 3 Atoms: 1736 1737 1738 Generating HDLC for residue 570 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 571 Number of atoms it contains 3 Atoms: 1739 1740 1741 Generating HDLC for residue 571 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 572 Number of atoms it contains 3 Atoms: 1742 1743 1744 Generating HDLC for residue 572 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 573 Number of atoms it contains 3 Atoms: 1745 1746 1747 Generating HDLC for residue 573 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 574 Number of atoms it contains 3 Atoms: 1748 1749 1750 Generating HDLC for residue 574 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 575 Number of atoms it contains 3 Atoms: 1751 1752 1753 Generating HDLC for residue 575 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 576 Number of atoms it contains 3 Atoms: 1754 1755 1756 Generating HDLC for residue 576 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 577 Number of atoms it contains 3 Atoms: 1757 1758 1759 Generating HDLC for residue 577 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 578 Number of atoms it contains 3 Atoms: 1760 1761 1762 Generating HDLC for residue 578 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 579 Number of atoms it contains 3 Atoms: 1763 1764 1765 Generating HDLC for residue 579 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 580 Number of atoms it contains 3 Atoms: 1766 1767 1768 Generating HDLC for residue 580 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 581 Number of atoms it contains 3 Atoms: 1769 1770 1771 Generating HDLC for residue 581 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 582 Number of atoms it contains 3 Atoms: 1772 1773 1774 Generating HDLC for residue 582 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 583 Number of atoms it contains 3 Atoms: 1775 1776 1777 Generating HDLC for residue 583 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 584 Number of atoms it contains 3 Atoms: 1778 1779 1780 Generating HDLC for residue 584 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 585 Number of atoms it contains 3 Atoms: 1781 1782 1783 Generating HDLC for residue 585 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 586 Number of atoms it contains 3 Atoms: 1784 1785 1786 Generating HDLC for residue 586 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 587 Number of atoms it contains 3 Atoms: 1787 1788 1789 Generating HDLC for residue 587 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 588 Number of atoms it contains 3 Atoms: 1790 1791 1792 Generating HDLC for residue 588 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 589 Number of atoms it contains 3 Atoms: 1793 1794 1795 Generating HDLC for residue 589 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 590 Number of atoms it contains 3 Atoms: 1796 1797 1798 Generating HDLC for residue 590 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 591 Number of atoms it contains 3 Atoms: 1799 1800 1801 Generating HDLC for residue 591 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 592 Number of atoms it contains 3 Atoms: 1802 1803 1804 Generating HDLC for residue 592 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 593 Number of atoms it contains 3 Atoms: 1805 1806 1807 Generating HDLC for residue 593 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 594 Number of atoms it contains 3 Atoms: 1808 1809 1810 Generating HDLC for residue 594 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 595 Number of atoms it contains 3 Atoms: 1811 1812 1813 Generating HDLC for residue 595 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 596 Number of atoms it contains 3 Atoms: 1814 1815 1816 Generating HDLC for residue 596 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 597 Number of atoms it contains 3 Atoms: 1817 1818 1819 Generating HDLC for residue 597 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 598 Number of atoms it contains 3 Atoms: 1820 1821 1822 Generating HDLC for residue 598 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 599 Number of atoms it contains 3 Atoms: 1823 1824 1825 Generating HDLC for residue 599 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 600 Number of atoms it contains 3 Atoms: 1826 1827 1828 Generating HDLC for residue 600 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 601 Number of atoms it contains 3 Atoms: 1829 1830 1831 Generating HDLC for residue 601 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 602 Number of atoms it contains 3 Atoms: 1832 1833 1834 Generating HDLC for residue 602 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 603 Number of atoms it contains 3 Atoms: 1835 1836 1837 Generating HDLC for residue 603 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 604 Number of atoms it contains 3 Atoms: 1838 1839 1840 Generating HDLC for residue 604 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 605 Number of atoms it contains 3 Atoms: 1841 1842 1843 Generating HDLC for residue 605 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 606 Number of atoms it contains 3 Atoms: 1844 1845 1846 Generating HDLC for residue 606 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 607 Number of atoms it contains 3 Atoms: 1847 1848 1849 Generating HDLC for residue 607 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 608 Number of atoms it contains 3 Atoms: 1850 1851 1852 Generating HDLC for residue 608 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 609 Number of atoms it contains 3 Atoms: 1853 1854 1855 Generating HDLC for residue 609 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 610 Number of atoms it contains 3 Atoms: 1856 1857 1858 Generating HDLC for residue 610 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 611 Number of atoms it contains 3 Atoms: 1859 1860 1861 Generating HDLC for residue 611 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 612 Number of atoms it contains 3 Atoms: 1862 1863 1864 Generating HDLC for residue 612 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 613 Number of atoms it contains 3 Atoms: 1865 1866 1867 Generating HDLC for residue 613 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 614 Number of atoms it contains 3 Atoms: 1868 1869 1870 Generating HDLC for residue 614 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 615 Number of atoms it contains 3 Atoms: 1871 1872 1873 Generating HDLC for residue 615 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 616 Number of atoms it contains 3 Atoms: 1874 1875 1876 Generating HDLC for residue 616 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 617 Number of atoms it contains 3 Atoms: 1877 1878 1879 Generating HDLC for residue 617 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 618 Number of atoms it contains 3 Atoms: 1880 1881 1882 Generating HDLC for residue 618 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 619 Number of atoms it contains 3 Atoms: 1883 1884 1885 Generating HDLC for residue 619 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 620 Number of atoms it contains 3 Atoms: 1886 1887 1888 Generating HDLC for residue 620 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 621 Number of atoms it contains 3 Atoms: 1889 1890 1891 Generating HDLC for residue 621 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 622 Number of atoms it contains 3 Atoms: 1892 1893 1894 Generating HDLC for residue 622 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 623 Number of atoms it contains 3 Atoms: 1895 1896 1897 Generating HDLC for residue 623 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 624 Number of atoms it contains 3 Atoms: 1898 1899 1900 Generating HDLC for residue 624 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 625 Number of atoms it contains 3 Atoms: 1901 1902 1903 Generating HDLC for residue 625 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 626 Number of atoms it contains 3 Atoms: 1904 1905 1906 Generating HDLC for residue 626 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 627 Number of atoms it contains 3 Atoms: 1907 1908 1909 Generating HDLC for residue 627 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 628 Number of atoms it contains 3 Atoms: 1910 1911 1912 Generating HDLC for residue 628 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 629 Number of atoms it contains 3 Atoms: 1913 1914 1915 Generating HDLC for residue 629 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 630 Number of atoms it contains 3 Atoms: 1916 1917 1918 Generating HDLC for residue 630 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 631 Number of atoms it contains 3 Atoms: 1919 1920 1921 Generating HDLC for residue 631 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 632 Number of atoms it contains 3 Atoms: 1922 1923 1924 Generating HDLC for residue 632 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 633 Number of atoms it contains 3 Atoms: 1925 1926 1927 Generating HDLC for residue 633 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 634 Number of atoms it contains 3 Atoms: 1928 1929 1930 Generating HDLC for residue 634 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 635 Number of atoms it contains 3 Atoms: 1931 1932 1933 Generating HDLC for residue 635 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 636 Number of atoms it contains 3 Atoms: 1934 1935 1936 Generating HDLC for residue 636 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 637 Number of atoms it contains 3 Atoms: 1937 1938 1939 Generating HDLC for residue 637 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 638 Number of atoms it contains 3 Atoms: 1940 1941 1942 Generating HDLC for residue 638 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 639 Number of atoms it contains 3 Atoms: 1943 1944 1945 Generating HDLC for residue 639 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 640 Number of atoms it contains 3 Atoms: 1946 1947 1948 Generating HDLC for residue 640 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 641 Number of atoms it contains 3 Atoms: 1949 1950 1951 Generating HDLC for residue 641 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 642 Number of atoms it contains 3 Atoms: 1952 1953 1954 Generating HDLC for residue 642 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 643 Number of atoms it contains 3 Atoms: 1955 1956 1957 Generating HDLC for residue 643 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 644 Number of atoms it contains 3 Atoms: 1958 1959 1960 Generating HDLC for residue 644 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 645 Number of atoms it contains 3 Atoms: 1961 1962 1963 Generating HDLC for residue 645 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 646 Number of atoms it contains 3 Atoms: 1964 1965 1966 Generating HDLC for residue 646 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 647 Number of atoms it contains 3 Atoms: 1967 1968 1969 Generating HDLC for residue 647 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 648 Number of atoms it contains 3 Atoms: 1970 1971 1972 Generating HDLC for residue 648 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 649 Number of atoms it contains 3 Atoms: 1973 1974 1975 Generating HDLC for residue 649 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 650 Number of atoms it contains 3 Atoms: 1976 1977 1978 Generating HDLC for residue 650 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 651 Number of atoms it contains 3 Atoms: 1979 1980 1981 Generating HDLC for residue 651 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 652 Number of atoms it contains 3 Atoms: 1982 1983 1984 Generating HDLC for residue 652 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 653 Number of atoms it contains 3 Atoms: 1985 1986 1987 Generating HDLC for residue 653 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 654 Number of atoms it contains 3 Atoms: 1988 1989 1990 Generating HDLC for residue 654 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 655 Number of atoms it contains 3 Atoms: 1991 1992 1993 Generating HDLC for residue 655 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 656 Number of atoms it contains 3 Atoms: 1994 1995 1996 Generating HDLC for residue 656 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 657 Number of atoms it contains 3 Atoms: 1997 1998 1999 Generating HDLC for residue 657 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 658 Number of atoms it contains 3 Atoms: 2000 2001 2002 Generating HDLC for residue 658 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 659 Number of atoms it contains 3 Atoms: 2003 2004 2005 Generating HDLC for residue 659 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 660 Number of atoms it contains 3 Atoms: 2006 2007 2008 Generating HDLC for residue 660 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 661 Number of atoms it contains 3 Atoms: 2009 2010 2011 Generating HDLC for residue 661 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 662 Number of atoms it contains 3 Atoms: 2012 2013 2014 Generating HDLC for residue 662 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 663 Number of atoms it contains 3 Atoms: 2015 2016 2017 Generating HDLC for residue 663 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 664 Number of atoms it contains 3 Atoms: 2018 2019 2020 Generating HDLC for residue 664 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 665 Number of atoms it contains 3 Atoms: 2021 2022 2023 Generating HDLC for residue 665 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 666 Number of atoms it contains 3 Atoms: 2024 2025 2026 Generating HDLC for residue 666 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 667 Number of atoms it contains 3 Atoms: 2027 2028 2029 Generating HDLC for residue 667 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 668 Number of atoms it contains 3 Atoms: 2030 2031 2032 Generating HDLC for residue 668 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 669 Number of atoms it contains 3 Atoms: 2033 2034 2035 Generating HDLC for residue 669 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 670 Number of atoms it contains 3 Atoms: 2036 2037 2038 Generating HDLC for residue 670 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 671 Number of atoms it contains 3 Atoms: 2039 2040 2041 Generating HDLC for residue 671 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 672 Number of atoms it contains 3 Atoms: 2042 2043 2044 Generating HDLC for residue 672 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 673 Number of atoms it contains 3 Atoms: 2045 2046 2047 Generating HDLC for residue 673 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 674 Number of atoms it contains 3 Atoms: 2048 2049 2050 Generating HDLC for residue 674 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 675 Number of atoms it contains 3 Atoms: 2051 2052 2053 Generating HDLC for residue 675 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 676 Number of atoms it contains 3 Atoms: 2054 2055 2056 Generating HDLC for residue 676 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 677 Number of atoms it contains 3 Atoms: 2057 2058 2059 Generating HDLC for residue 677 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 678 Number of atoms it contains 3 Atoms: 2060 2061 2062 Generating HDLC for residue 678 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 679 Number of atoms it contains 3 Atoms: 2063 2064 2065 Generating HDLC for residue 679 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 680 Number of atoms it contains 3 Atoms: 2066 2067 2068 Generating HDLC for residue 680 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 681 Number of atoms it contains 3 Atoms: 2069 2070 2071 Generating HDLC for residue 681 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 682 Number of atoms it contains 3 Atoms: 2072 2073 2074 Generating HDLC for residue 682 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 683 Number of atoms it contains 3 Atoms: 2075 2076 2077 Generating HDLC for residue 683 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 684 Number of atoms it contains 3 Atoms: 2078 2079 2080 Generating HDLC for residue 684 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 685 Number of atoms it contains 3 Atoms: 2081 2082 2083 Generating HDLC for residue 685 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 686 Number of atoms it contains 3 Atoms: 2084 2085 2086 Generating HDLC for residue 686 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 687 Number of atoms it contains 3 Atoms: 2087 2088 2089 Generating HDLC for residue 687 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 688 Number of atoms it contains 3 Atoms: 2090 2091 2092 Generating HDLC for residue 688 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 689 Number of atoms it contains 3 Atoms: 2093 2094 2095 Generating HDLC for residue 689 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 690 Number of atoms it contains 3 Atoms: 2096 2097 2098 Generating HDLC for residue 690 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 691 Number of atoms it contains 3 Atoms: 2099 2100 2101 Generating HDLC for residue 691 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 692 Number of atoms it contains 3 Atoms: 2102 2103 2104 Generating HDLC for residue 692 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 693 Number of atoms it contains 3 Atoms: 2105 2106 2107 Generating HDLC for residue 693 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 694 Number of atoms it contains 3 Atoms: 2108 2109 2110 Generating HDLC for residue 694 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 695 Number of atoms it contains 3 Atoms: 2111 2112 2113 Generating HDLC for residue 695 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 696 Number of atoms it contains 3 Atoms: 2114 2115 2116 Generating HDLC for residue 696 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 697 Number of atoms it contains 3 Atoms: 2117 2118 2119 Generating HDLC for residue 697 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 698 Number of atoms it contains 3 Atoms: 2120 2121 2122 Generating HDLC for residue 698 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 699 Number of atoms it contains 3 Atoms: 2123 2124 2125 Generating HDLC for residue 699 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 700 Number of atoms it contains 3 Atoms: 2126 2127 2128 Generating HDLC for residue 700 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 701 Number of atoms it contains 3 Atoms: 2129 2130 2131 Generating HDLC for residue 701 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 702 Number of atoms it contains 3 Atoms: 2132 2133 2134 Generating HDLC for residue 702 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 703 Number of atoms it contains 3 Atoms: 2135 2136 2137 Generating HDLC for residue 703 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 704 Number of atoms it contains 3 Atoms: 2138 2139 2140 Generating HDLC for residue 704 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 705 Number of atoms it contains 3 Atoms: 2141 2142 2143 Generating HDLC for residue 705 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 706 Number of atoms it contains 3 Atoms: 2144 2145 2146 Generating HDLC for residue 706 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 707 Number of atoms it contains 3 Atoms: 2147 2148 2149 Generating HDLC for residue 707 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 708 Number of atoms it contains 3 Atoms: 2150 2151 2152 Generating HDLC for residue 708 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 709 Number of atoms it contains 3 Atoms: 2153 2154 2155 Generating HDLC for residue 709 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 710 Number of atoms it contains 3 Atoms: 2156 2157 2158 Generating HDLC for residue 710 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 711 Number of atoms it contains 3 Atoms: 2159 2160 2161 Generating HDLC for residue 711 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 712 Number of atoms it contains 3 Atoms: 2162 2163 2164 Generating HDLC for residue 712 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 713 Number of atoms it contains 3 Atoms: 2165 2166 2167 Generating HDLC for residue 713 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 714 Number of atoms it contains 3 Atoms: 2168 2169 2170 Generating HDLC for residue 714 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 715 Number of atoms it contains 3 Atoms: 2171 2172 2173 Generating HDLC for residue 715 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 716 Number of atoms it contains 3 Atoms: 2174 2175 2176 Generating HDLC for residue 716 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 717 Number of atoms it contains 3 Atoms: 2177 2178 2179 Generating HDLC for residue 717 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 718 Number of atoms it contains 3 Atoms: 2180 2181 2182 Generating HDLC for residue 718 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 719 Number of atoms it contains 3 Atoms: 2183 2184 2185 Generating HDLC for residue 719 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 720 Number of atoms it contains 3 Atoms: 2186 2187 2188 Generating HDLC for residue 720 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 721 Number of atoms it contains 3 Atoms: 2189 2190 2191 Generating HDLC for residue 721 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 722 Number of atoms it contains 3 Atoms: 2192 2193 2194 Generating HDLC for residue 722 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 723 Number of atoms it contains 3 Atoms: 2195 2196 2197 Generating HDLC for residue 723 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 724 Number of atoms it contains 3 Atoms: 2198 2199 2200 Generating HDLC for residue 724 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 725 Number of atoms it contains 3 Atoms: 2201 2202 2203 Generating HDLC for residue 725 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 726 Number of atoms it contains 3 Atoms: 2204 2205 2206 Generating HDLC for residue 726 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 727 Number of atoms it contains 3 Atoms: 2207 2208 2209 Generating HDLC for residue 727 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 728 Number of atoms it contains 3 Atoms: 2210 2211 2212 Generating HDLC for residue 728 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 729 Number of atoms it contains 3 Atoms: 2213 2214 2215 Generating HDLC for residue 729 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 730 Number of atoms it contains 3 Atoms: 2216 2217 2218 Generating HDLC for residue 730 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 731 Number of atoms it contains 3 Atoms: 2219 2220 2221 Generating HDLC for residue 731 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 732 Number of atoms it contains 3 Atoms: 2222 2223 2224 Generating HDLC for residue 732 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 733 Number of atoms it contains 3 Atoms: 2225 2226 2227 Generating HDLC for residue 733 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 734 Number of atoms it contains 3 Atoms: 2228 2229 2230 Generating HDLC for residue 734 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 735 Number of atoms it contains 3 Atoms: 2231 2232 2233 Generating HDLC for residue 735 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 736 Number of atoms it contains 3 Atoms: 2234 2235 2236 Generating HDLC for residue 736 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 737 Number of atoms it contains 3 Atoms: 2237 2238 2239 Generating HDLC for residue 737 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 738 Number of atoms it contains 3 Atoms: 2240 2241 2242 Generating HDLC for residue 738 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 739 Number of atoms it contains 3 Atoms: 2243 2244 2245 Generating HDLC for residue 739 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 740 Number of atoms it contains 3 Atoms: 2246 2247 2248 Generating HDLC for residue 740 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 741 Number of atoms it contains 3 Atoms: 2249 2250 2251 Generating HDLC for residue 741 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 742 Number of atoms it contains 3 Atoms: 2252 2253 2254 Generating HDLC for residue 742 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 743 Number of atoms it contains 3 Atoms: 2255 2256 2257 Generating HDLC for residue 743 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 744 Number of atoms it contains 3 Atoms: 2258 2259 2260 Generating HDLC for residue 744 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 745 Number of atoms it contains 3 Atoms: 2261 2262 2263 Generating HDLC for residue 745 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 746 Number of atoms it contains 3 Atoms: 2264 2265 2266 Generating HDLC for residue 746 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 747 Number of atoms it contains 3 Atoms: 2267 2268 2269 Generating HDLC for residue 747 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 748 Number of atoms it contains 3 Atoms: 2270 2271 2272 Generating HDLC for residue 748 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 749 Number of atoms it contains 3 Atoms: 2273 2274 2275 Generating HDLC for residue 749 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 750 Number of atoms it contains 3 Atoms: 2276 2277 2278 Generating HDLC for residue 750 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 751 Number of atoms it contains 3 Atoms: 2279 2280 2281 Generating HDLC for residue 751 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 752 Number of atoms it contains 3 Atoms: 2282 2283 2284 Generating HDLC for residue 752 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 753 Number of atoms it contains 3 Atoms: 2285 2286 2287 Generating HDLC for residue 753 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 754 Number of atoms it contains 3 Atoms: 2288 2289 2290 Generating HDLC for residue 754 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 755 Number of atoms it contains 3 Atoms: 2291 2292 2293 Generating HDLC for residue 755 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 756 Number of atoms it contains 3 Atoms: 2294 2295 2296 Generating HDLC for residue 756 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 757 Number of atoms it contains 3 Atoms: 2297 2298 2299 Generating HDLC for residue 757 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 758 Number of atoms it contains 3 Atoms: 2300 2301 2302 Generating HDLC for residue 758 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 759 Number of atoms it contains 3 Atoms: 2303 2304 2305 Generating HDLC for residue 759 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 760 Number of atoms it contains 3 Atoms: 2306 2307 2308 Generating HDLC for residue 760 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 761 Number of atoms it contains 3 Atoms: 2309 2310 2311 Generating HDLC for residue 761 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 762 Number of atoms it contains 3 Atoms: 2312 2313 2314 Generating HDLC for residue 762 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 763 Number of atoms it contains 3 Atoms: 2315 2316 2317 Generating HDLC for residue 763 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 764 Number of atoms it contains 3 Atoms: 2318 2319 2320 Generating HDLC for residue 764 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 765 Number of atoms it contains 3 Atoms: 2321 2322 2323 Generating HDLC for residue 765 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 766 Number of atoms it contains 3 Atoms: 2324 2325 2326 Generating HDLC for residue 766 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 767 Number of atoms it contains 3 Atoms: 2327 2328 2329 Generating HDLC for residue 767 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 768 Number of atoms it contains 3 Atoms: 2330 2331 2332 Generating HDLC for residue 768 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 769 Number of atoms it contains 3 Atoms: 2333 2334 2335 Generating HDLC for residue 769 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 770 Number of atoms it contains 3 Atoms: 2336 2337 2338 Generating HDLC for residue 770 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 771 Number of atoms it contains 3 Atoms: 2339 2340 2341 Generating HDLC for residue 771 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 772 Number of atoms it contains 3 Atoms: 2342 2343 2344 Generating HDLC for residue 772 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 773 Number of atoms it contains 3 Atoms: 2345 2346 2347 Generating HDLC for residue 773 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 774 Number of atoms it contains 3 Atoms: 2348 2349 2350 Generating HDLC for residue 774 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 775 Number of atoms it contains 3 Atoms: 2351 2352 2353 Generating HDLC for residue 775 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 776 Number of atoms it contains 3 Atoms: 2354 2355 2356 Generating HDLC for residue 776 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 777 Number of atoms it contains 3 Atoms: 2357 2358 2359 Generating HDLC for residue 777 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 778 Number of atoms it contains 3 Atoms: 2360 2361 2362 Generating HDLC for residue 778 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 779 Number of atoms it contains 3 Atoms: 2363 2364 2365 Generating HDLC for residue 779 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 780 Number of atoms it contains 3 Atoms: 2366 2367 2368 Generating HDLC for residue 780 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 781 Number of atoms it contains 3 Atoms: 2369 2370 2371 Generating HDLC for residue 781 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 782 Number of atoms it contains 3 Atoms: 2372 2373 2374 Generating HDLC for residue 782 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 783 Number of atoms it contains 3 Atoms: 2375 2376 2377 Generating HDLC for residue 783 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 784 Number of atoms it contains 3 Atoms: 2378 2379 2380 Generating HDLC for residue 784 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 785 Number of atoms it contains 3 Atoms: 2381 2382 2383 Generating HDLC for residue 785 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 786 Number of atoms it contains 3 Atoms: 2384 2385 2386 Generating HDLC for residue 786 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 787 Number of atoms it contains 3 Atoms: 2387 2388 2389 Generating HDLC for residue 787 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 788 Number of atoms it contains 3 Atoms: 2390 2391 2392 Generating HDLC for residue 788 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 789 Number of atoms it contains 3 Atoms: 2393 2394 2395 Generating HDLC for residue 789 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 790 Number of atoms it contains 3 Atoms: 2396 2397 2398 Generating HDLC for residue 790 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 791 Number of atoms it contains 3 Atoms: 2399 2400 2401 Generating HDLC for residue 791 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 792 Number of atoms it contains 3 Atoms: 2402 2403 2404 Generating HDLC for residue 792 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 793 Number of atoms it contains 3 Atoms: 2405 2406 2407 Generating HDLC for residue 793 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 794 Number of atoms it contains 3 Atoms: 2408 2409 2410 Generating HDLC for residue 794 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 795 Number of atoms it contains 3 Atoms: 2411 2412 2413 Generating HDLC for residue 795 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 796 Number of atoms it contains 3 Atoms: 2414 2415 2416 Generating HDLC for residue 796 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 797 Number of atoms it contains 3 Atoms: 2417 2418 2419 Generating HDLC for residue 797 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 798 Number of atoms it contains 3 Atoms: 2420 2421 2422 Generating HDLC for residue 798 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 799 Number of atoms it contains 3 Atoms: 2423 2424 2425 Generating HDLC for residue 799 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 800 Number of atoms it contains 3 Atoms: 2426 2427 2428 Generating HDLC for residue 800 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 801 Number of atoms it contains 3 Atoms: 2429 2430 2431 Generating HDLC for residue 801 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 802 Number of atoms it contains 3 Atoms: 2432 2433 2434 Generating HDLC for residue 802 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 803 Number of atoms it contains 3 Atoms: 2435 2436 2437 Generating HDLC for residue 803 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 804 Number of atoms it contains 3 Atoms: 2438 2439 2440 Generating HDLC for residue 804 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 805 Number of atoms it contains 3 Atoms: 2441 2442 2443 Generating HDLC for residue 805 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 806 Number of atoms it contains 3 Atoms: 2444 2445 2446 Generating HDLC for residue 806 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 807 Number of atoms it contains 3 Atoms: 2447 2448 2449 Generating HDLC for residue 807 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 808 Number of atoms it contains 3 Atoms: 2450 2451 2452 Generating HDLC for residue 808 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 809 Number of atoms it contains 3 Atoms: 2453 2454 2455 Generating HDLC for residue 809 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 810 Number of atoms it contains 3 Atoms: 2456 2457 2458 Generating HDLC for residue 810 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 811 Number of atoms it contains 3 Atoms: 2459 2460 2461 Generating HDLC for residue 811 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 812 Number of atoms it contains 3 Atoms: 2462 2463 2464 Generating HDLC for residue 812 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 813 Number of atoms it contains 3 Atoms: 2465 2466 2467 Generating HDLC for residue 813 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 814 Number of atoms it contains 3 Atoms: 2468 2469 2470 Generating HDLC for residue 814 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 815 Number of atoms it contains 3 Atoms: 2471 2472 2473 Generating HDLC for residue 815 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 816 Number of atoms it contains 3 Atoms: 2474 2475 2476 Generating HDLC for residue 816 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 817 Number of atoms it contains 3 Atoms: 2477 2478 2479 Generating HDLC for residue 817 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 818 Number of atoms it contains 3 Atoms: 2480 2481 2482 Generating HDLC for residue 818 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 819 Number of atoms it contains 3 Atoms: 2483 2484 2485 Generating HDLC for residue 819 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 820 Number of atoms it contains 3 Atoms: 2486 2487 2488 Generating HDLC for residue 820 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 821 Number of atoms it contains 3 Atoms: 2489 2490 2491 Generating HDLC for residue 821 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 822 Number of atoms it contains 3 Atoms: 2492 2493 2494 Generating HDLC for residue 822 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 823 Number of atoms it contains 3 Atoms: 2495 2496 2497 Generating HDLC for residue 823 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 824 Number of atoms it contains 3 Atoms: 2498 2499 2500 Generating HDLC for residue 824 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 825 Number of atoms it contains 3 Atoms: 2501 2502 2503 Generating HDLC for residue 825 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 826 Number of atoms it contains 3 Atoms: 2504 2505 2506 Generating HDLC for residue 826 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 827 Number of atoms it contains 3 Atoms: 2507 2508 2509 Generating HDLC for residue 827 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 828 Number of atoms it contains 3 Atoms: 2510 2511 2512 Generating HDLC for residue 828 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 829 Number of atoms it contains 3 Atoms: 2513 2514 2515 Generating HDLC for residue 829 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 830 Number of atoms it contains 3 Atoms: 2516 2517 2518 Generating HDLC for residue 830 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 831 Number of atoms it contains 3 Atoms: 2519 2520 2521 Generating HDLC for residue 831 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 832 Number of atoms it contains 3 Atoms: 2522 2523 2524 Generating HDLC for residue 832 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 833 Number of atoms it contains 3 Atoms: 2525 2526 2527 Generating HDLC for residue 833 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 834 Number of atoms it contains 3 Atoms: 2528 2529 2530 Generating HDLC for residue 834 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 835 Number of atoms it contains 3 Atoms: 2531 2532 2533 Generating HDLC for residue 835 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 836 Number of atoms it contains 3 Atoms: 2534 2535 2536 Generating HDLC for residue 836 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 837 Number of atoms it contains 3 Atoms: 2537 2538 2539 Generating HDLC for residue 837 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 838 Number of atoms it contains 3 Atoms: 2540 2541 2542 Generating HDLC for residue 838 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 839 Number of atoms it contains 3 Atoms: 2543 2544 2545 Generating HDLC for residue 839 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 840 Number of atoms it contains 3 Atoms: 2546 2547 2548 Generating HDLC for residue 840 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 841 Number of atoms it contains 3 Atoms: 2549 2550 2551 Generating HDLC for residue 841 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 842 Number of atoms it contains 3 Atoms: 2552 2553 2554 Generating HDLC for residue 842 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 843 Number of atoms it contains 3 Atoms: 2555 2556 2557 Generating HDLC for residue 843 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 844 Number of atoms it contains 3 Atoms: 2558 2559 2560 Generating HDLC for residue 844 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 845 Number of atoms it contains 3 Atoms: 2561 2562 2563 Generating HDLC for residue 845 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 846 Number of atoms it contains 3 Atoms: 2564 2565 2566 Generating HDLC for residue 846 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 847 Number of atoms it contains 3 Atoms: 2567 2568 2569 Generating HDLC for residue 847 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 848 Number of atoms it contains 3 Atoms: 2570 2571 2572 Generating HDLC for residue 848 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 849 Number of atoms it contains 3 Atoms: 2573 2574 2575 Generating HDLC for residue 849 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 850 Number of atoms it contains 3 Atoms: 2576 2577 2578 Generating HDLC for residue 850 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 851 Number of atoms it contains 3 Atoms: 2579 2580 2581 Generating HDLC for residue 851 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 852 Number of atoms it contains 3 Atoms: 2582 2583 2584 Generating HDLC for residue 852 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 853 Number of atoms it contains 3 Atoms: 2585 2586 2587 Generating HDLC for residue 853 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 854 Number of atoms it contains 3 Atoms: 2588 2589 2590 Generating HDLC for residue 854 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 855 Number of atoms it contains 3 Atoms: 2591 2592 2593 Generating HDLC for residue 855 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 856 Number of atoms it contains 3 Atoms: 2594 2595 2596 Generating HDLC for residue 856 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 857 Number of atoms it contains 3 Atoms: 2597 2598 2599 Generating HDLC for residue 857 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 858 Number of atoms it contains 3 Atoms: 2600 2601 2602 Generating HDLC for residue 858 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 859 Number of atoms it contains 3 Atoms: 2603 2604 2605 Generating HDLC for residue 859 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 860 Number of atoms it contains 3 Atoms: 2606 2607 2608 Generating HDLC for residue 860 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 861 Number of atoms it contains 3 Atoms: 2609 2610 2611 Generating HDLC for residue 861 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 862 Number of atoms it contains 3 Atoms: 2612 2613 2614 Generating HDLC for residue 862 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 863 Number of atoms it contains 3 Atoms: 2615 2616 2617 Generating HDLC for residue 863 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 864 Number of atoms it contains 3 Atoms: 2618 2619 2620 Generating HDLC for residue 864 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 865 Number of atoms it contains 3 Atoms: 2621 2622 2623 Generating HDLC for residue 865 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 866 Number of atoms it contains 3 Atoms: 2624 2625 2626 Generating HDLC for residue 866 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 867 Number of atoms it contains 3 Atoms: 2627 2628 2629 Generating HDLC for residue 867 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 868 Number of atoms it contains 3 Atoms: 2630 2631 2632 Generating HDLC for residue 868 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 869 Number of atoms it contains 3 Atoms: 2633 2634 2635 Generating HDLC for residue 869 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 870 Number of atoms it contains 3 Atoms: 2636 2637 2638 Generating HDLC for residue 870 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 871 Number of atoms it contains 3 Atoms: 2639 2640 2641 Generating HDLC for residue 871 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 872 Number of atoms it contains 3 Atoms: 2642 2643 2644 Generating HDLC for residue 872 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 873 Number of atoms it contains 3 Atoms: 2645 2646 2647 Generating HDLC for residue 873 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 874 Number of atoms it contains 3 Atoms: 2648 2649 2650 Generating HDLC for residue 874 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 875 Number of atoms it contains 3 Atoms: 2651 2652 2653 Generating HDLC for residue 875 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 876 Number of atoms it contains 3 Atoms: 2654 2655 2656 Generating HDLC for residue 876 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 877 Number of atoms it contains 3 Atoms: 2657 2658 2659 Generating HDLC for residue 877 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 878 Number of atoms it contains 3 Atoms: 2660 2661 2662 Generating HDLC for residue 878 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 879 Number of atoms it contains 3 Atoms: 2663 2664 2665 Generating HDLC for residue 879 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 880 Number of atoms it contains 3 Atoms: 2666 2667 2668 Generating HDLC for residue 880 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 881 Number of atoms it contains 3 Atoms: 2669 2670 2671 Generating HDLC for residue 881 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 882 Number of atoms it contains 3 Atoms: 2672 2673 2674 Generating HDLC for residue 882 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 883 Number of atoms it contains 3 Atoms: 2675 2676 2677 Generating HDLC for residue 883 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 884 Number of atoms it contains 3 Atoms: 2678 2679 2680 Generating HDLC for residue 884 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 885 Number of atoms it contains 3 Atoms: 2681 2682 2683 Generating HDLC for residue 885 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 886 Number of atoms it contains 3 Atoms: 2684 2685 2686 Generating HDLC for residue 886 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 887 Number of atoms it contains 3 Atoms: 2687 2688 2689 Generating HDLC for residue 887 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 888 Number of atoms it contains 3 Atoms: 2690 2691 2692 Generating HDLC for residue 888 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 889 Number of atoms it contains 3 Atoms: 2693 2694 2695 Generating HDLC for residue 889 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 890 Number of atoms it contains 3 Atoms: 2696 2697 2698 Generating HDLC for residue 890 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 891 Number of atoms it contains 3 Atoms: 2699 2700 2701 Generating HDLC for residue 891 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 892 Number of atoms it contains 3 Atoms: 2702 2703 2704 Generating HDLC for residue 892 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 893 Number of atoms it contains 3 Atoms: 2705 2706 2707 Generating HDLC for residue 893 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 894 Number of atoms it contains 3 Atoms: 2708 2709 2710 Generating HDLC for residue 894 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 895 Number of atoms it contains 3 Atoms: 2711 2712 2713 Generating HDLC for residue 895 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 896 Number of atoms it contains 3 Atoms: 2714 2715 2716 Generating HDLC for residue 896 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 897 Number of atoms it contains 3 Atoms: 2717 2718 2719 Generating HDLC for residue 897 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 898 Number of atoms it contains 3 Atoms: 2720 2721 2722 Generating HDLC for residue 898 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 899 Number of atoms it contains 3 Atoms: 2723 2724 2725 Generating HDLC for residue 899 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 900 Number of atoms it contains 3 Atoms: 2726 2727 2728 Generating HDLC for residue 900 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 901 Number of atoms it contains 3 Atoms: 2729 2730 2731 Generating HDLC for residue 901 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 902 Number of atoms it contains 3 Atoms: 2732 2733 2734 Generating HDLC for residue 902 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 903 Number of atoms it contains 3 Atoms: 2735 2736 2737 Generating HDLC for residue 903 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 904 Number of atoms it contains 3 Atoms: 2738 2739 2740 Generating HDLC for residue 904 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 905 Number of atoms it contains 3 Atoms: 2741 2742 2743 Generating HDLC for residue 905 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 906 Number of atoms it contains 3 Atoms: 2744 2745 2746 Generating HDLC for residue 906 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 907 Number of atoms it contains 3 Atoms: 2747 2748 2749 Generating HDLC for residue 907 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 908 Number of atoms it contains 3 Atoms: 2750 2751 2752 Generating HDLC for residue 908 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 909 Number of atoms it contains 3 Atoms: 2753 2754 2755 Generating HDLC for residue 909 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 910 Number of atoms it contains 3 Atoms: 2756 2757 2758 Generating HDLC for residue 910 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 911 Number of atoms it contains 3 Atoms: 2759 2760 2761 Generating HDLC for residue 911 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 912 Number of atoms it contains 3 Atoms: 2762 2763 2764 Generating HDLC for residue 912 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 913 Number of atoms it contains 3 Atoms: 2765 2766 2767 Generating HDLC for residue 913 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 914 Number of atoms it contains 3 Atoms: 2768 2769 2770 Generating HDLC for residue 914 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 915 Number of atoms it contains 3 Atoms: 2771 2772 2773 Generating HDLC for residue 915 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 916 Number of atoms it contains 3 Atoms: 2774 2775 2776 Generating HDLC for residue 916 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 917 Number of atoms it contains 3 Atoms: 2777 2778 2779 Generating HDLC for residue 917 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 918 Number of atoms it contains 3 Atoms: 2780 2781 2782 Generating HDLC for residue 918 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 919 Number of atoms it contains 3 Atoms: 2783 2784 2785 Generating HDLC for residue 919 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 920 Number of atoms it contains 3 Atoms: 2786 2787 2788 Generating HDLC for residue 920 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 921 Number of atoms it contains 3 Atoms: 2789 2790 2791 Generating HDLC for residue 921 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 922 Number of atoms it contains 3 Atoms: 2792 2793 2794 Generating HDLC for residue 922 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 923 Number of atoms it contains 3 Atoms: 2795 2796 2797 Generating HDLC for residue 923 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 924 Number of atoms it contains 3 Atoms: 2798 2799 2800 Generating HDLC for residue 924 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 925 Number of atoms it contains 3 Atoms: 2801 2802 2803 Generating HDLC for residue 925 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 926 Number of atoms it contains 3 Atoms: 2804 2805 2806 Generating HDLC for residue 926 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 927 Number of atoms it contains 3 Atoms: 2807 2808 2809 Generating HDLC for residue 927 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 928 Number of atoms it contains 3 Atoms: 2810 2811 2812 Generating HDLC for residue 928 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 929 Number of atoms it contains 3 Atoms: 2813 2814 2815 Generating HDLC for residue 929 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 930 Number of atoms it contains 3 Atoms: 2816 2817 2818 Generating HDLC for residue 930 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 931 Number of atoms it contains 3 Atoms: 2819 2820 2821 Generating HDLC for residue 931 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 932 Number of atoms it contains 3 Atoms: 2822 2823 2824 Generating HDLC for residue 932 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 933 Number of atoms it contains 3 Atoms: 2825 2826 2827 Generating HDLC for residue 933 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 934 Number of atoms it contains 3 Atoms: 2828 2829 2830 Generating HDLC for residue 934 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 935 Number of atoms it contains 3 Atoms: 2831 2832 2833 Generating HDLC for residue 935 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 936 Number of atoms it contains 3 Atoms: 2834 2835 2836 Generating HDLC for residue 936 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 937 Number of atoms it contains 3 Atoms: 2837 2838 2839 Generating HDLC for residue 937 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 938 Number of atoms it contains 3 Atoms: 2840 2841 2842 Generating HDLC for residue 938 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 939 Number of atoms it contains 3 Atoms: 2843 2844 2845 Generating HDLC for residue 939 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 940 Number of atoms it contains 3 Atoms: 2849 2850 2851 Generating HDLC for residue 940 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 941 Number of atoms it contains 3 Atoms: 2852 2853 2854 Generating HDLC for residue 941 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 942 Number of atoms it contains 3 Atoms: 2855 2856 2857 Generating HDLC for residue 942 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 943 Number of atoms it contains 3 Atoms: 2858 2859 2860 Generating HDLC for residue 943 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 944 Number of atoms it contains 3 Atoms: 2861 2862 2863 Generating HDLC for residue 944 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 945 Number of atoms it contains 3 Atoms: 2864 2865 2866 Generating HDLC for residue 945 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 946 Number of atoms it contains 3 Atoms: 2867 2868 2869 Generating HDLC for residue 946 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 947 Number of atoms it contains 3 Atoms: 2870 2871 2872 Generating HDLC for residue 947 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 948 Number of atoms it contains 3 Atoms: 2873 2874 2875 Generating HDLC for residue 948 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 949 Number of atoms it contains 3 Atoms: 2879 2880 2881 Generating HDLC for residue 949 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 950 Number of atoms it contains 3 Atoms: 2882 2883 2884 Generating HDLC for residue 950 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 951 Number of atoms it contains 3 Atoms: 2885 2886 2887 Generating HDLC for residue 951 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 952 Number of atoms it contains 3 Atoms: 2888 2889 2890 Generating HDLC for residue 952 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 953 Number of atoms it contains 3 Atoms: 2891 2892 2893 Generating HDLC for residue 953 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 954 Number of atoms it contains 3 Atoms: 2894 2895 2896 Generating HDLC for residue 954 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 955 Number of atoms it contains 3 Atoms: 2897 2898 2899 Generating HDLC for residue 955 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 956 Number of atoms it contains 3 Atoms: 2900 2901 2902 Generating HDLC for residue 956 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 957 Number of atoms it contains 3 Atoms: 2903 2904 2905 Generating HDLC for residue 957 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 958 Number of atoms it contains 3 Atoms: 2906 2907 2908 Generating HDLC for residue 958 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 959 Number of atoms it contains 3 Atoms: 2909 2910 2911 Generating HDLC for residue 959 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 960 Number of atoms it contains 3 Atoms: 2912 2913 2914 Generating HDLC for residue 960 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 961 Number of atoms it contains 3 Atoms: 2915 2916 2917 Generating HDLC for residue 961 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 962 Number of atoms it contains 3 Atoms: 2918 2919 2920 Generating HDLC for residue 962 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 963 Number of atoms it contains 3 Atoms: 2921 2922 2923 Generating HDLC for residue 963 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 964 Number of atoms it contains 3 Atoms: 2924 2925 2926 Generating HDLC for residue 964 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 965 Number of atoms it contains 3 Atoms: 2927 2928 2929 Generating HDLC for residue 965 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 966 Number of atoms it contains 3 Atoms: 2930 2931 2932 Generating HDLC for residue 966 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 967 Number of atoms it contains 3 Atoms: 2933 2934 2935 Generating HDLC for residue 967 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 968 Number of atoms it contains 3 Atoms: 2936 2937 2938 Generating HDLC for residue 968 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 969 Number of atoms it contains 3 Atoms: 2939 2940 2941 Generating HDLC for residue 969 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 970 Number of atoms it contains 3 Atoms: 2942 2943 2944 Generating HDLC for residue 970 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 971 Number of atoms it contains 3 Atoms: 2945 2946 2947 Generating HDLC for residue 971 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 972 Number of atoms it contains 3 Atoms: 2948 2949 2950 Generating HDLC for residue 972 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 973 Number of atoms it contains 3 Atoms: 2951 2952 2953 Generating HDLC for residue 973 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 974 Number of atoms it contains 3 Atoms: 2954 2955 2956 Generating HDLC for residue 974 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 975 Number of atoms it contains 3 Atoms: 2957 2958 2959 Generating HDLC for residue 975 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 976 Number of atoms it contains 3 Atoms: 2960 2961 2962 Generating HDLC for residue 976 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 977 Number of atoms it contains 3 Atoms: 2963 2964 2965 Generating HDLC for residue 977 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 978 Number of atoms it contains 3 Atoms: 2966 2967 2968 Generating HDLC for residue 978 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 979 Number of atoms it contains 3 Atoms: 2969 2970 2971 Generating HDLC for residue 979 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 980 Number of atoms it contains 3 Atoms: 2972 2973 2974 Generating HDLC for residue 980 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 981 Number of atoms it contains 3 Atoms: 2975 2976 2977 Generating HDLC for residue 981 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 982 Number of atoms it contains 3 Atoms: 2978 2979 2980 Generating HDLC for residue 982 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 983 Number of atoms it contains 3 Atoms: 2981 2982 2983 Generating HDLC for residue 983 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 984 Number of atoms it contains 3 Atoms: 2984 2985 2986 Generating HDLC for residue 984 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 985 Number of atoms it contains 3 Atoms: 2987 2988 2989 Generating HDLC for residue 985 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 986 Number of atoms it contains 3 Atoms: 2990 2991 2992 Generating HDLC for residue 986 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 987 Number of atoms it contains 3 Atoms: 2993 2994 2995 Generating HDLC for residue 987 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 988 Number of atoms it contains 3 Atoms: 2996 2997 2998 Generating HDLC for residue 988 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 989 Number of atoms it contains 3 Atoms: 2999 3000 3001 Generating HDLC for residue 989 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 990 Number of atoms it contains 3 Atoms: 3002 3003 3004 Generating HDLC for residue 990 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 991 Number of atoms it contains 3 Atoms: 3005 3006 3007 Generating HDLC for residue 991 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 992 Number of atoms it contains 3 Atoms: 3008 3009 3010 Generating HDLC for residue 992 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 993 Number of atoms it contains 3 Atoms: 3011 3012 3013 Generating HDLC for residue 993 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 994 Number of atoms it contains 3 Atoms: 3014 3015 3016 Generating HDLC for residue 994 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 995 Number of atoms it contains 3 Atoms: 3017 3018 3019 Generating HDLC for residue 995 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 996 Number of atoms it contains 3 Atoms: 3020 3021 3022 Generating HDLC for residue 996 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 997 Number of atoms it contains 3 Atoms: 3023 3024 3025 Generating HDLC for residue 997 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 998 Number of atoms it contains 3 Atoms: 3026 3027 3028 Generating HDLC for residue 998 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 999 Number of atoms it contains 3 Atoms: 3029 3030 3031 Generating HDLC for residue 999 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1000 Number of atoms it contains 3 Atoms: 3032 3033 3034 Generating HDLC for residue 1000 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1001 Number of atoms it contains 3 Atoms: 3035 3036 3037 Generating HDLC for residue 1001 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1002 Number of atoms it contains 3 Atoms: 3038 3039 3040 Generating HDLC for residue 1002 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1003 Number of atoms it contains 3 Atoms: 3041 3042 3043 Generating HDLC for residue 1003 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1004 Number of atoms it contains 3 Atoms: 3044 3045 3046 Generating HDLC for residue 1004 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1005 Number of atoms it contains 3 Atoms: 3047 3048 3049 Generating HDLC for residue 1005 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1006 Number of atoms it contains 3 Atoms: 3050 3051 3052 Generating HDLC for residue 1006 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1007 Number of atoms it contains 3 Atoms: 3053 3054 3055 Generating HDLC for residue 1007 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1008 Number of atoms it contains 3 Atoms: 3056 3057 3058 Generating HDLC for residue 1008 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1009 Number of atoms it contains 3 Atoms: 3059 3060 3061 Generating HDLC for residue 1009 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1010 Number of atoms it contains 3 Atoms: 3062 3063 3064 Generating HDLC for residue 1010 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1011 Number of atoms it contains 3 Atoms: 3065 3066 3067 Generating HDLC for residue 1011 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1012 Number of atoms it contains 3 Atoms: 3068 3069 3070 Generating HDLC for residue 1012 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1013 Number of atoms it contains 3 Atoms: 3071 3072 3073 Generating HDLC for residue 1013 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1014 Number of atoms it contains 3 Atoms: 3074 3075 3076 Generating HDLC for residue 1014 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1015 Number of atoms it contains 3 Atoms: 3077 3078 3079 Generating HDLC for residue 1015 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1016 Number of atoms it contains 3 Atoms: 3080 3081 3082 Generating HDLC for residue 1016 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1017 Number of atoms it contains 3 Atoms: 3083 3084 3085 Generating HDLC for residue 1017 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1018 Number of atoms it contains 3 Atoms: 3086 3087 3088 Generating HDLC for residue 1018 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1019 Number of atoms it contains 3 Atoms: 3089 3090 3091 Generating HDLC for residue 1019 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1020 Number of atoms it contains 3 Atoms: 3092 3093 3094 Generating HDLC for residue 1020 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1021 Number of atoms it contains 3 Atoms: 3095 3096 3097 Generating HDLC for residue 1021 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1022 Number of atoms it contains 3 Atoms: 3098 3099 3100 Generating HDLC for residue 1022 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1023 Number of atoms it contains 3 Atoms: 3101 3102 3103 Generating HDLC for residue 1023 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1024 Number of atoms it contains 3 Atoms: 3104 3105 3106 Generating HDLC for residue 1024 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1025 Number of atoms it contains 3 Atoms: 3107 3108 3109 Generating HDLC for residue 1025 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1026 Number of atoms it contains 3 Atoms: 3110 3111 3112 Generating HDLC for residue 1026 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1027 Number of atoms it contains 3 Atoms: 3113 3114 3115 Generating HDLC for residue 1027 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1028 Number of atoms it contains 3 Atoms: 3116 3117 3118 Generating HDLC for residue 1028 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1029 Number of atoms it contains 3 Atoms: 3119 3120 3121 Generating HDLC for residue 1029 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1030 Number of atoms it contains 3 Atoms: 3122 3123 3124 Generating HDLC for residue 1030 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1031 Number of atoms it contains 3 Atoms: 3125 3126 3127 Generating HDLC for residue 1031 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1032 Number of atoms it contains 3 Atoms: 3128 3129 3130 Generating HDLC for residue 1032 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1033 Number of atoms it contains 3 Atoms: 3131 3132 3133 Generating HDLC for residue 1033 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1034 Number of atoms it contains 3 Atoms: 3134 3135 3136 Generating HDLC for residue 1034 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1035 Number of atoms it contains 3 Atoms: 3137 3138 3139 Generating HDLC for residue 1035 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1036 Number of atoms it contains 3 Atoms: 3140 3141 3142 Generating HDLC for residue 1036 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1037 Number of atoms it contains 3 Atoms: 3143 3144 3145 Generating HDLC for residue 1037 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1038 Number of atoms it contains 3 Atoms: 3146 3147 3148 Generating HDLC for residue 1038 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1039 Number of atoms it contains 3 Atoms: 3149 3150 3151 Generating HDLC for residue 1039 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1040 Number of atoms it contains 3 Atoms: 3152 3153 3154 Generating HDLC for residue 1040 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1041 Number of atoms it contains 3 Atoms: 3155 3156 3157 Generating HDLC for residue 1041 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1042 Number of atoms it contains 3 Atoms: 3158 3159 3160 Generating HDLC for residue 1042 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1043 Number of atoms it contains 3 Atoms: 3161 3162 3163 Generating HDLC for residue 1043 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1044 Number of atoms it contains 3 Atoms: 3164 3165 3166 Generating HDLC for residue 1044 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1045 Number of atoms it contains 3 Atoms: 3167 3168 3169 Generating HDLC for residue 1045 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1046 Number of atoms it contains 3 Atoms: 3170 3171 3172 Generating HDLC for residue 1046 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1047 Number of atoms it contains 3 Atoms: 3173 3174 3175 Generating HDLC for residue 1047 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1048 Number of atoms it contains 3 Atoms: 3176 3177 3178 Generating HDLC for residue 1048 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1049 Number of atoms it contains 3 Atoms: 3179 3180 3181 Generating HDLC for residue 1049 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1050 Number of atoms it contains 3 Atoms: 3182 3183 3184 Generating HDLC for residue 1050 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1051 Number of atoms it contains 3 Atoms: 3185 3186 3187 Generating HDLC for residue 1051 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1052 Number of atoms it contains 3 Atoms: 3188 3189 3190 Generating HDLC for residue 1052 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1053 Number of atoms it contains 3 Atoms: 3191 3192 3193 Generating HDLC for residue 1053 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1054 Number of atoms it contains 3 Atoms: 3194 3195 3196 Generating HDLC for residue 1054 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1055 Number of atoms it contains 3 Atoms: 3197 3198 3199 Generating HDLC for residue 1055 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1056 Number of atoms it contains 3 Atoms: 3200 3201 3202 Generating HDLC for residue 1056 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1057 Number of atoms it contains 3 Atoms: 3203 3204 3205 Generating HDLC for residue 1057 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1058 Number of atoms it contains 3 Atoms: 3206 3207 3208 Generating HDLC for residue 1058 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1059 Number of atoms it contains 3 Atoms: 3209 3210 3211 Generating HDLC for residue 1059 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1060 Number of atoms it contains 3 Atoms: 3212 3213 3214 Generating HDLC for residue 1060 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1061 Number of atoms it contains 3 Atoms: 3215 3216 3217 Generating HDLC for residue 1061 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1062 Number of atoms it contains 3 Atoms: 3218 3219 3220 Generating HDLC for residue 1062 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1063 Number of atoms it contains 3 Atoms: 3221 3222 3223 Generating HDLC for residue 1063 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1064 Number of atoms it contains 3 Atoms: 3224 3225 3226 Generating HDLC for residue 1064 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1065 Number of atoms it contains 3 Atoms: 3227 3228 3229 Generating HDLC for residue 1065 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1066 Number of atoms it contains 3 Atoms: 3230 3231 3232 Generating HDLC for residue 1066 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1067 Number of atoms it contains 3 Atoms: 3233 3234 3235 Generating HDLC for residue 1067 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1068 Number of atoms it contains 3 Atoms: 3236 3237 3238 Generating HDLC for residue 1068 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1069 Number of atoms it contains 3 Atoms: 3239 3240 3241 Generating HDLC for residue 1069 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1070 Number of atoms it contains 3 Atoms: 3242 3243 3244 Generating HDLC for residue 1070 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1071 Number of atoms it contains 3 Atoms: 3245 3246 3247 Generating HDLC for residue 1071 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1072 Number of atoms it contains 3 Atoms: 3248 3249 3250 Generating HDLC for residue 1072 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1073 Number of atoms it contains 3 Atoms: 3251 3252 3253 Generating HDLC for residue 1073 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1074 Number of atoms it contains 3 Atoms: 3254 3255 3256 Generating HDLC for residue 1074 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1075 Number of atoms it contains 3 Atoms: 3257 3258 3259 Generating HDLC for residue 1075 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1076 Number of atoms it contains 3 Atoms: 3260 3261 3262 Generating HDLC for residue 1076 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1077 Number of atoms it contains 3 Atoms: 3263 3264 3265 Generating HDLC for residue 1077 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1078 Number of atoms it contains 3 Atoms: 3266 3267 3268 Generating HDLC for residue 1078 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1079 Number of atoms it contains 3 Atoms: 3269 3270 3271 Generating HDLC for residue 1079 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1080 Number of atoms it contains 3 Atoms: 3272 3273 3274 Generating HDLC for residue 1080 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1081 Number of atoms it contains 3 Atoms: 3275 3276 3277 Generating HDLC for residue 1081 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1082 Number of atoms it contains 3 Atoms: 3278 3279 3280 Generating HDLC for residue 1082 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1083 Number of atoms it contains 3 Atoms: 3281 3282 3283 Generating HDLC for residue 1083 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1084 Number of atoms it contains 3 Atoms: 3284 3285 3286 Generating HDLC for residue 1084 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1085 Number of atoms it contains 3 Atoms: 3287 3288 3289 Generating HDLC for residue 1085 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1086 Number of atoms it contains 3 Atoms: 3290 3291 3292 Generating HDLC for residue 1086 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1087 Number of atoms it contains 3 Atoms: 3293 3294 3295 Generating HDLC for residue 1087 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1088 Number of atoms it contains 3 Atoms: 3296 3297 3298 Generating HDLC for residue 1088 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1089 Number of atoms it contains 3 Atoms: 3299 3300 3301 Generating HDLC for residue 1089 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1090 Number of atoms it contains 3 Atoms: 3302 3303 3304 Generating HDLC for residue 1090 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1091 Number of atoms it contains 3 Atoms: 3305 3306 3307 Generating HDLC for residue 1091 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1092 Number of atoms it contains 3 Atoms: 3308 3309 3310 Generating HDLC for residue 1092 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1093 Number of atoms it contains 3 Atoms: 3311 3312 3313 Generating HDLC for residue 1093 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1094 Number of atoms it contains 3 Atoms: 3314 3315 3316 Generating HDLC for residue 1094 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1095 Number of atoms it contains 3 Atoms: 3317 3318 3319 Generating HDLC for residue 1095 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1096 Number of atoms it contains 3 Atoms: 3320 3321 3322 Generating HDLC for residue 1096 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1097 Number of atoms it contains 3 Atoms: 3323 3324 3325 Generating HDLC for residue 1097 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1098 Number of atoms it contains 3 Atoms: 3326 3327 3328 Generating HDLC for residue 1098 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1099 Number of atoms it contains 3 Atoms: 3329 3330 3331 Generating HDLC for residue 1099 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1100 Number of atoms it contains 3 Atoms: 3332 3333 3334 Generating HDLC for residue 1100 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1101 Number of atoms it contains 3 Atoms: 3335 3336 3337 Generating HDLC for residue 1101 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1102 Number of atoms it contains 3 Atoms: 3338 3339 3340 Generating HDLC for residue 1102 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1103 Number of atoms it contains 3 Atoms: 3341 3342 3343 Generating HDLC for residue 1103 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1104 Number of atoms it contains 3 Atoms: 3344 3345 3346 Generating HDLC for residue 1104 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1105 Number of atoms it contains 3 Atoms: 3347 3348 3349 Generating HDLC for residue 1105 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1106 Number of atoms it contains 3 Atoms: 3350 3351 3352 Generating HDLC for residue 1106 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1107 Number of atoms it contains 3 Atoms: 3353 3354 3355 Generating HDLC for residue 1107 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1108 Number of atoms it contains 3 Atoms: 3356 3357 3358 Generating HDLC for residue 1108 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1109 Number of atoms it contains 3 Atoms: 3359 3360 3361 Generating HDLC for residue 1109 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1110 Number of atoms it contains 3 Atoms: 3362 3363 3364 Generating HDLC for residue 1110 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1111 Number of atoms it contains 3 Atoms: 3365 3366 3367 Generating HDLC for residue 1111 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1112 Number of atoms it contains 3 Atoms: 3368 3369 3370 Generating HDLC for residue 1112 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1113 Number of atoms it contains 3 Atoms: 3371 3372 3373 Generating HDLC for residue 1113 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1114 Number of atoms it contains 3 Atoms: 3374 3375 3376 Generating HDLC for residue 1114 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1115 Number of atoms it contains 3 Atoms: 3377 3378 3379 Generating HDLC for residue 1115 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1116 Number of atoms it contains 3 Atoms: 3380 3381 3382 Generating HDLC for residue 1116 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1117 Number of atoms it contains 3 Atoms: 3383 3384 3385 Generating HDLC for residue 1117 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1118 Number of atoms it contains 3 Atoms: 3386 3387 3388 Generating HDLC for residue 1118 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1119 Number of atoms it contains 3 Atoms: 3389 3390 3391 Generating HDLC for residue 1119 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1120 Number of atoms it contains 3 Atoms: 3392 3393 3394 Generating HDLC for residue 1120 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1121 Number of atoms it contains 3 Atoms: 3395 3396 3397 Generating HDLC for residue 1121 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1122 Number of atoms it contains 3 Atoms: 3398 3399 3400 Generating HDLC for residue 1122 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1123 Number of atoms it contains 3 Atoms: 3401 3402 3403 Generating HDLC for residue 1123 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1124 Number of atoms it contains 3 Atoms: 3404 3405 3406 Generating HDLC for residue 1124 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1125 Number of atoms it contains 3 Atoms: 3407 3408 3409 Generating HDLC for residue 1125 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1126 Number of atoms it contains 3 Atoms: 3410 3411 3412 Generating HDLC for residue 1126 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1127 Number of atoms it contains 3 Atoms: 3413 3414 3415 Generating HDLC for residue 1127 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1128 Number of atoms it contains 3 Atoms: 3416 3417 3418 Generating HDLC for residue 1128 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1129 Number of atoms it contains 3 Atoms: 3419 3420 3421 Generating HDLC for residue 1129 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1130 Number of atoms it contains 3 Atoms: 3422 3423 3424 Generating HDLC for residue 1130 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1131 Number of atoms it contains 3 Atoms: 3425 3426 3427 Generating HDLC for residue 1131 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1132 Number of atoms it contains 3 Atoms: 3428 3429 3430 Generating HDLC for residue 1132 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1133 Number of atoms it contains 3 Atoms: 3431 3432 3433 Generating HDLC for residue 1133 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1134 Number of atoms it contains 3 Atoms: 3434 3435 3436 Generating HDLC for residue 1134 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1135 Number of atoms it contains 3 Atoms: 3437 3438 3439 Generating HDLC for residue 1135 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1136 Number of atoms it contains 3 Atoms: 3440 3441 3442 Generating HDLC for residue 1136 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1137 Number of atoms it contains 3 Atoms: 3443 3444 3445 Generating HDLC for residue 1137 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1138 Number of atoms it contains 3 Atoms: 3446 3447 3448 Generating HDLC for residue 1138 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1139 Number of atoms it contains 3 Atoms: 3449 3450 3451 Generating HDLC for residue 1139 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1140 Number of atoms it contains 3 Atoms: 3452 3453 3454 Generating HDLC for residue 1140 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1141 Number of atoms it contains 3 Atoms: 3455 3456 3457 Generating HDLC for residue 1141 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1142 Number of atoms it contains 3 Atoms: 3458 3459 3460 Generating HDLC for residue 1142 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1143 Number of atoms it contains 3 Atoms: 3461 3462 3463 Generating HDLC for residue 1143 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1144 Number of atoms it contains 3 Atoms: 3464 3465 3466 Generating HDLC for residue 1144 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1145 Number of atoms it contains 3 Atoms: 3467 3468 3469 Generating HDLC for residue 1145 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1146 Number of atoms it contains 3 Atoms: 3470 3471 3472 Generating HDLC for residue 1146 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1147 Number of atoms it contains 3 Atoms: 3473 3474 3475 Generating HDLC for residue 1147 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1148 Number of atoms it contains 3 Atoms: 3476 3477 3478 Generating HDLC for residue 1148 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1149 Number of atoms it contains 3 Atoms: 3479 3480 3481 Generating HDLC for residue 1149 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1150 Number of atoms it contains 3 Atoms: 3482 3483 3484 Generating HDLC for residue 1150 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1151 Number of atoms it contains 3 Atoms: 3485 3486 3487 Generating HDLC for residue 1151 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1152 Number of atoms it contains 3 Atoms: 3488 3489 3490 Generating HDLC for residue 1152 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1153 Number of atoms it contains 3 Atoms: 3491 3492 3493 Generating HDLC for residue 1153 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1154 Number of atoms it contains 3 Atoms: 3494 3495 3496 Generating HDLC for residue 1154 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1155 Number of atoms it contains 3 Atoms: 3497 3498 3499 Generating HDLC for residue 1155 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1156 Number of atoms it contains 3 Atoms: 3500 3501 3502 Generating HDLC for residue 1156 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1157 Number of atoms it contains 3 Atoms: 3503 3504 3505 Generating HDLC for residue 1157 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1158 Number of atoms it contains 3 Atoms: 3506 3507 3508 Generating HDLC for residue 1158 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1159 Number of atoms it contains 3 Atoms: 3509 3510 3511 Generating HDLC for residue 1159 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1160 Number of atoms it contains 3 Atoms: 3512 3513 3514 Generating HDLC for residue 1160 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1161 Number of atoms it contains 3 Atoms: 3515 3516 3517 Generating HDLC for residue 1161 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1162 Number of atoms it contains 3 Atoms: 3518 3519 3520 Generating HDLC for residue 1162 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1163 Number of atoms it contains 3 Atoms: 3521 3522 3523 Generating HDLC for residue 1163 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1164 Number of atoms it contains 3 Atoms: 3524 3525 3526 Generating HDLC for residue 1164 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1165 Number of atoms it contains 3 Atoms: 3527 3528 3529 Generating HDLC for residue 1165 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1166 Number of atoms it contains 3 Atoms: 3530 3531 3532 Generating HDLC for residue 1166 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1167 Number of atoms it contains 3 Atoms: 3533 3534 3535 Generating HDLC for residue 1167 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1168 Number of atoms it contains 3 Atoms: 3536 3537 3538 Generating HDLC for residue 1168 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1169 Number of atoms it contains 3 Atoms: 3539 3540 3541 Generating HDLC for residue 1169 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1170 Number of atoms it contains 3 Atoms: 3542 3543 3544 Generating HDLC for residue 1170 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1171 Number of atoms it contains 3 Atoms: 3545 3546 3547 Generating HDLC for residue 1171 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1172 Number of atoms it contains 3 Atoms: 3548 3549 3550 Generating HDLC for residue 1172 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1173 Number of atoms it contains 3 Atoms: 3551 3552 3553 Generating HDLC for residue 1173 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1174 Number of atoms it contains 3 Atoms: 3554 3555 3556 Generating HDLC for residue 1174 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1175 Number of atoms it contains 3 Atoms: 3557 3558 3559 Generating HDLC for residue 1175 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1176 Number of atoms it contains 3 Atoms: 3560 3561 3562 Generating HDLC for residue 1176 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1177 Number of atoms it contains 3 Atoms: 3563 3564 3565 Generating HDLC for residue 1177 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1178 Number of atoms it contains 3 Atoms: 3566 3567 3568 Generating HDLC for residue 1178 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1179 Number of atoms it contains 3 Atoms: 3569 3570 3571 Generating HDLC for residue 1179 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1180 Number of atoms it contains 3 Atoms: 3572 3573 3574 Generating HDLC for residue 1180 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1181 Number of atoms it contains 3 Atoms: 3575 3576 3577 Generating HDLC for residue 1181 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1182 Number of atoms it contains 3 Atoms: 3578 3579 3580 Generating HDLC for residue 1182 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1183 Number of atoms it contains 3 Atoms: 3581 3582 3583 Generating HDLC for residue 1183 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1184 Number of atoms it contains 3 Atoms: 3584 3585 3586 Generating HDLC for residue 1184 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1185 Number of atoms it contains 3 Atoms: 3587 3588 3589 Generating HDLC for residue 1185 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1186 Number of atoms it contains 3 Atoms: 3590 3591 3592 Generating HDLC for residue 1186 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1187 Number of atoms it contains 3 Atoms: 3593 3594 3595 Generating HDLC for residue 1187 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1188 Number of atoms it contains 3 Atoms: 3596 3597 3598 Generating HDLC for residue 1188 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1189 Number of atoms it contains 3 Atoms: 3599 3600 3601 Generating HDLC for residue 1189 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1190 Number of atoms it contains 3 Atoms: 3602 3603 3604 Generating HDLC for residue 1190 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1191 Number of atoms it contains 3 Atoms: 3605 3606 3607 Generating HDLC for residue 1191 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1192 Number of atoms it contains 3 Atoms: 3608 3609 3610 Generating HDLC for residue 1192 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1193 Number of atoms it contains 3 Atoms: 3611 3612 3613 Generating HDLC for residue 1193 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1194 Number of atoms it contains 3 Atoms: 3614 3615 3616 Generating HDLC for residue 1194 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1195 Number of atoms it contains 3 Atoms: 3617 3618 3619 Generating HDLC for residue 1195 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1196 Number of atoms it contains 3 Atoms: 3620 3621 3622 Generating HDLC for residue 1196 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1197 Number of atoms it contains 3 Atoms: 3623 3624 3625 Generating HDLC for residue 1197 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1198 Number of atoms it contains 3 Atoms: 3626 3627 3628 Generating HDLC for residue 1198 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1199 Number of atoms it contains 3 Atoms: 3629 3630 3631 Generating HDLC for residue 1199 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1200 Number of atoms it contains 3 Atoms: 3632 3633 3634 Generating HDLC for residue 1200 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1201 Number of atoms it contains 3 Atoms: 3635 3636 3637 Generating HDLC for residue 1201 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1202 Number of atoms it contains 3 Atoms: 3638 3639 3640 Generating HDLC for residue 1202 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1203 Number of atoms it contains 3 Atoms: 3641 3642 3643 Generating HDLC for residue 1203 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1204 Number of atoms it contains 3 Atoms: 3644 3645 3646 Generating HDLC for residue 1204 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1205 Number of atoms it contains 3 Atoms: 3647 3648 3649 Generating HDLC for residue 1205 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1206 Number of atoms it contains 3 Atoms: 3650 3651 3652 Generating HDLC for residue 1206 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1207 Number of atoms it contains 3 Atoms: 3653 3654 3655 Generating HDLC for residue 1207 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1208 Number of atoms it contains 3 Atoms: 3656 3657 3658 Generating HDLC for residue 1208 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1209 Number of atoms it contains 3 Atoms: 3659 3660 3661 Generating HDLC for residue 1209 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1210 Number of atoms it contains 3 Atoms: 3662 3663 3664 Generating HDLC for residue 1210 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1211 Number of atoms it contains 3 Atoms: 3665 3666 3667 Generating HDLC for residue 1211 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1212 Number of atoms it contains 3 Atoms: 3668 3669 3670 Generating HDLC for residue 1212 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1213 Number of atoms it contains 3 Atoms: 3671 3672 3673 Generating HDLC for residue 1213 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1214 Number of atoms it contains 3 Atoms: 3674 3675 3676 Generating HDLC for residue 1214 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1215 Number of atoms it contains 3 Atoms: 3677 3678 3679 Generating HDLC for residue 1215 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1216 Number of atoms it contains 3 Atoms: 3680 3681 3682 Generating HDLC for residue 1216 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1217 Number of atoms it contains 3 Atoms: 3683 3684 3685 Generating HDLC for residue 1217 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1218 Number of atoms it contains 3 Atoms: 3686 3687 3688 Generating HDLC for residue 1218 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1219 Number of atoms it contains 3 Atoms: 3689 3690 3691 Generating HDLC for residue 1219 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1220 Number of atoms it contains 3 Atoms: 3692 3693 3694 Generating HDLC for residue 1220 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1221 Number of atoms it contains 3 Atoms: 3695 3696 3697 Generating HDLC for residue 1221 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1222 Number of atoms it contains 3 Atoms: 3698 3699 3700 Generating HDLC for residue 1222 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1223 Number of atoms it contains 3 Atoms: 3701 3702 3703 Generating HDLC for residue 1223 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1224 Number of atoms it contains 3 Atoms: 3704 3705 3706 Generating HDLC for residue 1224 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1225 Number of atoms it contains 3 Atoms: 3707 3708 3709 Generating HDLC for residue 1225 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1226 Number of atoms it contains 3 Atoms: 3710 3711 3712 Generating HDLC for residue 1226 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1227 Number of atoms it contains 3 Atoms: 3713 3714 3715 Generating HDLC for residue 1227 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1228 Number of atoms it contains 3 Atoms: 3716 3717 3718 Generating HDLC for residue 1228 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1229 Number of atoms it contains 3 Atoms: 3719 3720 3721 Generating HDLC for residue 1229 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1230 Number of atoms it contains 3 Atoms: 3722 3723 3724 Generating HDLC for residue 1230 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1231 Number of atoms it contains 3 Atoms: 3725 3726 3727 Generating HDLC for residue 1231 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1232 Number of atoms it contains 3 Atoms: 3728 3729 3730 Generating HDLC for residue 1232 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1233 Number of atoms it contains 3 Atoms: 3731 3732 3733 Generating HDLC for residue 1233 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1234 Number of atoms it contains 3 Atoms: 3734 3735 3736 Generating HDLC for residue 1234 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1235 Number of atoms it contains 3 Atoms: 3737 3738 3739 Generating HDLC for residue 1235 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1236 Number of atoms it contains 3 Atoms: 3740 3741 3742 Generating HDLC for residue 1236 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1237 Number of atoms it contains 3 Atoms: 3743 3744 3745 Generating HDLC for residue 1237 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1238 Number of atoms it contains 3 Atoms: 3746 3747 3748 Generating HDLC for residue 1238 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1239 Number of atoms it contains 3 Atoms: 3749 3750 3751 Generating HDLC for residue 1239 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1240 Number of atoms it contains 3 Atoms: 3752 3753 3754 Generating HDLC for residue 1240 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1241 Number of atoms it contains 3 Atoms: 3755 3756 3757 Generating HDLC for residue 1241 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1242 Number of atoms it contains 3 Atoms: 3758 3759 3760 Generating HDLC for residue 1242 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1243 Number of atoms it contains 3 Atoms: 3761 3762 3763 Generating HDLC for residue 1243 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1244 Number of atoms it contains 3 Atoms: 3764 3765 3766 Generating HDLC for residue 1244 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1245 Number of atoms it contains 3 Atoms: 3767 3768 3769 Generating HDLC for residue 1245 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1246 Number of atoms it contains 3 Atoms: 3770 3771 3772 Generating HDLC for residue 1246 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1247 Number of atoms it contains 3 Atoms: 3773 3774 3775 Generating HDLC for residue 1247 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1248 Number of atoms it contains 3 Atoms: 3776 3777 3778 Generating HDLC for residue 1248 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1249 Number of atoms it contains 3 Atoms: 3779 3780 3781 Generating HDLC for residue 1249 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1250 Number of atoms it contains 3 Atoms: 3782 3783 3784 Generating HDLC for residue 1250 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1251 Number of atoms it contains 3 Atoms: 3785 3786 3787 Generating HDLC for residue 1251 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1252 Number of atoms it contains 3 Atoms: 3788 3789 3790 Generating HDLC for residue 1252 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1253 Number of atoms it contains 3 Atoms: 3791 3792 3793 Generating HDLC for residue 1253 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1254 Number of atoms it contains 3 Atoms: 3794 3795 3796 Generating HDLC for residue 1254 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1255 Number of atoms it contains 3 Atoms: 3797 3798 3799 Generating HDLC for residue 1255 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1256 Number of atoms it contains 3 Atoms: 3800 3801 3802 Generating HDLC for residue 1256 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1257 Number of atoms it contains 3 Atoms: 3803 3804 3805 Generating HDLC for residue 1257 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1258 Number of atoms it contains 3 Atoms: 3806 3807 3808 Generating HDLC for residue 1258 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1259 Number of atoms it contains 3 Atoms: 3809 3810 3811 Generating HDLC for residue 1259 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1260 Number of atoms it contains 3 Atoms: 3812 3813 3814 Generating HDLC for residue 1260 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1261 Number of atoms it contains 3 Atoms: 3815 3816 3817 Generating HDLC for residue 1261 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1262 Number of atoms it contains 3 Atoms: 3818 3819 3820 Generating HDLC for residue 1262 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1263 Number of atoms it contains 3 Atoms: 3821 3822 3823 Generating HDLC for residue 1263 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1264 Number of atoms it contains 3 Atoms: 3824 3825 3826 Generating HDLC for residue 1264 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1265 Number of atoms it contains 3 Atoms: 3827 3828 3829 Generating HDLC for residue 1265 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1266 Number of atoms it contains 3 Atoms: 3830 3831 3832 Generating HDLC for residue 1266 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1267 Number of atoms it contains 3 Atoms: 3833 3834 3835 Generating HDLC for residue 1267 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1268 Number of atoms it contains 3 Atoms: 3836 3837 3838 Generating HDLC for residue 1268 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1269 Number of atoms it contains 3 Atoms: 3839 3840 3841 Generating HDLC for residue 1269 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1270 Number of atoms it contains 3 Atoms: 3842 3843 3844 Generating HDLC for residue 1270 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1271 Number of atoms it contains 3 Atoms: 3845 3846 3847 Generating HDLC for residue 1271 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1272 Number of atoms it contains 3 Atoms: 3848 3849 3850 Generating HDLC for residue 1272 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1273 Number of atoms it contains 3 Atoms: 3851 3852 3853 Generating HDLC for residue 1273 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1274 Number of atoms it contains 3 Atoms: 3854 3855 3856 Generating HDLC for residue 1274 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1275 Number of atoms it contains 3 Atoms: 3857 3858 3859 Generating HDLC for residue 1275 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1276 Number of atoms it contains 3 Atoms: 3860 3861 3862 Generating HDLC for residue 1276 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1277 Number of atoms it contains 3 Atoms: 3863 3864 3865 Generating HDLC for residue 1277 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1278 Number of atoms it contains 3 Atoms: 3866 3867 3868 Generating HDLC for residue 1278 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1279 Number of atoms it contains 3 Atoms: 3869 3870 3871 Generating HDLC for residue 1279 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1280 Number of atoms it contains 3 Atoms: 3872 3873 3874 Generating HDLC for residue 1280 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1281 Number of atoms it contains 3 Atoms: 3875 3876 3877 Generating HDLC for residue 1281 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1282 Number of atoms it contains 3 Atoms: 3878 3879 3880 Generating HDLC for residue 1282 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1283 Number of atoms it contains 3 Atoms: 3881 3882 3883 Generating HDLC for residue 1283 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1284 Number of atoms it contains 3 Atoms: 3884 3885 3886 Generating HDLC for residue 1284 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1285 Number of atoms it contains 3 Atoms: 3887 3888 3889 Generating HDLC for residue 1285 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1286 Number of atoms it contains 3 Atoms: 3890 3891 3892 Generating HDLC for residue 1286 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1287 Number of atoms it contains 3 Atoms: 3893 3894 3895 Generating HDLC for residue 1287 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1288 Number of atoms it contains 3 Atoms: 3896 3897 3898 Generating HDLC for residue 1288 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1289 Number of atoms it contains 3 Atoms: 3899 3900 3901 Generating HDLC for residue 1289 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1290 Number of atoms it contains 3 Atoms: 3902 3903 3904 Generating HDLC for residue 1290 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1291 Number of atoms it contains 3 Atoms: 3905 3906 3907 Generating HDLC for residue 1291 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1292 Number of atoms it contains 3 Atoms: 3908 3909 3910 Generating HDLC for residue 1292 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1293 Number of atoms it contains 3 Atoms: 3911 3912 3913 Generating HDLC for residue 1293 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1294 Number of atoms it contains 3 Atoms: 3914 3915 3916 Generating HDLC for residue 1294 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1295 Number of atoms it contains 3 Atoms: 3917 3918 3919 Generating HDLC for residue 1295 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1296 Number of atoms it contains 3 Atoms: 3920 3921 3922 Generating HDLC for residue 1296 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1297 Number of atoms it contains 3 Atoms: 3923 3924 3925 Generating HDLC for residue 1297 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1298 Number of atoms it contains 3 Atoms: 3926 3927 3928 Generating HDLC for residue 1298 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1299 Number of atoms it contains 3 Atoms: 3929 3930 3931 Generating HDLC for residue 1299 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1300 Number of atoms it contains 3 Atoms: 3932 3933 3934 Generating HDLC for residue 1300 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1301 Number of atoms it contains 3 Atoms: 3935 3936 3937 Generating HDLC for residue 1301 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1302 Number of atoms it contains 3 Atoms: 3938 3939 3940 Generating HDLC for residue 1302 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1303 Number of atoms it contains 3 Atoms: 3941 3942 3943 Generating HDLC for residue 1303 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1304 Number of atoms it contains 3 Atoms: 3944 3945 3946 Generating HDLC for residue 1304 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1305 Number of atoms it contains 3 Atoms: 3947 3948 3949 Generating HDLC for residue 1305 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1306 Number of atoms it contains 3 Atoms: 3950 3951 3952 Generating HDLC for residue 1306 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1307 Number of atoms it contains 3 Atoms: 3953 3954 3955 Generating HDLC for residue 1307 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1308 Number of atoms it contains 3 Atoms: 3956 3957 3958 Generating HDLC for residue 1308 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1309 Number of atoms it contains 3 Atoms: 3959 3960 3961 Generating HDLC for residue 1309 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1310 Number of atoms it contains 3 Atoms: 3962 3963 3964 Generating HDLC for residue 1310 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1311 Number of atoms it contains 3 Atoms: 3965 3966 3967 Generating HDLC for residue 1311 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1312 Number of atoms it contains 3 Atoms: 3968 3969 3970 Generating HDLC for residue 1312 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1313 Number of atoms it contains 3 Atoms: 3971 3972 3973 Generating HDLC for residue 1313 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1314 Number of atoms it contains 3 Atoms: 3974 3975 3976 Generating HDLC for residue 1314 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1315 Number of atoms it contains 3 Atoms: 3977 3978 3979 Generating HDLC for residue 1315 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1316 Number of atoms it contains 3 Atoms: 3980 3981 3982 Generating HDLC for residue 1316 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1317 Number of atoms it contains 3 Atoms: 3983 3984 3985 Generating HDLC for residue 1317 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1318 Number of atoms it contains 3 Atoms: 3986 3987 3988 Generating HDLC for residue 1318 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1319 Number of atoms it contains 3 Atoms: 3989 3990 3991 Generating HDLC for residue 1319 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1320 Number of atoms it contains 3 Atoms: 3992 3993 3994 Generating HDLC for residue 1320 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1321 Number of atoms it contains 3 Atoms: 3995 3996 3997 Generating HDLC for residue 1321 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1322 Number of atoms it contains 3 Atoms: 3998 3999 4000 Generating HDLC for residue 1322 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1323 Number of atoms it contains 3 Atoms: 4001 4002 4003 Generating HDLC for residue 1323 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1324 Number of atoms it contains 3 Atoms: 4004 4005 4006 Generating HDLC for residue 1324 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1325 Number of atoms it contains 3 Atoms: 4007 4008 4009 Generating HDLC for residue 1325 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1326 Number of atoms it contains 3 Atoms: 4010 4011 4012 Generating HDLC for residue 1326 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1327 Number of atoms it contains 3 Atoms: 4013 4014 4015 Generating HDLC for residue 1327 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1328 Number of atoms it contains 3 Atoms: 4016 4017 4018 Generating HDLC for residue 1328 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1329 Number of atoms it contains 3 Atoms: 4019 4020 4021 Generating HDLC for residue 1329 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1330 Number of atoms it contains 3 Atoms: 4022 4023 4024 Generating HDLC for residue 1330 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1331 Number of atoms it contains 3 Atoms: 4025 4026 4027 Generating HDLC for residue 1331 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1332 Number of atoms it contains 3 Atoms: 4028 4029 4030 Generating HDLC for residue 1332 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1333 Number of atoms it contains 3 Atoms: 4031 4032 4033 Generating HDLC for residue 1333 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1334 Number of atoms it contains 3 Atoms: 4034 4035 4036 Generating HDLC for residue 1334 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1335 Number of atoms it contains 3 Atoms: 4037 4038 4039 Generating HDLC for residue 1335 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1336 Number of atoms it contains 3 Atoms: 4040 4041 4042 Generating HDLC for residue 1336 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1337 Number of atoms it contains 3 Atoms: 4043 4044 4045 Generating HDLC for residue 1337 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1338 Number of atoms it contains 3 Atoms: 4046 4047 4048 Generating HDLC for residue 1338 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1339 Number of atoms it contains 3 Atoms: 4049 4050 4051 Generating HDLC for residue 1339 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1340 Number of atoms it contains 3 Atoms: 4052 4053 4054 Generating HDLC for residue 1340 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1341 Number of atoms it contains 3 Atoms: 4055 4056 4057 Generating HDLC for residue 1341 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1342 Number of atoms it contains 3 Atoms: 4058 4059 4060 Generating HDLC for residue 1342 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1343 Number of atoms it contains 3 Atoms: 4061 4062 4063 Generating HDLC for residue 1343 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1344 Number of atoms it contains 3 Atoms: 4064 4065 4066 Generating HDLC for residue 1344 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1345 Number of atoms it contains 3 Atoms: 4067 4068 4069 Generating HDLC for residue 1345 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1346 Number of atoms it contains 3 Atoms: 4070 4071 4072 Generating HDLC for residue 1346 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1347 Number of atoms it contains 3 Atoms: 4073 4074 4075 Generating HDLC for residue 1347 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1348 Number of atoms it contains 3 Atoms: 4076 4077 4078 Generating HDLC for residue 1348 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1349 Number of atoms it contains 3 Atoms: 4079 4080 4081 Generating HDLC for residue 1349 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1350 Number of atoms it contains 3 Atoms: 4082 4083 4084 Generating HDLC for residue 1350 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1351 Number of atoms it contains 3 Atoms: 4085 4086 4087 Generating HDLC for residue 1351 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1352 Number of atoms it contains 3 Atoms: 4088 4089 4090 Generating HDLC for residue 1352 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1353 Number of atoms it contains 3 Atoms: 4091 4092 4093 Generating HDLC for residue 1353 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1354 Number of atoms it contains 3 Atoms: 4094 4095 4096 Generating HDLC for residue 1354 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1355 Number of atoms it contains 3 Atoms: 4097 4098 4099 Generating HDLC for residue 1355 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1356 Number of atoms it contains 3 Atoms: 4100 4101 4102 Generating HDLC for residue 1356 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1357 Number of atoms it contains 3 Atoms: 4103 4104 4105 Generating HDLC for residue 1357 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1358 Number of atoms it contains 3 Atoms: 4106 4107 4108 Generating HDLC for residue 1358 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1359 Number of atoms it contains 3 Atoms: 4109 4110 4111 Generating HDLC for residue 1359 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1360 Number of atoms it contains 3 Atoms: 4112 4113 4114 Generating HDLC for residue 1360 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1361 Number of atoms it contains 3 Atoms: 4115 4116 4117 Generating HDLC for residue 1361 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1362 Number of atoms it contains 3 Atoms: 4118 4119 4120 Generating HDLC for residue 1362 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1363 Number of atoms it contains 3 Atoms: 4121 4122 4123 Generating HDLC for residue 1363 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1364 Number of atoms it contains 3 Atoms: 4124 4125 4126 Generating HDLC for residue 1364 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1365 Number of atoms it contains 3 Atoms: 4127 4128 4129 Generating HDLC for residue 1365 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1366 Number of atoms it contains 3 Atoms: 4130 4131 4132 Generating HDLC for residue 1366 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1367 Number of atoms it contains 3 Atoms: 4133 4134 4135 Generating HDLC for residue 1367 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1368 Number of atoms it contains 3 Atoms: 4136 4137 4138 Generating HDLC for residue 1368 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1369 Number of atoms it contains 3 Atoms: 4139 4140 4141 Generating HDLC for residue 1369 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1370 Number of atoms it contains 3 Atoms: 4142 4143 4144 Generating HDLC for residue 1370 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1371 Number of atoms it contains 3 Atoms: 4145 4146 4147 Generating HDLC for residue 1371 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1372 Number of atoms it contains 3 Atoms: 4148 4149 4150 Generating HDLC for residue 1372 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1373 Number of atoms it contains 3 Atoms: 4151 4152 4153 Generating HDLC for residue 1373 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1374 Number of atoms it contains 3 Atoms: 4154 4155 4156 Generating HDLC for residue 1374 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1375 Number of atoms it contains 3 Atoms: 4157 4158 4159 Generating HDLC for residue 1375 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1376 Number of atoms it contains 3 Atoms: 4160 4161 4162 Generating HDLC for residue 1376 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1377 Number of atoms it contains 3 Atoms: 4163 4164 4165 Generating HDLC for residue 1377 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1378 Number of atoms it contains 3 Atoms: 4166 4167 4168 Generating HDLC for residue 1378 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1379 Number of atoms it contains 3 Atoms: 4169 4170 4171 Generating HDLC for residue 1379 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1380 Number of atoms it contains 3 Atoms: 4172 4173 4174 Generating HDLC for residue 1380 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1381 Number of atoms it contains 3 Atoms: 4175 4176 4177 Generating HDLC for residue 1381 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1382 Number of atoms it contains 3 Atoms: 4178 4179 4180 Generating HDLC for residue 1382 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1383 Number of atoms it contains 3 Atoms: 4181 4182 4183 Generating HDLC for residue 1383 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1384 Number of atoms it contains 3 Atoms: 4184 4185 4186 Generating HDLC for residue 1384 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1385 Number of atoms it contains 3 Atoms: 4187 4188 4189 Generating HDLC for residue 1385 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1386 Number of atoms it contains 3 Atoms: 4190 4191 4192 Generating HDLC for residue 1386 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1387 Number of atoms it contains 3 Atoms: 4193 4194 4195 Generating HDLC for residue 1387 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1388 Number of atoms it contains 3 Atoms: 4196 4197 4198 Generating HDLC for residue 1388 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1389 Number of atoms it contains 3 Atoms: 4199 4200 4201 Generating HDLC for residue 1389 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1390 Number of atoms it contains 3 Atoms: 4202 4203 4204 Generating HDLC for residue 1390 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1391 Number of atoms it contains 3 Atoms: 4205 4206 4207 Generating HDLC for residue 1391 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1392 Number of atoms it contains 3 Atoms: 4208 4209 4210 Generating HDLC for residue 1392 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1393 Number of atoms it contains 3 Atoms: 4211 4212 4213 Generating HDLC for residue 1393 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1394 Number of atoms it contains 3 Atoms: 4214 4215 4216 Generating HDLC for residue 1394 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1395 Number of atoms it contains 3 Atoms: 4217 4218 4219 Generating HDLC for residue 1395 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1396 Number of atoms it contains 3 Atoms: 4220 4221 4222 Generating HDLC for residue 1396 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1397 Number of atoms it contains 3 Atoms: 4223 4224 4225 Generating HDLC for residue 1397 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1398 Number of atoms it contains 3 Atoms: 4226 4227 4228 Generating HDLC for residue 1398 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1399 Number of atoms it contains 3 Atoms: 4229 4230 4231 Generating HDLC for residue 1399 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1400 Number of atoms it contains 3 Atoms: 4232 4233 4234 Generating HDLC for residue 1400 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1401 Number of atoms it contains 3 Atoms: 4235 4236 4237 Generating HDLC for residue 1401 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1402 Number of atoms it contains 3 Atoms: 4238 4239 4240 Generating HDLC for residue 1402 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1403 Number of atoms it contains 3 Atoms: 4241 4242 4243 Generating HDLC for residue 1403 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1404 Number of atoms it contains 3 Atoms: 4244 4245 4246 Generating HDLC for residue 1404 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1405 Number of atoms it contains 3 Atoms: 4247 4248 4249 Generating HDLC for residue 1405 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1406 Number of atoms it contains 3 Atoms: 4250 4251 4252 Generating HDLC for residue 1406 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1407 Number of atoms it contains 3 Atoms: 4253 4254 4255 Generating HDLC for residue 1407 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1408 Number of atoms it contains 3 Atoms: 4256 4257 4258 Generating HDLC for residue 1408 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1409 Number of atoms it contains 3 Atoms: 4259 4260 4261 Generating HDLC for residue 1409 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1410 Number of atoms it contains 3 Atoms: 4262 4263 4264 Generating HDLC for residue 1410 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1411 Number of atoms it contains 3 Atoms: 4265 4266 4267 Generating HDLC for residue 1411 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1412 Number of atoms it contains 3 Atoms: 4268 4269 4270 Generating HDLC for residue 1412 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1413 Number of atoms it contains 3 Atoms: 4271 4272 4273 Generating HDLC for residue 1413 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1414 Number of atoms it contains 3 Atoms: 4274 4275 4276 Generating HDLC for residue 1414 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1415 Number of atoms it contains 3 Atoms: 4277 4278 4279 Generating HDLC for residue 1415 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1416 Number of atoms it contains 3 Atoms: 4280 4281 4282 Generating HDLC for residue 1416 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1417 Number of atoms it contains 3 Atoms: 4283 4284 4285 Generating HDLC for residue 1417 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1418 Number of atoms it contains 3 Atoms: 4286 4287 4288 Generating HDLC for residue 1418 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1419 Number of atoms it contains 3 Atoms: 4289 4290 4291 Generating HDLC for residue 1419 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1420 Number of atoms it contains 3 Atoms: 4292 4293 4294 Generating HDLC for residue 1420 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1421 Number of atoms it contains 3 Atoms: 4295 4296 4297 Generating HDLC for residue 1421 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1422 Number of atoms it contains 3 Atoms: 4298 4299 4300 Generating HDLC for residue 1422 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1423 Number of atoms it contains 3 Atoms: 4301 4302 4303 Generating HDLC for residue 1423 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1424 Number of atoms it contains 3 Atoms: 4304 4305 4306 Generating HDLC for residue 1424 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1425 Number of atoms it contains 3 Atoms: 4307 4308 4309 Generating HDLC for residue 1425 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1426 Number of atoms it contains 3 Atoms: 4310 4311 4312 Generating HDLC for residue 1426 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1427 Number of atoms it contains 3 Atoms: 4313 4314 4315 Generating HDLC for residue 1427 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1428 Number of atoms it contains 3 Atoms: 4316 4317 4318 Generating HDLC for residue 1428 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1429 Number of atoms it contains 3 Atoms: 4319 4320 4321 Generating HDLC for residue 1429 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1430 Number of atoms it contains 3 Atoms: 4322 4323 4324 Generating HDLC for residue 1430 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1431 Number of atoms it contains 3 Atoms: 4325 4326 4327 Generating HDLC for residue 1431 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1432 Number of atoms it contains 3 Atoms: 4328 4329 4330 Generating HDLC for residue 1432 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1433 Number of atoms it contains 3 Atoms: 4331 4332 4333 Generating HDLC for residue 1433 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1434 Number of atoms it contains 3 Atoms: 4334 4335 4336 Generating HDLC for residue 1434 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1435 Number of atoms it contains 3 Atoms: 4337 4338 4339 Generating HDLC for residue 1435 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1436 Number of atoms it contains 3 Atoms: 4340 4341 4342 Generating HDLC for residue 1436 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1437 Number of atoms it contains 3 Atoms: 4343 4344 4345 Generating HDLC for residue 1437 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1438 Number of atoms it contains 3 Atoms: 4346 4347 4348 Generating HDLC for residue 1438 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1439 Number of atoms it contains 3 Atoms: 4349 4350 4351 Generating HDLC for residue 1439 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1440 Number of atoms it contains 3 Atoms: 4352 4353 4354 Generating HDLC for residue 1440 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1441 Number of atoms it contains 3 Atoms: 4355 4356 4357 Generating HDLC for residue 1441 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1442 Number of atoms it contains 3 Atoms: 4358 4359 4360 Generating HDLC for residue 1442 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1443 Number of atoms it contains 3 Atoms: 4361 4362 4363 Generating HDLC for residue 1443 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1444 Number of atoms it contains 3 Atoms: 4364 4365 4366 Generating HDLC for residue 1444 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1445 Number of atoms it contains 3 Atoms: 4367 4368 4369 Generating HDLC for residue 1445 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1446 Number of atoms it contains 3 Atoms: 4370 4371 4372 Generating HDLC for residue 1446 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1447 Number of atoms it contains 3 Atoms: 4373 4374 4375 Generating HDLC for residue 1447 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1448 Number of atoms it contains 3 Atoms: 4376 4377 4378 Generating HDLC for residue 1448 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1449 Number of atoms it contains 3 Atoms: 4379 4380 4381 Generating HDLC for residue 1449 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1450 Number of atoms it contains 3 Atoms: 4382 4383 4384 Generating HDLC for residue 1450 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1451 Number of atoms it contains 3 Atoms: 4385 4386 4387 Generating HDLC for residue 1451 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1452 Number of atoms it contains 3 Atoms: 4388 4389 4390 Generating HDLC for residue 1452 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1453 Number of atoms it contains 3 Atoms: 4391 4392 4393 Generating HDLC for residue 1453 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1454 Number of atoms it contains 3 Atoms: 4394 4395 4396 Generating HDLC for residue 1454 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1455 Number of atoms it contains 3 Atoms: 4397 4398 4399 Generating HDLC for residue 1455 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1456 Number of atoms it contains 3 Atoms: 4400 4401 4402 Generating HDLC for residue 1456 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1457 Number of atoms it contains 3 Atoms: 4403 4404 4405 Generating HDLC for residue 1457 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1458 Number of atoms it contains 3 Atoms: 4406 4407 4408 Generating HDLC for residue 1458 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1459 Number of atoms it contains 3 Atoms: 4409 4410 4411 Generating HDLC for residue 1459 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1460 Number of atoms it contains 3 Atoms: 4412 4413 4414 Generating HDLC for residue 1460 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1461 Number of atoms it contains 3 Atoms: 4415 4416 4417 Generating HDLC for residue 1461 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1462 Number of atoms it contains 3 Atoms: 4418 4419 4420 Generating HDLC for residue 1462 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1463 Number of atoms it contains 3 Atoms: 4421 4422 4423 Generating HDLC for residue 1463 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1464 Number of atoms it contains 3 Atoms: 4424 4425 4426 Generating HDLC for residue 1464 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1465 Number of atoms it contains 3 Atoms: 4427 4428 4429 Generating HDLC for residue 1465 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1466 Number of atoms it contains 3 Atoms: 4430 4431 4432 Generating HDLC for residue 1466 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1467 Number of atoms it contains 3 Atoms: 4433 4434 4435 Generating HDLC for residue 1467 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1468 Number of atoms it contains 3 Atoms: 4436 4437 4438 Generating HDLC for residue 1468 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1469 Number of atoms it contains 3 Atoms: 4439 4440 4441 Generating HDLC for residue 1469 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1470 Number of atoms it contains 3 Atoms: 4442 4443 4444 Generating HDLC for residue 1470 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1471 Number of atoms it contains 3 Atoms: 4445 4446 4447 Generating HDLC for residue 1471 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1472 Number of atoms it contains 3 Atoms: 4448 4449 4450 Generating HDLC for residue 1472 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1473 Number of atoms it contains 3 Atoms: 4451 4452 4453 Generating HDLC for residue 1473 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1474 Number of atoms it contains 3 Atoms: 4454 4455 4456 Generating HDLC for residue 1474 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1475 Number of atoms it contains 3 Atoms: 4457 4458 4459 Generating HDLC for residue 1475 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1476 Number of atoms it contains 3 Atoms: 4460 4461 4462 Generating HDLC for residue 1476 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1477 Number of atoms it contains 3 Atoms: 4463 4464 4465 Generating HDLC for residue 1477 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1478 Number of atoms it contains 3 Atoms: 4466 4467 4468 Generating HDLC for residue 1478 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1479 Number of atoms it contains 3 Atoms: 4469 4470 4471 Generating HDLC for residue 1479 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1480 Number of atoms it contains 3 Atoms: 4472 4473 4474 Generating HDLC for residue 1480 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1481 Number of atoms it contains 3 Atoms: 4475 4476 4477 Generating HDLC for residue 1481 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1482 Number of atoms it contains 3 Atoms: 4478 4479 4480 Generating HDLC for residue 1482 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1483 Number of atoms it contains 3 Atoms: 4481 4482 4483 Generating HDLC for residue 1483 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1484 Number of atoms it contains 3 Atoms: 4484 4485 4486 Generating HDLC for residue 1484 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1485 Number of atoms it contains 3 Atoms: 4487 4488 4489 Generating HDLC for residue 1485 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1486 Number of atoms it contains 3 Atoms: 4490 4491 4492 Generating HDLC for residue 1486 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1487 Number of atoms it contains 3 Atoms: 4493 4494 4495 Generating HDLC for residue 1487 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1488 Number of atoms it contains 3 Atoms: 4496 4497 4498 Generating HDLC for residue 1488 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1489 Number of atoms it contains 3 Atoms: 4499 4500 4501 Generating HDLC for residue 1489 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1490 Number of atoms it contains 3 Atoms: 4502 4503 4504 Generating HDLC for residue 1490 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1491 Number of atoms it contains 3 Atoms: 4505 4506 4507 Generating HDLC for residue 1491 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1492 Number of atoms it contains 3 Atoms: 4508 4509 4510 Generating HDLC for residue 1492 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1493 Number of atoms it contains 3 Atoms: 4511 4512 4513 Generating HDLC for residue 1493 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1494 Number of atoms it contains 3 Atoms: 4514 4515 4516 Generating HDLC for residue 1494 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1495 Number of atoms it contains 3 Atoms: 4517 4518 4519 Generating HDLC for residue 1495 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1496 Number of atoms it contains 3 Atoms: 4520 4521 4522 Generating HDLC for residue 1496 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1497 Number of atoms it contains 3 Atoms: 4523 4524 4525 Generating HDLC for residue 1497 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1498 Number of atoms it contains 3 Atoms: 4526 4527 4528 Generating HDLC for residue 1498 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1499 Number of atoms it contains 3 Atoms: 4529 4530 4531 Generating HDLC for residue 1499 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1500 Number of atoms it contains 3 Atoms: 4532 4533 4534 Generating HDLC for residue 1500 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1501 Number of atoms it contains 3 Atoms: 4535 4536 4537 Generating HDLC for residue 1501 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1502 Number of atoms it contains 3 Atoms: 4538 4539 4540 Generating HDLC for residue 1502 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1503 Number of atoms it contains 3 Atoms: 4541 4542 4543 Generating HDLC for residue 1503 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1504 Number of atoms it contains 3 Atoms: 4544 4545 4546 Generating HDLC for residue 1504 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1505 Number of atoms it contains 3 Atoms: 4547 4548 4549 Generating HDLC for residue 1505 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1506 Number of atoms it contains 3 Atoms: 4550 4551 4552 Generating HDLC for residue 1506 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1507 Number of atoms it contains 3 Atoms: 4553 4554 4555 Generating HDLC for residue 1507 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1508 Number of atoms it contains 3 Atoms: 4556 4557 4558 Generating HDLC for residue 1508 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1509 Number of atoms it contains 3 Atoms: 4559 4560 4561 Generating HDLC for residue 1509 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1510 Number of atoms it contains 3 Atoms: 4562 4563 4564 Generating HDLC for residue 1510 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1511 Number of atoms it contains 3 Atoms: 4565 4566 4567 Generating HDLC for residue 1511 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1512 Number of atoms it contains 3 Atoms: 4568 4569 4570 Generating HDLC for residue 1512 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1513 Number of atoms it contains 3 Atoms: 4571 4572 4573 Generating HDLC for residue 1513 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1514 Number of atoms it contains 3 Atoms: 4574 4575 4576 Generating HDLC for residue 1514 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1515 Number of atoms it contains 3 Atoms: 4577 4578 4579 Generating HDLC for residue 1515 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1516 Number of atoms it contains 3 Atoms: 4580 4581 4582 Generating HDLC for residue 1516 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1517 Number of atoms it contains 3 Atoms: 4583 4584 4585 Generating HDLC for residue 1517 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1518 Number of atoms it contains 3 Atoms: 4586 4587 4588 Generating HDLC for residue 1518 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1519 Number of atoms it contains 3 Atoms: 4589 4590 4591 Generating HDLC for residue 1519 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1520 Number of atoms it contains 3 Atoms: 4592 4593 4594 Generating HDLC for residue 1520 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1521 Number of atoms it contains 3 Atoms: 4595 4596 4597 Generating HDLC for residue 1521 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1522 Number of atoms it contains 3 Atoms: 4598 4599 4600 Generating HDLC for residue 1522 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1523 Number of atoms it contains 3 Atoms: 4601 4602 4603 Generating HDLC for residue 1523 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1524 Number of atoms it contains 3 Atoms: 4604 4605 4606 Generating HDLC for residue 1524 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1525 Number of atoms it contains 3 Atoms: 4607 4608 4609 Generating HDLC for residue 1525 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1526 Number of atoms it contains 3 Atoms: 4610 4611 4612 Generating HDLC for residue 1526 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1527 Number of atoms it contains 3 Atoms: 4613 4614 4615 Generating HDLC for residue 1527 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1528 Number of atoms it contains 3 Atoms: 4616 4617 4618 Generating HDLC for residue 1528 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1529 Number of atoms it contains 3 Atoms: 4619 4620 4621 Generating HDLC for residue 1529 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1530 Number of atoms it contains 3 Atoms: 4622 4623 4624 Generating HDLC for residue 1530 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1531 Number of atoms it contains 3 Atoms: 4625 4626 4627 Generating HDLC for residue 1531 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1532 Number of atoms it contains 3 Atoms: 4628 4629 4630 Generating HDLC for residue 1532 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1533 Number of atoms it contains 3 Atoms: 4631 4632 4633 Generating HDLC for residue 1533 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1534 Number of atoms it contains 3 Atoms: 4634 4635 4636 Generating HDLC for residue 1534 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1535 Number of atoms it contains 3 Atoms: 4637 4638 4639 Generating HDLC for residue 1535 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1536 Number of atoms it contains 3 Atoms: 4640 4641 4642 Generating HDLC for residue 1536 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1537 Number of atoms it contains 3 Atoms: 4643 4644 4645 Generating HDLC for residue 1537 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1538 Number of atoms it contains 3 Atoms: 4646 4647 4648 Generating HDLC for residue 1538 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1539 Number of atoms it contains 3 Atoms: 4649 4650 4651 Generating HDLC for residue 1539 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1540 Number of atoms it contains 3 Atoms: 4652 4653 4654 Generating HDLC for residue 1540 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1541 Number of atoms it contains 3 Atoms: 4655 4656 4657 Generating HDLC for residue 1541 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1542 Number of atoms it contains 3 Atoms: 4658 4659 4660 Generating HDLC for residue 1542 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1543 Number of atoms it contains 3 Atoms: 4661 4662 4663 Generating HDLC for residue 1543 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1544 Number of atoms it contains 3 Atoms: 4667 4668 4669 Generating HDLC for residue 1544 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1545 Number of atoms it contains 3 Atoms: 4670 4671 4672 Generating HDLC for residue 1545 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1546 Number of atoms it contains 3 Atoms: 4673 4674 4675 Generating HDLC for residue 1546 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1547 Number of atoms it contains 3 Atoms: 4676 4677 4678 Generating HDLC for residue 1547 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1548 Number of atoms it contains 3 Atoms: 4679 4680 4681 Generating HDLC for residue 1548 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1549 Number of atoms it contains 3 Atoms: 4682 4683 4684 Generating HDLC for residue 1549 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1550 Number of atoms it contains 3 Atoms: 4685 4686 4687 Generating HDLC for residue 1550 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1551 Number of atoms it contains 3 Atoms: 4688 4689 4690 Generating HDLC for residue 1551 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1552 Number of atoms it contains 3 Atoms: 4691 4692 4693 Generating HDLC for residue 1552 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1553 Number of atoms it contains 3 Atoms: 4694 4695 4696 Generating HDLC for residue 1553 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1554 Number of atoms it contains 3 Atoms: 4697 4698 4699 Generating HDLC for residue 1554 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1555 Number of atoms it contains 3 Atoms: 4700 4701 4702 Generating HDLC for residue 1555 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1556 Number of atoms it contains 3 Atoms: 4703 4704 4705 Generating HDLC for residue 1556 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1557 Number of atoms it contains 3 Atoms: 4706 4707 4708 Generating HDLC for residue 1557 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1558 Number of atoms it contains 3 Atoms: 4709 4710 4711 Generating HDLC for residue 1558 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1559 Number of atoms it contains 3 Atoms: 4712 4713 4714 Generating HDLC for residue 1559 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1560 Number of atoms it contains 3 Atoms: 4715 4716 4717 Generating HDLC for residue 1560 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1561 Number of atoms it contains 3 Atoms: 4718 4719 4720 Generating HDLC for residue 1561 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1562 Number of atoms it contains 3 Atoms: 4721 4722 4723 Generating HDLC for residue 1562 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1563 Number of atoms it contains 3 Atoms: 4724 4725 4726 Generating HDLC for residue 1563 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1564 Number of atoms it contains 3 Atoms: 4727 4728 4729 Generating HDLC for residue 1564 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1565 Number of atoms it contains 3 Atoms: 4730 4731 4732 Generating HDLC for residue 1565 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1566 Number of atoms it contains 3 Atoms: 4733 4734 4735 Generating HDLC for residue 1566 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1567 Number of atoms it contains 3 Atoms: 4736 4737 4738 Generating HDLC for residue 1567 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1568 Number of atoms it contains 3 Atoms: 4739 4740 4741 Generating HDLC for residue 1568 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1569 Number of atoms it contains 3 Atoms: 4742 4743 4744 Generating HDLC for residue 1569 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1570 Number of atoms it contains 3 Atoms: 4745 4746 4747 Generating HDLC for residue 1570 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1571 Number of atoms it contains 3 Atoms: 4748 4749 4750 Generating HDLC for residue 1571 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1572 Number of atoms it contains 3 Atoms: 4751 4752 4753 Generating HDLC for residue 1572 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1573 Number of atoms it contains 3 Atoms: 4754 4755 4756 Generating HDLC for residue 1573 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1574 Number of atoms it contains 3 Atoms: 4757 4758 4759 Generating HDLC for residue 1574 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1575 Number of atoms it contains 3 Atoms: 4760 4761 4762 Generating HDLC for residue 1575 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1576 Number of atoms it contains 3 Atoms: 4763 4764 4765 Generating HDLC for residue 1576 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1577 Number of atoms it contains 3 Atoms: 4766 4767 4768 Generating HDLC for residue 1577 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1578 Number of atoms it contains 3 Atoms: 4769 4770 4771 Generating HDLC for residue 1578 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1579 Number of atoms it contains 3 Atoms: 4772 4773 4774 Generating HDLC for residue 1579 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1580 Number of atoms it contains 3 Atoms: 4775 4776 4777 Generating HDLC for residue 1580 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1581 Number of atoms it contains 3 Atoms: 4778 4779 4780 Generating HDLC for residue 1581 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1582 Number of atoms it contains 3 Atoms: 4781 4782 4783 Generating HDLC for residue 1582 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1583 Number of atoms it contains 3 Atoms: 4784 4785 4786 Generating HDLC for residue 1583 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1584 Number of atoms it contains 3 Atoms: 4787 4788 4789 Generating HDLC for residue 1584 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1585 Number of atoms it contains 3 Atoms: 4790 4791 4792 Generating HDLC for residue 1585 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1586 Number of atoms it contains 3 Atoms: 4793 4794 4795 Generating HDLC for residue 1586 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1587 Number of atoms it contains 3 Atoms: 4796 4797 4798 Generating HDLC for residue 1587 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1588 Number of atoms it contains 3 Atoms: 4799 4800 4801 Generating HDLC for residue 1588 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1589 Number of atoms it contains 3 Atoms: 4802 4803 4804 Generating HDLC for residue 1589 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1590 Number of atoms it contains 3 Atoms: 4805 4806 4807 Generating HDLC for residue 1590 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1591 Number of atoms it contains 3 Atoms: 4808 4809 4810 Generating HDLC for residue 1591 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1592 Number of atoms it contains 3 Atoms: 4811 4812 4813 Generating HDLC for residue 1592 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1593 Number of atoms it contains 3 Atoms: 4814 4815 4816 Generating HDLC for residue 1593 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1594 Number of atoms it contains 3 Atoms: 4817 4818 4819 Generating HDLC for residue 1594 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1595 Number of atoms it contains 3 Atoms: 4820 4821 4822 Generating HDLC for residue 1595 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1596 Number of atoms it contains 3 Atoms: 4823 4824 4825 Generating HDLC for residue 1596 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1597 Number of atoms it contains 3 Atoms: 4826 4827 4828 Generating HDLC for residue 1597 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1598 Number of atoms it contains 3 Atoms: 4829 4830 4831 Generating HDLC for residue 1598 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1599 Number of atoms it contains 3 Atoms: 4832 4833 4834 Generating HDLC for residue 1599 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1600 Number of atoms it contains 3 Atoms: 4835 4836 4837 Generating HDLC for residue 1600 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1601 Number of atoms it contains 3 Atoms: 4838 4839 4840 Generating HDLC for residue 1601 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1602 Number of atoms it contains 3 Atoms: 4841 4842 4843 Generating HDLC for residue 1602 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1603 Number of atoms it contains 3 Atoms: 4844 4845 4846 Generating HDLC for residue 1603 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1604 Number of atoms it contains 3 Atoms: 4847 4848 4849 Generating HDLC for residue 1604 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1605 Number of atoms it contains 3 Atoms: 4850 4851 4852 Generating HDLC for residue 1605 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1606 Number of atoms it contains 3 Atoms: 4853 4854 4855 Generating HDLC for residue 1606 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1607 Number of atoms it contains 3 Atoms: 4856 4857 4858 Generating HDLC for residue 1607 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1608 Number of atoms it contains 3 Atoms: 4859 4860 4861 Generating HDLC for residue 1608 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1609 Number of atoms it contains 3 Atoms: 4862 4863 4864 Generating HDLC for residue 1609 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1610 Number of atoms it contains 3 Atoms: 4865 4866 4867 Generating HDLC for residue 1610 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1611 Number of atoms it contains 3 Atoms: 4868 4869 4870 Generating HDLC for residue 1611 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1612 Number of atoms it contains 3 Atoms: 4871 4872 4873 Generating HDLC for residue 1612 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1613 Number of atoms it contains 3 Atoms: 4874 4875 4876 Generating HDLC for residue 1613 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1614 Number of atoms it contains 3 Atoms: 4877 4878 4879 Generating HDLC for residue 1614 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1615 Number of atoms it contains 3 Atoms: 4880 4881 4882 Generating HDLC for residue 1615 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1616 Number of atoms it contains 3 Atoms: 4883 4884 4885 Generating HDLC for residue 1616 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1617 Number of atoms it contains 3 Atoms: 4886 4887 4888 Generating HDLC for residue 1617 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1618 Number of atoms it contains 3 Atoms: 4889 4890 4891 Generating HDLC for residue 1618 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1619 Number of atoms it contains 3 Atoms: 4892 4893 4894 Generating HDLC for residue 1619 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1620 Number of atoms it contains 3 Atoms: 4895 4896 4897 Generating HDLC for residue 1620 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1621 Number of atoms it contains 3 Atoms: 4898 4899 4900 Generating HDLC for residue 1621 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1622 Number of atoms it contains 3 Atoms: 4901 4902 4903 Generating HDLC for residue 1622 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1623 Number of atoms it contains 3 Atoms: 4904 4905 4906 Generating HDLC for residue 1623 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1624 Number of atoms it contains 3 Atoms: 4907 4908 4909 Generating HDLC for residue 1624 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1625 Number of atoms it contains 3 Atoms: 4910 4911 4912 Generating HDLC for residue 1625 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1626 Number of atoms it contains 3 Atoms: 4913 4914 4915 Generating HDLC for residue 1626 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1627 Number of atoms it contains 3 Atoms: 4916 4917 4918 Generating HDLC for residue 1627 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1628 Number of atoms it contains 3 Atoms: 4919 4920 4921 Generating HDLC for residue 1628 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1629 Number of atoms it contains 3 Atoms: 4922 4923 4924 Generating HDLC for residue 1629 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1630 Number of atoms it contains 3 Atoms: 4925 4926 4927 Generating HDLC for residue 1630 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1631 Number of atoms it contains 3 Atoms: 4928 4929 4930 Generating HDLC for residue 1631 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1632 Number of atoms it contains 3 Atoms: 4931 4932 4933 Generating HDLC for residue 1632 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1633 Number of atoms it contains 3 Atoms: 4934 4935 4936 Generating HDLC for residue 1633 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1634 Number of atoms it contains 3 Atoms: 4937 4938 4939 Generating HDLC for residue 1634 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1635 Number of atoms it contains 3 Atoms: 4940 4941 4942 Generating HDLC for residue 1635 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1636 Number of atoms it contains 3 Atoms: 4943 4944 4945 Generating HDLC for residue 1636 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1637 Number of atoms it contains 3 Atoms: 4946 4947 4948 Generating HDLC for residue 1637 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1638 Number of atoms it contains 3 Atoms: 4949 4950 4951 Generating HDLC for residue 1638 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1639 Number of atoms it contains 3 Atoms: 4952 4953 4954 Generating HDLC for residue 1639 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1640 Number of atoms it contains 3 Atoms: 4955 4956 4957 Generating HDLC for residue 1640 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1641 Number of atoms it contains 3 Atoms: 4958 4959 4960 Generating HDLC for residue 1641 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1642 Number of atoms it contains 3 Atoms: 4961 4962 4963 Generating HDLC for residue 1642 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1643 Number of atoms it contains 3 Atoms: 4964 4965 4966 Generating HDLC for residue 1643 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1644 Number of atoms it contains 3 Atoms: 4967 4968 4969 Generating HDLC for residue 1644 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1645 Number of atoms it contains 3 Atoms: 4970 4971 4972 Generating HDLC for residue 1645 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1646 Number of atoms it contains 3 Atoms: 4973 4974 4975 Generating HDLC for residue 1646 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1647 Number of atoms it contains 3 Atoms: 4976 4977 4978 Generating HDLC for residue 1647 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1648 Number of atoms it contains 3 Atoms: 4979 4980 4981 Generating HDLC for residue 1648 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1649 Number of atoms it contains 3 Atoms: 4982 4983 4984 Generating HDLC for residue 1649 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1650 Number of atoms it contains 3 Atoms: 4985 4986 4987 Generating HDLC for residue 1650 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1651 Number of atoms it contains 3 Atoms: 4988 4989 4990 Generating HDLC for residue 1651 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1652 Number of atoms it contains 3 Atoms: 4991 4992 4993 Generating HDLC for residue 1652 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1653 Number of atoms it contains 3 Atoms: 4994 4995 4996 Generating HDLC for residue 1653 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1654 Number of atoms it contains 3 Atoms: 4997 4998 4999 Generating HDLC for residue 1654 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1655 Number of atoms it contains 3 Atoms: 5000 5001 5002 Generating HDLC for residue 1655 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1656 Number of atoms it contains 3 Atoms: 5003 5004 5005 Generating HDLC for residue 1656 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1657 Number of atoms it contains 3 Atoms: 5006 5007 5008 Generating HDLC for residue 1657 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1658 Number of atoms it contains 3 Atoms: 5009 5010 5011 Generating HDLC for residue 1658 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1659 Number of atoms it contains 3 Atoms: 5012 5013 5014 Generating HDLC for residue 1659 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1660 Number of atoms it contains 3 Atoms: 5015 5016 5017 Generating HDLC for residue 1660 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1661 Number of atoms it contains 3 Atoms: 5018 5019 5020 Generating HDLC for residue 1661 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1662 Number of atoms it contains 3 Atoms: 5021 5022 5023 Generating HDLC for residue 1662 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1663 Number of atoms it contains 3 Atoms: 5024 5025 5026 Generating HDLC for residue 1663 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1664 Number of atoms it contains 3 Atoms: 5027 5028 5029 Generating HDLC for residue 1664 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1665 Number of atoms it contains 3 Atoms: 5030 5031 5032 Generating HDLC for residue 1665 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1666 Number of atoms it contains 3 Atoms: 5033 5034 5035 Generating HDLC for residue 1666 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1667 Number of atoms it contains 3 Atoms: 5036 5037 5038 Generating HDLC for residue 1667 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1668 Number of atoms it contains 3 Atoms: 5039 5040 5041 Generating HDLC for residue 1668 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1669 Number of atoms it contains 3 Atoms: 5042 5043 5044 Generating HDLC for residue 1669 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1670 Number of atoms it contains 3 Atoms: 5045 5046 5047 Generating HDLC for residue 1670 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1671 Number of atoms it contains 3 Atoms: 5048 5049 5050 Generating HDLC for residue 1671 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1672 Number of atoms it contains 3 Atoms: 5051 5052 5053 Generating HDLC for residue 1672 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1673 Number of atoms it contains 3 Atoms: 5054 5055 5056 Generating HDLC for residue 1673 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1674 Number of atoms it contains 3 Atoms: 5057 5058 5059 Generating HDLC for residue 1674 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1675 Number of atoms it contains 3 Atoms: 5060 5061 5062 Generating HDLC for residue 1675 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1676 Number of atoms it contains 3 Atoms: 5063 5064 5065 Generating HDLC for residue 1676 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1677 Number of atoms it contains 3 Atoms: 5066 5067 5068 Generating HDLC for residue 1677 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1678 Number of atoms it contains 3 Atoms: 5069 5070 5071 Generating HDLC for residue 1678 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1679 Number of atoms it contains 3 Atoms: 5072 5073 5074 Generating HDLC for residue 1679 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1680 Number of atoms it contains 3 Atoms: 5075 5076 5077 Generating HDLC for residue 1680 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1681 Number of atoms it contains 3 Atoms: 5078 5079 5080 Generating HDLC for residue 1681 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1682 Number of atoms it contains 3 Atoms: 5081 5082 5083 Generating HDLC for residue 1682 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1683 Number of atoms it contains 3 Atoms: 5084 5085 5086 Generating HDLC for residue 1683 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1684 Number of atoms it contains 3 Atoms: 5087 5088 5089 Generating HDLC for residue 1684 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1685 Number of atoms it contains 3 Atoms: 5090 5091 5092 Generating HDLC for residue 1685 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1686 Number of atoms it contains 3 Atoms: 5093 5094 5095 Generating HDLC for residue 1686 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1687 Number of atoms it contains 3 Atoms: 5096 5097 5098 Generating HDLC for residue 1687 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1688 Number of atoms it contains 3 Atoms: 5099 5100 5101 Generating HDLC for residue 1688 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1689 Number of atoms it contains 3 Atoms: 5102 5103 5104 Generating HDLC for residue 1689 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1690 Number of atoms it contains 3 Atoms: 5105 5106 5107 Generating HDLC for residue 1690 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1691 Number of atoms it contains 3 Atoms: 5108 5109 5110 Generating HDLC for residue 1691 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1692 Number of atoms it contains 3 Atoms: 5111 5112 5113 Generating HDLC for residue 1692 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1693 Number of atoms it contains 3 Atoms: 5114 5115 5116 Generating HDLC for residue 1693 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1694 Number of atoms it contains 3 Atoms: 5117 5118 5119 Generating HDLC for residue 1694 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1695 Number of atoms it contains 3 Atoms: 5120 5121 5122 Generating HDLC for residue 1695 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1696 Number of atoms it contains 3 Atoms: 5123 5124 5125 Generating HDLC for residue 1696 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1697 Number of atoms it contains 3 Atoms: 5126 5127 5128 Generating HDLC for residue 1697 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1698 Number of atoms it contains 3 Atoms: 5129 5130 5131 Generating HDLC for residue 1698 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1699 Number of atoms it contains 3 Atoms: 5132 5133 5134 Generating HDLC for residue 1699 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1700 Number of atoms it contains 3 Atoms: 5135 5136 5137 Generating HDLC for residue 1700 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1701 Number of atoms it contains 3 Atoms: 5138 5139 5140 Generating HDLC for residue 1701 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1702 Number of atoms it contains 3 Atoms: 5141 5142 5143 Generating HDLC for residue 1702 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1703 Number of atoms it contains 3 Atoms: 5144 5145 5146 Generating HDLC for residue 1703 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1704 Number of atoms it contains 3 Atoms: 5147 5148 5149 Generating HDLC for residue 1704 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1705 Number of atoms it contains 3 Atoms: 5150 5151 5152 Generating HDLC for residue 1705 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1706 Number of atoms it contains 3 Atoms: 5153 5154 5155 Generating HDLC for residue 1706 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1707 Number of atoms it contains 3 Atoms: 5156 5157 5158 Generating HDLC for residue 1707 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1708 Number of atoms it contains 3 Atoms: 5159 5160 5161 Generating HDLC for residue 1708 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1709 Number of atoms it contains 3 Atoms: 5162 5163 5164 Generating HDLC for residue 1709 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1710 Number of atoms it contains 3 Atoms: 5165 5166 5167 Generating HDLC for residue 1710 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1711 Number of atoms it contains 3 Atoms: 5168 5169 5170 Generating HDLC for residue 1711 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1712 Number of atoms it contains 3 Atoms: 5171 5172 5173 Generating HDLC for residue 1712 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1713 Number of atoms it contains 3 Atoms: 5174 5175 5176 Generating HDLC for residue 1713 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1714 Number of atoms it contains 3 Atoms: 5177 5178 5179 Generating HDLC for residue 1714 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1715 Number of atoms it contains 3 Atoms: 5180 5181 5182 Generating HDLC for residue 1715 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1716 Number of atoms it contains 3 Atoms: 5183 5184 5185 Generating HDLC for residue 1716 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1717 Number of atoms it contains 3 Atoms: 5186 5187 5188 Generating HDLC for residue 1717 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1718 Number of atoms it contains 3 Atoms: 5189 5190 5191 Generating HDLC for residue 1718 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1719 Number of atoms it contains 3 Atoms: 5192 5193 5194 Generating HDLC for residue 1719 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1720 Number of atoms it contains 3 Atoms: 5195 5196 5197 Generating HDLC for residue 1720 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1721 Number of atoms it contains 3 Atoms: 5198 5199 5200 Generating HDLC for residue 1721 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1722 Number of atoms it contains 3 Atoms: 5201 5202 5203 Generating HDLC for residue 1722 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1723 Number of atoms it contains 3 Atoms: 5204 5205 5206 Generating HDLC for residue 1723 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1724 Number of atoms it contains 3 Atoms: 5207 5208 5209 Generating HDLC for residue 1724 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1725 Number of atoms it contains 3 Atoms: 5210 5211 5212 Generating HDLC for residue 1725 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1726 Number of atoms it contains 3 Atoms: 5213 5214 5215 Generating HDLC for residue 1726 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1727 Number of atoms it contains 3 Atoms: 5216 5217 5218 Generating HDLC for residue 1727 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1728 Number of atoms it contains 3 Atoms: 5219 5220 5221 Generating HDLC for residue 1728 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1729 Number of atoms it contains 3 Atoms: 5222 5223 5224 Generating HDLC for residue 1729 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1730 Number of atoms it contains 3 Atoms: 5225 5226 5227 Generating HDLC for residue 1730 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1731 Number of atoms it contains 3 Atoms: 5228 5229 5230 Generating HDLC for residue 1731 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1732 Number of atoms it contains 3 Atoms: 5231 5232 5233 Generating HDLC for residue 1732 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1733 Number of atoms it contains 3 Atoms: 5234 5235 5236 Generating HDLC for residue 1733 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1734 Number of atoms it contains 3 Atoms: 5237 5238 5239 Generating HDLC for residue 1734 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1735 Number of atoms it contains 3 Atoms: 5240 5241 5242 Generating HDLC for residue 1735 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1736 Number of atoms it contains 3 Atoms: 5243 5244 5245 Generating HDLC for residue 1736 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1737 Number of atoms it contains 3 Atoms: 5246 5247 5248 Generating HDLC for residue 1737 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1738 Number of atoms it contains 3 Atoms: 5249 5250 5251 Generating HDLC for residue 1738 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1739 Number of atoms it contains 3 Atoms: 5252 5253 5254 Generating HDLC for residue 1739 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1740 Number of atoms it contains 3 Atoms: 5255 5256 5257 Generating HDLC for residue 1740 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1741 Number of atoms it contains 3 Atoms: 5258 5259 5260 Generating HDLC for residue 1741 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1742 Number of atoms it contains 3 Atoms: 5261 5262 5263 Generating HDLC for residue 1742 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1743 Number of atoms it contains 3 Atoms: 5264 5265 5266 Generating HDLC for residue 1743 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1744 Number of atoms it contains 3 Atoms: 5267 5268 5269 Generating HDLC for residue 1744 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1745 Number of atoms it contains 3 Atoms: 5270 5271 5272 Generating HDLC for residue 1745 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1746 Number of atoms it contains 3 Atoms: 5273 5274 5275 Generating HDLC for residue 1746 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1747 Number of atoms it contains 3 Atoms: 5276 5277 5278 Generating HDLC for residue 1747 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1748 Number of atoms it contains 3 Atoms: 5279 5280 5281 Generating HDLC for residue 1748 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1749 Number of atoms it contains 3 Atoms: 5282 5283 5284 Generating HDLC for residue 1749 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1750 Number of atoms it contains 3 Atoms: 5285 5286 5287 Generating HDLC for residue 1750 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1751 Number of atoms it contains 3 Atoms: 5288 5289 5290 Generating HDLC for residue 1751 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1752 Number of atoms it contains 3 Atoms: 5291 5292 5293 Generating HDLC for residue 1752 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1753 Number of atoms it contains 3 Atoms: 5294 5295 5296 Generating HDLC for residue 1753 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1754 Number of atoms it contains 3 Atoms: 5297 5298 5299 Generating HDLC for residue 1754 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1755 Number of atoms it contains 3 Atoms: 5300 5301 5302 Generating HDLC for residue 1755 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1756 Number of atoms it contains 3 Atoms: 5303 5304 5305 Generating HDLC for residue 1756 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1757 Number of atoms it contains 3 Atoms: 5306 5307 5308 Generating HDLC for residue 1757 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1758 Number of atoms it contains 3 Atoms: 5309 5310 5311 Generating HDLC for residue 1758 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1759 Number of atoms it contains 3 Atoms: 5312 5313 5314 Generating HDLC for residue 1759 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1760 Number of atoms it contains 3 Atoms: 5315 5316 5317 Generating HDLC for residue 1760 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1761 Number of atoms it contains 3 Atoms: 5318 5319 5320 Generating HDLC for residue 1761 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1762 Number of atoms it contains 3 Atoms: 5321 5322 5323 Generating HDLC for residue 1762 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1763 Number of atoms it contains 3 Atoms: 5324 5325 5326 Generating HDLC for residue 1763 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1764 Number of atoms it contains 3 Atoms: 5327 5328 5329 Generating HDLC for residue 1764 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1765 Number of atoms it contains 3 Atoms: 5330 5331 5332 Generating HDLC for residue 1765 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1766 Number of atoms it contains 3 Atoms: 5333 5334 5335 Generating HDLC for residue 1766 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1767 Number of atoms it contains 3 Atoms: 5336 5337 5338 Generating HDLC for residue 1767 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1768 Number of atoms it contains 3 Atoms: 5339 5340 5341 Generating HDLC for residue 1768 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1769 Number of atoms it contains 3 Atoms: 5342 5343 5344 Generating HDLC for residue 1769 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1770 Number of atoms it contains 3 Atoms: 5345 5346 5347 Generating HDLC for residue 1770 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1771 Number of atoms it contains 3 Atoms: 5348 5349 5350 Generating HDLC for residue 1771 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1772 Number of atoms it contains 3 Atoms: 5351 5352 5353 Generating HDLC for residue 1772 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1773 Number of atoms it contains 3 Atoms: 5354 5355 5356 Generating HDLC for residue 1773 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1774 Number of atoms it contains 3 Atoms: 5357 5358 5359 Generating HDLC for residue 1774 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1775 Number of atoms it contains 3 Atoms: 5360 5361 5362 Generating HDLC for residue 1775 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1776 Number of atoms it contains 3 Atoms: 5363 5364 5365 Generating HDLC for residue 1776 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1777 Number of atoms it contains 3 Atoms: 5366 5367 5368 Generating HDLC for residue 1777 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1778 Number of atoms it contains 3 Atoms: 5369 5370 5371 Generating HDLC for residue 1778 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1779 Number of atoms it contains 3 Atoms: 5372 5373 5374 Generating HDLC for residue 1779 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1780 Number of atoms it contains 3 Atoms: 5375 5376 5377 Generating HDLC for residue 1780 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1781 Number of atoms it contains 3 Atoms: 5378 5379 5380 Generating HDLC for residue 1781 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1782 Number of atoms it contains 3 Atoms: 5381 5382 5383 Generating HDLC for residue 1782 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1783 Number of atoms it contains 3 Atoms: 5384 5385 5386 Generating HDLC for residue 1783 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1784 Number of atoms it contains 3 Atoms: 5387 5388 5389 Generating HDLC for residue 1784 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1785 Number of atoms it contains 3 Atoms: 5390 5391 5392 Generating HDLC for residue 1785 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1786 Number of atoms it contains 3 Atoms: 5393 5394 5395 Generating HDLC for residue 1786 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1787 Number of atoms it contains 3 Atoms: 5396 5397 5398 Generating HDLC for residue 1787 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1788 Number of atoms it contains 3 Atoms: 5399 5400 5401 Generating HDLC for residue 1788 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1789 Number of atoms it contains 3 Atoms: 5402 5403 5404 Generating HDLC for residue 1789 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1790 Number of atoms it contains 3 Atoms: 5405 5406 5407 Generating HDLC for residue 1790 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1791 Number of atoms it contains 3 Atoms: 5408 5409 5410 Generating HDLC for residue 1791 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1792 Number of atoms it contains 3 Atoms: 5411 5412 5413 Generating HDLC for residue 1792 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1793 Number of atoms it contains 3 Atoms: 5414 5415 5416 Generating HDLC for residue 1793 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1794 Number of atoms it contains 3 Atoms: 5417 5418 5419 Generating HDLC for residue 1794 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1795 Number of atoms it contains 3 Atoms: 5420 5421 5422 Generating HDLC for residue 1795 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1796 Number of atoms it contains 3 Atoms: 5423 5424 5425 Generating HDLC for residue 1796 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1797 Number of atoms it contains 3 Atoms: 5426 5427 5428 Generating HDLC for residue 1797 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1798 Number of atoms it contains 3 Atoms: 5429 5430 5431 Generating HDLC for residue 1798 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1799 Number of atoms it contains 3 Atoms: 5432 5433 5434 Generating HDLC for residue 1799 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1800 Number of atoms it contains 3 Atoms: 5435 5436 5437 Generating HDLC for residue 1800 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1801 Number of atoms it contains 3 Atoms: 5438 5439 5440 Generating HDLC for residue 1801 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1802 Number of atoms it contains 3 Atoms: 5441 5442 5443 Generating HDLC for residue 1802 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1803 Number of atoms it contains 3 Atoms: 5444 5445 5446 Generating HDLC for residue 1803 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1804 Number of atoms it contains 3 Atoms: 5447 5448 5449 Generating HDLC for residue 1804 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1805 Number of atoms it contains 3 Atoms: 5450 5451 5452 Generating HDLC for residue 1805 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1806 Number of atoms it contains 3 Atoms: 5453 5454 5455 Generating HDLC for residue 1806 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1807 Number of atoms it contains 3 Atoms: 5456 5457 5458 Generating HDLC for residue 1807 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1808 Number of atoms it contains 3 Atoms: 5459 5460 5461 Generating HDLC for residue 1808 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1809 Number of atoms it contains 3 Atoms: 5462 5463 5464 Generating HDLC for residue 1809 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1810 Number of atoms it contains 3 Atoms: 5465 5466 5467 Generating HDLC for residue 1810 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1811 Number of atoms it contains 3 Atoms: 5468 5469 5470 Generating HDLC for residue 1811 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1812 Number of atoms it contains 3 Atoms: 5471 5472 5473 Generating HDLC for residue 1812 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1813 Number of atoms it contains 3 Atoms: 5474 5475 5476 Generating HDLC for residue 1813 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1814 Number of atoms it contains 3 Atoms: 5477 5478 5479 Generating HDLC for residue 1814 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1815 Number of atoms it contains 3 Atoms: 5480 5481 5482 Generating HDLC for residue 1815 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1816 Number of atoms it contains 3 Atoms: 5483 5484 5485 Generating HDLC for residue 1816 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1817 Number of atoms it contains 3 Atoms: 5486 5487 5488 Generating HDLC for residue 1817 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1818 Number of atoms it contains 3 Atoms: 5489 5490 5491 Generating HDLC for residue 1818 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1819 Number of atoms it contains 3 Atoms: 5492 5493 5494 Generating HDLC for residue 1819 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1820 Number of atoms it contains 3 Atoms: 5495 5496 5497 Generating HDLC for residue 1820 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1821 Number of atoms it contains 3 Atoms: 5498 5499 5500 Generating HDLC for residue 1821 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1822 Number of atoms it contains 3 Atoms: 5501 5502 5503 Generating HDLC for residue 1822 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1823 Number of atoms it contains 3 Atoms: 5504 5505 5506 Generating HDLC for residue 1823 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1824 Number of atoms it contains 3 Atoms: 5507 5508 5509 Generating HDLC for residue 1824 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1825 Number of atoms it contains 3 Atoms: 5510 5511 5512 Generating HDLC for residue 1825 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1826 Number of atoms it contains 3 Atoms: 5513 5514 5515 Generating HDLC for residue 1826 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1827 Number of atoms it contains 3 Atoms: 5516 5517 5518 Generating HDLC for residue 1827 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1828 Number of atoms it contains 3 Atoms: 5519 5520 5521 Generating HDLC for residue 1828 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1829 Number of atoms it contains 3 Atoms: 5522 5523 5524 Generating HDLC for residue 1829 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1830 Number of atoms it contains 3 Atoms: 5525 5526 5527 Generating HDLC for residue 1830 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1831 Number of atoms it contains 3 Atoms: 5528 5529 5530 Generating HDLC for residue 1831 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1832 Number of atoms it contains 3 Atoms: 5531 5532 5533 Generating HDLC for residue 1832 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1833 Number of atoms it contains 3 Atoms: 5534 5535 5536 Generating HDLC for residue 1833 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1834 Number of atoms it contains 3 Atoms: 5537 5538 5539 Generating HDLC for residue 1834 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1835 Number of atoms it contains 3 Atoms: 5540 5541 5542 Generating HDLC for residue 1835 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1836 Number of atoms it contains 3 Atoms: 5543 5544 5545 Generating HDLC for residue 1836 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1837 Number of atoms it contains 3 Atoms: 5546 5547 5548 Generating HDLC for residue 1837 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1838 Number of atoms it contains 3 Atoms: 5549 5550 5551 Generating HDLC for residue 1838 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1839 Number of atoms it contains 3 Atoms: 5552 5553 5554 Generating HDLC for residue 1839 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1840 Number of atoms it contains 3 Atoms: 5555 5556 5557 Generating HDLC for residue 1840 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1841 Number of atoms it contains 3 Atoms: 5558 5559 5560 Generating HDLC for residue 1841 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1842 Number of atoms it contains 3 Atoms: 5561 5562 5563 Generating HDLC for residue 1842 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1843 Number of atoms it contains 3 Atoms: 5564 5565 5566 Generating HDLC for residue 1843 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1844 Number of atoms it contains 3 Atoms: 5567 5568 5569 Generating HDLC for residue 1844 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1845 Number of atoms it contains 3 Atoms: 5570 5571 5572 Generating HDLC for residue 1845 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1846 Number of atoms it contains 3 Atoms: 5573 5574 5575 Generating HDLC for residue 1846 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1847 Number of atoms it contains 3 Atoms: 5576 5577 5578 Generating HDLC for residue 1847 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1848 Number of atoms it contains 3 Atoms: 5579 5580 5581 Generating HDLC for residue 1848 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1849 Number of atoms it contains 3 Atoms: 5582 5583 5584 Generating HDLC for residue 1849 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1850 Number of atoms it contains 3 Atoms: 5585 5586 5587 Generating HDLC for residue 1850 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1851 Number of atoms it contains 3 Atoms: 5588 5589 5590 Generating HDLC for residue 1851 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1852 Number of atoms it contains 3 Atoms: 5591 5592 5593 Generating HDLC for residue 1852 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1853 Number of atoms it contains 3 Atoms: 5594 5595 5596 Generating HDLC for residue 1853 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1854 Number of atoms it contains 3 Atoms: 5597 5598 5599 Generating HDLC for residue 1854 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1855 Number of atoms it contains 3 Atoms: 5600 5601 5602 Generating HDLC for residue 1855 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1856 Number of atoms it contains 3 Atoms: 5603 5604 5605 Generating HDLC for residue 1856 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1857 Number of atoms it contains 3 Atoms: 5606 5607 5608 Generating HDLC for residue 1857 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1858 Number of atoms it contains 3 Atoms: 5609 5610 5611 Generating HDLC for residue 1858 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1859 Number of atoms it contains 3 Atoms: 5612 5613 5614 Generating HDLC for residue 1859 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1860 Number of atoms it contains 3 Atoms: 5615 5616 5617 Generating HDLC for residue 1860 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1861 Number of atoms it contains 3 Atoms: 5618 5619 5620 Generating HDLC for residue 1861 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1862 Number of atoms it contains 3 Atoms: 5621 5622 5623 Generating HDLC for residue 1862 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1863 Number of atoms it contains 3 Atoms: 5624 5625 5626 Generating HDLC for residue 1863 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1864 Number of atoms it contains 3 Atoms: 5627 5628 5629 Generating HDLC for residue 1864 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1865 Number of atoms it contains 3 Atoms: 5630 5631 5632 Generating HDLC for residue 1865 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1866 Number of atoms it contains 3 Atoms: 5633 5634 5635 Generating HDLC for residue 1866 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1867 Number of atoms it contains 3 Atoms: 5636 5637 5638 Generating HDLC for residue 1867 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1868 Number of atoms it contains 3 Atoms: 5639 5640 5641 Generating HDLC for residue 1868 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1869 Number of atoms it contains 3 Atoms: 5642 5643 5644 Generating HDLC for residue 1869 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1870 Number of atoms it contains 3 Atoms: 5645 5646 5647 Generating HDLC for residue 1870 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1871 Number of atoms it contains 3 Atoms: 5648 5649 5650 Generating HDLC for residue 1871 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1872 Number of atoms it contains 3 Atoms: 5651 5652 5653 Generating HDLC for residue 1872 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1873 Number of atoms it contains 3 Atoms: 5654 5655 5656 Generating HDLC for residue 1873 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1874 Number of atoms it contains 3 Atoms: 5657 5658 5659 Generating HDLC for residue 1874 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1875 Number of atoms it contains 3 Atoms: 5660 5661 5662 Generating HDLC for residue 1875 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1876 Number of atoms it contains 3 Atoms: 5663 5664 5665 Generating HDLC for residue 1876 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1877 Number of atoms it contains 3 Atoms: 5666 5667 5668 Generating HDLC for residue 1877 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1878 Number of atoms it contains 3 Atoms: 5669 5670 5671 Generating HDLC for residue 1878 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1879 Number of atoms it contains 3 Atoms: 5672 5673 5674 Generating HDLC for residue 1879 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1880 Number of atoms it contains 3 Atoms: 5675 5676 5677 Generating HDLC for residue 1880 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1881 Number of atoms it contains 3 Atoms: 5678 5679 5680 Generating HDLC for residue 1881 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1882 Number of atoms it contains 3 Atoms: 5681 5682 5683 Generating HDLC for residue 1882 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1883 Number of atoms it contains 3 Atoms: 5684 5685 5686 Generating HDLC for residue 1883 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1884 Number of atoms it contains 3 Atoms: 5687 5688 5689 Generating HDLC for residue 1884 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1885 Number of atoms it contains 3 Atoms: 5690 5691 5692 Generating HDLC for residue 1885 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1886 Number of atoms it contains 3 Atoms: 5693 5694 5695 Generating HDLC for residue 1886 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1887 Number of atoms it contains 3 Atoms: 5696 5697 5698 Generating HDLC for residue 1887 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1888 Number of atoms it contains 3 Atoms: 5699 5700 5701 Generating HDLC for residue 1888 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1889 Number of atoms it contains 3 Atoms: 5702 5703 5704 Generating HDLC for residue 1889 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1890 Number of atoms it contains 3 Atoms: 5705 5706 5707 Generating HDLC for residue 1890 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1891 Number of atoms it contains 3 Atoms: 5708 5709 5710 Generating HDLC for residue 1891 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1892 Number of atoms it contains 3 Atoms: 5711 5712 5713 Generating HDLC for residue 1892 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1893 Number of atoms it contains 3 Atoms: 5714 5715 5716 Generating HDLC for residue 1893 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1894 Number of atoms it contains 3 Atoms: 5717 5718 5719 Generating HDLC for residue 1894 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1895 Number of atoms it contains 3 Atoms: 5720 5721 5722 Generating HDLC for residue 1895 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1896 Number of atoms it contains 3 Atoms: 5723 5724 5725 Generating HDLC for residue 1896 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1897 Number of atoms it contains 3 Atoms: 5726 5727 5728 Generating HDLC for residue 1897 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1898 Number of atoms it contains 3 Atoms: 5729 5730 5731 Generating HDLC for residue 1898 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1899 Number of atoms it contains 3 Atoms: 5732 5733 5734 Generating HDLC for residue 1899 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1900 Number of atoms it contains 3 Atoms: 5735 5736 5737 Generating HDLC for residue 1900 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1901 Number of atoms it contains 3 Atoms: 5738 5739 5740 Generating HDLC for residue 1901 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1902 Number of atoms it contains 3 Atoms: 5741 5742 5743 Generating HDLC for residue 1902 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1903 Number of atoms it contains 3 Atoms: 5744 5745 5746 Generating HDLC for residue 1903 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1904 Number of atoms it contains 3 Atoms: 5747 5748 5749 Generating HDLC for residue 1904 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1905 Number of atoms it contains 3 Atoms: 5750 5751 5752 Generating HDLC for residue 1905 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1906 Number of atoms it contains 3 Atoms: 5753 5754 5755 Generating HDLC for residue 1906 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1907 Number of atoms it contains 3 Atoms: 5756 5757 5758 Generating HDLC for residue 1907 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1908 Number of atoms it contains 3 Atoms: 5759 5760 5761 Generating HDLC for residue 1908 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1909 Number of atoms it contains 3 Atoms: 5762 5763 5764 Generating HDLC for residue 1909 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1910 Number of atoms it contains 3 Atoms: 5765 5766 5767 Generating HDLC for residue 1910 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1911 Number of atoms it contains 3 Atoms: 5768 5769 5770 Generating HDLC for residue 1911 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1912 Number of atoms it contains 3 Atoms: 5771 5772 5773 Generating HDLC for residue 1912 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1913 Number of atoms it contains 3 Atoms: 5774 5775 5776 Generating HDLC for residue 1913 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1914 Number of atoms it contains 3 Atoms: 5777 5778 5779 Generating HDLC for residue 1914 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1915 Number of atoms it contains 3 Atoms: 5780 5781 5782 Generating HDLC for residue 1915 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1916 Number of atoms it contains 3 Atoms: 5783 5784 5785 Generating HDLC for residue 1916 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1917 Number of atoms it contains 3 Atoms: 5786 5787 5788 Generating HDLC for residue 1917 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1918 Number of atoms it contains 3 Atoms: 5789 5790 5791 Generating HDLC for residue 1918 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1919 Number of atoms it contains 3 Atoms: 5792 5793 5794 Generating HDLC for residue 1919 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1920 Number of atoms it contains 3 Atoms: 5795 5796 5797 Generating HDLC for residue 1920 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1921 Number of atoms it contains 3 Atoms: 5798 5799 5800 Generating HDLC for residue 1921 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1922 Number of atoms it contains 3 Atoms: 5801 5802 5803 Generating HDLC for residue 1922 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1923 Number of atoms it contains 3 Atoms: 5804 5805 5806 Generating HDLC for residue 1923 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1924 Number of atoms it contains 3 Atoms: 5807 5808 5809 Generating HDLC for residue 1924 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1925 Number of atoms it contains 3 Atoms: 5810 5811 5812 Generating HDLC for residue 1925 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1926 Number of atoms it contains 3 Atoms: 5813 5814 5815 Generating HDLC for residue 1926 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1927 Number of atoms it contains 3 Atoms: 5816 5817 5818 Generating HDLC for residue 1927 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1928 Number of atoms it contains 3 Atoms: 5819 5820 5821 Generating HDLC for residue 1928 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1929 Number of atoms it contains 3 Atoms: 5822 5823 5824 Generating HDLC for residue 1929 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1930 Number of atoms it contains 3 Atoms: 5825 5826 5827 Generating HDLC for residue 1930 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1931 Number of atoms it contains 3 Atoms: 5828 5829 5830 Generating HDLC for residue 1931 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1932 Number of atoms it contains 3 Atoms: 5831 5832 5833 Generating HDLC for residue 1932 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1933 Number of atoms it contains 3 Atoms: 5834 5835 5836 Generating HDLC for residue 1933 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1934 Number of atoms it contains 3 Atoms: 5837 5838 5839 Generating HDLC for residue 1934 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1935 Number of atoms it contains 3 Atoms: 5840 5841 5842 Generating HDLC for residue 1935 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1936 Number of atoms it contains 3 Atoms: 5843 5844 5845 Generating HDLC for residue 1936 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1937 Number of atoms it contains 3 Atoms: 5846 5847 5848 Generating HDLC for residue 1937 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1938 Number of atoms it contains 3 Atoms: 5849 5850 5851 Generating HDLC for residue 1938 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1939 Number of atoms it contains 3 Atoms: 5852 5853 5854 Generating HDLC for residue 1939 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1940 Number of atoms it contains 3 Atoms: 5855 5856 5857 Generating HDLC for residue 1940 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1941 Number of atoms it contains 3 Atoms: 5858 5859 5860 Generating HDLC for residue 1941 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1942 Number of atoms it contains 3 Atoms: 5861 5862 5863 Generating HDLC for residue 1942 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1943 Number of atoms it contains 3 Atoms: 5864 5865 5866 Generating HDLC for residue 1943 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1944 Number of atoms it contains 3 Atoms: 5867 5868 5869 Generating HDLC for residue 1944 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1945 Number of atoms it contains 3 Atoms: 5870 5871 5872 Generating HDLC for residue 1945 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1946 Number of atoms it contains 3 Atoms: 5873 5874 5875 Generating HDLC for residue 1946 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1947 Number of atoms it contains 3 Atoms: 5876 5877 5878 Generating HDLC for residue 1947 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1948 Number of atoms it contains 3 Atoms: 5879 5880 5881 Generating HDLC for residue 1948 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1949 Number of atoms it contains 3 Atoms: 5882 5883 5884 Generating HDLC for residue 1949 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1950 Number of atoms it contains 3 Atoms: 5885 5886 5887 Generating HDLC for residue 1950 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1951 Number of atoms it contains 3 Atoms: 5888 5889 5890 Generating HDLC for residue 1951 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1952 Number of atoms it contains 3 Atoms: 5891 5892 5893 Generating HDLC for residue 1952 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1953 Number of atoms it contains 3 Atoms: 5894 5895 5896 Generating HDLC for residue 1953 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1954 Number of atoms it contains 3 Atoms: 5897 5898 5899 Generating HDLC for residue 1954 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1955 Number of atoms it contains 3 Atoms: 5900 5901 5902 Generating HDLC for residue 1955 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1956 Number of atoms it contains 3 Atoms: 5903 5904 5905 Generating HDLC for residue 1956 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1957 Number of atoms it contains 3 Atoms: 5906 5907 5908 Generating HDLC for residue 1957 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1958 Number of atoms it contains 3 Atoms: 5909 5910 5911 Generating HDLC for residue 1958 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1959 Number of atoms it contains 3 Atoms: 5912 5913 5914 Generating HDLC for residue 1959 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1960 Number of atoms it contains 3 Atoms: 5915 5916 5917 Generating HDLC for residue 1960 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1961 Number of atoms it contains 3 Atoms: 5918 5919 5920 Generating HDLC for residue 1961 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1962 Number of atoms it contains 3 Atoms: 5921 5922 5923 Generating HDLC for residue 1962 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1963 Number of atoms it contains 3 Atoms: 5924 5925 5926 Generating HDLC for residue 1963 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1964 Number of atoms it contains 3 Atoms: 5927 5928 5929 Generating HDLC for residue 1964 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1965 Number of atoms it contains 3 Atoms: 5930 5931 5932 Generating HDLC for residue 1965 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1966 Number of atoms it contains 3 Atoms: 5933 5934 5935 Generating HDLC for residue 1966 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1967 Number of atoms it contains 3 Atoms: 5936 5937 5938 Generating HDLC for residue 1967 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1968 Number of atoms it contains 3 Atoms: 5939 5940 5941 Generating HDLC for residue 1968 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1969 Number of atoms it contains 3 Atoms: 5942 5943 5944 Generating HDLC for residue 1969 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1970 Number of atoms it contains 3 Atoms: 5945 5946 5947 Generating HDLC for residue 1970 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1971 Number of atoms it contains 3 Atoms: 5948 5949 5950 Generating HDLC for residue 1971 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1972 Number of atoms it contains 3 Atoms: 5951 5952 5953 Generating HDLC for residue 1972 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1973 Number of atoms it contains 3 Atoms: 5954 5955 5956 Generating HDLC for residue 1973 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1974 Number of atoms it contains 3 Atoms: 5957 5958 5959 Generating HDLC for residue 1974 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1975 Number of atoms it contains 3 Atoms: 5960 5961 5962 Generating HDLC for residue 1975 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1976 Number of atoms it contains 3 Atoms: 5963 5964 5965 Generating HDLC for residue 1976 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1977 Number of atoms it contains 3 Atoms: 5966 5967 5968 Generating HDLC for residue 1977 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1978 Number of atoms it contains 3 Atoms: 5969 5970 5971 Generating HDLC for residue 1978 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1979 Number of atoms it contains 3 Atoms: 5972 5973 5974 Generating HDLC for residue 1979 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1980 Number of atoms it contains 3 Atoms: 5975 5976 5977 Generating HDLC for residue 1980 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1981 Number of atoms it contains 3 Atoms: 5978 5979 5980 Generating HDLC for residue 1981 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1982 Number of atoms it contains 3 Atoms: 5981 5982 5983 Generating HDLC for residue 1982 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1983 Number of atoms it contains 3 Atoms: 5984 5985 5986 Generating HDLC for residue 1983 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1984 Number of atoms it contains 3 Atoms: 5987 5988 5989 Generating HDLC for residue 1984 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1985 Number of atoms it contains 3 Atoms: 5990 5991 5992 Generating HDLC for residue 1985 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1986 Number of atoms it contains 3 Atoms: 5993 5994 5995 Generating HDLC for residue 1986 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1987 Number of atoms it contains 3 Atoms: 5996 5997 5998 Generating HDLC for residue 1987 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1988 Number of atoms it contains 3 Atoms: 5999 6000 6001 Generating HDLC for residue 1988 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1989 Number of atoms it contains 3 Atoms: 6002 6003 6004 Generating HDLC for residue 1989 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1990 Number of atoms it contains 3 Atoms: 6005 6006 6007 Generating HDLC for residue 1990 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1991 Number of atoms it contains 3 Atoms: 6008 6009 6010 Generating HDLC for residue 1991 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1992 Number of atoms it contains 3 Atoms: 6011 6012 6013 Generating HDLC for residue 1992 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1993 Number of atoms it contains 3 Atoms: 6014 6015 6016 Generating HDLC for residue 1993 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1994 Number of atoms it contains 3 Atoms: 6017 6018 6019 Generating HDLC for residue 1994 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1995 Number of atoms it contains 3 Atoms: 6020 6021 6022 Generating HDLC for residue 1995 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1996 Number of atoms it contains 3 Atoms: 6023 6024 6025 Generating HDLC for residue 1996 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1997 Number of atoms it contains 3 Atoms: 6026 6027 6028 Generating HDLC for residue 1997 The system has 9 degrees of freedom, and 9 non-zero eigenvalues call dlf_formstep_init... needhessian = F DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Hybrid delocalised internal coordinates (HDLC) Number of atoms ................................ 6028 Number of input geometries ..................... 2 Variables to be optimised ...................... 18082 Restart information is written every ........... 10 steps This run has not been restarted. Maximum number of steps ........................ 2000 Maximum number of energy evaluations ........... 100000 Analyzing structure... Found 6028 atoms, 4034 bonds Building HDLC residues... Found 1997 HDLC residues done. DFTD Energy: -0.2227545 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.10e-14 <<< 1 0.3364658917 -757.1436247339 -757.1436247339 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1436247339 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7981043283 DISPERSION CONTRIBUTION TO ENERGY: -0.2227545035 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142348, -0.021044, 0.486871} ANGS QM DIPOLE MOMENT: {26.875420, 11.561798, -2.867028} (|D| = 29.396993) DEBYE MM DIPOLE MOMENT: {9.437675, 28.868231, -21.285717} (|D| = 37.088087) DEBYE TOT DIPOLE MOMENT: {36.313095, 40.430028, -24.152745} (|D| = 59.469178) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.2452890130 -761.2452890130 0.1540612089 2.37 2 -761.3369120513 -0.0916230383 0.0687442555 2.17 3 -761.3547300503 -0.0178179990 0.0590129149 2.10 4 -761.3635516550 -0.0088216046 0.0338611052 2.06 5 -761.3662974133 -0.0027457583 0.0238215131 2.05 6 -761.3674905916 -0.0011931783 0.0099329657 2.08 7 -761.3676735198 -0.0001829282 0.0050522212 1.94 8 -761.3677372344 -0.0000637146 0.0020926579 1.87 9 -761.3677522691 -0.0000150346 0.0008143620 1.82 10 -761.3677572275 -0.0000049585 0.0006755465 1.79 11 -761.3677594538 -0.0000022263 0.0005776501 1.74 12 -761.3677611521 -0.0000016983 0.0004699385 1.72 13 -761.3677623894 -0.0000012373 0.0003231996 1.70 14 -761.3677630284 -0.0000006391 0.0002411348 1.66 15 -761.3677633568 -0.0000003284 0.0001437478 1.63 16 -761.3677635201 -0.0000001632 0.0000913993 1.65 17 -761.3677635740 -0.0000000539 0.0000430249 1.58 18 -761.3677635847 -0.0000000107 0.0000323223 1.48 19 -761.3677635888 -0.0000000042 0.0000274648 1.42 20 -761.3677635917 -0.0000000028 0.0000180011 1.40 21 -761.3677635928 -0.0000000011 0.0000106312 2.41 22 -761.3677635935 -0.0000000007 0.0000066610 1.36 23 -761.3677635939 -0.0000000003 0.0000044801 1.33 24 -761.3677635941 -0.0000000002 0.0000033906 1.29 25 -761.3677635941 -0.0000000000 0.0000023468 1.21 26 -761.3677635941 -0.0000000000 0.0000021218 1.20 27 -761.3677635941 -0.0000000000 0.0000015233 1.17 28 -761.3677635941 0.0000000000 0.0000011107 1.15 29 -761.3677635942 -0.0000000001 0.0000008196 1.08 Canonicalizing Orbitals... State Averaged Energy: -761.3677635940 Singlet state 1 energy: -761.42840489110415 Singlet state 1 weight: 0.33333333333333 0.97693221816501 X56 X57 -0.20515053142221 X57 X58 0.03260877376793 X56 A57 B58 0.03260877376793 X56 B57 A58 Singlet state 2 energy: -761.39134201413742 Singlet state 2 weight: 0.33333333333333 0.69807259185355 X56 A57 B58 0.69807259185355 X56 B57 A58 -0.11101949523599 X56 X58 -0.05526527308359 A56 X57 B58 -0.05526527308359 B56 X57 A58 0.04833445045876 X57 X58 0.04119380551394 A56 B57 X58 0.04119380551394 B56 A57 X58 -0.03500579293043 X56 X57 Singlet state 3 energy: -761.28354387668094 Singlet state 3 weight: 0.33333333333333 -0.66016004502235 A56 B57 X58 -0.66016004502235 B56 A57 X58 -0.20196134327166 A56 X57 B58 -0.20196134327166 B56 X57 A58 -0.20067563985086 X56 X58 0.08046729593612 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.42840489 2 singlet -761.39134201 0.03706288 1.00853203 1229.35332869 3 singlet -761.28354388 0.14486101 3.94186811 314.53163124 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 23.4096 8.9213 -2.2690 25.1545 2 10.2961 2.8144 4.2089 11.4736 3 11.2873 3.1768 5.0059 12.7497 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -1.1489 -0.5856 0.5430 1.3992 0.0484 1 -> 3 0.6502 0.3134 0.0638 0.7246 0.0507 2 -> 3 1.5429 0.7594 0.1204 1.7239 0.2136 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5506 -0.5521 -0.5522 H 0.2094 0.2063 0.2062 C -0.3260 -0.3259 -0.3261 H 0.2469 0.2469 0.2469 H 0.1958 0.1956 0.1953 C 0.6934 0.6052 0.6065 N -0.8531 -0.8657 -0.8207 N -0.6895 -0.6961 -0.6986 C 0.8650 0.7144 0.6203 O -0.8795 -0.9344 -0.9204 C 0.1993 0.0832 0.3350 C 0.0044 -0.4323 -0.6199 H 0.2129 0.2217 0.2232 C -0.2701 0.1338 0.1176 C -0.2868 -0.2719 -0.2791 H 0.2422 0.2419 0.2419 C -0.1648 -0.1521 -0.1555 H 0.2164 0.2138 0.2117 C -0.3618 -0.2125 -0.2216 H 0.2286 0.2280 0.2276 C -0.3552 -0.2432 -0.2387 H 0.2180 0.2176 0.2171 C 0.5036 0.5868 0.5915 O -0.9407 -0.8469 -0.8449 H 0.2172 0.2172 0.2172 H 0.2236 0.2198 0.2189 H 0.2013 0.2010 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.0528 0.0283 -0.0244 0.0647 0.0753 1 -> 3 -0.1048 -0.0501 -0.0190 0.1177 0.0638 2 -> 3 -0.2017 -0.0971 -0.0293 0.2257 0.3151 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0872 -0.1816 0.0156 0.2021 -0.2733 1 -> 3 -0.0838 0.1016 0.0115 0.1322 0.0239 2 -> 3 -0.1286 0.2277 0.0101 0.2617 0.0325 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9737 -0.9908 -0.6422 3.6677 1.1572 -0.3654 4.4960 1 -> 3 0.8191 -0.9629 -0.6375 1.6875 0.3641 0.3967 2.2676 2 -> 3 2.0138 -2.2732 -1.4661 4.1480 0.8505 1.0690 5.5176 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0465607395 1.51 2 0.0221290961 1.52 3 0.0110802964 1.38 4 0.0028080749 1.32 5 0.0013327826 1.26 6 0.0004865214 1.20 7 0.0002139988 1.13 8 0.0000958738 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 99.56 sec ---------------------------- Energy calculation finished, energy: -7.613913420E+02 Converting Cartesians to HDLC Testing convergence in cycle 1 Max grad 7.1252E-03 Target: 4.5000E-04 converged? no RMS grad 1.5943E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.0000E-02 Trust radius 1.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 1 is 1.317e-03 DFTD Energy: -0.2227598 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.13e-03 <<< >>> Purifying P... IDMP = 5.37e-06 <<< >>> Purifying P... IDMP = 8.73e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3371131159 -757.1422089032 -757.1422089032 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1422089032 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7966884976 DISPERSION CONTRIBUTION TO ENERGY: -0.2227598048 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142347, -0.021044, 0.486873} ANGS QM DIPOLE MOMENT: {26.863880, 11.530408, -2.860731} (|D| = 29.373494) DEBYE MM DIPOLE MOMENT: {9.444521, 28.882376, -21.298914} (|D| = 37.108414) DEBYE TOT DIPOLE MOMENT: {36.308401, 40.412784, -24.159645} (|D| = 59.457392) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3680499081 -761.3680499081 0.0019244980 2.41 2 -761.3680648146 -0.0000149065 0.0008154271 1.82 3 -761.3680663903 -0.0000015756 0.0002648749 1.72 4 -761.3680667714 -0.0000003811 0.0001931164 1.65 5 -761.3680668794 -0.0000001080 0.0001216734 1.60 6 -761.3680669201 -0.0000000407 0.0000635440 1.55 7 -761.3680669355 -0.0000000154 0.0000309195 1.52 8 -761.3680669393 -0.0000000037 0.0000103054 1.44 9 -761.3680669399 -0.0000000006 0.0000048154 1.35 10 -761.3680669399 -0.0000000000 0.0000019049 1.29 11 -761.3680669399 0.0000000000 0.0000006189 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3680669404 Singlet state 1 energy: -761.42836036571225 Singlet state 1 weight: 0.33333333333333 0.97683368931843 X56 X57 -0.20516909845702 X57 X58 0.03413816628806 X56 A57 B58 0.03413816628806 X56 B57 A58 Singlet state 2 energy: -761.39173239632726 Singlet state 2 weight: 0.33333333333333 0.69786634015779 X56 A57 B58 0.69786634015779 X56 B57 A58 -0.11224239197439 X56 X58 -0.05538663931076 A56 X57 B58 -0.05538663931076 B56 X57 A58 0.04927437045797 X57 X58 0.04138803403490 A56 B57 X58 0.04138803403490 B56 A57 X58 -0.03711503817257 X56 X57 Singlet state 3 energy: -761.28410805917201 Singlet state 3 weight: 0.33333333333333 0.65981053893617 A56 B57 X58 0.65981053893617 B56 A57 X58 0.20237443167511 A56 X57 B58 0.20237443167511 B56 X57 A58 0.20201570519085 X56 X58 -0.08078531902747 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.42836037 2 singlet -761.39173240 0.03662797 0.99669759 1243.95023625 3 singlet -761.28410806 0.14425231 3.92530433 315.85887438 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 23.3288 8.8701 -2.2254 25.0572 2 10.2984 2.8011 4.2177 11.4757 3 11.2871 3.1617 5.0293 12.7550 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -1.1671 -0.5938 0.5524 1.4212 0.0493 1 -> 3 -0.6552 -0.3160 -0.0630 0.7301 0.0513 2 -> 3 -1.5407 -0.7588 -0.1167 1.7214 0.2126 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5507 -0.5522 -0.5523 H 0.2095 0.2064 0.2063 C -0.3260 -0.3259 -0.3262 H 0.2471 0.2471 0.2471 H 0.1958 0.1956 0.1952 C 0.6932 0.6058 0.6075 N -0.8535 -0.8661 -0.8209 N -0.6893 -0.6959 -0.6985 C 0.8649 0.7143 0.6201 O -0.8813 -0.9361 -0.9217 C 0.1989 0.0838 0.3360 C 0.0049 -0.4307 -0.6212 H 0.2129 0.2217 0.2233 C -0.2720 0.1330 0.1174 C -0.2859 -0.2715 -0.2787 H 0.2419 0.2416 0.2415 C -0.1639 -0.1513 -0.1547 H 0.2163 0.2137 0.2116 C -0.3620 -0.2132 -0.2220 H 0.2287 0.2282 0.2277 C -0.3553 -0.2442 -0.2394 H 0.2175 0.2171 0.2166 C 0.5043 0.5863 0.5913 O -0.9380 -0.8454 -0.8433 H 0.2173 0.2172 0.2172 H 0.2237 0.2199 0.2190 H 0.2013 0.2010 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.0531 0.0284 -0.0246 0.0650 0.0769 1 -> 3 0.1052 0.0503 0.0189 0.1181 0.0645 2 -> 3 0.2010 0.0969 0.0288 0.2250 0.3136 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 -0.0872 -0.1825 0.0163 0.2030 -0.2787 1 -> 3 0.0840 -0.1019 -0.0114 0.1326 0.0242 2 -> 3 0.1279 -0.2271 -0.0097 0.2609 0.0318 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9906 -0.9973 -0.6435 3.7134 1.1633 -0.3762 4.5448 1 -> 3 -0.8260 0.9751 0.6452 -1.7001 -0.3670 -0.4049 2.2887 2 -> 3 -2.0098 2.2797 1.4696 -4.1365 -0.8481 -1.0788 5.5127 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0464973809 1.52 2 0.0219811636 1.44 3 0.0109799723 1.38 4 0.0027929229 1.33 5 0.0013635049 1.26 6 0.0004819230 1.21 7 0.0002101876 1.14 8 0.0000927384 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 69.49 sec ---------------------------- Energy calculation finished, energy: -7.613917324E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 3.9038E-04 Target: 1.0000E-06 converged? no Max step 6.6471E-03 Target: 1.8000E-03 converged? no RMS step 1.4873E-04 Target: 1.2000E-03 converged? yes Max grad 5.2194E-03 Target: 4.5000E-04 converged? no RMS grad 1.3494E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.6121E-01 Trust radius 2.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 2 is 1.100e-02 DFTD Energy: -0.2228835 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.60e-02 <<< >>> Purifying P... IDMP = 3.01e-04 <<< >>> Purifying P... IDMP = 2.61e-07 <<< >>> Purifying P... IDMP = 3.08e-13 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3367236029 -757.1346672810 -757.1346672810 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1346672810 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7891468755 DISPERSION CONTRIBUTION TO ENERGY: -0.2228835123 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142344, -0.021040, 0.486887} ANGS QM DIPOLE MOMENT: {26.828121, 11.340483, -2.921590} (|D| = 29.272689) DEBYE MM DIPOLE MOMENT: {9.523392, 28.961901, -21.429388} (|D| = 37.265337) DEBYE TOT DIPOLE MOMENT: {36.351514, 40.302383, -24.350978} (|D| = 59.486845) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3689166692 -761.3689166692 0.0113494497 2.40 2 -761.3694483551 -0.0005316859 0.0047398957 2.01 3 -761.3695032294 -0.0000548743 0.0013688281 1.91 4 -761.3695146828 -0.0000114533 0.0007714457 1.84 5 -761.3695173938 -0.0000027110 0.0005346328 1.78 6 -761.3695182873 -0.0000008935 0.0002804385 1.71 7 -761.3695186479 -0.0000003606 0.0001536685 1.68 8 -761.3695187325 -0.0000000846 0.0000524698 1.61 9 -761.3695187489 -0.0000000164 0.0000270525 1.52 10 -761.3695187521 -0.0000000032 0.0000098083 1.45 11 -761.3695187526 -0.0000000005 0.0000044748 1.40 12 -761.3695187527 -0.0000000001 0.0000011225 1.30 13 -761.3695187527 0.0000000000 0.0000004807 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3695187530 Singlet state 1 energy: -761.42839332850315 Singlet state 1 weight: 0.33333333333333 0.97643810239425 X56 X57 -0.20388769694529 X57 X58 0.04261040471284 X56 A57 B58 0.04261040471284 X56 B57 A58 -0.02039388534565 X56 X58 Singlet state 2 energy: -761.39346133268702 Singlet state 2 weight: 0.33333333333333 -0.69616181112853 X56 A57 B58 -0.69616181112853 X56 B57 A58 0.12209779071058 X56 X58 0.05789859638758 A56 X57 B58 0.05789859638758 B56 X57 A58 -0.05537517908523 X57 X58 0.04874076827637 X56 X57 -0.04279618603269 A56 B57 X58 -0.04279618603269 B56 A57 X58 Singlet state 3 energy: -761.28670159783280 Singlet state 3 weight: 0.33333333333333 0.65449658606337 A56 B57 X58 0.65449658606337 B56 A57 X58 0.21602510434133 X56 X58 0.21137427867774 A56 X57 B58 0.21137427867774 B56 X57 A58 -0.08487413384158 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.42839333 2 singlet -761.39346133 0.03493200 0.95054781 1304.34491662 3 singlet -761.28670160 0.14169173 3.85562753 321.56690411 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8820 8.5870 -2.0590 24.5268 2 10.3875 2.7522 4.1708 11.5269 3 11.3329 3.0838 5.0616 12.7892 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.2885 0.6516 -0.6156 1.5696 0.0574 1 -> 3 -0.7007 -0.3386 -0.0596 0.7805 0.0575 2 -> 3 1.5166 0.7490 0.0954 1.6942 0.2043 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5524 -0.5525 H 0.2096 0.2066 0.2066 C -0.3261 -0.3260 -0.3262 H 0.2474 0.2474 0.2474 H 0.1955 0.1953 0.1949 C 0.6922 0.6104 0.6136 N -0.8567 -0.8686 -0.8225 N -0.6902 -0.6968 -0.6996 C 0.8634 0.7144 0.6194 O -0.8854 -0.9390 -0.9235 C 0.1950 0.0863 0.3394 C 0.0050 -0.4237 -0.6258 H 0.2126 0.2214 0.2233 C -0.2789 0.1293 0.1163 C -0.2789 -0.2677 -0.2749 H 0.2392 0.2389 0.2388 C -0.1610 -0.1492 -0.1520 H 0.2155 0.2128 0.2107 C -0.3598 -0.2162 -0.2240 H 0.2307 0.2302 0.2297 C -0.3545 -0.2483 -0.2419 H 0.2148 0.2144 0.2139 C 0.5073 0.5830 0.5892 O -0.9281 -0.8410 -0.8378 H 0.2173 0.2173 0.2173 H 0.2241 0.2206 0.2198 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0560 -0.0298 0.0263 0.0687 0.0901 1 -> 3 0.1108 0.0530 0.0187 0.1242 0.0726 2 -> 3 -0.1967 -0.0949 -0.0257 0.2199 0.3020 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0856 0.1912 -0.0197 0.2104 -0.3153 1 -> 3 0.0877 -0.1078 -0.0105 0.1393 0.0268 2 -> 3 -0.1240 0.2240 0.0072 0.2562 0.0275 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.1309 1.0550 0.6628 -4.0450 -1.2234 0.4425 4.9140 1 -> 3 -0.8829 1.0719 0.7060 -1.8097 -0.3903 -0.4622 2.4633 2 -> 3 1.9658 -2.3023 -1.4779 4.0353 0.8232 1.1238 5.4381 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462273690 1.52 2 0.0214382933 1.44 3 0.0107318677 1.38 4 0.0028202244 1.33 5 0.0014544478 1.26 6 0.0004602708 1.22 7 0.0001914854 1.13 8 0.0000798067 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 73.07 sec ---------------------------- Energy calculation finished, energy: -7.613934613E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 1.7289E-03 Target: 1.0000E-06 converged? no Max step 4.2588E-02 Target: 1.8000E-03 converged? no RMS step 1.1988E-03 Target: 1.2000E-03 converged? yes Max grad 3.9837E-03 Target: 4.5000E-04 converged? no RMS grad 8.8273E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.1886E-01 Trust radius 4.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 3 is 8.024e-03 DFTD Energy: -0.2228928 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.77e-02 <<< >>> Purifying P... IDMP = 4.32e-04 <<< >>> Purifying P... IDMP = 5.47e-07 <<< >>> Purifying P... IDMP = 1.24e-12 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3330726623 -757.1341183774 -757.1341183774 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1341183774 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7885979718 DISPERSION CONTRIBUTION TO ENERGY: -0.2228927715 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142342, -0.021035, 0.486898} ANGS QM DIPOLE MOMENT: {26.806064, 11.266695, -2.921970} (|D| = 29.223986) DEBYE MM DIPOLE MOMENT: {9.582039, 28.984440, -21.526899} (|D| = 37.353991) DEBYE TOT DIPOLE MOMENT: {36.388103, 40.251135, -24.448870} (|D| = 59.514663) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3701407755 -761.3701407755 0.0038324275 2.42 2 -761.3702800973 -0.0001393218 0.0015356232 1.96 3 -761.3702955749 -0.0000154776 0.0007685705 1.85 4 -761.3702986155 -0.0000030406 0.0003177742 1.77 5 -761.3702990529 -0.0000004374 0.0001138277 1.89 6 -761.3702991147 -0.0000000618 0.0000352575 1.61 7 -761.3702991266 -0.0000000119 0.0000170275 1.55 8 -761.3702991287 -0.0000000022 0.0000077101 1.46 9 -761.3702991294 -0.0000000006 0.0000044755 1.40 10 -761.3702991295 -0.0000000002 0.0000026174 1.34 11 -761.3702991296 -0.0000000001 0.0000010951 1.28 12 -761.3702991297 -0.0000000001 0.0000006469 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3702991294 Singlet state 1 energy: -761.42898371458773 Singlet state 1 weight: 0.33333333333333 0.97636753598113 X56 X57 -0.20237232059500 X57 X58 0.04643544343674 X56 A57 B58 0.04643544343674 X56 B57 A58 -0.02242186279613 X56 X58 Singlet state 2 energy: -761.39422836498818 Singlet state 2 weight: 0.33333333333333 -0.69517179710872 X56 A57 B58 -0.69517179710872 X56 B57 A58 0.12702513537074 X56 X58 0.05989941895177 A56 X57 B58 0.05989941895177 B56 X57 A58 -0.05809520859879 X57 X58 0.05399056692296 X56 X57 -0.04399457144342 A56 B57 X58 -0.04399457144342 B56 A57 X58 Singlet state 3 energy: -761.28768530872264 Singlet state 3 weight: 0.33333333333333 0.65030925965123 A56 B57 X58 0.65030925965123 B56 A57 X58 0.22560724140665 X56 X58 0.21847519586624 A56 X57 B58 0.21847519586624 B56 X57 A58 -0.08818203073645 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.42898371 2 singlet -761.39422836 0.03475535 0.94574102 1310.97433043 3 singlet -761.28768531 0.14129841 3.84492462 322.46203268 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7119 8.4874 -1.9904 24.3275 2 10.3900 2.7340 4.1777 11.5273 3 11.2764 3.0289 5.0962 12.7398 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.3549 0.6847 -0.6494 1.6512 0.0632 1 -> 3 -0.7286 -0.3519 -0.0605 0.8114 0.0620 2 -> 3 1.5005 0.7412 0.0907 1.6760 0.1995 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5507 -0.5521 -0.5522 H 0.2094 0.2065 0.2065 C -0.3264 -0.3264 -0.3266 H 0.2477 0.2477 0.2477 H 0.1956 0.1953 0.1950 C 0.6908 0.6104 0.6134 N -0.8566 -0.8686 -0.8225 N -0.6884 -0.6950 -0.6980 C 0.8629 0.7146 0.6183 O -0.8890 -0.9417 -0.9262 C 0.1937 0.0884 0.3416 C 0.0026 -0.4215 -0.6259 H 0.2128 0.2214 0.2234 C -0.2767 0.1268 0.1149 C -0.2743 -0.2641 -0.2710 H 0.2380 0.2378 0.2377 C -0.1617 -0.1510 -0.1533 H 0.2155 0.2129 0.2108 C -0.3613 -0.2182 -0.2262 H 0.2313 0.2308 0.2304 C -0.3566 -0.2509 -0.2436 H 0.2135 0.2131 0.2126 C 0.5084 0.5818 0.5887 O -0.9225 -0.8364 -0.8327 H 0.2172 0.2172 0.2172 H 0.2242 0.2207 0.2199 H 0.2007 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0584 -0.0311 0.0276 0.0718 0.0987 1 -> 3 0.1149 0.0550 0.0193 0.1289 0.0783 2 -> 3 -0.1947 -0.0938 -0.0248 0.2176 0.2962 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0831 0.1963 -0.0193 0.2140 -0.3307 1 -> 3 0.0895 -0.1115 -0.0095 0.1433 0.0282 2 -> 3 -0.1212 0.2215 0.0055 0.2525 0.0252 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2265 1.1108 0.6843 -4.2459 -1.2711 0.4690 5.1500 1 -> 3 -0.9211 1.1210 0.7375 -1.8879 -0.4065 -0.4888 2.5724 2 -> 3 1.9471 -2.2920 -1.4686 4.0057 0.8130 1.1299 5.4023 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0461364712 1.50 2 0.0213844321 1.42 3 0.0107836645 1.36 4 0.0028246817 1.31 5 0.0014628189 1.24 6 0.0004621695 1.20 7 0.0001915084 1.12 8 0.0000803822 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 70.70 sec ---------------------------- Energy calculation finished, energy: -7.613942284E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 7.6703E-04 Target: 1.0000E-06 converged? no Max step 3.2452E-02 Target: 1.8000E-03 converged? no RMS step 8.8390E-04 Target: 1.2000E-03 converged? yes Max grad 3.6587E-03 Target: 4.5000E-04 converged? no RMS grad 8.8189E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.8135E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 4 is 1.950e-02 DFTD Energy: -0.2229989 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.44e-02 <<< >>> Purifying P... IDMP = 7.29e-04 <<< >>> Purifying P... IDMP = 9.37e-07 <<< >>> Purifying P... IDMP = 3.11e-15 <<< 1 0.3265480829 -757.1378142361 -757.1378142361 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1378142361 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7922938305 DISPERSION CONTRIBUTION TO ENERGY: -0.2229988685 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142340, -0.021028, 0.486921} ANGS QM DIPOLE MOMENT: {26.866000, 11.233479, -3.072378} (|D| = 29.281607) DEBYE MM DIPOLE MOMENT: {9.679874, 29.028381, -21.715388} (|D| = 37.522059) DEBYE TOT DIPOLE MOMENT: {36.545874, 40.261860, -24.787765} (|D| = 59.758276) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3707161742 -761.3707161742 0.0116408783 2.41 2 -761.3715055903 -0.0007894161 0.0038490025 2.04 3 -761.3715980613 -0.0000924711 0.0018534694 1.93 4 -761.3716186397 -0.0000205784 0.0008675933 1.86 5 -761.3716216835 -0.0000030439 0.0002772240 1.80 6 -761.3716221100 -0.0000004264 0.0000912474 1.72 7 -761.3716221863 -0.0000000763 0.0000571449 1.64 8 -761.3716222017 -0.0000000154 0.0000300408 1.56 9 -761.3716222065 -0.0000000048 0.0000169808 1.49 10 -761.3716222079 -0.0000000014 0.0000065975 1.43 11 -761.3716222083 -0.0000000004 0.0000034081 1.33 12 -761.3716222084 -0.0000000001 0.0000014881 1.27 13 -761.3716222085 -0.0000000001 0.0000005566 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3716222082 Singlet state 1 energy: -761.43112202862915 Singlet state 1 weight: 0.33333333333333 0.97674836863712 X56 X57 -0.19927735521312 X57 X58 0.04761800191318 X56 A57 B58 0.04761800191318 X56 B57 A58 -0.02580516913001 X56 X58 -0.02099522923162 A56 B57 X58 -0.02099522923162 B56 A57 X58 Singlet state 2 energy: -761.39494347654897 Singlet state 2 weight: 0.33333333333333 -0.69319020086843 X56 A57 B58 -0.69319020086843 X56 B57 A58 0.13688943409465 X56 X58 0.06666499465458 A56 X57 B58 0.06666499465458 B56 X57 A58 -0.06157530865842 X57 X58 0.05535092590532 X56 X57 -0.04739349646139 A56 B57 X58 -0.04739349646139 B56 A57 X58 Singlet state 3 energy: -761.28880111945091 Singlet state 3 weight: 0.33333333333333 0.63758609874708 A56 B57 X58 0.63758609874708 B56 A57 X58 0.25140588652852 X56 X58 0.23863508049642 A56 X57 B58 0.23863508049642 B56 X57 A58 -0.09816551375966 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43112203 2 singlet -761.39494348 0.03617855 0.98446833 1259.40283815 3 singlet -761.28880112 0.14232091 3.87274834 320.14530706 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6543 8.4577 -2.1023 24.2728 2 10.5836 2.8392 3.9676 11.6540 3 11.3979 3.0815 4.8903 12.7798 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4492 0.7311 -0.6945 1.7655 0.0752 1 -> 3 -0.7850 -0.3773 -0.0704 0.8738 0.0724 2 -> 3 1.4659 0.7224 0.0969 1.6371 0.1896 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5523 -0.5524 H 0.2094 0.2065 0.2065 C -0.3262 -0.3261 -0.3263 H 0.2465 0.2465 0.2465 H 0.1955 0.1953 0.1949 C 0.6910 0.6109 0.6122 N -0.8574 -0.8695 -0.8231 N -0.6912 -0.6976 -0.7002 C 0.8605 0.7165 0.6204 O -0.8812 -0.9321 -0.9186 C 0.1912 0.0886 0.3388 C -0.0040 -0.4214 -0.6210 H 0.2121 0.2204 0.2224 C -0.2763 0.1216 0.1082 C -0.2624 -0.2526 -0.2585 H 0.2370 0.2368 0.2368 C -0.1618 -0.1523 -0.1537 H 0.2169 0.2144 0.2123 C -0.3596 -0.2197 -0.2294 H 0.2336 0.2330 0.2327 C -0.3542 -0.2522 -0.2443 H 0.2133 0.2129 0.2124 C 0.5096 0.5816 0.5895 O -0.9334 -0.8473 -0.8433 H 0.2171 0.2171 0.2171 H 0.2245 0.2210 0.2202 H 0.2005 0.2001 0.1999 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0648 -0.0343 0.0308 0.0796 0.1167 1 -> 3 0.1250 0.0594 0.0217 0.1401 0.0919 2 -> 3 -0.1912 -0.0916 -0.0247 0.2134 0.2861 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0769 0.2093 -0.0168 0.2237 -0.3509 1 -> 3 0.0951 -0.1227 -0.0075 0.1554 0.0311 2 -> 3 -0.1178 0.2201 0.0027 0.2496 0.0216 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3742 1.2219 0.7297 -4.5481 -1.3373 0.4904 5.5115 1 -> 3 -0.9971 1.1998 0.7888 -2.0534 -0.4381 -0.5127 2.7798 2 -> 3 1.9037 -2.2244 -1.4218 3.9563 0.7874 1.0849 5.2956 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462931027 1.51 2 0.0218176688 1.44 3 0.0113560046 1.47 4 0.0029261270 1.33 5 0.0015209742 1.25 6 0.0004890280 1.22 7 0.0002065035 1.12 8 0.0000869870 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 73.52 sec ---------------------------- Energy calculation finished, energy: -7.613949435E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 7.1511E-04 Target: 1.0000E-06 converged? no Max step 7.4964E-02 Target: 1.8000E-03 converged? no RMS step 2.0923E-03 Target: 1.2000E-03 converged? no Max grad 8.5444E-03 Target: 4.5000E-04 converged? no RMS grad 1.3946E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.5522E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 5 is 6.771e-03 DFTD Energy: -0.2228892 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.37e-02 <<< >>> Purifying P... IDMP = 8.80e-04 <<< >>> Purifying P... IDMP = 1.59e-06 <<< >>> Purifying P... IDMP = 2.44e-15 <<< 1 0.3288333897 -757.1397136529 -757.1397136529 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1397136529 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7941932473 DISPERSION CONTRIBUTION TO ENERGY: -0.2228892084 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142344, -0.021027, 0.486922} ANGS QM DIPOLE MOMENT: {26.795893, 11.245853, -2.997307} (|D| = 29.214260) DEBYE MM DIPOLE MOMENT: {9.673625, 28.999573, -21.718590} (|D| = 37.500019) DEBYE TOT DIPOLE MOMENT: {36.469519, 40.245426, -24.715897} (|D| = 59.670727) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3721225026 -761.3721225026 0.0071947630 2.41 2 -761.3723309290 -0.0002084264 0.0023050130 1.93 3 -761.3723524247 -0.0000214957 0.0013551082 1.82 4 -761.3723579450 -0.0000055202 0.0003742589 1.73 5 -761.3723585214 -0.0000005764 0.0001388300 1.65 6 -761.3723586584 -0.0000001370 0.0000650869 1.60 7 -761.3723586953 -0.0000000369 0.0000330837 1.55 8 -761.3723587037 -0.0000000084 0.0000203603 1.47 9 -761.3723587065 -0.0000000028 0.0000116029 1.41 10 -761.3723587074 -0.0000000009 0.0000054078 1.37 11 -761.3723587077 -0.0000000002 0.0000026476 1.31 12 -761.3723587078 -0.0000000001 0.0000009833 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3723587077 Singlet state 1 energy: -761.43176994629414 Singlet state 1 weight: 0.33333333333333 0.97666640442431 X56 X57 -0.19846857411196 X57 X58 0.04984688712502 X56 A57 B58 0.04984688712502 X56 B57 A58 -0.02700460552457 X56 X58 -0.02110082452841 A56 B57 X58 -0.02110082452841 B56 A57 X58 Singlet state 2 energy: -761.39563678084971 Singlet state 2 weight: 0.33333333333333 -0.69261675259853 X56 A57 B58 -0.69261675259853 X56 B57 A58 0.13926510136025 X56 X58 0.06745731962841 A56 X57 B58 0.06745731962841 B56 X57 A58 -0.06299295974162 X57 X58 0.05848768939431 X56 X57 -0.04837042925309 A56 B57 X58 -0.04837042925309 B56 A57 X58 Singlet state 3 energy: -761.28966939607812 Singlet state 3 weight: 0.33333333333333 0.63509079330598 A56 B57 X58 0.63509079330598 B56 A57 X58 0.25623625723731 X56 X58 0.24230709443875 A56 X57 B58 0.24230709443875 B56 X57 A58 -0.09979138858498 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43176995 2 singlet -761.39563678 0.03613317 0.98323330 1260.98476592 3 singlet -761.28966940 0.14210055 3.86675207 320.64176459 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.5127 8.4206 -2.0237 24.1210 2 10.5199 2.8457 4.0170 11.6148 3 11.2970 3.0646 4.9546 12.7107 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4877 0.7501 -0.7134 1.8124 0.0791 1 -> 3 -0.7996 -0.3841 -0.0720 0.8900 0.0750 2 -> 3 1.4568 0.7178 0.0964 1.6269 0.1870 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5522 -0.5523 H 0.2093 0.2064 0.2063 C -0.3263 -0.3262 -0.3264 H 0.2469 0.2469 0.2469 H 0.1956 0.1954 0.1950 C 0.6898 0.6100 0.6111 N -0.8570 -0.8693 -0.8233 N -0.6892 -0.6956 -0.6983 C 0.8602 0.7165 0.6195 O -0.8854 -0.9357 -0.9220 C 0.1907 0.0903 0.3413 C -0.0052 -0.4191 -0.6207 H 0.2125 0.2206 0.2226 C -0.2733 0.1196 0.1072 C -0.2595 -0.2498 -0.2553 H 0.2369 0.2366 0.2366 C -0.1628 -0.1546 -0.1558 H 0.2171 0.2147 0.2126 C -0.3653 -0.2241 -0.2340 H 0.2319 0.2313 0.2310 C -0.3584 -0.2553 -0.2467 H 0.2125 0.2122 0.2117 C 0.5111 0.5814 0.5897 O -0.9231 -0.8382 -0.8339 H 0.2170 0.2170 0.2170 H 0.2242 0.2208 0.2199 H 0.2007 0.2003 0.2001 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0663 -0.0351 0.0316 0.0814 0.1221 1 -> 3 0.1271 0.0604 0.0222 0.1425 0.0953 2 -> 3 -0.1900 -0.0910 -0.0245 0.2120 0.2829 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0756 0.2118 -0.0161 0.2255 -0.3585 1 -> 3 0.0957 -0.1242 -0.0070 0.1570 0.0318 2 -> 3 -0.1159 0.2181 0.0020 0.2469 0.0201 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4282 1.2554 0.7436 -4.6575 -1.3699 0.5063 5.6436 1 -> 3 -1.0202 1.2232 0.8044 -2.1016 -0.4485 -0.5239 2.8419 2 -> 3 1.8975 -2.2129 -1.4133 3.9507 0.7843 1.0827 5.2811 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462188502 1.53 2 0.0217596559 1.46 3 0.0113497151 1.39 4 0.0029194448 1.35 5 0.0015153066 1.27 6 0.0004890044 1.23 7 0.0002065515 1.16 8 0.0000876678 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 72.35 sec ---------------------------- Energy calculation finished, energy: -7.613956368E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 6.9330E-04 Target: 1.0000E-06 converged? no Max step 2.8223E-02 Target: 1.8000E-03 converged? no RMS step 7.1037E-04 Target: 1.2000E-03 converged? yes Max grad 2.4236E-03 Target: 4.5000E-04 converged? no RMS grad 6.2925E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.9273E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 6 is 4.934e-03 DFTD Energy: -0.2228274 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.44e-02 <<< >>> Purifying P... IDMP = 1.02e-03 <<< >>> Purifying P... IDMP = 2.12e-06 <<< >>> Purifying P... IDMP = 9.88e-12 <<< >>> Purifying P... IDMP = 1.67e-15 <<< 1 0.3291735830 -757.1414219249 -757.1414219249 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1414219249 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7959015194 DISPERSION CONTRIBUTION TO ENERGY: -0.2228273951 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142347, -0.021028, 0.486920} ANGS QM DIPOLE MOMENT: {26.780820, 11.284640, -2.963528} (|D| = 29.211949) DEBYE MM DIPOLE MOMENT: {9.647570, 28.972596, -21.691597} (|D| = 37.456806) DEBYE TOT DIPOLE MOMENT: {36.428391, 40.257236, -24.655125} (|D| = 59.628415) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3727142489 -761.3727142489 0.0036272023 2.41 2 -761.3727736989 -0.0000594500 0.0012961502 1.87 3 -761.3727800320 -0.0000063331 0.0004367124 1.75 4 -761.3727812478 -0.0000012157 0.0001630595 1.67 5 -761.3727814147 -0.0000001669 0.0000618327 1.59 6 -761.3727814412 -0.0000000265 0.0000399306 1.51 7 -761.3727814508 -0.0000000096 0.0000253294 1.46 8 -761.3727814540 -0.0000000032 0.0000149078 1.41 9 -761.3727814552 -0.0000000012 0.0000076453 1.36 10 -761.3727814555 -0.0000000003 0.0000027034 1.31 11 -761.3727814555 -0.0000000000 0.0000010210 1.21 12 -761.3727814556 -0.0000000001 0.0000004226 1.12 Canonicalizing Orbitals... State Averaged Energy: -761.3727814559 Singlet state 1 energy: -761.43227367659438 Singlet state 1 weight: 0.33333333333333 0.97668155506314 X56 X57 -0.19820453644530 X57 X58 0.05004413859255 X56 A57 B58 0.05004413859255 X56 B57 A58 -0.02746374391701 X56 X58 -0.02134835228111 A56 B57 X58 -0.02134835228111 B56 A57 X58 Singlet state 2 energy: -761.39595697519269 Singlet state 2 weight: 0.33333333333333 -0.69234309994274 X56 A57 B58 -0.69234309994274 X56 B57 A58 0.14045931311244 X56 X58 0.06827897136559 A56 X57 B58 0.06827897136559 B56 X57 A58 -0.06347826239473 X57 X58 0.05873570159618 X56 X57 -0.04893790444639 A56 B57 X58 -0.04893790444639 B56 A57 X58 Singlet state 3 energy: -761.29011371593265 Singlet state 3 weight: 0.33333333333333 0.63328974252720 A56 B57 X58 0.63328974252720 B56 A57 X58 0.25930292054534 X56 X58 0.24507858790814 A56 X57 B58 0.24507858790814 B56 X57 A58 -0.10102840654893 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43227368 2 singlet -761.39595698 0.03631670 0.98822756 1254.61204932 3 singlet -761.29011372 0.14215996 3.86836871 320.50776434 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.5002 8.4420 -2.0173 24.1163 2 10.5333 2.8826 4.0159 11.6356 3 11.3054 3.0974 4.9530 12.7255 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.5013 0.7561 -0.7202 1.8287 0.0810 1 -> 3 -0.8073 -0.3877 -0.0729 0.8985 0.0765 2 -> 3 1.4516 0.7152 0.0962 1.6211 0.1854 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5522 -0.5523 H 0.2093 0.2064 0.2063 C -0.3262 -0.3262 -0.3264 H 0.2472 0.2472 0.2472 H 0.1957 0.1955 0.1951 C 0.6894 0.6097 0.6107 N -0.8574 -0.8697 -0.8237 N -0.6881 -0.6946 -0.6974 C 0.8603 0.7164 0.6191 O -0.8877 -0.9378 -0.9240 C 0.1909 0.0914 0.3426 C -0.0053 -0.4180 -0.6196 H 0.2130 0.2210 0.2230 C -0.2731 0.1185 0.1058 C -0.2575 -0.2475 -0.2527 H 0.2372 0.2370 0.2370 C -0.1629 -0.1551 -0.1563 H 0.2177 0.2153 0.2132 C -0.3671 -0.2263 -0.2363 H 0.2311 0.2306 0.2302 C -0.3589 -0.2557 -0.2470 H 0.2130 0.2127 0.2122 C 0.5113 0.5815 0.5900 O -0.9228 -0.8382 -0.8339 H 0.2170 0.2170 0.2170 H 0.2241 0.2207 0.2198 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0671 -0.0355 0.0320 0.0824 0.1247 1 -> 3 0.1284 0.0610 0.0224 0.1439 0.0971 2 -> 3 -0.1893 -0.0906 -0.0243 0.2112 0.2810 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0750 0.2131 -0.0157 0.2265 -0.3610 1 -> 3 0.0962 -0.1251 -0.0068 0.1580 0.0322 2 -> 3 -0.1150 0.2167 0.0018 0.2453 0.0197 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4470 1.2687 0.7498 -4.6974 -1.3789 0.5120 5.6912 1 -> 3 -1.0322 1.2365 0.8133 -2.1267 -0.4538 -0.5297 2.8750 2 -> 3 1.8948 -2.2082 -1.4103 3.9480 0.7831 1.0810 5.2748 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462513865 1.52 2 0.0218363141 1.45 3 0.0114392516 1.39 4 0.0029357563 1.34 5 0.0015226503 1.27 6 0.0004930466 1.23 7 0.0002076240 1.15 8 0.0000884971 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 70.53 sec ---------------------------- Energy calculation finished, energy: -7.613959570E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 3.2019E-04 Target: 1.0000E-06 converged? no Max step 2.4758E-02 Target: 1.8000E-03 converged? no RMS step 5.1516E-04 Target: 1.2000E-03 converged? yes Max grad 2.2815E-03 Target: 4.5000E-04 converged? no RMS grad 5.7480E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.5817E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 7 is 1.117e-02 DFTD Energy: -0.2228700 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.79e-02 <<< >>> Purifying P... IDMP = 1.45e-03 <<< >>> Purifying P... IDMP = 4.34e-06 <<< >>> Purifying P... IDMP = 4.16e-11 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3300469189 -757.1422907807 -757.1422907807 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1422907807 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7967703752 DISPERSION CONTRIBUTION TO ENERGY: -0.2228700297 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142354, -0.021028, 0.486916} ANGS QM DIPOLE MOMENT: {26.755598, 11.312706, -2.974216} (|D| = 29.200776) DEBYE MM DIPOLE MOMENT: {9.602553, 28.926065, -21.629990} (|D| = 37.373557) DEBYE TOT DIPOLE MOMENT: {36.358152, 40.238771, -24.604206} (|D| = 59.552001) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3732192302 -761.3732192302 0.0051114653 2.51 2 -761.3734074431 -0.0001882130 0.0021851240 1.92 3 -761.3734310134 -0.0000235702 0.0010595449 1.81 4 -761.3734360609 -0.0000050475 0.0004000363 1.74 5 -761.3734367986 -0.0000007377 0.0001360843 1.67 6 -761.3734368911 -0.0000000925 0.0000673798 1.82 7 -761.3734369151 -0.0000000240 0.0000455139 1.56 8 -761.3734369251 -0.0000000100 0.0000263243 1.52 9 -761.3734369281 -0.0000000031 0.0000141828 1.45 10 -761.3734369293 -0.0000000012 0.0000047913 1.42 11 -761.3734369294 -0.0000000001 0.0000016667 1.32 12 -761.3734369294 -0.0000000000 0.0000007611 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3734369297 Singlet state 1 energy: -761.43322116934633 Singlet state 1 weight: 0.33333333333333 0.97682787902542 X56 X57 -0.19732759966899 X57 X58 0.04989116688101 X56 A57 B58 0.04989116688101 X56 B57 A58 -0.02855972363689 X56 X58 -0.02196310227664 A56 B57 X58 -0.02196310227664 B56 A57 X58 Singlet state 2 energy: -761.39637459418259 Singlet state 2 weight: 0.33333333333333 -0.69168799437416 X56 A57 B58 -0.69168799437416 X56 B57 A58 0.14371276485986 X56 X58 0.07026577364045 A56 X57 B58 0.07026577364045 B56 X57 A58 -0.06453787594583 X57 X58 0.05849797327256 X56 X57 -0.05010174594994 A56 B57 X58 -0.05010174594994 B56 A57 X58 Singlet state 3 energy: -761.29071502557508 Singlet state 3 weight: 0.33333333333333 0.62875202691785 A56 B57 X58 0.62875202691785 B56 A57 X58 0.26678809405262 X56 X58 0.25195751966649 A56 X57 B58 0.25195751966649 B56 X57 A58 -0.10374085357643 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43322117 2 singlet -761.39637459 0.03684658 1.00264616 1236.57004667 3 singlet -761.29071503 0.14250614 3.87778883 319.72917072 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.4534 8.4555 -2.0531 24.0804 2 10.5876 2.9454 3.9423 11.6754 3 11.3526 3.1523 4.8782 12.7521 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.5272 0.7683 -0.7332 1.8602 0.0850 1 -> 3 -0.8249 -0.3957 -0.0752 0.9180 0.0801 2 -> 3 1.4386 0.7085 0.0960 1.6065 0.1818 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5510 -0.5523 -0.5524 H 0.2093 0.2065 0.2064 C -0.3259 -0.3259 -0.3261 H 0.2470 0.2470 0.2470 H 0.1956 0.1954 0.1950 C 0.6898 0.6109 0.6115 N -0.8594 -0.8717 -0.8255 N -0.6897 -0.6961 -0.6987 C 0.8598 0.7171 0.6199 O -0.8851 -0.9348 -0.9215 C 0.1900 0.0913 0.3423 C -0.0059 -0.4165 -0.6169 H 0.2130 0.2208 0.2230 C -0.2731 0.1175 0.1038 C -0.2533 -0.2429 -0.2478 H 0.2369 0.2366 0.2366 C -0.1628 -0.1559 -0.1568 H 0.2186 0.2162 0.2141 C -0.3691 -0.2303 -0.2408 H 0.2303 0.2297 0.2293 C -0.3602 -0.2568 -0.2481 H 0.2137 0.2133 0.2129 C 0.5115 0.5810 0.5897 O -0.9220 -0.8385 -0.8341 H 0.2172 0.2171 0.2171 H 0.2240 0.2206 0.2197 H 0.2010 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0692 -0.0366 0.0330 0.0850 0.1307 1 -> 3 0.1317 0.0624 0.0231 0.1475 0.1018 2 -> 3 -0.1878 -0.0898 -0.0240 0.2096 0.2771 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0734 0.2171 -0.0153 0.2296 -0.3670 1 -> 3 0.0984 -0.1289 -0.0063 0.1623 0.0335 2 -> 3 -0.1141 0.2159 0.0014 0.2443 0.0191 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4868 1.2891 0.7611 -4.7712 -1.4001 0.5239 5.7814 1 -> 3 -1.0538 1.2660 0.8331 -2.1785 -0.4624 -0.5384 2.9422 2 -> 3 1.8755 -2.1931 -1.4006 3.9255 0.7718 1.0691 5.2380 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463409061 1.52 2 0.0219832820 1.45 3 0.0116260078 1.39 4 0.0029785487 1.34 5 0.0015426817 1.28 6 0.0004990352 1.20 7 0.0002099590 1.12 8 0.0000889534 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 71.36 sec ---------------------------- Energy calculation finished, energy: -7.613963746E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 4.1762E-04 Target: 1.0000E-06 converged? no Max step 3.4540E-02 Target: 1.8000E-03 converged? no RMS step 1.1763E-03 Target: 1.2000E-03 converged? yes Max grad 3.5278E-03 Target: 4.5000E-04 converged? no RMS grad 5.9192E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.9827E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 8 is 1.382e-02 DFTD Energy: -0.2226816 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.42e-02 <<< >>> Purifying P... IDMP = 2.11e-03 <<< >>> Purifying P... IDMP = 9.26e-06 <<< >>> Purifying P... IDMP = 1.90e-10 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3239628979 -757.1404486536 -757.1404486536 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1404486536 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7949282480 DISPERSION CONTRIBUTION TO ENERGY: -0.2226816087 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142359, -0.021024, 0.486910} ANGS QM DIPOLE MOMENT: {26.807034, 11.306976, -2.905276} (|D| = 29.238765) DEBYE MM DIPOLE MOMENT: {9.563180, 28.859186, -21.549734} (|D| = 37.265240) DEBYE TOT DIPOLE MOMENT: {36.370214, 40.166162, -24.455010} (|D| = 59.448806) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3728789804 -761.3728789804 0.0087899243 2.50 2 -761.3734058100 -0.0005268295 0.0031226269 2.09 3 -761.3734666864 -0.0000608764 0.0017421735 1.93 4 -761.3734824828 -0.0000157964 0.0005813630 1.84 5 -761.3734846044 -0.0000021216 0.0002074646 1.78 6 -761.3734849425 -0.0000003382 0.0000949187 1.70 7 -761.3734850062 -0.0000000637 0.0000490089 1.63 8 -761.3734850213 -0.0000000151 0.0000248901 1.56 9 -761.3734850253 -0.0000000040 0.0000145600 1.49 10 -761.3734850264 -0.0000000012 0.0000072105 1.44 11 -761.3734850266 -0.0000000002 0.0000037072 1.36 12 -761.3734850267 -0.0000000001 0.0000016641 1.31 13 -761.3734850267 -0.0000000000 0.0000006093 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3734850273 Singlet state 1 energy: -761.43274201888721 Singlet state 1 weight: 0.33333333333333 0.97641036850146 X56 X57 -0.19732143168006 X57 X58 0.05348126758361 X56 A57 B58 0.05348126758361 X56 B57 A58 -0.03072977915254 X56 X58 -0.02198320762113 A56 B57 X58 -0.02198320762113 B56 A57 X58 Singlet state 2 energy: -761.39627913392496 Singlet state 2 weight: 0.33333333333333 -0.69064336030060 X56 A57 B58 -0.69064336030060 X56 B57 A58 0.14795684835660 X56 X58 0.07131328140531 A56 X57 B58 0.07131328140531 B56 X57 A58 -0.06746224388121 X57 X58 0.06357714345094 X56 X57 -0.05180681924861 A56 B57 X58 -0.05180681924861 B56 A57 X58 Singlet state 3 energy: -761.29143392920219 Singlet state 3 weight: 0.33333333333333 0.62500216990140 A56 B57 X58 0.62500216990140 B56 A57 X58 0.27279433026076 X56 X58 0.25747702306369 A56 X57 B58 0.25747702306369 B56 X57 A58 -0.10579549727363 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43274202 2 singlet -761.39627913 0.03646288 0.99220542 1249.58217698 3 singlet -761.29143393 0.14130809 3.84518813 322.43993441 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.4102 8.4088 -1.9765 24.0174 2 10.7471 2.9993 3.9427 11.8339 3 11.5001 3.1993 4.9177 12.9101 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.5891 0.7941 -0.7668 1.9349 0.0910 1 -> 3 -0.8478 -0.4072 -0.0717 0.9432 0.0838 2 -> 3 1.4233 0.7023 0.0837 1.5894 0.1766 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5505 -0.5518 -0.5519 H 0.2095 0.2067 0.2067 C -0.3268 -0.3268 -0.3270 H 0.2491 0.2491 0.2491 H 0.1960 0.1958 0.1954 C 0.6865 0.6101 0.6123 N -0.8600 -0.8721 -0.8260 N -0.6838 -0.6905 -0.6937 C 0.8601 0.7162 0.6175 O -0.9007 -0.9496 -0.9342 C 0.1905 0.0965 0.3497 C -0.0044 -0.4093 -0.6178 H 0.2153 0.2229 0.2252 C -0.2727 0.1150 0.1023 C -0.2497 -0.2392 -0.2437 H 0.2366 0.2363 0.2364 C -0.1624 -0.1562 -0.1569 H 0.2199 0.2175 0.2153 C -0.3648 -0.2309 -0.2409 H 0.2316 0.2310 0.2306 C -0.3565 -0.2558 -0.2464 H 0.2157 0.2154 0.2150 C 0.5115 0.5801 0.5897 O -0.9327 -0.8497 -0.8447 H 0.2172 0.2172 0.2172 H 0.2240 0.2208 0.2200 H 0.2015 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0711 -0.0373 0.0341 0.0872 0.1392 1 -> 3 0.1342 0.0636 0.0228 0.1502 0.1065 2 -> 3 -0.1846 -0.0883 -0.0223 0.2058 0.2694 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0729 0.2203 -0.0161 0.2326 -0.3824 1 -> 3 0.0992 -0.1292 -0.0050 0.1629 0.0352 2 -> 3 -0.1104 0.2100 -0.0004 0.2372 0.0176 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.5594 1.3343 0.7775 -4.9590 -1.4223 0.5536 5.9880 1 -> 3 -1.0878 1.3246 0.8727 -2.2545 -0.4754 -0.5807 3.0570 2 -> 3 1.8613 -2.2069 -1.4114 3.9052 0.7621 1.1027 5.2320 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0464189168 1.52 2 0.0219287569 1.43 3 0.0116658284 1.37 4 0.0030258569 1.33 5 0.0016022256 1.26 6 0.0005040323 1.22 7 0.0002039581 1.14 8 0.0000873052 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 73.63 sec ---------------------------- Energy calculation finished, energy: -7.613962791E+02 Converting Cartesians to HDLC Testing convergence in cycle 9 Energy 9.5460E-05 Target: 1.0000E-06 converged? no Max step 4.2915E-02 Target: 1.8000E-03 converged? no RMS step 1.4745E-03 Target: 1.2000E-03 converged? no Max grad 8.9234E-03 Target: 4.5000E-04 converged? no RMS grad 1.3773E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.7002E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 9 is 3.790e-03 **** resetting density **** DFTD Energy: -0.2228562 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.07e-14 <<< 1 0.3291780120 -757.1425224113 -757.1425224113 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1425224113 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7970020057 DISPERSION CONTRIBUTION TO ENERGY: -0.2228561651 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142358, -0.021024, 0.486912} ANGS QM DIPOLE MOMENT: {26.369545, 11.149958, -2.756140} (|D| = 28.762316) DEBYE MM DIPOLE MOMENT: {9.576825, 28.887471, -21.571451} (|D| = 37.303204) DEBYE TOT DIPOLE MOMENT: {35.946370, 40.037429, -24.327590} (|D| = 59.050562) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3736595396 -761.3736595396 0.0054293201 2.42 2 -761.3738081493 -0.0001486097 0.0023641300 1.92 3 -761.3738234983 -0.0000153490 0.0013416932 1.84 4 -761.3738282760 -0.0000047777 0.0002818083 1.76 5 -761.3738287612 -0.0000004852 0.0001200803 1.66 6 -761.3738288640 -0.0000001029 0.0000634246 1.60 7 -761.3738288857 -0.0000000217 0.0000202529 1.52 8 -761.3738288906 -0.0000000050 0.0000140676 1.46 9 -761.3738288919 -0.0000000013 0.0000061870 1.39 10 -761.3738288925 -0.0000000006 0.0000030348 1.35 11 -761.3738288926 -0.0000000001 0.0000014846 1.29 12 -761.3738288926 0.0000000000 0.0000005503 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3738288921 Singlet state 1 energy: -761.43342240080972 Singlet state 1 weight: 0.33333333333333 0.97667605844958 X56 X57 -0.19705040618095 X57 X58 0.05161777170254 X56 A57 B58 0.05161777170254 X56 B57 A58 -0.02984099714548 X56 X58 -0.02208066457992 A56 B57 X58 -0.02208066457992 B56 A57 X58 Singlet state 2 energy: -761.39666472621593 Singlet state 2 weight: 0.33333333333333 -0.69105117024680 X56 A57 B58 -0.69105117024680 X56 B57 A58 0.14649191199500 X56 X58 0.07116459962743 A56 X57 B58 0.07116459962743 B56 X57 A58 -0.06617360625785 X57 X58 0.06093530486618 X56 X57 -0.05106770944803 A56 B57 X58 -0.05106770944803 B56 A57 X58 Singlet state 3 energy: -761.29139954932498 Singlet state 3 weight: 0.33333333333333 0.62609879946863 A56 B57 X58 0.62609879946863 B56 A57 X58 0.27111929892656 X56 X58 0.25583656236160 A56 X57 B58 0.25583656236160 B56 X57 A58 -0.10521167364834 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43342240 2 singlet -761.39666473 0.03675767 1.00022705 1239.56076312 3 singlet -761.29139955 0.14202285 3.86463778 320.81718325 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.4135 8.4155 -2.0342 24.0276 2 10.6787 2.9731 3.9092 11.7540 3 11.4312 3.1723 4.8655 12.8222 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.5616 0.7823 -0.7514 1.9013 0.0886 1 -> 3 -0.8393 -0.4027 -0.0742 0.9339 0.0826 2 -> 3 1.4290 0.7042 0.0904 1.5957 0.1787 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5521 -0.5522 H 0.2094 0.2066 0.2065 C -0.3263 -0.3262 -0.3264 H 0.2477 0.2477 0.2477 H 0.1957 0.1955 0.1951 C 0.6887 0.6111 0.6122 N -0.8604 -0.8726 -0.8264 N -0.6883 -0.6948 -0.6975 C 0.8598 0.7171 0.6194 O -0.8899 -0.9391 -0.9252 C 0.1898 0.0933 0.3450 C -0.0056 -0.4131 -0.6168 H 0.2138 0.2215 0.2237 C -0.2732 0.1166 0.1033 C -0.2509 -0.2405 -0.2452 H 0.2363 0.2360 0.2361 C -0.1625 -0.1559 -0.1567 H 0.2193 0.2169 0.2147 C -0.3670 -0.2312 -0.2415 H 0.2310 0.2304 0.2300 C -0.3588 -0.2569 -0.2477 H 0.2145 0.2143 0.2138 C 0.5117 0.5804 0.5895 O -0.9265 -0.8436 -0.8389 H 0.2172 0.2172 0.2172 H 0.2240 0.2207 0.2199 H 0.2011 0.2008 0.2006 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0706 -0.0371 0.0337 0.0866 0.1359 1 -> 3 0.1336 0.0633 0.0230 0.1496 0.1050 2 -> 3 -0.1861 -0.0890 -0.0231 0.2076 0.2729 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0727 0.2196 -0.0157 0.2319 -0.3757 1 -> 3 0.0994 -0.1303 -0.0053 0.1640 0.0345 2 -> 3 -0.1125 0.2136 0.0001 0.2414 0.0183 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.5267 1.3121 0.7699 -4.8715 -1.4128 0.5407 5.8923 1 -> 3 -1.0718 1.2981 0.8555 -2.2244 -0.4685 -0.5583 3.0075 2 -> 3 1.8607 -2.1943 -1.4036 3.9101 0.7618 1.0804 5.2234 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463747337 1.51 2 0.0219484149 1.43 3 0.0116476093 1.37 4 0.0030030037 1.32 5 0.0015735002 1.25 6 0.0004998534 1.22 7 0.0002069623 1.13 8 0.0000874634 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 71.29 sec ---------------------------- Energy calculation finished, energy: -7.613966647E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 3.8559E-04 Target: 1.0000E-06 converged? no Max step 1.7274E-02 Target: 1.8000E-03 converged? no RMS step 4.2390E-04 Target: 1.2000E-03 converged? yes Max grad 1.2858E-03 Target: 4.5000E-04 converged? no RMS grad 3.5724E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.3262E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 10 is 1.526e-03 DFTD Energy: -0.2228952 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.46e-03 <<< >>> Purifying P... IDMP = 2.67e-06 <<< >>> Purifying P... IDMP = 2.07e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3303646781 -757.1419900045 -757.1419900045 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1419900045 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7964695989 DISPERSION CONTRIBUTION TO ENERGY: -0.2228951810 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142358, -0.021024, 0.486912} ANGS QM DIPOLE MOMENT: {26.369317, 11.131210, -2.772190} (|D| = 28.756387) DEBYE MM DIPOLE MOMENT: {9.578243, 28.891314, -21.566572} (|D| = 37.303724) DEBYE TOT DIPOLE MOMENT: {35.947560, 40.022525, -24.338762} (|D| = 59.045786) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738729278 -761.3738729278 0.0013055442 2.42 2 -761.3738822137 -0.0000092860 0.0004206155 1.81 3 -761.3738831550 -0.0000009413 0.0002359854 1.70 4 -761.3738833752 -0.0000002202 0.0000542562 1.63 5 -761.3738834052 -0.0000000300 0.0000286515 1.57 6 -761.3738834110 -0.0000000058 0.0000143203 1.50 7 -761.3738834124 -0.0000000014 0.0000066604 1.44 8 -761.3738834127 -0.0000000003 0.0000037231 1.38 9 -761.3738834127 0.0000000000 0.0000018863 1.31 10 -761.3738834127 0.0000000000 0.0000008298 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3738834127 Singlet state 1 energy: -761.43349428905265 Singlet state 1 weight: 0.33333333333333 0.97669483642921 X56 X57 -0.19704912690027 X57 X58 0.05148617115131 X56 A57 B58 0.05148617115131 X56 B57 A58 -0.02970570113962 X56 X58 -0.02202338586769 A56 B57 X58 -0.02202338586769 B56 A57 X58 Singlet state 2 energy: -761.39674227375690 Singlet state 2 weight: 0.33333333333333 -0.69112757884800 X56 A57 B58 -0.69112757884800 X56 B57 A58 0.14622076164780 X56 X58 0.07097359091046 A56 X57 B58 0.07097359091046 B56 X57 A58 -0.06601866608514 X57 X58 0.06075192717681 X56 X57 -0.05089728005368 A56 B57 X58 -0.05089728005368 B56 A57 X58 Singlet state 3 energy: -761.29141367528405 Singlet state 3 weight: 0.33333333333333 0.62653940631612 A56 B57 X58 0.62653940631612 B56 A57 X58 0.27037347399514 X56 X58 0.25522622566000 A56 X57 B58 0.25522622566000 B56 X57 A58 -0.10490779468811 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43349429 2 singlet -761.39674227 0.03675202 1.00007305 1239.75163820 3 singlet -761.29141368 0.14208061 3.86620957 320.68675635 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.4120 8.4048 -2.0436 24.0232 2 10.6696 2.9609 3.9012 11.7399 3 11.4206 3.1594 4.8566 12.8062 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.5578 0.7802 -0.7490 1.8964 0.0881 1 -> 3 -0.8375 -0.4017 -0.0743 0.9319 0.0823 2 -> 3 1.4305 0.7048 0.0911 1.5973 0.1792 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5521 -0.5522 H 0.2094 0.2066 0.2065 C -0.3262 -0.3262 -0.3264 H 0.2474 0.2474 0.2474 H 0.1956 0.1954 0.1951 C 0.6890 0.6113 0.6123 N -0.8606 -0.8727 -0.8266 N -0.6891 -0.6955 -0.6983 C 0.8597 0.7172 0.6197 O -0.8879 -0.9371 -0.9235 C 0.1896 0.0927 0.3442 C -0.0057 -0.4136 -0.6169 H 0.2134 0.2212 0.2234 C -0.2730 0.1172 0.1039 C -0.2513 -0.2410 -0.2458 H 0.2360 0.2358 0.2358 C -0.1626 -0.1559 -0.1567 H 0.2191 0.2167 0.2145 C -0.3668 -0.2309 -0.2412 H 0.2310 0.2304 0.2301 C -0.3593 -0.2571 -0.2479 H 0.2144 0.2141 0.2136 C 0.5117 0.5803 0.5894 O -0.9256 -0.8427 -0.8380 H 0.2172 0.2172 0.2172 H 0.2241 0.2207 0.2199 H 0.2010 0.2007 0.2005 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0704 -0.0370 0.0336 0.0864 0.1353 1 -> 3 0.1333 0.0632 0.0230 0.1493 0.1046 2 -> 3 -0.1864 -0.0891 -0.0232 0.2079 0.2736 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0728 0.2194 -0.0158 0.2317 -0.3749 1 -> 3 0.0994 -0.1305 -0.0052 0.1641 0.0345 2 -> 3 -0.1129 0.2144 -0.0001 0.2423 0.0185 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.5219 1.3080 0.7684 -4.8596 -1.4112 0.5389 5.8787 1 -> 3 -1.0674 1.2931 0.8528 -2.2189 -0.4662 -0.5546 2.9979 2 -> 3 1.8588 -2.1929 -1.4038 3.9122 0.7602 1.0774 5.2229 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463606786 1.53 2 0.0219255631 1.45 3 0.0116194179 1.39 4 0.0029967495 1.32 5 0.0015686253 1.25 6 0.0004977209 1.23 7 0.0002067829 1.15 8 0.0000870817 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.11 sec ---------------------------- Energy calculation finished, energy: -7.613967423E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 7.7548E-05 Target: 1.0000E-06 converged? no Max step 5.8883E-03 Target: 1.8000E-03 converged? no RMS step 1.7299E-04 Target: 1.2000E-03 converged? yes Max grad 9.8953E-04 Target: 4.5000E-04 converged? no RMS grad 2.5580E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.1235E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 11 is 5.151e-03 DFTD Energy: -0.2229326 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.53e-03 <<< >>> Purifying P... IDMP = 2.63e-05 <<< >>> Purifying P... IDMP = 1.65e-09 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3320668238 -757.1411869272 -757.1411869272 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1411869272 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7956665216 DISPERSION CONTRIBUTION TO ENERGY: -0.2229326345 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142357, -0.021023, 0.486909} ANGS QM DIPOLE MOMENT: {26.379840, 11.090591, -2.789284} (|D| = 28.751997) DEBYE MM DIPOLE MOMENT: {9.573671, 28.894254, -21.543834} (|D| = 37.291687) DEBYE TOT DIPOLE MOMENT: {35.953511, 39.984846, -24.333118} (|D| = 59.021551) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738929163 -761.3738929163 0.0030046717 2.41 2 -761.3739405747 -0.0000476584 0.0009348464 1.92 3 -761.3739461234 -0.0000055486 0.0004187336 1.78 4 -761.3739472445 -0.0000011211 0.0001895923 1.72 5 -761.3739474189 -0.0000001744 0.0000948157 1.65 6 -761.3739474433 -0.0000000244 0.0000467511 1.57 7 -761.3739474483 -0.0000000050 0.0000228781 1.50 8 -761.3739474494 -0.0000000011 0.0000092908 1.43 9 -761.3739474496 -0.0000000002 0.0000032597 1.36 10 -761.3739474497 -0.0000000001 0.0000009484 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3739474497 Singlet state 1 energy: -761.43349984612655 Singlet state 1 weight: 0.33333333333333 0.97666557518090 X56 X57 -0.19724949809457 X57 X58 0.05155560427466 X56 A57 B58 0.05155560427466 X56 B57 A58 -0.02936498202215 X56 X58 -0.02174857533221 A56 B57 X58 -0.02174857533221 B56 A57 X58 Singlet state 2 energy: -761.39688160456137 Singlet state 2 weight: 0.33333333333333 -0.69134055904787 X56 A57 B58 -0.69134055904787 X56 B57 A58 0.14533258411137 X56 X58 0.07019912771868 A56 X57 B58 0.07019912771868 B56 X57 A58 -0.06573101862268 X57 X58 0.06085586361428 X56 X57 -0.05047308597623 A56 B57 X58 -0.05047308597623 B56 A57 X58 Singlet state 3 energy: -761.29146089833375 Singlet state 3 weight: 0.33333333333333 0.62809660932714 A56 B57 X58 0.62809660932714 B56 A57 X58 0.26757612367367 X56 X58 0.25313397541195 A56 X57 B58 0.25313397541195 B56 X57 A58 -0.10382619301871 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43349985 2 singlet -761.39688160 0.03661824 0.99643289 1244.28069788 3 singlet -761.29146090 0.14203895 3.86507578 320.78082722 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.4249 8.3823 -2.0522 24.0281 2 10.6538 2.9339 3.9006 11.7186 3 11.4029 3.1316 4.8567 12.7836 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.5511 0.7755 -0.7447 1.8873 0.0870 1 -> 3 -0.8326 -0.3991 -0.0738 0.9262 0.0812 2 -> 3 1.4350 0.7065 0.0917 1.6021 0.1804 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5507 -0.5521 -0.5522 H 0.2094 0.2066 0.2065 C -0.3263 -0.3262 -0.3264 H 0.2472 0.2472 0.2472 H 0.1956 0.1954 0.1950 C 0.6892 0.6113 0.6123 N -0.8608 -0.8729 -0.8269 N -0.6898 -0.6962 -0.6989 C 0.8596 0.7172 0.6200 O -0.8861 -0.9355 -0.9221 C 0.1897 0.0922 0.3437 C -0.0056 -0.4142 -0.6175 H 0.2131 0.2208 0.2230 C -0.2719 0.1188 0.1058 C -0.2524 -0.2423 -0.2472 H 0.2357 0.2355 0.2355 C -0.1631 -0.1561 -0.1569 H 0.2188 0.2163 0.2140 C -0.3659 -0.2301 -0.2402 H 0.2312 0.2306 0.2303 C -0.3601 -0.2573 -0.2481 H 0.2144 0.2141 0.2136 C 0.5116 0.5802 0.5892 O -0.9250 -0.8419 -0.8373 H 0.2172 0.2172 0.2172 H 0.2241 0.2208 0.2199 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0699 -0.0367 0.0332 0.0856 0.1336 1 -> 3 0.1325 0.0627 0.0228 0.1484 0.1033 2 -> 3 -0.1871 -0.0893 -0.0234 0.2086 0.2752 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0732 0.2182 -0.0160 0.2307 -0.3730 1 -> 3 0.0990 -0.1300 -0.0045 0.1635 0.0342 2 -> 3 -0.1134 0.2155 -0.0010 0.2435 0.0189 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.5129 1.3008 0.7658 -4.8416 -1.4068 0.5356 5.8566 1 -> 3 -1.0565 1.2815 0.8475 -2.2071 -0.4602 -0.5487 2.9767 2 -> 3 1.8566 -2.1936 -1.4085 3.9250 0.7571 1.0765 5.2327 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463314424 1.52 2 0.0218622857 1.44 3 0.0115398092 1.39 4 0.0029829757 1.34 5 0.0015610119 1.27 6 0.0004932090 1.44 7 0.0002057842 1.15 8 0.0000863309 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.90 sec ---------------------------- Energy calculation finished, energy: -7.613968816E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 1.3933E-04 Target: 1.0000E-06 converged? no Max step 1.7806E-02 Target: 1.8000E-03 converged? no RMS step 6.0411E-04 Target: 1.2000E-03 converged? yes Max grad 1.5836E-03 Target: 4.5000E-04 converged? no RMS grad 3.0879E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.1669E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 12 is 5.613e-03 DFTD Energy: -0.2228841 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.92e-03 <<< >>> Purifying P... IDMP = 7.18e-05 <<< >>> Purifying P... IDMP = 1.03e-08 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3332242074 -757.1413079110 -757.1413079110 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1413079110 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957875054 DISPERSION CONTRIBUTION TO ENERGY: -0.2228840647 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142356, -0.021024, 0.486907} ANGS QM DIPOLE MOMENT: {26.393023, 11.071835, -2.790174} (|D| = 28.756951) DEBYE MM DIPOLE MOMENT: {9.564021, 28.905984, -21.540658} (|D| = 37.296465) DEBYE TOT DIPOLE MOMENT: {35.957043, 39.977818, -24.330832} (|D| = 59.018000) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738899016 -761.3738899016 0.0023133094 2.41 2 -761.3739365107 -0.0000466091 0.0009776432 1.90 3 -761.3739426634 -0.0000061527 0.0004877144 1.78 4 -761.3739440478 -0.0000013844 0.0002043812 1.75 5 -761.3739442034 -0.0000001556 0.0001102596 1.65 6 -761.3739442309 -0.0000000275 0.0000520388 1.58 7 -761.3739442365 -0.0000000056 0.0000238970 1.51 8 -761.3739442378 -0.0000000012 0.0000090901 1.44 9 -761.3739442380 -0.0000000002 0.0000028314 1.37 10 -761.3739442379 0.0000000000 0.0000007993 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3739442382 Singlet state 1 energy: -761.43335622964810 Singlet state 1 weight: 0.33333333333333 0.97658836136905 X56 X57 -0.19770789822302 X57 X58 0.05171401634039 X56 A57 B58 0.05171401634039 X56 B57 A58 -0.02883873166111 X56 X58 -0.02129132617367 A56 B57 X58 -0.02129132617367 B56 A57 X58 Singlet state 2 energy: -761.39700179447277 Singlet state 2 weight: 0.33333333333333 -0.69167128484405 X56 A57 B58 -0.69167128484405 X56 B57 A58 0.14389504792409 X56 X58 0.06890533640349 A56 X57 B58 0.06890533640349 B56 X57 A58 -0.06531603486612 X57 X58 0.06110691887588 X56 X57 -0.04989865685762 A56 B57 X58 -0.04989865685762 B56 A57 X58 Singlet state 3 energy: -761.29147469050417 Singlet state 3 weight: 0.33333333333333 0.63053891912538 A56 B57 X58 0.63053891912538 B56 A57 X58 0.26309914631547 X56 X58 0.24981804675399 A56 X57 B58 0.24981804675399 B56 X57 A58 -0.10207359886959 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43335623 2 singlet -761.39700179 0.03635444 0.98925435 1253.30983552 3 singlet -761.29147469 0.14188154 3.86079248 321.13671338 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.4492 8.3757 -2.0550 24.0487 2 10.6338 2.9192 3.9130 11.7009 3 11.3884 3.1189 4.8701 12.7726 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.5411 0.7685 -0.7387 1.8738 0.0851 1 -> 3 -0.8247 -0.3947 -0.0725 0.9172 0.0796 2 -> 3 1.4419 0.7088 0.0915 1.6093 0.1822 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5507 -0.5521 -0.5522 H 0.2093 0.2065 0.2064 C -0.3262 -0.3261 -0.3263 H 0.2472 0.2472 0.2472 H 0.1957 0.1954 0.1951 C 0.6894 0.6113 0.6124 N -0.8609 -0.8730 -0.8273 N -0.6899 -0.6963 -0.6990 C 0.8596 0.7170 0.6200 O -0.8860 -0.9356 -0.9222 C 0.1899 0.0916 0.3438 C -0.0049 -0.4142 -0.6186 H 0.2128 0.2205 0.2228 C -0.2715 0.1201 0.1076 C -0.2529 -0.2429 -0.2480 H 0.2358 0.2356 0.2357 C -0.1636 -0.1562 -0.1571 H 0.2184 0.2159 0.2135 C -0.3655 -0.2295 -0.2394 H 0.2311 0.2306 0.2302 C -0.3604 -0.2573 -0.2481 H 0.2148 0.2146 0.2141 C 0.5114 0.5804 0.5893 O -0.9250 -0.8418 -0.8372 H 0.2172 0.2171 0.2171 H 0.2241 0.2208 0.2199 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0690 -0.0361 0.0326 0.0844 0.1307 1 -> 3 0.1311 0.0620 0.0225 0.1467 0.1012 2 -> 3 -0.1879 -0.0896 -0.0235 0.2095 0.2773 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0746 0.2160 -0.0161 0.2290 -0.3706 1 -> 3 0.0981 -0.1289 -0.0040 0.1620 0.0338 2 -> 3 -0.1137 0.2166 -0.0017 0.2447 0.0191 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4981 1.2887 0.7611 -4.8151 -1.3987 0.5322 5.8228 1 -> 3 -1.0416 1.2670 0.8397 -2.1871 -0.4526 -0.5419 2.9457 2 -> 3 1.8567 -2.2001 -1.4165 3.9422 0.7552 1.0786 5.2506 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463063596 1.58 2 0.0217837670 1.45 3 0.0114320034 1.39 4 0.0029684141 1.34 5 0.0015549019 1.27 6 0.0004875649 1.23 7 0.0002035135 1.15 8 0.0000851729 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.35 sec ---------------------------- Energy calculation finished, energy: -7.613970018E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 1.2019E-04 Target: 1.0000E-06 converged? no Max step 2.3188E-02 Target: 1.8000E-03 converged? no RMS step 6.8171E-04 Target: 1.2000E-03 converged? yes Max grad 1.4944E-03 Target: 4.5000E-04 converged? no RMS grad 2.9838E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.0312E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 13 is 1.231e-02 DFTD Energy: -0.2230702 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.39e-02 <<< >>> Purifying P... IDMP = 2.98e-04 <<< >>> Purifying P... IDMP = 1.67e-07 <<< >>> Purifying P... IDMP = 2.11e-15 <<< 1 0.3241605753 -757.1410480302 -757.1410480302 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1410480302 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7955276246 DISPERSION CONTRIBUTION TO ENERGY: -0.2230702451 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142353, -0.021026, 0.486904} ANGS QM DIPOLE MOMENT: {26.476469, 11.059135, -2.761985} (|D| = 28.825968) DEBYE MM DIPOLE MOMENT: {9.551899, 28.928769, -21.577822} (|D| = 37.332491) DEBYE TOT DIPOLE MOMENT: {36.028369, 39.987904, -24.339807} (|D| = 59.072007) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3734347693 -761.3734347693 0.0047172276 2.42 2 -761.3737141153 -0.0002793460 0.0022219149 2.00 3 -761.3737497472 -0.0000356319 0.0012484365 1.89 4 -761.3737578945 -0.0000081473 0.0006033433 1.84 5 -761.3737592369 -0.0000013424 0.0002956282 1.77 6 -761.3737595401 -0.0000003032 0.0001492931 1.75 7 -761.3737596417 -0.0000001016 0.0000589287 1.64 8 -761.3737596692 -0.0000000275 0.0000213653 1.57 9 -761.3737596760 -0.0000000068 0.0000145062 1.50 10 -761.3737596777 -0.0000000017 0.0000052189 1.44 11 -761.3737596781 -0.0000000004 0.0000030825 1.36 12 -761.3737596781 -0.0000000001 0.0000011329 1.29 13 -761.3737596782 -0.0000000000 0.0000005799 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3737596779 Singlet state 1 energy: -761.43298923311750 Singlet state 1 weight: 0.33333333333333 0.97654181273190 X56 X57 -0.19869438171074 X57 X58 0.05075569894802 X56 A57 B58 0.05075569894802 X56 B57 A58 -0.02660983821013 X56 X58 -0.02039580783454 A56 B57 X58 -0.02039580783454 B56 A57 X58 Singlet state 2 energy: -761.39707498835708 Singlet state 2 weight: 0.33333333333333 -0.69287018943930 X56 A57 B58 -0.69287018943930 X56 B57 A58 0.13807930362538 X56 X58 0.06623914099716 A56 X57 B58 0.06623914099716 B56 X57 A58 -0.06295268728796 X57 X58 0.05965935093306 X56 X57 -0.04742562858000 A56 B57 X58 -0.04742562858000 B56 A57 X58 Singlet state 3 energy: -761.29121481212042 Singlet state 3 weight: 0.33333333333333 0.63753188660535 A56 B57 X58 0.63753188660535 B56 A57 X58 0.24970082451015 X56 X58 0.23980387454379 A56 X57 B58 0.23980387454379 B56 X57 A58 -0.09758649686116 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43298923 2 singlet -761.39707499 0.03591424 0.97727616 1268.67128834 3 singlet -761.29121481 0.14177442 3.85787764 321.37934932 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6568 8.4212 -2.0836 24.2609 2 10.5777 2.8981 3.9801 11.6674 3 11.3276 3.0893 4.9230 12.7316 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4934 0.7382 -0.7118 1.8115 0.0786 1 -> 3 -0.8002 -0.3808 -0.0682 0.8888 0.0747 2 -> 3 1.4667 0.7165 0.0936 1.6350 0.1887 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5513 -0.5527 -0.5528 H 0.2098 0.2069 0.2068 C -0.3265 -0.3265 -0.3267 H 0.2472 0.2472 0.2472 H 0.1957 0.1954 0.1951 C 0.6908 0.6100 0.6103 N -0.8649 -0.8776 -0.8304 N -0.6884 -0.6949 -0.6973 C 0.8615 0.7167 0.6184 O -0.8880 -0.9383 -0.9252 C 0.1949 0.0962 0.3462 C -0.0031 -0.4172 -0.6171 H 0.2125 0.2204 0.2226 C -0.2694 0.1237 0.1116 C -0.2540 -0.2434 -0.2488 H 0.2357 0.2355 0.2356 C -0.1654 -0.1570 -0.1583 H 0.2177 0.2151 0.2128 C -0.3666 -0.2276 -0.2372 H 0.2317 0.2311 0.2307 C -0.3599 -0.2561 -0.2474 H 0.2162 0.2159 0.2154 C 0.5094 0.5808 0.5891 O -0.9287 -0.8431 -0.8387 H 0.2176 0.2176 0.2176 H 0.2246 0.2211 0.2202 H 0.2009 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0660 -0.0343 0.0310 0.0805 0.1204 1 -> 3 0.1268 0.0595 0.0215 0.1417 0.0944 2 -> 3 -0.1909 -0.0903 -0.0241 0.2125 0.2845 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0792 0.2068 -0.0153 0.2220 -0.3564 1 -> 3 0.0937 -0.1239 -0.0033 0.1554 0.0313 2 -> 3 -0.1133 0.2174 -0.0027 0.2451 0.0195 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4203 1.2634 0.7466 -4.6848 -1.3520 0.5093 5.6609 1 -> 3 -0.9985 1.2085 0.8044 -2.1280 -0.4321 -0.5294 2.8460 2 -> 3 1.8796 -2.2127 -1.4322 4.0414 0.7633 1.1020 5.3488 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0461812210 1.52 2 0.0217398905 1.45 3 0.0112898701 1.38 4 0.0029275734 1.34 5 0.0015161450 1.27 6 0.0004876776 1.23 7 0.0002094825 1.14 8 0.0000879625 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 73.90 sec ---------------------------- Energy calculation finished, energy: -7.613970750E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 7.3194E-05 Target: 1.0000E-06 converged? no Max step 5.6643E-02 Target: 1.8000E-03 converged? no RMS step 1.5105E-03 Target: 1.2000E-03 converged? no Max grad 3.5656E-03 Target: 4.5000E-04 converged? no RMS grad 7.3835E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.1655E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 14 is 3.838e-03 DFTD Energy: -0.2228061 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.44e-02 <<< >>> Purifying P... IDMP = 3.61e-04 <<< >>> Purifying P... IDMP = 2.52e-07 <<< >>> Purifying P... IDMP = 3.77e-15 <<< 1 0.3321738496 -757.1397508138 -757.1397508138 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1397508138 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7942304082 DISPERSION CONTRIBUTION TO ENERGY: -0.2228061451 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142352, -0.021028, 0.486905} ANGS QM DIPOLE MOMENT: {26.438765, 11.053116, -2.764677} (|D| = 28.789288) DEBYE MM DIPOLE MOMENT: {9.544358, 28.940423, -21.600338} (|D| = 37.352610) DEBYE TOT DIPOLE MOMENT: {35.983122, 39.993540, -24.365015} (|D| = 59.058634) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3736921175 -761.3736921175 0.0019294267 2.41 2 -761.3737615379 -0.0000694204 0.0012322261 1.94 3 -761.3737691731 -0.0000076353 0.0004120112 1.83 4 -761.3737712637 -0.0000020905 0.0003074036 1.77 5 -761.3737717993 -0.0000005356 0.0001419609 1.77 6 -761.3737720322 -0.0000002330 0.0000940020 1.68 7 -761.3737721316 -0.0000000994 0.0000482257 1.64 8 -761.3737721560 -0.0000000244 0.0000246597 1.56 9 -761.3737721619 -0.0000000059 0.0000093678 1.52 10 -761.3737721628 -0.0000000009 0.0000034506 1.43 11 -761.3737721629 -0.0000000001 0.0000012438 1.34 12 -761.3737721630 -0.0000000000 0.0000005630 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3737721630 Singlet state 1 energy: -761.43286285249076 Singlet state 1 weight: 0.33333333333333 0.97643032204941 X56 X57 -0.19948730307050 X57 X58 0.05085669664018 X56 A57 B58 0.05085669664018 X56 B57 A58 -0.02646722616535 X56 X58 Singlet state 2 energy: -761.39721979613262 Singlet state 2 weight: 0.33333333333333 -0.69303112852446 X56 A57 B58 -0.69303112852446 X56 B57 A58 0.13774651256357 X56 X58 0.06437476038642 A56 X57 B58 0.06437476038642 B56 X57 A58 -0.06302880216280 X57 X58 0.06003499784028 X56 X57 -0.04783595745582 A56 B57 X58 -0.04783595745582 B56 A57 X58 Singlet state 3 energy: -761.29123384038974 Singlet state 3 weight: 0.33333333333333 0.63908449039271 A56 B57 X58 0.63908449039271 B56 A57 X58 0.24640587642698 X56 X58 0.23780837333857 A56 X57 B58 0.23780837333857 B56 X57 A58 -0.09564895149504 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43286285 2 singlet -761.39721980 0.03564306 0.96989675 1278.32391005 3 singlet -761.29123384 0.14162901 3.85392087 321.70930584 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.5966 8.4032 -2.0808 24.1981 2 10.5505 2.8952 3.9769 11.6409 3 11.3530 3.1125 4.9193 12.7584 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4899 0.7358 -0.7109 1.8074 0.0776 1 -> 3 -0.7928 -0.3765 -0.0678 0.8803 0.0732 2 -> 3 1.4679 0.7159 0.0917 1.6358 0.1891 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5504 -0.5517 -0.5518 H 0.2092 0.2064 0.2063 C -0.3260 -0.3260 -0.3262 H 0.2471 0.2471 0.2471 H 0.1957 0.1955 0.1951 C 0.6896 0.6103 0.6121 N -0.8612 -0.8733 -0.8287 N -0.6890 -0.6954 -0.6983 C 0.8605 0.7160 0.6199 O -0.8876 -0.9381 -0.9242 C 0.1913 0.0900 0.3446 C -0.0005 -0.4141 -0.6210 H 0.2122 0.2200 0.2223 C -0.2715 0.1232 0.1117 C -0.2527 -0.2421 -0.2478 H 0.2359 0.2357 0.2358 C -0.1651 -0.1565 -0.1580 H 0.2175 0.2150 0.2127 C -0.3664 -0.2284 -0.2377 H 0.2313 0.2307 0.2303 C -0.3607 -0.2568 -0.2480 H 0.2162 0.2160 0.2155 C 0.5097 0.5809 0.5891 O -0.9272 -0.8426 -0.8381 H 0.2171 0.2171 0.2171 H 0.2241 0.2206 0.2198 H 0.2009 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0655 -0.0340 0.0306 0.0799 0.1193 1 -> 3 0.1257 0.0589 0.0213 0.1405 0.0929 2 -> 3 -0.1914 -0.0903 -0.0240 0.2130 0.2853 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0805 0.2063 -0.0159 0.2220 -0.3581 1 -> 3 0.0941 -0.1240 -0.0035 0.1557 0.0315 2 -> 3 -0.1143 0.2202 -0.0026 0.2481 0.0192 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4186 1.2443 0.7401 -4.6808 -1.3520 0.5110 5.6519 1 -> 3 -0.9866 1.2106 0.8035 -2.1041 -0.4261 -0.5174 2.8215 2 -> 3 1.8652 -2.2282 -1.4390 4.0124 0.7540 1.0893 5.3262 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463153728 1.52 2 0.0216497657 1.44 3 0.0111661366 1.38 4 0.0029328286 1.33 5 0.0015338884 1.26 6 0.0004765273 1.23 7 0.0001994467 1.14 8 0.0000837037 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 72.20 sec ---------------------------- Energy calculation finished, energy: -7.613972198E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 1.4481E-04 Target: 1.0000E-06 converged? no Max step 1.6014E-02 Target: 1.8000E-03 converged? no RMS step 4.5850E-04 Target: 1.2000E-03 converged? yes Max grad 7.8634E-04 Target: 4.5000E-04 converged? no RMS grad 2.2298E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.8484E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 15 is 1.606e-03 DFTD Energy: -0.2228056 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.34e-02 <<< >>> Purifying P... IDMP = 3.17e-04 <<< >>> Purifying P... IDMP = 1.96e-07 <<< >>> Purifying P... IDMP = 2.11e-15 <<< 1 0.3311868906 -757.1402148186 -757.1402148186 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1402148186 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7946944131 DISPERSION CONTRIBUTION TO ENERGY: -0.2228055998 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142352, -0.021028, 0.486905} ANGS QM DIPOLE MOMENT: {26.436916, 11.068828, -2.759953} (|D| = 28.793173) DEBYE MM DIPOLE MOMENT: {9.546698, 28.937032, -21.606468} (|D| = 37.354126) DEBYE TOT DIPOLE MOMENT: {35.983614, 40.005860, -24.366421} (|D| = 59.067857) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738236708 -761.3738236708 0.0009268963 2.42 2 -761.3738294031 -0.0000057323 0.0002925365 1.82 3 -761.3738300561 -0.0000006530 0.0001279654 1.69 4 -761.3738301954 -0.0000001393 0.0000762517 1.63 5 -761.3738302213 -0.0000000259 0.0000278430 1.63 6 -761.3738302271 -0.0000000059 0.0000151349 1.50 7 -761.3738302292 -0.0000000020 0.0000066055 1.46 8 -761.3738302296 -0.0000000005 0.0000040964 1.40 9 -761.3738302298 -0.0000000002 0.0000017382 1.34 10 -761.3738302298 0.0000000001 0.0000009827 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3738302302 Singlet state 1 energy: -761.43289681793476 Singlet state 1 weight: 0.33333333333333 0.97642360684353 X56 X57 -0.19935853202225 X57 X58 0.05107090817372 X56 A57 B58 0.05107090817372 X56 B57 A58 -0.02669398652559 X56 X58 Singlet state 2 energy: -761.39725384594112 Singlet state 2 weight: 0.33333333333333 -0.69290770800886 X56 A57 B58 -0.69290770800886 X56 B57 A58 0.13829376729693 X56 X58 0.06479047123291 A56 X57 B58 0.06479047123291 B56 X57 A58 -0.06328178442301 X57 X58 0.06031199976655 X56 X57 -0.04793181829360 A56 B57 X58 -0.04793181829360 B56 A57 X58 Singlet state 3 energy: -761.29134002671117 Singlet state 3 weight: 0.33333333333333 0.63845362128965 A56 B57 X58 0.63845362128965 B56 A57 X58 0.24777615975490 X56 X58 0.23866345132089 A56 X57 B58 0.23866345132089 B56 X57 A58 -0.09619520413538 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43289682 2 singlet -761.39725385 0.03564297 0.96989446 1278.32693576 3 singlet -761.29134003 0.14155679 3.85195564 321.87343875 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.5819 8.4107 -2.0732 24.1864 2 10.5636 2.9086 3.9718 11.6544 3 11.3606 3.1224 4.9174 12.7669 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4945 0.7389 -0.7133 1.8134 0.0781 1 -> 3 -0.7958 -0.3780 -0.0677 0.8836 0.0737 2 -> 3 1.4662 0.7153 0.0909 1.6339 0.1885 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5505 -0.5519 -0.5520 H 0.2093 0.2064 0.2064 C -0.3260 -0.3260 -0.3262 H 0.2472 0.2472 0.2472 H 0.1957 0.1955 0.1951 C 0.6896 0.6105 0.6122 N -0.8618 -0.8739 -0.8290 N -0.6888 -0.6952 -0.6981 C 0.8605 0.7160 0.6196 O -0.8880 -0.9385 -0.9245 C 0.1915 0.0908 0.3451 C -0.0006 -0.4140 -0.6207 H 0.2122 0.2201 0.2223 C -0.2723 0.1224 0.1109 C -0.2519 -0.2413 -0.2469 H 0.2359 0.2358 0.2358 C -0.1647 -0.1562 -0.1577 H 0.2178 0.2153 0.2130 C -0.3665 -0.2290 -0.2383 H 0.2312 0.2306 0.2302 C -0.3608 -0.2570 -0.2482 H 0.2161 0.2159 0.2153 C 0.5098 0.5808 0.5892 O -0.9271 -0.8427 -0.8383 H 0.2172 0.2171 0.2171 H 0.2241 0.2207 0.2198 H 0.2010 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0657 -0.0341 0.0307 0.0801 0.1201 1 -> 3 0.1261 0.0591 0.0213 0.1409 0.0935 2 -> 3 -0.1910 -0.0902 -0.0239 0.2126 0.2845 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0803 0.2068 -0.0159 0.2224 -0.3597 1 -> 3 0.0943 -0.1243 -0.0036 0.1560 0.0316 2 -> 3 -0.1139 0.2196 -0.0024 0.2474 0.0190 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4247 1.2454 0.7407 -4.6901 -1.3558 0.5154 5.6639 1 -> 3 -0.9917 1.2162 0.8066 -2.1110 -0.4289 -0.5215 2.8329 2 -> 3 1.8661 -2.2279 -1.4378 4.0072 0.7554 1.0919 5.3230 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462966780 1.52 2 0.0216460441 1.47 3 0.0111775333 1.54 4 0.0029361561 1.34 5 0.0015354651 1.27 6 0.0004767232 1.22 7 0.0001992980 1.14 8 0.0000833941 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.20 sec ---------------------------- Energy calculation finished, energy: -7.613972538E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 3.4050E-05 Target: 1.0000E-06 converged? no Max step 6.1121E-03 Target: 1.8000E-03 converged? no RMS step 2.1182E-04 Target: 1.2000E-03 converged? yes Max grad 4.3448E-04 Target: 4.5000E-04 converged? yes RMS grad 1.5437E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.7783E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 16 is 2.229e-03 DFTD Energy: -0.2227906 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.34e-02 <<< >>> Purifying P... IDMP = 3.29e-04 <<< >>> Purifying P... IDMP = 2.12e-07 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.3297605700 -757.1410012265 -757.1410012265 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1410012265 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7954808210 DISPERSION CONTRIBUTION TO ENERGY: -0.2227905598 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142351, -0.021030, 0.486904} ANGS QM DIPOLE MOMENT: {26.441882, 11.087507, -2.748379} (|D| = 28.803811) DEBYE MM DIPOLE MOMENT: {9.546065, 28.932586, -21.609636} (|D| = 37.352352) DEBYE TOT DIPOLE MOMENT: {35.987947, 40.020093, -24.358015} (|D| = 59.076671) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738228859 -761.3738228859 0.0012197301 2.42 2 -761.3738346283 -0.0000117423 0.0003489568 1.86 3 -761.3738359113 -0.0000012830 0.0002040781 1.75 4 -761.3738361764 -0.0000002651 0.0001115151 1.67 5 -761.3738362219 -0.0000000455 0.0000579825 1.60 6 -761.3738362331 -0.0000000112 0.0000291353 1.72 7 -761.3738362360 -0.0000000030 0.0000117129 1.52 8 -761.3738362366 -0.0000000006 0.0000047538 1.47 9 -761.3738362368 -0.0000000002 0.0000025482 1.37 10 -761.3738362368 0.0000000000 0.0000012994 1.30 11 -761.3738362367 0.0000000000 0.0000005859 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3738362369 Singlet state 1 energy: -761.43288358206951 Singlet state 1 weight: 0.33333333333333 0.97644686757415 X56 X57 -0.19941832183119 X57 X58 0.05081463935183 X56 A57 B58 0.05081463935183 X56 B57 A58 -0.02643338244614 X56 X58 Singlet state 2 energy: -761.39730309159643 Singlet state 2 weight: 0.33333333333333 -0.69305198486075 X56 A57 B58 -0.69305198486075 X56 B57 A58 0.13771653610067 X56 X58 0.06443026245312 A56 X57 B58 0.06443026245312 B56 X57 A58 -0.06298336625778 X57 X58 0.05997286233061 X56 X57 -0.04757038030511 A56 B57 X58 -0.04757038030511 B56 A57 X58 Singlet state 3 energy: -761.29132203710162 Singlet state 3 weight: 0.33333333333333 0.63921483365843 A56 B57 X58 0.63921483365843 B56 A57 X58 0.24615522291836 X56 X58 0.23761076781545 A56 X57 B58 0.23761076781545 B56 X57 A58 -0.09551075093844 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43288358 2 singlet -761.39730309 0.03558049 0.96819425 1280.57175616 3 singlet -761.29132204 0.14156154 3.85208499 321.86263000 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6020 8.4362 -2.0739 24.2141 2 10.5649 2.9227 3.9786 11.6614 3 11.3690 3.1375 4.9206 12.7793 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4870 0.7357 -0.7094 1.8043 0.0772 1 -> 3 -0.7929 -0.3762 -0.0664 0.8801 0.0731 2 -> 3 1.4683 0.7156 0.0896 1.6359 0.1891 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5507 -0.5520 -0.5521 H 0.2093 0.2065 0.2064 C -0.3260 -0.3259 -0.3261 H 0.2473 0.2473 0.2473 H 0.1957 0.1954 0.1951 C 0.6900 0.6109 0.6127 N -0.8626 -0.8747 -0.8297 N -0.6885 -0.6949 -0.6978 C 0.8606 0.7157 0.6190 O -0.8887 -0.9394 -0.9252 C 0.1922 0.0915 0.3460 C 0.0000 -0.4141 -0.6207 H 0.2121 0.2200 0.2222 C -0.2735 0.1219 0.1103 C -0.2507 -0.2399 -0.2456 H 0.2360 0.2358 0.2359 C -0.1642 -0.1556 -0.1572 H 0.2183 0.2158 0.2135 C -0.3669 -0.2298 -0.2391 H 0.2313 0.2307 0.2303 C -0.3614 -0.2573 -0.2485 H 0.2162 0.2159 0.2154 C 0.5095 0.5809 0.5892 O -0.9278 -0.8434 -0.8389 H 0.2173 0.2172 0.2172 H 0.2241 0.2207 0.2199 H 0.2010 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0652 -0.0339 0.0305 0.0796 0.1187 1 -> 3 0.1256 0.0588 0.0211 0.1403 0.0927 2 -> 3 -0.1913 -0.0902 -0.0238 0.2129 0.2851 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0813 0.2056 -0.0157 0.2216 -0.3584 1 -> 3 0.0937 -0.1237 -0.0037 0.1553 0.0313 2 -> 3 -0.1138 0.2197 -0.0022 0.2474 0.0189 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.4161 1.2341 0.7358 -4.6687 -1.3525 0.5168 5.6387 1 -> 3 -0.9870 1.2124 0.8037 -2.1001 -0.4276 -0.5216 2.8206 2 -> 3 1.8688 -2.2344 -1.4417 4.0104 0.7580 1.0973 5.3315 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463015583 1.53 2 0.0216498005 1.45 3 0.0111744284 1.41 4 0.0029365349 1.36 5 0.0015358672 1.27 6 0.0004770750 1.23 7 0.0001991717 1.15 8 0.0000834102 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 69.45 sec ---------------------------- Energy calculation finished, energy: -7.613973031E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 4.9246E-05 Target: 1.0000E-06 converged? no Max step 1.0099E-02 Target: 1.8000E-03 converged? no RMS step 3.5534E-04 Target: 1.2000E-03 converged? yes Max grad 6.9318E-04 Target: 4.5000E-04 converged? no RMS grad 1.5826E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.0271E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 17 is 5.476e-03 DFTD Energy: -0.2228091 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.54e-02 <<< >>> Purifying P... IDMP = 4.26e-04 <<< >>> Purifying P... IDMP = 3.60e-07 <<< >>> Purifying P... IDMP = 3.22e-15 <<< 1 0.3289994507 -757.1400488388 -757.1400488388 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1400488388 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7945284332 DISPERSION CONTRIBUTION TO ENERGY: -0.2228090744 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142350, -0.021032, 0.486901} ANGS QM DIPOLE MOMENT: {26.458088, 11.108065, -2.726915} (|D| = 28.824566) DEBYE MM DIPOLE MOMENT: {9.537164, 28.923844, -21.607265} (|D| = 37.341935) DEBYE TOT DIPOLE MOMENT: {35.995252, 40.031909, -24.334179} (|D| = 59.079304) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3736981590 -761.3736981590 0.0018302874 2.38 2 -761.3737485547 -0.0000503957 0.0009759974 1.90 3 -761.3737548413 -0.0000062866 0.0005553107 1.79 4 -761.3737562536 -0.0000014123 0.0002870562 1.73 5 -761.3737565232 -0.0000002696 0.0001466152 1.67 6 -761.3737565903 -0.0000000671 0.0000696177 1.60 7 -761.3737566111 -0.0000000208 0.0000250068 1.77 8 -761.3737566159 -0.0000000048 0.0000160051 1.48 9 -761.3737566171 -0.0000000012 0.0000069108 1.43 10 -761.3737566173 -0.0000000002 0.0000030583 1.37 11 -761.3737566173 0.0000000000 0.0000012842 1.27 12 -761.3737566172 0.0000000001 0.0000005225 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3737566178 Singlet state 1 energy: -761.43253219724522 Singlet state 1 weight: 0.33333333333333 0.97630291597766 X56 X57 -0.20000934357165 X57 X58 0.05118072698560 X56 A57 B58 0.05118072698560 X56 B57 A58 -0.02595132193868 X56 X58 Singlet state 2 energy: -761.39733708338395 Singlet state 2 weight: 0.33333333333333 -0.69334372824364 X56 A57 B58 -0.69334372824364 X56 B57 A58 0.13602444330331 X56 X58 0.06352008826053 A56 X57 B58 0.06352008826053 B56 X57 A58 -0.06257428425999 X57 X58 0.06045618028418 X56 X57 -0.04693722309631 A56 B57 X58 -0.04693722309631 B56 A57 X58 Singlet state 3 energy: -761.29140057273514 Singlet state 3 weight: 0.33333333333333 0.64161497476988 A56 B57 X58 0.64161497476988 B56 A57 X58 0.24217110180223 X56 X58 0.23344460821124 A56 X57 B58 0.23344460821124 B56 X57 A58 -0.09424185107335 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43253220 2 singlet -761.39733708 0.03519511 0.95770762 1294.59365722 3 singlet -761.29140057 0.14113162 3.84038626 322.84310004 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6170 8.4576 -2.0599 24.2343 2 10.5566 2.9355 3.9843 11.6590 3 11.3573 3.1429 4.9307 12.7741 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4736 0.7293 -0.7005 1.7871 0.0749 1 -> 3 -0.7845 -0.3708 -0.0652 0.8701 0.0712 2 -> 3 1.4780 0.7177 0.0902 1.6455 0.1912 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5509 -0.5522 -0.5523 H 0.2093 0.2064 0.2064 C -0.3259 -0.3259 -0.3261 H 0.2472 0.2472 0.2472 H 0.1956 0.1953 0.1950 C 0.6901 0.6105 0.6121 N -0.8641 -0.8762 -0.8308 N -0.6882 -0.6946 -0.6973 C 0.8604 0.7152 0.6187 O -0.8880 -0.9389 -0.9248 C 0.1933 0.0925 0.3465 C 0.0011 -0.4141 -0.6210 H 0.2115 0.2194 0.2217 C -0.2770 0.1210 0.1099 C -0.2476 -0.2365 -0.2424 H 0.2358 0.2357 0.2357 C -0.1633 -0.1545 -0.1562 H 0.2186 0.2161 0.2138 C -0.3676 -0.2314 -0.2404 H 0.2312 0.2306 0.2302 C -0.3630 -0.2584 -0.2494 H 0.2161 0.2159 0.2154 C 0.5092 0.5808 0.5889 O -0.9265 -0.8426 -0.8381 H 0.2175 0.2174 0.2174 H 0.2242 0.2207 0.2199 H 0.2009 0.2006 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0640 -0.0333 0.0298 0.0781 0.1155 1 -> 3 0.1238 0.0577 0.0207 0.1382 0.0902 2 -> 3 -0.1922 -0.0902 -0.0239 0.2137 0.2873 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0833 0.2025 -0.0154 0.2195 -0.3562 1 -> 3 0.0921 -0.1221 -0.0037 0.1530 0.0304 2 -> 3 -0.1134 0.2205 -0.0022 0.2479 0.0183 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3945 1.2104 0.7252 -4.6143 -1.3440 0.5200 5.5761 1 -> 3 -0.9731 1.1934 0.7911 -2.0779 -0.4218 -0.5151 2.7853 2 -> 3 1.8758 -2.2389 -1.4457 4.0375 0.7612 1.1014 5.3587 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462029514 1.49 2 0.0215064733 1.41 3 0.0110050693 1.35 4 0.0029214814 1.30 5 0.0015194406 1.23 6 0.0004676018 1.19 7 0.0001960134 1.11 8 0.0000805368 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 70.87 sec ---------------------------- Energy calculation finished, energy: -7.613973371E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 3.3992E-05 Target: 1.0000E-06 converged? no Max step 2.9468E-02 Target: 1.8000E-03 converged? no RMS step 7.6384E-04 Target: 1.2000E-03 converged? yes Max grad 1.4158E-03 Target: 4.5000E-04 converged? no RMS grad 3.3270E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.5810E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 18 is 1.914e-03 DFTD Energy: -0.2227960 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.58e-02 <<< >>> Purifying P... IDMP = 4.69e-04 <<< >>> Purifying P... IDMP = 4.33e-07 <<< >>> Purifying P... IDMP = 4.11e-15 <<< 1 0.3293563419 -757.1401807485 -757.1401807485 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1401807485 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7946603429 DISPERSION CONTRIBUTION TO ENERGY: -0.2227960228 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142349, -0.021032, 0.486899} ANGS QM DIPOLE MOMENT: {26.459721, 11.100602, -2.727353} (|D| = 28.823231) DEBYE MM DIPOLE MOMENT: {9.535934, 28.922290, -21.594217} (|D| = 37.332869) DEBYE TOT DIPOLE MOMENT: {35.995655, 40.022892, -24.321570} (|D| = 59.068247) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3737646733 -761.3737646733 0.0006016016 2.49 2 -761.3737725440 -0.0000078707 0.0002976331 1.83 3 -761.3737734270 -0.0000008830 0.0001717617 1.72 4 -761.3737736186 -0.0000001916 0.0000948351 1.66 5 -761.3737736571 -0.0000000385 0.0000484676 1.60 6 -761.3737736681 -0.0000000111 0.0000247491 1.54 7 -761.3737736722 -0.0000000040 0.0000089538 1.50 8 -761.3737736733 -0.0000000011 0.0000052430 1.44 9 -761.3737736736 -0.0000000003 0.0000022994 1.36 10 -761.3737736737 -0.0000000001 0.0000009958 1.35 Canonicalizing Orbitals... State Averaged Energy: -761.3737736734 Singlet state 1 energy: -761.43263526900898 Singlet state 1 weight: 0.33333333333333 0.97637603388498 X56 X57 -0.20003134775650 X57 X58 0.05056476951794 X56 A57 B58 0.05056476951794 X56 B57 A58 -0.02565486874725 X56 X58 Singlet state 2 energy: -761.39737948199161 Singlet state 2 weight: 0.33333333333333 -0.69349895245320 X56 A57 B58 -0.69349895245320 X56 B57 A58 0.13552203133312 X56 X58 0.06306978393617 A56 X57 B58 0.06306978393617 B56 X57 A58 -0.06218449044019 X57 X58 0.05964964733794 X56 X57 -0.04675253119152 A56 B57 X58 -0.04675253119152 B56 A57 X58 Singlet state 3 energy: -761.29130626927713 Singlet state 3 weight: 0.33333333333333 0.64213231653852 A56 B57 X58 0.64213231653852 B56 A57 X58 0.24072253085956 X56 X58 0.23292682184900 A56 X57 B58 0.23292682184900 B56 X57 A58 -0.09351437296146 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43263527 2 singlet -761.39737948 0.03525579 0.95935862 1292.36573694 3 singlet -761.29130627 0.14132900 3.84575712 322.39222846 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6440 8.4643 -2.0732 24.2630 2 10.5507 2.9319 3.9910 11.6551 3 11.3672 3.1459 4.9288 12.7829 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4659 0.7253 -0.6968 1.7777 0.0743 1 -> 3 -0.7814 -0.3689 -0.0645 0.8665 0.0707 2 -> 3 1.4789 0.7175 0.0896 1.6462 0.1916 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5508 -0.5522 -0.5523 H 0.2092 0.2064 0.2063 C -0.3258 -0.3257 -0.3260 H 0.2471 0.2471 0.2472 H 0.1956 0.1954 0.1950 C 0.6903 0.6108 0.6126 N -0.8637 -0.8758 -0.8308 N -0.6884 -0.6948 -0.6977 C 0.8604 0.7150 0.6186 O -0.8879 -0.9389 -0.9248 C 0.1933 0.0919 0.3465 C 0.0016 -0.4143 -0.6212 H 0.2114 0.2193 0.2216 C -0.2766 0.1213 0.1099 C -0.2475 -0.2363 -0.2422 H 0.2357 0.2356 0.2356 C -0.1635 -0.1546 -0.1563 H 0.2188 0.2163 0.2140 C -0.3679 -0.2313 -0.2404 H 0.2314 0.2308 0.2304 C -0.3629 -0.2583 -0.2494 H 0.2164 0.2162 0.2156 C 0.5089 0.5809 0.5889 O -0.9276 -0.8432 -0.8388 H 0.2175 0.2174 0.2174 H 0.2241 0.2207 0.2198 H 0.2009 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0638 -0.0332 0.0296 0.0778 0.1144 1 -> 3 0.1236 0.0575 0.0206 0.1378 0.0896 2 -> 3 -0.1926 -0.0903 -0.0239 0.2141 0.2880 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0839 0.2018 -0.0151 0.2191 -0.3545 1 -> 3 0.0920 -0.1219 -0.0038 0.1528 0.0303 2 -> 3 -0.1136 0.2210 -0.0021 0.2485 0.0186 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3871 1.2048 0.7223 -4.6007 -1.3404 0.5164 5.5589 1 -> 3 -0.9675 1.1902 0.7887 -2.0671 -0.4197 -0.5124 2.7724 2 -> 3 1.8737 -2.2436 -1.4484 4.0354 0.7603 1.1015 5.3590 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462607047 1.50 2 0.0215503853 1.43 3 0.0110389358 1.36 4 0.0029247592 1.33 5 0.0015244547 1.28 6 0.0004703909 1.23 7 0.0001967842 1.15 8 0.0000816207 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.33 sec ---------------------------- Energy calculation finished, energy: -7.613973795E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 4.2399E-05 Target: 1.0000E-06 converged? no Max step 9.8982E-03 Target: 1.8000E-03 converged? no RMS step 2.6631E-04 Target: 1.2000E-03 converged? yes Max grad 5.4084E-04 Target: 4.5000E-04 converged? no RMS grad 1.4963E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.3710E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 19 is 2.465e-03 **** resetting density **** DFTD Energy: -0.2228035 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.07e-14 <<< 1 0.3296491020 -757.1454265804 -757.1454265804 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1454265804 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7999061748 DISPERSION CONTRIBUTION TO ENERGY: -0.2228035395 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142348, -0.021031, 0.486897} ANGS QM DIPOLE MOMENT: {26.541425, 11.161803, -2.790986} (|D| = 28.927888) DEBYE MM DIPOLE MOMENT: {9.532109, 28.923705, -21.577978} (|D| = 37.323598) DEBYE TOT DIPOLE MOMENT: {36.073534, 40.085508, -24.368964} (|D| = 59.177650) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3737598048 -761.3737598048 0.0007847846 2.42 2 -761.3737684937 -0.0000086889 0.0003253847 1.83 3 -761.3737695287 -0.0000010350 0.0001884127 1.72 4 -761.3737697457 -0.0000002170 0.0001003133 1.66 5 -761.3737697833 -0.0000000376 0.0000497996 1.60 6 -761.3737697911 -0.0000000079 0.0000267927 1.52 7 -761.3737697942 -0.0000000030 0.0000102713 1.49 8 -761.3737697949 -0.0000000007 0.0000042684 1.41 9 -761.3737697950 -0.0000000002 0.0000020968 1.35 10 -761.3737697951 -0.0000000001 0.0000010223 1.28 11 -761.3737697952 -0.0000000000 0.0000004621 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3737697948 Singlet state 1 energy: -761.43267724175212 Singlet state 1 weight: 0.33333333333333 0.97641291905585 X56 X57 -0.20008105408425 X57 X58 0.05021338217039 X56 A57 B58 0.05021338217039 X56 B57 A58 -0.02540552608103 X56 X58 Singlet state 2 energy: -761.39740803978179 Singlet state 2 weight: 0.33333333333333 -0.69363449361427 X56 A57 B58 -0.69363449361427 X56 B57 A58 0.13497732352039 X56 X58 0.06264561515872 A56 X57 B58 0.06264561515872 B56 X57 A58 -0.06186894434520 X57 X58 0.05919627583951 X56 X57 -0.04659715188358 A56 B57 X58 -0.04659715188358 B56 A57 X58 Singlet state 3 energy: -761.29122410274795 Singlet state 3 weight: 0.33333333333333 0.64273228542488 A56 B57 X58 0.64273228542488 B56 A57 X58 0.23933925842790 X56 X58 0.23211697197416 A56 X57 B58 0.23211697197416 B56 X57 A58 -0.09290156514641 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43267724 2 singlet -761.39740804 0.03526920 0.95972366 1291.87417420 3 singlet -761.29122410 0.14145314 3.84913512 322.10929705 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6624 8.4614 -2.0811 24.2799 2 10.5426 2.9231 3.9969 11.6476 3 11.3675 3.1398 4.9292 12.7819 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4595 0.7219 -0.6934 1.7698 0.0736 1 -> 3 -0.7783 -0.3669 -0.0642 0.8628 0.0702 2 -> 3 1.4805 0.7173 0.0897 1.6476 0.1922 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5506 -0.5520 -0.5521 H 0.2091 0.2063 0.2062 C -0.3257 -0.3257 -0.3259 H 0.2470 0.2470 0.2470 H 0.1956 0.1954 0.1950 C 0.6903 0.6108 0.6127 N -0.8633 -0.8754 -0.8307 N -0.6886 -0.6951 -0.6980 C 0.8603 0.7149 0.6187 O -0.8874 -0.9385 -0.9244 C 0.1933 0.0912 0.3463 C 0.0019 -0.4145 -0.6214 H 0.2112 0.2191 0.2214 C -0.2765 0.1215 0.1101 C -0.2470 -0.2358 -0.2417 H 0.2356 0.2354 0.2355 C -0.1638 -0.1548 -0.1565 H 0.2189 0.2163 0.2140 C -0.3684 -0.2313 -0.2405 H 0.2315 0.2309 0.2305 C -0.3630 -0.2583 -0.2495 H 0.2166 0.2164 0.2159 C 0.5087 0.5809 0.5889 O -0.9279 -0.8432 -0.8389 H 0.2174 0.2174 0.2174 H 0.2240 0.2206 0.2198 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0636 -0.0330 0.0295 0.0775 0.1135 1 -> 3 0.1232 0.0572 0.0205 0.1374 0.0890 2 -> 3 -0.1930 -0.0904 -0.0240 0.2145 0.2888 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0844 0.2011 -0.0149 0.2186 -0.3530 1 -> 3 0.0918 -0.1216 -0.0038 0.1525 0.0302 2 -> 3 -0.1138 0.2216 -0.0020 0.2491 0.0188 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3802 1.1999 0.7194 -4.5874 -1.3371 0.5134 5.5424 1 -> 3 -0.9618 1.1853 0.7854 -2.0577 -0.4173 -0.5087 2.7593 2 -> 3 1.8715 -2.2458 -1.4498 4.0371 0.7590 1.1001 5.3603 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462895710 1.53 2 0.0215605626 1.45 3 0.0110373934 1.39 4 0.0029221954 1.34 5 0.0015241712 1.27 6 0.0004706969 1.23 7 0.0001968231 1.15 8 0.0000819967 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 69.67 sec ---------------------------- Energy calculation finished, energy: -7.613974080E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 2.8558E-05 Target: 1.0000E-06 converged? no Max step 1.2607E-02 Target: 1.8000E-03 converged? no RMS step 3.2506E-04 Target: 1.2000E-03 converged? yes Max grad 3.3333E-04 Target: 4.5000E-04 converged? yes RMS grad 1.2077E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.4956E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 20 is 2.405e-03 DFTD Energy: -0.2228136 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.55e-04 <<< >>> Purifying P... IDMP = 1.36e-06 <<< >>> Purifying P... IDMP = 3.52e-12 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3296356962 -757.1450833376 -757.1450833376 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1450833376 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7995629320 DISPERSION CONTRIBUTION TO ENERGY: -0.2228135985 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142347, -0.021031, 0.486896} ANGS QM DIPOLE MOMENT: {26.547344, 11.151298, -2.787890} (|D| = 28.928969) DEBYE MM DIPOLE MOMENT: {9.527234, 28.929649, -21.568773} (|D| = 37.321639) DEBYE TOT DIPOLE MOMENT: {36.074579, 40.080947, -24.356664} (|D| = 59.170133) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3737650857 -761.3737650857 0.0006266408 2.42 2 -761.3737715011 -0.0000064155 0.0002530209 1.82 3 -761.3737722475 -0.0000007463 0.0001368191 1.69 4 -761.3737723911 -0.0000001437 0.0000694939 1.64 5 -761.3737724087 -0.0000000175 0.0000358858 1.56 6 -761.3737724118 -0.0000000031 0.0000199101 1.48 7 -761.3737724129 -0.0000000012 0.0000080321 1.44 8 -761.3737724132 -0.0000000002 0.0000031257 1.36 9 -761.3737724132 0.0000000000 0.0000009353 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3737724132 Singlet state 1 energy: -761.43267767201974 Singlet state 1 weight: 0.33333333333333 0.97641563198289 X56 X57 -0.20013886551707 X57 X58 0.05012163220248 X56 A57 B58 0.05012163220248 X56 B57 A58 -0.02530026373789 X56 X58 Singlet state 2 energy: -761.39742881597647 Singlet state 2 weight: 0.33333333333333 -0.69369475698697 X56 A57 B58 -0.69369475698697 X56 B57 A58 0.13469967243960 X56 X58 0.06243066348714 A56 X57 B58 0.06243066348714 B56 X57 A58 -0.06174392412351 X57 X58 0.05908334015757 X56 X57 -0.04654480510762 A56 B57 X58 -0.04654480510762 B56 A57 X58 Singlet state 3 energy: -761.29121075146179 Singlet state 3 weight: 0.33333333333333 0.64306362743493 A56 B57 X58 0.64306362743493 B56 A57 X58 0.23867448400557 X56 X58 0.23160129511940 A56 X57 B58 0.23160129511940 B56 X57 A58 -0.09262896211466 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43267767 2 singlet -761.39742882 0.03524886 0.95917002 1292.61985450 3 singlet -761.29121075 0.14146692 3.84951013 322.07791751 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6730 8.4558 -2.0825 24.2879 2 10.5421 2.9174 4.0003 11.6468 3 11.3709 3.1342 4.9303 12.7840 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4569 0.7205 -0.6917 1.7664 0.0733 1 -> 3 -0.7768 -0.3655 -0.0640 0.8609 0.0699 2 -> 3 1.4819 0.7169 0.0898 1.6486 0.1925 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5505 -0.5519 -0.5520 H 0.2091 0.2062 0.2062 C -0.3257 -0.3256 -0.3259 H 0.2469 0.2469 0.2469 H 0.1956 0.1953 0.1950 C 0.6903 0.6107 0.6126 N -0.8631 -0.8751 -0.8307 N -0.6887 -0.6952 -0.6981 C 0.8603 0.7149 0.6189 O -0.8871 -0.9382 -0.9241 C 0.1931 0.0908 0.3462 C 0.0021 -0.4145 -0.6216 H 0.2110 0.2190 0.2212 C -0.2767 0.1214 0.1099 C -0.2460 -0.2349 -0.2408 H 0.2355 0.2353 0.2354 C -0.1641 -0.1549 -0.1567 H 0.2188 0.2162 0.2140 C -0.3689 -0.2316 -0.2409 H 0.2314 0.2308 0.2304 C -0.3630 -0.2584 -0.2495 H 0.2169 0.2166 0.2161 C 0.5087 0.5810 0.5888 O -0.9280 -0.8432 -0.8389 H 0.2175 0.2174 0.2174 H 0.2240 0.2205 0.2197 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0634 -0.0330 0.0294 0.0773 0.1130 1 -> 3 0.1230 0.0570 0.0204 0.1371 0.0886 2 -> 3 -0.1932 -0.0903 -0.0240 0.2147 0.2892 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0849 0.2006 -0.0146 0.2183 -0.3527 1 -> 3 0.0916 -0.1215 -0.0039 0.1522 0.0302 2 -> 3 -0.1138 0.2218 -0.0019 0.2493 0.0188 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3772 1.1972 0.7173 -4.5812 -1.3358 0.5125 5.5348 1 -> 3 -0.9588 1.1822 0.7832 -2.0534 -0.4161 -0.5068 2.7526 2 -> 3 1.8700 -2.2463 -1.4498 4.0396 0.7581 1.0994 5.3615 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462981876 1.52 2 0.0215548358 1.44 3 0.0110269496 1.38 4 0.0029205884 1.34 5 0.0015234980 1.27 6 0.0004704266 1.23 7 0.0001967211 1.14 8 0.0000820645 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.27 sec ---------------------------- Energy calculation finished, energy: -7.613974288E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 2.0776E-05 Target: 1.0000E-06 converged? no Max step 1.2708E-02 Target: 1.8000E-03 converged? no RMS step 3.3432E-04 Target: 1.2000E-03 converged? yes Max grad 4.1545E-04 Target: 4.5000E-04 converged? yes RMS grad 1.3575E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.5711E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 21 is 4.429e-03 DFTD Energy: -0.2228517 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.33e-03 <<< >>> Purifying P... IDMP = 7.30e-06 <<< >>> Purifying P... IDMP = 8.84e-11 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.3286380194 -757.1445488890 -757.1445488890 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1445488890 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7990284834 DISPERSION CONTRIBUTION TO ENERGY: -0.2228516850 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142345, -0.021031, 0.486895} ANGS QM DIPOLE MOMENT: {26.557534, 11.129958, -2.779669} (|D| = 28.929313) DEBYE MM DIPOLE MOMENT: {9.514965, 28.954107, -21.564425} (|D| = 37.334961) DEBYE TOT DIPOLE MOMENT: {36.072499, 40.084066, -24.344094} (|D| = 59.165805) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3737454402 -761.3737454402 0.0011361515 2.42 2 -761.3737634487 -0.0000180085 0.0004002142 1.87 3 -761.3737654199 -0.0000019712 0.0001627933 1.75 4 -761.3737657592 -0.0000003393 0.0000901550 1.69 5 -761.3737657910 -0.0000000318 0.0000327670 1.59 6 -761.3737657966 -0.0000000057 0.0000206414 1.51 7 -761.3737657985 -0.0000000019 0.0000085986 1.47 8 -761.3737657989 -0.0000000004 0.0000056280 1.39 9 -761.3737657989 0.0000000000 0.0000027498 1.45 10 -761.3737657989 0.0000000001 0.0000011040 1.27 11 -761.3737657988 0.0000000001 0.0000004415 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3737657991 Singlet state 1 energy: -761.43269702680561 Singlet state 1 weight: 0.33333333333333 0.97645713807016 X56 X57 -0.19994116699619 X57 X58 0.05010914511753 X56 A57 B58 0.05010914511753 X56 B57 A58 -0.02523236370251 X56 X58 Singlet state 2 energy: -761.39746183725697 Singlet state 2 weight: 0.33333333333333 -0.69373804439079 X56 A57 B58 -0.69373804439079 X56 B57 A58 0.13452418218464 X56 X58 0.06234865184347 A56 X57 B58 0.06234865184347 B56 X57 A58 -0.06162064396839 X57 X58 0.05907920912785 X56 X57 -0.04634722456408 A56 B57 X58 -0.04634722456408 B56 A57 X58 Singlet state 3 energy: -761.29113853315414 Singlet state 3 weight: 0.33333333333333 0.64327991163404 A56 B57 X58 0.64327991163404 B56 A57 X58 0.23822390160261 X56 X58 0.23127665427688 A56 X57 B58 0.23127665427688 B56 X57 A58 -0.09241392402400 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43269703 2 singlet -761.39746184 0.03523519 0.95879813 1293.12121642 3 singlet -761.29113853 0.14155849 3.85200196 321.86956780 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6814 8.4418 -2.0792 24.2906 2 10.5502 2.9094 4.0044 11.6536 3 11.3749 3.1208 4.9322 12.7849 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4541 0.7192 -0.6900 1.7629 0.0730 1 -> 3 -0.7762 -0.3642 -0.0634 0.8598 0.0698 2 -> 3 1.4826 0.7153 0.0891 1.6485 0.1926 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5503 -0.5517 -0.5518 H 0.2090 0.2062 0.2061 C -0.3256 -0.3255 -0.3257 H 0.2467 0.2467 0.2468 H 0.1955 0.1953 0.1949 C 0.6902 0.6107 0.6125 N -0.8629 -0.8750 -0.8306 N -0.6888 -0.6952 -0.6981 C 0.8603 0.7149 0.6186 O -0.8868 -0.9380 -0.9239 C 0.1931 0.0908 0.3462 C 0.0021 -0.4148 -0.6214 H 0.2108 0.2188 0.2210 C -0.2780 0.1207 0.1092 C -0.2438 -0.2326 -0.2385 H 0.2354 0.2352 0.2353 C -0.1644 -0.1551 -0.1569 H 0.2189 0.2163 0.2140 C -0.3701 -0.2326 -0.2420 H 0.2311 0.2306 0.2302 C -0.3629 -0.2586 -0.2497 H 0.2171 0.2169 0.2164 C 0.5088 0.5811 0.5889 O -0.9278 -0.8431 -0.8388 H 0.2175 0.2174 0.2174 H 0.2238 0.2203 0.2195 H 0.2008 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0633 -0.0329 0.0293 0.0771 0.1126 1 -> 3 0.1230 0.0569 0.0203 0.1371 0.0885 2 -> 3 -0.1936 -0.0902 -0.0239 0.2149 0.2895 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0856 0.2001 -0.0141 0.2181 -0.3526 1 -> 3 0.0914 -0.1213 -0.0041 0.1520 0.0301 2 -> 3 -0.1136 0.2218 -0.0015 0.2492 0.0189 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3724 1.1918 0.7130 -4.5716 -1.3330 0.5136 5.5225 1 -> 3 -0.9559 1.1805 0.7817 -2.0496 -0.4154 -0.5066 2.7474 2 -> 3 1.8668 -2.2469 -1.4497 4.0390 0.7573 1.1004 5.3603 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462857604 1.52 2 0.0215403209 1.45 3 0.0110124644 1.39 4 0.0029124677 1.34 5 0.0015182846 1.27 6 0.0004688801 1.23 7 0.0001958550 1.14 8 0.0000815584 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 69.63 sec ---------------------------- Energy calculation finished, energy: -7.613974618E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 3.3021E-05 Target: 1.0000E-06 converged? no Max step 2.2839E-02 Target: 1.8000E-03 converged? no RMS step 6.3740E-04 Target: 1.2000E-03 converged? yes Max grad 6.4900E-04 Target: 4.5000E-04 converged? no RMS grad 1.8377E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.3082E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 22 is 6.832e-03 DFTD Energy: -0.2228335 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.19e-03 <<< >>> Purifying P... IDMP = 2.38e-05 <<< >>> Purifying P... IDMP = 1.06e-09 <<< >>> Purifying P... IDMP = 1.05e-15 <<< 1 0.3274930619 -757.1445081288 -757.1445081288 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1445081288 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7989877232 DISPERSION CONTRIBUTION TO ENERGY: -0.2228335258 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142343, -0.021030, 0.486896} ANGS QM DIPOLE MOMENT: {26.591817, 11.112069, -2.769420} (|D| = 28.952935) DEBYE MM DIPOLE MOMENT: {9.493212, 28.984299, -21.583549} (|D| = 37.363889) DEBYE TOT DIPOLE MOMENT: {36.085028, 40.096367, -24.352969} (|D| = 59.185429) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3737847316 -761.3737847316 0.0016687411 2.33 2 -761.3738289565 -0.0000442250 0.0006022205 1.84 3 -761.3738336093 -0.0000046528 0.0002451078 1.72 4 -761.3738343729 -0.0000007636 0.0000865753 1.71 5 -761.3738344378 -0.0000000650 0.0000393910 1.56 6 -761.3738344487 -0.0000000109 0.0000185524 1.47 7 -761.3738344521 -0.0000000033 0.0000117829 1.43 8 -761.3738344530 -0.0000000009 0.0000069726 1.36 9 -761.3738344533 -0.0000000003 0.0000039220 1.30 10 -761.3738344534 -0.0000000001 0.0000017440 1.28 11 -761.3738344535 -0.0000000001 0.0000005339 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3738344537 Singlet state 1 energy: -761.43268036115751 Singlet state 1 weight: 0.33333333333333 0.97639223611300 X56 X57 -0.20032497610056 X57 X58 0.05002156708300 X56 A57 B58 0.05002156708300 X56 B57 A58 -0.02528004823603 X56 X58 Singlet state 2 energy: -761.39748115908628 Singlet state 2 weight: 0.33333333333333 -0.69370725616282 X56 A57 B58 -0.69370725616282 X56 B57 A58 0.13463792704488 X56 X58 0.06232428100779 A56 X57 B58 0.06232428100779 B56 X57 A58 -0.06172883320867 X57 X58 0.05895230203732 X56 X57 -0.04668329103690 A56 B57 X58 -0.04668329103690 B56 A57 X58 Singlet state 3 energy: -761.29134184080976 Singlet state 3 weight: 0.33333333333333 0.64316811522762 A56 B57 X58 0.64316811522762 B56 A57 X58 0.23851009876675 X56 X58 0.23141070647322 A56 X57 B58 0.23141070647322 B56 X57 A58 -0.09257172652773 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43268036 2 singlet -761.39748116 0.03519920 0.95781886 1294.44329669 3 singlet -761.29134184 0.14133852 3.84601619 322.37051200 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7138 8.4336 -2.0775 24.3178 2 10.5769 2.9028 4.0033 11.6758 3 11.4208 3.1179 4.9289 12.8238 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4557 0.7204 -0.6895 1.7645 0.0731 1 -> 3 -0.7772 -0.3629 -0.0636 0.8601 0.0697 2 -> 3 1.4848 0.7134 0.0891 1.6497 0.1926 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5501 -0.5515 -0.5516 H 0.2090 0.2062 0.2061 C -0.3255 -0.3254 -0.3256 H 0.2466 0.2466 0.2466 H 0.1955 0.1952 0.1949 C 0.6899 0.6101 0.6122 N -0.8628 -0.8749 -0.8304 N -0.6885 -0.6949 -0.6978 C 0.8601 0.7147 0.6192 O -0.8869 -0.9381 -0.9238 C 0.1926 0.0902 0.3460 C 0.0027 -0.4138 -0.6218 H 0.2107 0.2187 0.2209 C -0.2783 0.1198 0.1083 C -0.2407 -0.2294 -0.2352 H 0.2353 0.2351 0.2351 C -0.1650 -0.1558 -0.1576 H 0.2189 0.2163 0.2141 C -0.3710 -0.2338 -0.2434 H 0.2309 0.2303 0.2299 C -0.3627 -0.2583 -0.2492 H 0.2176 0.2174 0.2168 C 0.5088 0.5812 0.5891 O -0.9290 -0.8440 -0.8398 H 0.2176 0.2176 0.2176 H 0.2236 0.2201 0.2193 H 0.2008 0.2005 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0633 -0.0329 0.0292 0.0771 0.1126 1 -> 3 0.1230 0.0566 0.0203 0.1369 0.0884 2 -> 3 -0.1934 -0.0898 -0.0239 0.2146 0.2892 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0866 0.1999 -0.0139 0.2183 -0.3542 1 -> 3 0.0913 -0.1210 -0.0046 0.1516 0.0303 2 -> 3 -0.1131 0.2214 -0.0007 0.2486 0.0190 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3777 1.1935 0.7120 -4.5777 -1.3378 0.5148 5.5313 1 -> 3 -0.9568 1.1797 0.7809 -2.0544 -0.4164 -0.5058 2.7508 2 -> 3 1.8662 -2.2445 -1.4474 4.0474 0.7567 1.1001 5.3646 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0463178813 1.52 2 0.0215531981 1.41 3 0.0110311172 1.36 4 0.0029274609 1.29 5 0.0015284650 1.23 6 0.0004719483 1.19 7 0.0001973474 1.10 8 0.0000825511 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.69 sec ---------------------------- Energy calculation finished, energy: -7.613974812E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 1.9322E-05 Target: 1.0000E-06 converged? no Max step 3.4408E-02 Target: 1.8000E-03 converged? no RMS step 9.7288E-04 Target: 1.2000E-03 converged? yes Max grad 1.1095E-03 Target: 4.5000E-04 converged? no RMS grad 2.7354E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.6169E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 23 is 1.418e-03 DFTD Energy: -0.2228510 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.86e-03 <<< >>> Purifying P... IDMP = 1.94e-05 <<< >>> Purifying P... IDMP = 6.85e-10 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3274906277 -757.1445455867 -757.1445455867 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1445455867 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7990251812 DISPERSION CONTRIBUTION TO ENERGY: -0.2228509969 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142344, -0.021030, 0.486896} ANGS QM DIPOLE MOMENT: {26.585754, 11.112235, -2.769211} (|D| = 28.947411) DEBYE MM DIPOLE MOMENT: {9.493623, 28.985532, -21.584385} (|D| = 37.365433) DEBYE TOT DIPOLE MOMENT: {36.079377, 40.097767, -24.353596} (|D| = 59.183190) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738421883 -761.3738421883 0.0006789463 2.38 2 -761.3738473085 -0.0000051202 0.0002411041 1.77 3 -761.3738478453 -0.0000005367 0.0001385699 1.65 4 -761.3738479495 -0.0000001042 0.0000761773 1.59 5 -761.3738479671 -0.0000000177 0.0000403600 1.52 6 -761.3738479720 -0.0000000048 0.0000216684 1.46 7 -761.3738479736 -0.0000000016 0.0000084563 1.41 8 -761.3738479739 -0.0000000003 0.0000045925 1.36 9 -761.3738479739 -0.0000000001 0.0000017364 1.28 10 -761.3738479739 0.0000000000 0.0000010106 1.22 11 -761.3738479738 0.0000000001 0.0000003616 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3738479741 Singlet state 1 energy: -761.43272309742417 Singlet state 1 weight: 0.33333333333333 0.97642187657149 X56 X57 -0.20006647851093 X57 X58 0.05018073898724 X56 A57 B58 0.05018073898724 X56 B57 A58 -0.02535146623239 X56 X58 Singlet state 2 energy: -761.39751006205097 Singlet state 2 weight: 0.33333333333333 -0.69366993091048 X56 A57 B58 -0.69366993091048 X56 B57 A58 0.13480488369544 X56 X58 0.06252598415230 A56 X57 B58 0.06252598415230 B56 X57 A58 -0.06178183681014 X57 X58 0.05916466146155 X56 X57 -0.04655774543094 A56 B57 X58 -0.04655774543094 B56 A57 X58 Singlet state 3 energy: -761.29131076285364 Singlet state 3 weight: 0.33333333333333 0.64296640299360 A56 B57 X58 0.64296640299360 B56 A57 X58 0.23890949526644 X56 X58 0.23172857137671 A56 X57 B58 0.23172857137671 B56 X57 A58 -0.09272502836833 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43272310 2 singlet -761.39751006 0.03521304 0.95819529 1293.93477975 3 singlet -761.29131076 0.14141233 3.84802477 322.20224147 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7006 8.4310 -2.0734 24.3043 2 10.5781 2.9044 4.0022 11.6769 3 11.4106 3.1153 4.9298 12.8144 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4568 0.7208 -0.6906 1.7660 0.0732 1 -> 3 -0.7784 -0.3638 -0.0634 0.8615 0.0700 2 -> 3 1.4834 0.7133 0.0888 1.6484 0.1924 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5502 -0.5516 -0.5516 H 0.2090 0.2062 0.2061 C -0.3255 -0.3254 -0.3256 H 0.2467 0.2467 0.2467 H 0.1955 0.1952 0.1949 C 0.6900 0.6103 0.6122 N -0.8630 -0.8751 -0.8305 N -0.6884 -0.6949 -0.6978 C 0.8602 0.7148 0.6188 O -0.8872 -0.9383 -0.9241 C 0.1929 0.0909 0.3463 C 0.0024 -0.4142 -0.6214 H 0.2109 0.2188 0.2211 C -0.2789 0.1196 0.1082 C -0.2411 -0.2297 -0.2355 H 0.2353 0.2351 0.2352 C -0.1646 -0.1555 -0.1573 H 0.2190 0.2165 0.2142 C -0.3710 -0.2340 -0.2435 H 0.2309 0.2303 0.2299 C -0.3628 -0.2584 -0.2494 H 0.2173 0.2171 0.2166 C 0.5089 0.5813 0.5891 O -0.9285 -0.8438 -0.8396 H 0.2175 0.2175 0.2175 H 0.2236 0.2202 0.2193 H 0.2008 0.2005 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0634 -0.0330 0.0293 0.0772 0.1129 1 -> 3 0.1232 0.0567 0.0203 0.1372 0.0887 2 -> 3 -0.1934 -0.0898 -0.0239 0.2146 0.2890 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0862 0.2002 -0.0139 0.2184 -0.3541 1 -> 3 0.0913 -0.1212 -0.0045 0.1518 0.0303 2 -> 3 -0.1131 0.2212 -0.0008 0.2484 0.0190 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3756 1.1929 0.7117 -4.5765 -1.3351 0.5165 5.5287 1 -> 3 -0.9585 1.1821 0.7825 -2.0563 -0.4172 -0.5081 2.7549 2 -> 3 1.8666 -2.2446 -1.4477 4.0436 0.7578 1.1015 5.3625 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462880900 1.50 2 0.0215440924 1.52 3 0.0110257131 1.38 4 0.0029207220 1.33 5 0.0015231876 1.31 6 0.0004703804 1.24 7 0.0001965714 1.16 8 0.0000818566 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.90 sec ---------------------------- Energy calculation finished, energy: -7.613975101E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 2.8903E-05 Target: 1.0000E-06 converged? no Max step 6.1954E-03 Target: 1.8000E-03 converged? no RMS step 1.9461E-04 Target: 1.2000E-03 converged? yes Max grad 2.3305E-04 Target: 4.5000E-04 converged? yes RMS grad 1.0371E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.0209E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 24 is 1.190e-03 DFTD Energy: -0.2228538 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.94e-03 <<< >>> Purifying P... IDMP = 1.96e-05 <<< >>> Purifying P... IDMP = 7.28e-10 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3273281003 -757.1447510289 -757.1447510289 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1447510289 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7992306233 DISPERSION CONTRIBUTION TO ENERGY: -0.2228538092 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142344, -0.021030, 0.486897} ANGS QM DIPOLE MOMENT: {26.586470, 11.111827, -2.768011} (|D| = 28.947797) DEBYE MM DIPOLE MOMENT: {9.489983, 28.988883, -21.592051} (|D| = 37.371537) DEBYE TOT DIPOLE MOMENT: {36.076453, 40.100710, -24.360062} (|D| = 59.186062) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738611432 -761.3738611432 0.0006538083 2.42 2 -761.3738643829 -0.0000032397 0.0002459444 1.79 3 -761.3738647544 -0.0000003715 0.0001410766 1.66 4 -761.3738648317 -0.0000000773 0.0000739795 1.60 5 -761.3738648456 -0.0000000139 0.0000375871 1.53 6 -761.3738648490 -0.0000000034 0.0000193561 1.46 7 -761.3738648501 -0.0000000010 0.0000072660 1.41 8 -761.3738648502 -0.0000000002 0.0000022579 1.35 9 -761.3738648504 -0.0000000002 0.0000012322 1.27 10 -761.3738648504 0.0000000000 0.0000005968 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3738648503 Singlet state 1 energy: -761.43276136080021 Singlet state 1 weight: 0.33333333333333 0.97644161592389 X56 X57 -0.19993167559561 X57 X58 0.05021843231240 X56 A57 B58 0.05021843231240 X56 B57 A58 -0.02538817555927 X56 X58 Singlet state 2 energy: -761.39752806255365 Singlet state 2 weight: 0.33333333333333 -0.69364800221239 X56 A57 B58 -0.69364800221239 X56 B57 A58 0.13492002821838 X56 X58 0.06265729536261 A56 X57 B58 0.06265729536261 B56 X57 A58 -0.06180388805718 X57 X58 0.05921121140302 X56 X57 -0.04649689548756 A56 B57 X58 -0.04649689548756 B56 A57 X58 Singlet state 3 energy: -761.29130512765403 Singlet state 3 weight: 0.33333333333333 0.64281115387553 A56 B57 X58 0.64281115387553 B56 A57 X58 0.23915545209829 X56 X58 0.23201060372894 A56 X57 B58 0.23201060372894 B56 X57 A58 -0.09281350685395 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43276136 2 singlet -761.39752806 0.03523330 0.95874667 1293.19063038 3 singlet -761.29130513 0.14145623 3.84921931 322.10225139 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.6977 8.4311 -2.0709 24.3014 2 10.5814 2.9040 4.0019 11.6796 3 11.4093 3.1132 4.9301 12.8129 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4572 0.7212 -0.6911 1.7667 0.0733 1 -> 3 -0.7792 -0.3644 -0.0633 0.8626 0.0702 2 -> 3 1.4826 0.7131 0.0885 1.6476 0.1922 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5502 -0.5516 -0.5517 H 0.2091 0.2062 0.2062 C -0.3254 -0.3254 -0.3256 H 0.2467 0.2467 0.2467 H 0.1954 0.1952 0.1949 C 0.6900 0.6104 0.6122 N -0.8631 -0.8752 -0.8305 N -0.6883 -0.6947 -0.6976 C 0.8602 0.7148 0.6185 O -0.8875 -0.9386 -0.9244 C 0.1931 0.0914 0.3466 C 0.0023 -0.4143 -0.6212 H 0.2110 0.2190 0.2212 C -0.2792 0.1195 0.1080 C -0.2412 -0.2298 -0.2356 H 0.2353 0.2352 0.2352 C -0.1644 -0.1554 -0.1572 H 0.2191 0.2166 0.2143 C -0.3708 -0.2341 -0.2436 H 0.2309 0.2303 0.2299 C -0.3629 -0.2584 -0.2494 H 0.2171 0.2169 0.2164 C 0.5090 0.5813 0.5892 O -0.9283 -0.8438 -0.8396 H 0.2175 0.2175 0.2175 H 0.2236 0.2201 0.2193 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0634 -0.0330 0.0294 0.0773 0.1130 1 -> 3 0.1234 0.0568 0.0203 0.1374 0.0889 2 -> 3 -0.1933 -0.0898 -0.0238 0.2145 0.2888 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0860 0.2004 -0.0139 0.2185 -0.3540 1 -> 3 0.0914 -0.1213 -0.0046 0.1519 0.0303 2 -> 3 -0.1131 0.2209 -0.0008 0.2482 0.0191 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3750 1.1927 0.7117 -4.5756 -1.3343 0.5174 5.5276 1 -> 3 -0.9599 1.1839 0.7836 -2.0580 -0.4179 -0.5097 2.7581 2 -> 3 1.8675 -2.2448 -1.4479 4.0419 0.7589 1.1027 5.3621 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462745169 1.51 2 0.0215466225 1.43 3 0.0110308780 1.37 4 0.0029186576 1.32 5 0.0015214662 1.26 6 0.0004701068 1.21 7 0.0001964086 1.12 8 0.0000816316 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.76 sec ---------------------------- Energy calculation finished, energy: -7.613975281E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 1.8001E-05 Target: 1.0000E-06 converged? no Max step 4.7835E-03 Target: 1.8000E-03 converged? no RMS step 1.5028E-04 Target: 1.2000E-03 converged? yes Max grad 2.7071E-04 Target: 4.5000E-04 converged? yes RMS grad 1.0328E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.3155E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 25 is 2.491e-03 DFTD Energy: -0.2228487 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.63e-03 <<< >>> Purifying P... IDMP = 2.72e-05 <<< >>> Purifying P... IDMP = 1.33e-09 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3274151791 -757.1448727870 -757.1448727870 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1448727870 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7993523814 DISPERSION CONTRIBUTION TO ENERGY: -0.2228486683 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142343, -0.021029, 0.486897} ANGS QM DIPOLE MOMENT: {26.596004, 11.103378, -2.764418} (|D| = 28.952969) DEBYE MM DIPOLE MOMENT: {9.479841, 28.993909, -21.600367} (|D| = 37.377667) DEBYE TOT DIPOLE MOMENT: {36.075845, 40.097287, -24.364785} (|D| = 59.185317) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738784884 -761.3738784884 0.0007940290 2.41 2 -761.3738850233 -0.0000065349 0.0002839389 1.80 3 -761.3738857469 -0.0000007236 0.0001609187 1.68 4 -761.3738858829 -0.0000001360 0.0000791029 1.61 5 -761.3738859017 -0.0000000188 0.0000424237 1.53 6 -761.3738859064 -0.0000000047 0.0000220740 1.46 7 -761.3738859079 -0.0000000015 0.0000085384 1.42 8 -761.3738859082 -0.0000000003 0.0000034654 1.35 9 -761.3738859083 -0.0000000002 0.0000018179 1.29 10 -761.3738859083 0.0000000000 0.0000008266 1.31 Canonicalizing Orbitals... State Averaged Energy: -761.3738859082 Singlet state 1 energy: -761.43278004740432 Singlet state 1 weight: 0.33333333333333 0.97644526642943 X56 X57 -0.19992534565630 X57 X58 0.05020134215082 X56 A57 B58 0.05020134215082 X56 B57 A58 -0.02536329451337 X56 X58 Singlet state 2 energy: -761.39755198396824 Singlet state 2 weight: 0.33333333333333 -0.69366019815009 X56 A57 B58 -0.69366019815009 X56 B57 A58 0.13487028543012 X56 X58 0.06263619789392 A56 X57 B58 0.06263619789392 B56 X57 A58 -0.06177266693392 X57 X58 0.05918973337541 X56 X57 -0.04644992799980 A56 B57 X58 -0.04644992799980 B56 A57 X58 Singlet state 3 energy: -761.29132569330648 Singlet state 3 weight: 0.33333333333333 0.64287876565808 A56 B57 X58 0.64287876565808 B56 A57 X58 0.23892309001886 X56 X58 0.23196332748488 A56 X57 B58 0.23196332748488 B56 X57 A58 -0.09271430890400 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43278005 2 singlet -761.39755198 0.03522806 0.95860422 1293.38279558 3 singlet -761.29132569 0.14145435 3.84916818 322.10653013 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7048 8.4276 -2.0681 24.3066 2 10.5877 2.8985 4.0034 11.6845 3 11.4175 3.1082 4.9313 12.8195 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4562 0.7206 -0.6907 1.7654 0.0732 1 -> 3 -0.7793 -0.3642 -0.0631 0.8625 0.0701 2 -> 3 1.4830 0.7128 0.0882 1.6478 0.1923 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5503 -0.5516 -0.5517 H 0.2091 0.2062 0.2062 C -0.3254 -0.3253 -0.3255 H 0.2468 0.2468 0.2468 H 0.1954 0.1952 0.1948 C 0.6901 0.6104 0.6122 N -0.8632 -0.8754 -0.8306 N -0.6882 -0.6946 -0.6975 C 0.8602 0.7146 0.6183 O -0.8877 -0.9388 -0.9246 C 0.1933 0.0917 0.3469 C 0.0025 -0.4143 -0.6212 H 0.2111 0.2191 0.2213 C -0.2795 0.1193 0.1079 C -0.2411 -0.2295 -0.2354 H 0.2352 0.2351 0.2351 C -0.1643 -0.1553 -0.1571 H 0.2193 0.2167 0.2145 C -0.3707 -0.2344 -0.2438 H 0.2310 0.2304 0.2300 C -0.3631 -0.2583 -0.2493 H 0.2169 0.2167 0.2162 C 0.5091 0.5814 0.5893 O -0.9284 -0.8440 -0.8398 H 0.2175 0.2175 0.2175 H 0.2235 0.2201 0.2192 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0634 -0.0330 0.0293 0.0772 0.1128 1 -> 3 0.1234 0.0568 0.0203 0.1373 0.0889 2 -> 3 -0.1934 -0.0898 -0.0238 0.2145 0.2888 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0859 0.2003 -0.0140 0.2184 -0.3536 1 -> 3 0.0913 -0.1212 -0.0047 0.1518 0.0303 2 -> 3 -0.1130 0.2208 -0.0006 0.2480 0.0193 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3714 1.1913 0.7107 -4.5700 -1.3315 0.5178 5.5203 1 -> 3 -0.9601 1.1839 0.7835 -2.0581 -0.4182 -0.5103 2.7583 2 -> 3 1.8690 -2.2454 -1.4482 4.0436 0.7605 1.1037 5.3646 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462663550 1.52 2 0.0215458427 1.44 3 0.0110304592 1.38 4 0.0029190154 1.33 5 0.0015210530 1.27 6 0.0004700490 1.22 7 0.0001964217 1.15 8 0.0000815242 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.67 sec ---------------------------- Energy calculation finished, energy: -7.613975520E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 2.3921E-05 Target: 1.0000E-06 converged? no Max step 1.2243E-02 Target: 1.8000E-03 converged? no RMS step 3.2092E-04 Target: 1.2000E-03 converged? yes Max grad 4.8901E-04 Target: 4.5000E-04 converged? no RMS grad 1.3332E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.0501E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 26 is 6.087e-03 DFTD Energy: -0.2228546 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.60e-03 <<< >>> Purifying P... IDMP = 5.47e-05 <<< >>> Purifying P... IDMP = 5.27e-09 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3269122589 -757.1450084138 -757.1450084138 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1450084138 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7994880082 DISPERSION CONTRIBUTION TO ENERGY: -0.2228545630 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142341, -0.021026, 0.486897} ANGS QM DIPOLE MOMENT: {26.615120, 11.082333, -2.751889} (|D| = 28.961277) DEBYE MM DIPOLE MOMENT: {9.460558, 29.002353, -21.615905} (|D| = 37.388313) DEBYE TOT DIPOLE MOMENT: {36.075677, 40.084686, -24.367794} (|D| = 59.177917) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3737982571 -761.3737982571 0.0019903853 2.38 2 -761.3738303054 -0.0000320483 0.0006783922 1.86 3 -761.3738337455 -0.0000034401 0.0002719130 1.74 4 -761.3738343585 -0.0000006130 0.0001166469 1.68 5 -761.3738344058 -0.0000000473 0.0000701799 1.60 6 -761.3738344204 -0.0000000145 0.0000357462 1.54 7 -761.3738344246 -0.0000000043 0.0000154466 1.48 8 -761.3738344257 -0.0000000010 0.0000075793 1.40 9 -761.3738344260 -0.0000000004 0.0000037563 1.34 10 -761.3738344261 -0.0000000000 0.0000016627 1.27 11 -761.3738344262 -0.0000000001 0.0000007760 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3738344258 Singlet state 1 energy: -761.43282729358418 Singlet state 1 weight: 0.33333333333333 0.97653859682080 X56 X57 -0.19965060731684 X57 X58 0.04989908556410 X56 A57 B58 0.04989908556410 X56 B57 A58 -0.02502616993810 X56 X58 Singlet state 2 energy: -761.39756962250158 Singlet state 2 weight: 0.33333333333333 -0.69384526446605 X56 A57 B58 -0.69384526446605 X56 B57 A58 0.13409993586967 X56 X58 0.06220934537736 A56 X57 B58 0.06220934537736 B56 X57 A58 -0.06128736502720 X57 X58 0.05880822779108 X56 X57 -0.04593555857588 A56 B57 X58 -0.04593555857588 B56 A57 X58 Singlet state 3 energy: -761.29110636138216 Singlet state 3 weight: 0.33333333333333 0.64369180904150 A56 B57 X58 0.64369180904150 B56 A57 X58 0.23686275606749 X56 X58 0.23095530219654 A56 X57 B58 0.23095530219654 B56 X57 A58 -0.09179608375912 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282729 2 singlet -761.39756962 0.03525767 0.95940989 1292.29667675 3 singlet -761.29110636 0.14172093 3.85642214 321.50064540 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7338 8.4234 -2.0660 24.3320 2 10.5829 2.8765 4.0200 11.6805 3 11.4099 3.0828 4.9430 12.8111 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4470 0.7163 -0.6865 1.7544 0.0724 1 -> 3 -0.7761 -0.3619 -0.0620 0.8585 0.0696 2 -> 3 1.4847 0.7117 0.0874 1.6488 0.1930 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5501 -0.5515 -0.5516 H 0.2090 0.2062 0.2061 C -0.3252 -0.3251 -0.3254 H 0.2467 0.2467 0.2467 H 0.1953 0.1951 0.1947 C 0.6902 0.6105 0.6121 N -0.8632 -0.8754 -0.8307 N -0.6880 -0.6945 -0.6974 C 0.8605 0.7144 0.6175 O -0.8879 -0.9392 -0.9250 C 0.1941 0.0924 0.3478 C 0.0026 -0.4152 -0.6209 H 0.2112 0.2192 0.2214 C -0.2798 0.1194 0.1080 C -0.2408 -0.2289 -0.2349 H 0.2351 0.2350 0.2350 C -0.1647 -0.1557 -0.1576 H 0.2194 0.2169 0.2147 C -0.3705 -0.2348 -0.2442 H 0.2312 0.2306 0.2302 C -0.3637 -0.2578 -0.2490 H 0.2169 0.2166 0.2161 C 0.5089 0.5815 0.5893 O -0.9286 -0.8439 -0.8397 H 0.2174 0.2174 0.2174 H 0.2233 0.2198 0.2190 H 0.2007 0.2004 0.2001 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0630 -0.0328 0.0292 0.0768 0.1114 1 -> 3 0.1231 0.0565 0.0201 0.1370 0.0882 2 -> 3 -0.1940 -0.0898 -0.0238 0.2151 0.2897 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0859 0.1994 -0.0138 0.2175 -0.3503 1 -> 3 0.0908 -0.1207 -0.0051 0.1511 0.0300 2 -> 3 -0.1131 0.2209 -0.0001 0.2482 0.0198 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3598 1.1842 0.7067 -4.5454 -1.3248 0.5150 5.4910 1 -> 3 -0.9542 1.1791 0.7794 -2.0460 -0.4163 -0.5096 2.7436 2 -> 3 1.8708 -2.2501 -1.4501 4.0463 0.7635 1.1071 5.3709 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462472811 1.50 2 0.0215491292 1.42 3 0.0110206471 1.36 4 0.0029052503 1.32 5 0.0015129625 1.27 6 0.0004692307 1.22 7 0.0001961652 1.18 8 0.0000814720 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 69.30 sec ---------------------------- Energy calculation finished, energy: -7.613975696E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 1.7639E-05 Target: 1.0000E-06 converged? no Max step 2.8538E-02 Target: 1.8000E-03 converged? no RMS step 7.8089E-04 Target: 1.2000E-03 converged? yes Max grad 9.5279E-04 Target: 4.5000E-04 converged? no RMS grad 2.4379E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.9570E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 27 is 5.785e-03 DFTD Energy: -0.2228331 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.22e-03 <<< >>> Purifying P... IDMP = 8.59e-05 <<< >>> Purifying P... IDMP = 1.32e-08 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.3298382036 -757.1445142246 -757.1445142246 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1445142246 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7989938190 DISPERSION CONTRIBUTION TO ENERGY: -0.2228330850 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142338, -0.021022, 0.486895} ANGS QM DIPOLE MOMENT: {26.640268, 11.056868, -2.743291} (|D| = 28.973848) DEBYE MM DIPOLE MOMENT: {9.448912, 29.002733, -21.618332} (|D| = 37.387067) DEBYE TOT DIPOLE MOMENT: {36.089181, 40.059602, -24.361623} (|D| = 59.166623) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738334915 -761.3738334915 0.0016708256 2.43 2 -761.3738575952 -0.0000241037 0.0005764463 1.89 3 -761.3738601473 -0.0000025521 0.0002003116 1.76 4 -761.3738605612 -0.0000004139 0.0000522281 1.72 5 -761.3738605910 -0.0000000298 0.0000239105 1.62 6 -761.3738605952 -0.0000000042 0.0000134031 1.51 7 -761.3738605963 -0.0000000011 0.0000070710 1.45 8 -761.3738605964 -0.0000000002 0.0000034432 1.38 9 -761.3738605964 0.0000000000 0.0000016233 1.32 10 -761.3738605964 0.0000000001 0.0000009203 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3738605965 Singlet state 1 energy: -761.43274098406721 Singlet state 1 weight: 0.33333333333333 0.97646006580954 X56 X57 -0.20009023340941 X57 X58 0.04991661029704 X56 A57 B58 0.04991661029704 X56 B57 A58 -0.02490305323682 X56 X58 Singlet state 2 energy: -761.39760209566828 Singlet state 2 weight: 0.33333333333333 -0.69391872330249 X56 A57 B58 -0.69391872330249 X56 B57 A58 0.13366945084090 X56 X58 0.06178359005461 A56 X57 B58 0.06178359005461 B56 X57 A58 -0.06122492999971 X57 X58 0.05885329801873 X56 X57 -0.04604053687330 A56 B57 X58 -0.04604053687330 B56 A57 X58 Singlet state 3 energy: -761.29123870975707 Singlet state 3 weight: 0.33333333333333 0.64433329883934 A56 B57 X58 0.64433329883934 B56 A57 X58 0.23561327985117 X56 X58 0.22990633686421 A56 X57 B58 0.22990633686421 B56 X57 A58 -0.09133576870846 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43274098 2 singlet -761.39760210 0.03513889 0.95617765 1296.66512648 3 singlet -761.29123871 0.14150227 3.85047216 321.99744769 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7569 8.4076 -2.0594 24.3476 2 10.5936 2.8623 4.0262 11.6888 3 11.4388 3.0746 4.9484 12.8369 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4441 0.7138 -0.6843 1.7502 0.0718 1 -> 3 -0.7738 -0.3596 -0.0620 0.8556 0.0691 2 -> 3 1.4883 0.7112 0.0877 1.6518 0.1935 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5501 -0.5515 -0.5516 H 0.2091 0.2062 0.2061 C -0.3250 -0.3249 -0.3252 H 0.2466 0.2466 0.2466 H 0.1952 0.1950 0.1947 C 0.6902 0.6102 0.6121 N -0.8633 -0.8755 -0.8309 N -0.6881 -0.6946 -0.6975 C 0.8602 0.7142 0.6180 O -0.8879 -0.9392 -0.9248 C 0.1940 0.0921 0.3481 C 0.0032 -0.4145 -0.6219 H 0.2110 0.2190 0.2212 C -0.2802 0.1192 0.1080 C -0.2398 -0.2279 -0.2339 H 0.2349 0.2347 0.2348 C -0.1645 -0.1555 -0.1574 H 0.2196 0.2170 0.2148 C -0.3709 -0.2352 -0.2446 H 0.2313 0.2307 0.2303 C -0.3635 -0.2577 -0.2489 H 0.2169 0.2166 0.2161 C 0.5088 0.5816 0.5893 O -0.9290 -0.8443 -0.8401 H 0.2175 0.2175 0.2175 H 0.2232 0.2197 0.2189 H 0.2007 0.2003 0.2001 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0626 -0.0326 0.0289 0.0763 0.1104 1 -> 3 0.1226 0.0561 0.0200 0.1363 0.0875 2 -> 3 -0.1941 -0.0896 -0.0238 0.2151 0.2901 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0864 0.1986 -0.0141 0.2170 -0.3497 1 -> 3 0.0904 -0.1202 -0.0054 0.1504 0.0299 2 -> 3 -0.1130 0.2212 0.0004 0.2483 0.0198 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3491 1.1814 0.7030 -4.5337 -1.3169 0.5139 5.4737 1 -> 3 -0.9515 1.1743 0.7757 -2.0423 -0.4154 -0.5066 2.7361 2 -> 3 1.8736 -2.2507 -1.4498 4.0563 0.7649 1.1065 5.3797 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462528876 1.52 2 0.0215215793 1.44 3 0.0109890499 1.39 4 0.0029122409 1.33 5 0.0015162439 1.32 6 0.0004690560 1.21 7 0.0001963184 1.12 8 0.0000815458 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.06 sec ---------------------------- Energy calculation finished, energy: -7.613976021E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 3.2473E-05 Target: 1.0000E-06 converged? no Max step 2.8422E-02 Target: 1.8000E-03 converged? no RMS step 7.4047E-04 Target: 1.2000E-03 converged? yes Max grad 3.6831E-04 Target: 4.5000E-04 converged? yes RMS grad 1.2155E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.6516E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 28 is 2.766e-03 DFTD Energy: -0.2228267 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.93e-03 <<< >>> Purifying P... IDMP = 1.02e-04 <<< >>> Purifying P... IDMP = 1.86e-08 <<< >>> Purifying P... IDMP = 3.66e-15 <<< 1 0.3359519702 -757.1441619688 -757.1441619688 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1441619688 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7986415632 DISPERSION CONTRIBUTION TO ENERGY: -0.2228266984 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142337, -0.021021, 0.486894} ANGS QM DIPOLE MOMENT: {26.650194, 11.045475, -2.739222} (|D| = 28.978245) DEBYE MM DIPOLE MOMENT: {9.450306, 28.999615, -21.615442} (|D| = 37.383329) DEBYE TOT DIPOLE MOMENT: {36.100500, 40.045090, -24.354664} (|D| = 59.160840) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738558041 -761.3738558041 0.0007138628 2.41 2 -761.3738615546 -0.0000057506 0.0002441613 1.81 3 -761.3738621662 -0.0000006116 0.0000876387 1.70 4 -761.3738622683 -0.0000001021 0.0000442461 1.63 5 -761.3738622784 -0.0000000102 0.0000133421 1.54 6 -761.3738622800 -0.0000000016 0.0000077173 1.45 7 -761.3738622806 -0.0000000006 0.0000042052 1.41 8 -761.3738622807 -0.0000000002 0.0000023666 1.35 9 -761.3738622807 0.0000000000 0.0000013639 1.29 10 -761.3738622807 0.0000000000 0.0000005924 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3738622807 Singlet state 1 energy: -761.43271137677527 Singlet state 1 weight: 0.33333333333333 0.97644275064975 X56 X57 -0.20024657727046 X57 X58 0.04984891758980 X56 A57 B58 0.04984891758980 X56 B57 A58 -0.02477076732613 X56 X58 Singlet state 2 energy: -761.39762379437968 Singlet state 2 weight: 0.33333333333333 -0.69399630130379 X56 A57 B58 -0.69399630130379 X56 B57 A58 0.13328978621225 X56 X58 0.06146488070695 A56 X57 B58 0.06146488070695 B56 X57 A58 -0.06108901586296 X57 X58 0.05877844687929 X56 X57 -0.04598621340973 A56 B57 X58 -0.04598621340973 B56 A57 X58 Singlet state 3 energy: -761.29125167102711 Singlet state 3 weight: 0.33333333333333 0.64482928215006 A56 B57 X58 0.64482928215006 B56 A57 X58 0.23461476134116 X56 X58 0.22911263697823 A56 X57 B58 0.22911263697823 B56 X57 A58 -0.09093059220149 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43271138 2 singlet -761.39762379 0.03508758 0.95478154 1298.56114497 3 singlet -761.29125167 0.14145971 3.84931381 322.09434432 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7710 8.4013 -2.0581 24.3585 2 10.5935 2.8545 4.0317 11.6887 3 11.4457 3.0684 4.9523 12.8431 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4409 0.7119 -0.6823 1.7460 0.0713 1 -> 3 -0.7718 -0.3579 -0.0619 0.8530 0.0686 2 -> 3 1.4903 0.7109 0.0877 1.6535 0.1939 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5500 -0.5514 -0.5515 H 0.2090 0.2061 0.2061 C -0.3250 -0.3249 -0.3251 H 0.2465 0.2465 0.2465 H 0.1952 0.1950 0.1947 C 0.6902 0.6102 0.6121 N -0.8633 -0.8755 -0.8310 N -0.6883 -0.6947 -0.6976 C 0.8602 0.7141 0.6183 O -0.8876 -0.9389 -0.9245 C 0.1940 0.0917 0.3480 C 0.0034 -0.4144 -0.6223 H 0.2108 0.2188 0.2210 C -0.2803 0.1192 0.1082 C -0.2393 -0.2274 -0.2335 H 0.2349 0.2347 0.2347 C -0.1647 -0.1555 -0.1574 H 0.2195 0.2169 0.2147 C -0.3712 -0.2352 -0.2446 H 0.2313 0.2307 0.2303 C -0.3635 -0.2577 -0.2489 H 0.2171 0.2168 0.2163 C 0.5087 0.5816 0.5893 O -0.9292 -0.8443 -0.8402 H 0.2175 0.2175 0.2175 H 0.2231 0.2196 0.2188 H 0.2007 0.2003 0.2001 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0624 -0.0324 0.0288 0.0760 0.1098 1 -> 3 0.1222 0.0558 0.0200 0.1358 0.0869 2 -> 3 -0.1944 -0.0895 -0.0239 0.2153 0.2906 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0868 0.1979 -0.0141 0.2166 -0.3490 1 -> 3 0.0901 -0.1198 -0.0055 0.1500 0.0298 2 -> 3 -0.1129 0.2215 0.0006 0.2486 0.0197 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3438 1.1790 0.7008 -4.5261 -1.3136 0.5122 5.4633 1 -> 3 -0.9481 1.1703 0.7726 -2.0367 -0.4139 -0.5043 2.7275 2 -> 3 1.8738 -2.2517 -1.4495 4.0603 0.7648 1.1063 5.3831 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462577478 1.52 2 0.0215069738 1.44 3 0.0109692465 1.38 4 0.0029121658 1.33 5 0.0015162565 1.27 6 0.0004687673 1.22 7 0.0001962747 1.14 8 0.0000816471 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.71 sec ---------------------------- Energy calculation finished, energy: -7.613976238E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 2.1699E-05 Target: 1.0000E-06 converged? no Max step 1.4758E-02 Target: 1.8000E-03 converged? no RMS step 3.4592E-04 Target: 1.2000E-03 converged? yes Max grad 2.3538E-04 Target: 4.5000E-04 converged? yes RMS grad 8.7622E-06 Target: 3.0000E-04 converged? yes Predicted step length 6.3350E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 29 is 3.744e-03 **** resetting density **** DFTD Energy: -0.2228240 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.09e-14 <<< 1 0.3440879115 -757.1446387972 -757.1446387972 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1446387972 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7991183916 DISPERSION CONTRIBUTION TO ENERGY: -0.2228240367 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142334, -0.021018, 0.486892} ANGS QM DIPOLE MOMENT: {26.629993, 11.021590, -2.759481} (|D| = 28.952490) DEBYE MM DIPOLE MOMENT: {9.458016, 28.993655, -21.616974} (|D| = 37.381542) DEBYE TOT DIPOLE MOMENT: {36.088008, 40.015245, -24.376455} (|D| = 59.141996) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738243061 -761.3738243061 0.0011160569 2.41 2 -761.3738339393 -0.0000096332 0.0003858446 1.84 3 -761.3738349479 -0.0000010087 0.0001391133 1.72 4 -761.3738351128 -0.0000001648 0.0000619531 1.65 5 -761.3738351293 -0.0000000166 0.0000175401 1.56 6 -761.3738351321 -0.0000000028 0.0000109032 1.47 7 -761.3738351333 -0.0000000012 0.0000068077 1.44 8 -761.3738351336 -0.0000000003 0.0000039118 1.37 9 -761.3738351337 -0.0000000001 0.0000021593 1.32 10 -761.3738351337 -0.0000000001 0.0000008640 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3738351336 Singlet state 1 energy: -761.43266563572547 Singlet state 1 weight: 0.33333333333333 0.97643610299085 X56 X57 -0.20034349196548 X57 X58 0.04980458042410 X56 A57 B58 0.04980458042410 X56 B57 A58 -0.02458348783634 X56 X58 Singlet state 2 energy: -761.39763605014662 Singlet state 2 weight: 0.33333333333333 -0.69410726712236 X56 A57 B58 -0.69410726712236 X56 B57 A58 0.13273337308081 X56 X58 0.06104710805111 A56 X57 B58 0.06104710805111 B56 X57 A58 -0.06087409852721 X57 X58 0.05874418066322 X56 X57 -0.04583678484761 A56 B57 X58 -0.04583678484761 B56 A57 X58 Singlet state 3 energy: -761.29120371492922 Singlet state 3 weight: 0.33333333333333 0.64550940501956 A56 B57 X58 0.64550940501956 B56 A57 X58 0.23321939535448 X56 X58 0.22802928345189 A56 X57 B58 0.22802928345189 B56 X57 A58 -0.09035860233513 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43266564 2 singlet -761.39763605 0.03502959 0.95320336 1300.71111082 3 singlet -761.29120371 0.14146192 3.84937408 322.08930088 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7879 8.3910 -2.0545 24.3705 2 10.5885 2.8410 4.0435 11.6849 3 11.4446 3.0548 4.9623 12.8427 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4366 0.7093 -0.6799 1.7404 0.0707 1 -> 3 -0.7689 -0.3557 -0.0615 0.8494 0.0680 2 -> 3 1.4926 0.7103 0.0876 1.6553 0.1944 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5498 -0.5512 -0.5513 H 0.2090 0.2061 0.2060 C -0.3249 -0.3248 -0.3251 H 0.2464 0.2464 0.2464 H 0.1952 0.1950 0.1947 C 0.6903 0.6101 0.6121 N -0.8634 -0.8755 -0.8312 N -0.6885 -0.6949 -0.6978 C 0.8602 0.7141 0.6183 O -0.8873 -0.9387 -0.9243 C 0.1941 0.0915 0.3482 C 0.0036 -0.4146 -0.6228 H 0.2105 0.2186 0.2208 C -0.2802 0.1192 0.1083 C -0.2388 -0.2270 -0.2331 H 0.2348 0.2347 0.2347 C -0.1649 -0.1556 -0.1576 H 0.2193 0.2167 0.2145 C -0.3716 -0.2352 -0.2445 H 0.2312 0.2307 0.2302 C -0.3634 -0.2576 -0.2488 H 0.2174 0.2172 0.2167 C 0.5085 0.5815 0.5891 O -0.9291 -0.8440 -0.8398 H 0.2175 0.2175 0.2175 H 0.2230 0.2196 0.2187 H 0.2007 0.2003 0.2001 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0621 -0.0323 0.0286 0.0756 0.1089 1 -> 3 0.1218 0.0554 0.0199 0.1353 0.0862 2 -> 3 -0.1948 -0.0895 -0.0239 0.2156 0.2913 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0873 0.1971 -0.0141 0.2160 -0.3478 1 -> 3 0.0896 -0.1194 -0.0057 0.1494 0.0295 2 -> 3 -0.1127 0.2219 0.0009 0.2489 0.0196 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3366 1.1766 0.6979 -4.5175 -1.3087 0.5094 5.4509 1 -> 3 -0.9435 1.1652 0.7683 -2.0282 -0.4121 -0.5020 2.7154 2 -> 3 1.8742 -2.2537 -1.4491 4.0641 0.7652 1.1071 5.3871 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462568693 1.52 2 0.0214867582 1.44 3 0.0109418426 1.38 4 0.0029071543 1.33 5 0.0015139362 1.27 6 0.0004682404 1.22 7 0.0001961359 1.14 8 0.0000818358 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.64 sec ---------------------------- Energy calculation finished, energy: -7.613976361E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 1.2256E-05 Target: 1.0000E-06 converged? no Max step 1.9498E-02 Target: 1.8000E-03 converged? no RMS step 4.7111E-04 Target: 1.2000E-03 converged? yes Max grad 5.0096E-04 Target: 4.5000E-04 converged? no RMS grad 1.2110E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.1129E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 30 is 3.545e-03 DFTD Energy: -0.2228173 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.15e-03 <<< >>> Purifying P... IDMP = 1.59e-06 <<< >>> Purifying P... IDMP = 1.67e-15 <<< 1 0.3517594174 -757.1443616214 -757.1443616214 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1443616214 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7988412159 DISPERSION CONTRIBUTION TO ENERGY: -0.2228172667 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142332, -0.021016, 0.486891} ANGS QM DIPOLE MOMENT: {26.641713, 11.008544, -2.753092} (|D| = 28.957701) DEBYE MM DIPOLE MOMENT: {9.466825, 28.989678, -21.620258} (|D| = 37.382586) DEBYE TOT DIPOLE MOMENT: {36.108538, 39.998221, -24.373350} (|D| = 59.141732) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738176473 -761.3738176473 0.0012116879 2.41 2 -761.3738256301 -0.0000079827 0.0004188109 1.82 3 -761.3738264465 -0.0000008164 0.0001499451 1.70 4 -761.3738265708 -0.0000001243 0.0000327199 1.63 5 -761.3738265788 -0.0000000081 0.0000139094 1.51 6 -761.3738265799 -0.0000000011 0.0000061402 1.42 7 -761.3738265801 -0.0000000003 0.0000031422 1.36 8 -761.3738265800 0.0000000001 0.0000013900 1.28 9 -761.3738265799 0.0000000001 0.0000009036 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3738265802 Singlet state 1 energy: -761.43262219357189 Singlet state 1 weight: 0.33333333333333 0.97642321540520 X56 X57 -0.20040550297477 X57 X58 0.04984757794593 X56 A57 B58 0.04984757794593 X56 B57 A58 -0.02450409638741 X56 X58 Singlet state 2 energy: -761.39764987736089 Singlet state 2 weight: 0.33333333333333 -0.69415847630660 X56 A57 B58 -0.69415847630660 X56 B57 A58 0.13246691078625 X56 X58 0.06083061089929 A56 X57 B58 0.06083061089929 B56 X57 A58 -0.06079366432188 X57 X58 0.05881696730619 X56 X57 -0.04574114876462 A56 B57 X58 -0.04574114876462 B56 A57 X58 Singlet state 3 energy: -761.29120766980350 Singlet state 3 weight: 0.33333333333333 0.64589584068461 A56 B57 X58 0.64589584068461 B56 A57 X58 0.23246989109804 X56 X58 0.22738203893141 A56 X57 B58 0.22738203893141 B56 X57 A58 -0.09005006725225 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262219 2 singlet -761.39764988 0.03497232 0.95164499 1302.84110709 3 singlet -761.29120767 0.14141452 3.84808434 322.19725355 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8004 8.3822 -2.0487 24.3786 2 10.5938 2.8319 4.0485 11.6893 3 11.4519 3.0451 4.9673 12.8488 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4347 0.7081 -0.6785 1.7378 0.0704 1 -> 3 -0.7676 -0.3543 -0.0611 0.8477 0.0677 2 -> 3 1.4943 0.7096 0.0874 1.6565 0.1947 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5496 -0.5510 -0.5511 H 0.2089 0.2060 0.2060 C -0.3249 -0.3248 -0.3250 H 0.2463 0.2463 0.2464 H 0.1952 0.1950 0.1946 C 0.6904 0.6101 0.6121 N -0.8635 -0.8757 -0.8314 N -0.6886 -0.6951 -0.6980 C 0.8603 0.7141 0.6184 O -0.8872 -0.9386 -0.9242 C 0.1942 0.0915 0.3483 C 0.0036 -0.4148 -0.6232 H 0.2104 0.2185 0.2206 C -0.2806 0.1191 0.1083 C -0.2382 -0.2263 -0.2325 H 0.2349 0.2347 0.2347 C -0.1650 -0.1556 -0.1575 H 0.2192 0.2166 0.2143 C -0.3717 -0.2352 -0.2445 H 0.2311 0.2306 0.2301 C -0.3634 -0.2575 -0.2488 H 0.2177 0.2174 0.2169 C 0.5084 0.5814 0.5890 O -0.9292 -0.8440 -0.8399 H 0.2175 0.2175 0.2175 H 0.2230 0.2195 0.2187 H 0.2007 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0322 0.0285 0.0754 0.1084 1 -> 3 0.1215 0.0552 0.0198 0.1349 0.0858 2 -> 3 -0.1950 -0.0893 -0.0239 0.2158 0.2916 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0876 0.1966 -0.0141 0.2157 -0.3474 1 -> 3 0.0892 -0.1191 -0.0059 0.1489 0.0294 2 -> 3 -0.1125 0.2220 0.0012 0.2489 0.0195 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3325 1.1750 0.6958 -4.5129 -1.3057 0.5083 5.4438 1 -> 3 -0.9413 1.1624 0.7655 -2.0239 -0.4112 -0.5014 2.7092 2 -> 3 1.8750 -2.2544 -1.4479 4.0667 0.7657 1.1086 5.3896 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462467814 1.52 2 0.0214655294 1.44 3 0.0109176682 1.38 4 0.0029052247 1.33 5 0.0015122453 1.26 6 0.0004672612 1.23 7 0.0001957099 1.14 8 0.0000815839 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 66.28 sec ---------------------------- Energy calculation finished, energy: -7.613976499E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 1.3827E-05 Target: 1.0000E-06 converged? no Max step 1.7535E-02 Target: 1.8000E-03 converged? no RMS step 4.5459E-04 Target: 1.2000E-03 converged? yes Max grad 5.6723E-04 Target: 4.5000E-04 converged? no RMS grad 1.5233E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.4759E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 31 is 1.322e-03 DFTD Energy: -0.2228175 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.55e-03 <<< >>> Purifying P... IDMP = 3.08e-06 <<< >>> Purifying P... IDMP = 1.70e-11 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3548175377 -757.1443870160 -757.1443870160 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1443870160 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7988666104 DISPERSION CONTRIBUTION TO ENERGY: -0.2228174887 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142331, -0.021014, 0.486891} ANGS QM DIPOLE MOMENT: {26.643913, 11.002762, -2.751494} (|D| = 28.957376) DEBYE MM DIPOLE MOMENT: {9.471633, 28.988256, -21.626117} (|D| = 37.386090) DEBYE TOT DIPOLE MOMENT: {36.115546, 39.991017, -24.377611} (|D| = 59.142896) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738269078 -761.3738269078 0.0005307638 2.42 2 -761.3738284333 -0.0000015255 0.0001863916 1.75 3 -761.3738285977 -0.0000001644 0.0000660317 1.63 4 -761.3738286263 -0.0000000286 0.0000194323 1.55 5 -761.3738286290 -0.0000000028 0.0000107135 1.46 6 -761.3738286297 -0.0000000007 0.0000055851 1.39 7 -761.3738286297 -0.0000000000 0.0000026694 1.33 8 -761.3738286298 -0.0000000000 0.0000010985 1.26 9 -761.3738286297 0.0000000000 0.0000005709 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3738286297 Singlet state 1 energy: -761.43263001892467 Singlet state 1 weight: 0.33333333333333 0.97643397983338 X56 X57 -0.20030287499921 X57 X58 0.04992838926999 X56 A57 B58 0.04992838926999 X56 B57 A58 -0.02451488782913 X56 X58 Singlet state 2 energy: -761.39766323316940 Singlet state 2 weight: 0.33333333333333 -0.69415625765725 X56 A57 B58 -0.69415625765725 X56 B57 A58 0.13247492978039 X56 X58 0.06085269354718 A56 X57 B58 0.06085269354718 B56 X57 A58 -0.06079597886473 X57 X58 0.05892914886724 X56 X57 -0.04566002975254 A56 B57 X58 -0.04566002975254 B56 A57 X58 Singlet state 3 energy: -761.29119263691632 Singlet state 3 weight: 0.33333333333333 0.64590514759883 A56 B57 X58 0.64590514759883 B56 A57 X58 0.23244072731021 X56 X58 0.22737479231601 A56 X57 B58 0.22737479231601 B56 X57 A58 -0.09002531826900 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43263002 2 singlet -761.39766323 0.03496679 0.95149449 1303.04716850 3 singlet -761.29119264 0.14143738 3.84870635 322.14518201 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7999 8.3768 -2.0452 24.3760 2 10.5946 2.8274 4.0511 11.6898 3 11.4478 3.0382 4.9707 12.8449 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4351 0.7081 -0.6788 1.7382 0.0704 1 -> 3 -0.7679 -0.3543 -0.0609 0.8479 0.0678 2 -> 3 1.4942 0.7092 0.0870 1.6562 0.1947 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5496 -0.5510 -0.5511 H 0.2089 0.2060 0.2060 C -0.3249 -0.3248 -0.3250 H 0.2464 0.2464 0.2464 H 0.1952 0.1950 0.1946 C 0.6904 0.6102 0.6120 N -0.8637 -0.8759 -0.8315 N -0.6886 -0.6950 -0.6979 C 0.8604 0.7141 0.6182 O -0.8873 -0.9388 -0.9243 C 0.1944 0.0918 0.3486 C 0.0035 -0.4150 -0.6231 H 0.2104 0.2185 0.2207 C -0.2807 0.1190 0.1082 C -0.2382 -0.2263 -0.2325 H 0.2349 0.2347 0.2348 C -0.1649 -0.1556 -0.1575 H 0.2191 0.2166 0.2143 C -0.3717 -0.2353 -0.2445 H 0.2311 0.2305 0.2301 C -0.3634 -0.2575 -0.2487 H 0.2177 0.2174 0.2169 C 0.5084 0.5814 0.5890 O -0.9290 -0.8438 -0.8397 H 0.2175 0.2175 0.2174 H 0.2229 0.2195 0.2186 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0322 0.0285 0.0754 0.1084 1 -> 3 0.1216 0.0552 0.0198 0.1350 0.0859 2 -> 3 -0.1950 -0.0893 -0.0238 0.2158 0.2916 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0875 0.1966 -0.0141 0.2157 -0.3474 1 -> 3 0.0892 -0.1191 -0.0060 0.1489 0.0293 2 -> 3 -0.1124 0.2218 0.0013 0.2487 0.0195 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3319 1.1756 0.6954 -4.5146 -1.3045 0.5083 5.4447 1 -> 3 -0.9415 1.1628 0.7654 -2.0236 -0.4114 -0.5025 2.7095 2 -> 3 1.8754 -2.2548 -1.4474 4.0655 0.7663 1.1101 5.3893 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462337403 1.52 2 0.0214589162 1.44 3 0.0109129566 1.38 4 0.0029018845 1.33 5 0.0015103887 1.27 6 0.0004669274 1.22 7 0.0001955391 1.14 8 0.0000814929 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.73 sec ---------------------------- Energy calculation finished, energy: -7.613976632E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 1.3356E-05 Target: 1.0000E-06 converged? no Max step 6.8914E-03 Target: 1.8000E-03 converged? no RMS step 1.8413E-04 Target: 1.2000E-03 converged? yes Max grad 3.1635E-04 Target: 4.5000E-04 converged? yes RMS grad 9.9597E-06 Target: 3.0000E-04 converged? yes Predicted step length 6.1007E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 32 is 3.288e-03 DFTD Energy: -0.2228132 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.57e-03 <<< >>> Purifying P... IDMP = 8.75e-06 <<< >>> Purifying P... IDMP = 1.38e-10 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3608895022 -757.1444419358 -757.1444419358 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1444419358 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7989215303 DISPERSION CONTRIBUTION TO ENERGY: -0.2228131777 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.021011, 0.486892} ANGS QM DIPOLE MOMENT: {26.649198, 10.989626, -2.747916} (|D| = 28.956910) DEBYE MM DIPOLE MOMENT: {9.477349, 28.985839, -21.641527} (|D| = 37.394581) DEBYE TOT DIPOLE MOMENT: {36.126547, 39.975464, -24.389443} (|D| = 59.143977) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738272112 -761.3738272112 0.0012900196 2.36 2 -761.3738370771 -0.0000098659 0.0004514635 1.80 3 -761.3738381572 -0.0000010802 0.0001585015 1.68 4 -761.3738383494 -0.0000001921 0.0000477062 1.61 5 -761.3738383701 -0.0000000207 0.0000259561 1.52 6 -761.3738383743 -0.0000000043 0.0000135537 1.45 7 -761.3738383753 -0.0000000010 0.0000065246 1.40 8 -761.3738383756 -0.0000000003 0.0000027350 1.36 9 -761.3738383758 -0.0000000001 0.0000014948 1.31 10 -761.3738383758 -0.0000000000 0.0000006541 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3738383756 Singlet state 1 energy: -761.43262379786938 Singlet state 1 weight: 0.33333333333333 0.97642913093870 X56 X57 -0.20017977087541 X57 X58 0.05018597246543 X56 A57 B58 0.05018597246543 X56 B57 A58 -0.02460472565539 X56 X58 Singlet state 2 energy: -761.39767985335311 Singlet state 2 weight: 0.33333333333333 -0.69411408406351 X56 A57 B58 -0.69411408406351 X56 B57 A58 0.13263520236099 X56 X58 0.06095230277142 A56 X57 B58 0.06095230277142 B56 X57 A58 -0.06090776199257 X57 X58 0.05928339993724 X56 X57 -0.04563187646080 A56 B57 X58 -0.04563187646080 B56 A57 X58 Singlet state 3 energy: -761.29121147546584 Singlet state 3 weight: 0.33333333333333 0.64577853860098 A56 B57 X58 0.64577853860098 B56 A57 X58 0.23270032027662 X56 X58 0.22758065120092 A56 X57 B58 0.22758065120092 B56 X57 A58 -0.09011971674954 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262380 2 singlet -761.39767985 0.03494394 0.95087295 1303.89891012 3 singlet -761.29121148 0.14141232 3.84802444 322.20226919 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7960 8.3630 -2.0358 24.3668 2 10.5988 2.8166 4.0545 11.6922 3 11.4454 3.0245 4.9768 12.8418 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4380 0.7091 -0.6803 1.7417 0.0707 1 -> 3 -0.7692 -0.3547 -0.0607 0.8493 0.0680 2 -> 3 1.4937 0.7082 0.0864 1.6554 0.1945 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5495 -0.5509 -0.5510 H 0.2090 0.2061 0.2060 C -0.3249 -0.3248 -0.3250 H 0.2465 0.2465 0.2465 H 0.1952 0.1950 0.1946 C 0.6904 0.6103 0.6120 N -0.8641 -0.8763 -0.8318 N -0.6884 -0.6949 -0.6978 C 0.8605 0.7141 0.6179 O -0.8878 -0.9392 -0.9247 C 0.1945 0.0924 0.3491 C 0.0033 -0.4150 -0.6232 H 0.2106 0.2186 0.2208 C -0.2810 0.1186 0.1080 C -0.2381 -0.2262 -0.2324 H 0.2349 0.2347 0.2347 C -0.1646 -0.1554 -0.1574 H 0.2191 0.2166 0.2143 C -0.3717 -0.2355 -0.2447 H 0.2309 0.2303 0.2299 C -0.3635 -0.2575 -0.2487 H 0.2175 0.2172 0.2167 C 0.5085 0.5814 0.5890 O -0.9284 -0.8434 -0.8392 H 0.2174 0.2174 0.2174 H 0.2229 0.2194 0.2186 H 0.2008 0.2005 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0322 0.0286 0.0755 0.1087 1 -> 3 0.1218 0.0552 0.0197 0.1352 0.0861 2 -> 3 -0.1949 -0.0892 -0.0237 0.2157 0.2913 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1968 -0.0141 0.2158 -0.3478 1 -> 3 0.0891 -0.1190 -0.0063 0.1488 0.0294 2 -> 3 -0.1122 0.2214 0.0017 0.2482 0.0195 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3326 1.1787 0.6950 -4.5232 -1.3026 0.5090 5.4524 1 -> 3 -0.9439 1.1651 0.7662 -2.0266 -0.4128 -0.5053 2.7145 2 -> 3 1.8772 -2.2547 -1.4462 4.0641 0.7682 1.1131 5.3894 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462144291 1.49 2 0.0214487033 1.45 3 0.0109067842 1.39 4 0.0028995709 1.31 5 0.0015086562 1.23 6 0.0004664014 1.19 7 0.0001952536 1.11 8 0.0000812600 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.40 sec ---------------------------- Energy calculation finished, energy: -7.613976799E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 1.6620E-05 Target: 1.0000E-06 converged? no Max step 1.7073E-02 Target: 1.8000E-03 converged? no RMS step 4.5369E-04 Target: 1.2000E-03 converged? yes Max grad 2.4778E-04 Target: 4.5000E-04 converged? yes RMS grad 8.0187E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.5611E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 33 is 1.980e-03 DFTD Energy: -0.2228075 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.19e-03 <<< >>> Purifying P... IDMP = 1.36e-05 <<< >>> Purifying P... IDMP = 3.32e-10 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3634527906 -757.1444588434 -757.1444588434 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1444588434 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7989384378 DISPERSION CONTRIBUTION TO ENERGY: -0.2228074846 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142330, -0.021010, 0.486891} ANGS QM DIPOLE MOMENT: {26.653068, 10.981278, -2.749116} (|D| = 28.957419) DEBYE MM DIPOLE MOMENT: {9.477268, 28.987444, -21.640786} (|D| = 37.395376) DEBYE TOT DIPOLE MOMENT: {36.130336, 39.968721, -24.389902} (|D| = 59.141924) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738340308 -761.3738340308 0.0007133463 2.38 2 -761.3738364918 -0.0000024611 0.0002407850 1.72 3 -761.3738367489 -0.0000002570 0.0000852673 1.60 4 -761.3738367898 -0.0000000410 0.0000159775 1.55 5 -761.3738367923 -0.0000000024 0.0000056938 1.61 6 -761.3738367927 -0.0000000005 0.0000031249 1.39 7 -761.3738367928 -0.0000000001 0.0000019227 1.34 8 -761.3738367929 -0.0000000000 0.0000011544 1.27 9 -761.3738367929 0.0000000000 0.0000006852 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3738367926 Singlet state 1 energy: -761.43264150789207 Singlet state 1 weight: 0.33333333333333 0.97645646320479 X56 X57 -0.20004163870977 X57 X58 0.05017766399453 X56 A57 B58 0.05017766399453 X56 B57 A58 -0.02459158422517 X56 X58 Singlet state 2 energy: -761.39769012796216 Singlet state 2 weight: 0.33333333333333 -0.69412415839754 X56 A57 B58 -0.69412415839754 X56 B57 A58 0.13263550688663 X56 X58 0.06095582920622 A56 X57 B58 0.06095582920622 B56 X57 A58 -0.06087181471008 X57 X58 0.05927441968539 X56 X57 -0.04550311465803 A56 B57 X58 -0.04550311465803 B56 A57 X58 Singlet state 3 energy: -761.29117874206815 Singlet state 3 weight: 0.33333333333333 0.64580722730191 A56 B57 X58 0.64580722730191 B56 A57 X58 0.23257213717144 X56 X58 0.22758176073198 A56 X57 B58 0.22758176073198 B56 X57 A58 -0.09002989849139 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43264151 2 singlet -761.39769013 0.03495138 0.95107528 1303.62152400 3 singlet -761.29117874 0.14146277 3.84939708 322.08737688 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.7985 8.3558 -2.0357 24.3667 2 10.6013 2.8095 4.0542 11.6926 3 11.4433 3.0151 4.9764 12.8376 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4376 0.7088 -0.6801 1.7411 0.0706 1 -> 3 -0.7694 -0.3546 -0.0603 0.8493 0.0680 2 -> 3 1.4937 0.7077 0.0860 1.6551 0.1945 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5495 -0.5509 -0.5510 H 0.2089 0.2060 0.2060 C -0.3248 -0.3248 -0.3250 H 0.2465 0.2465 0.2465 H 0.1952 0.1949 0.1946 C 0.6905 0.6104 0.6120 N -0.8641 -0.8763 -0.8318 N -0.6884 -0.6948 -0.6977 C 0.8605 0.7141 0.6177 O -0.8878 -0.9392 -0.9248 C 0.1946 0.0927 0.3492 C 0.0031 -0.4154 -0.6230 H 0.2106 0.2187 0.2209 C -0.2812 0.1185 0.1078 C -0.2379 -0.2260 -0.2321 H 0.2348 0.2346 0.2346 C -0.1645 -0.1553 -0.1573 H 0.2191 0.2166 0.2144 C -0.3717 -0.2356 -0.2448 H 0.2309 0.2303 0.2299 C -0.3636 -0.2575 -0.2487 H 0.2174 0.2171 0.2166 C 0.5086 0.5814 0.5890 O -0.9283 -0.8433 -0.8391 H 0.2174 0.2174 0.2173 H 0.2229 0.2194 0.2186 H 0.2008 0.2005 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0322 0.0286 0.0755 0.1087 1 -> 3 0.1218 0.0552 0.0197 0.1352 0.0862 2 -> 3 -0.1950 -0.0892 -0.0237 0.2158 0.2914 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1968 -0.0139 0.2158 -0.3477 1 -> 3 0.0890 -0.1190 -0.0064 0.1488 0.0294 2 -> 3 -0.1121 0.2213 0.0019 0.2481 0.0196 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3316 1.1787 0.6942 -4.5232 -1.3015 0.5085 5.4516 1 -> 3 -0.9436 1.1652 0.7659 -2.0255 -0.4128 -0.5061 2.7137 2 -> 3 1.8771 -2.2551 -1.4460 4.0627 0.7688 1.1141 5.3887 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462032146 1.50 2 0.0214464761 1.43 3 0.0109058057 1.37 4 0.0028972126 1.31 5 0.0015073839 1.25 6 0.0004662544 1.20 7 0.0001951930 1.12 8 0.0000811821 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.23 sec ---------------------------- Energy calculation finished, energy: -7.613976901E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.0275E-05 Target: 1.0000E-06 converged? no Max step 9.0311E-03 Target: 1.8000E-03 converged? no RMS step 2.6483E-04 Target: 1.2000E-03 converged? yes Max grad 3.8914E-04 Target: 4.5000E-04 converged? yes RMS grad 1.0336E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.8411E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 34 is 2.707e-03 DFTD Energy: -0.2228003 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.97e-03 <<< >>> Purifying P... IDMP = 2.12e-05 <<< >>> Purifying P... IDMP = 8.11e-10 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3663366941 -757.1443407354 -757.1443407354 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1443407354 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7988203298 DISPERSION CONTRIBUTION TO ENERGY: -0.2228002838 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.021007, 0.486891} ANGS QM DIPOLE MOMENT: {26.658153, 10.968850, -2.748870} (|D| = 28.957367) DEBYE MM DIPOLE MOMENT: {9.470648, 28.986530, -21.644153} (|D| = 37.394939) DEBYE TOT DIPOLE MOMENT: {36.128801, 39.955380, -24.393023} (|D| = 59.133258) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738396315 -761.3738396315 0.0009175441 2.36 2 -761.3738438800 -0.0000042484 0.0003098136 1.74 3 -761.3738443272 -0.0000004472 0.0001087671 1.61 4 -761.3738443984 -0.0000000712 0.0000275322 1.56 5 -761.3738444021 -0.0000000036 0.0000122139 1.43 6 -761.3738444028 -0.0000000008 0.0000067045 1.40 7 -761.3738444030 -0.0000000002 0.0000034769 1.30 8 -761.3738444030 0.0000000000 0.0000016763 1.23 9 -761.3738444030 -0.0000000000 0.0000007785 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3738444027 Singlet state 1 energy: -761.43263231601418 Singlet state 1 weight: 0.33333333333333 0.97644974931519 X56 X57 -0.20004721042934 X57 X58 0.05025190007095 X56 A57 B58 0.05025190007095 X56 B57 A58 -0.02459546695294 X56 X58 Singlet state 2 energy: -761.39770330177453 Singlet state 2 weight: 0.33333333333333 -0.69412688708254 X56 A57 B58 -0.69412688708254 X56 B57 A58 0.13261848599578 X56 X58 -0.06089008809029 X57 X58 0.06087730081505 A56 X57 B58 0.06087730081505 B56 X57 A58 0.05938626060955 X56 X57 -0.04550628607407 A56 B57 X58 -0.04550628607407 B56 A57 X58 Singlet state 3 energy: -761.29119759028617 Singlet state 3 weight: 0.33333333333333 0.64588340452277 A56 B57 X58 0.64588340452277 B56 A57 X58 0.23238210938566 X56 X58 0.22748314692856 A56 X57 B58 0.22748314692856 B56 X57 A58 -0.08993246320006 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43263232 2 singlet -761.39770330 0.03492901 0.95046668 1304.45625684 3 singlet -761.29119759 0.14143473 3.84863407 322.15123221 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8001 8.3440 -2.0334 24.3639 2 10.6021 2.7986 4.0552 11.6911 3 11.4450 3.0043 4.9778 12.8371 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4383 0.7088 -0.6804 1.7418 0.0706 1 -> 3 -0.7695 -0.3542 -0.0603 0.8493 0.0680 2 -> 3 1.4942 0.7070 0.0859 1.6552 0.1945 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5495 -0.5509 -0.5510 H 0.2089 0.2060 0.2060 C -0.3248 -0.3247 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1946 C 0.6905 0.6104 0.6120 N -0.8641 -0.8764 -0.8319 N -0.6884 -0.6948 -0.6977 C 0.8604 0.7140 0.6176 O -0.8878 -0.9392 -0.9247 C 0.1946 0.0927 0.3494 C 0.0032 -0.4153 -0.6232 H 0.2107 0.2187 0.2209 C -0.2813 0.1184 0.1077 C -0.2377 -0.2258 -0.2319 H 0.2346 0.2345 0.2345 C -0.1644 -0.1553 -0.1572 H 0.2192 0.2166 0.2144 C -0.3719 -0.2359 -0.2450 H 0.2310 0.2304 0.2300 C -0.3637 -0.2575 -0.2488 H 0.2173 0.2170 0.2165 C 0.5088 0.5815 0.5892 O -0.9282 -0.8431 -0.8390 H 0.2173 0.2173 0.2173 H 0.2228 0.2194 0.2185 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0322 0.0286 0.0755 0.1087 1 -> 3 0.1218 0.0551 0.0197 0.1352 0.0861 2 -> 3 -0.1951 -0.0891 -0.0237 0.2158 0.2914 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1968 -0.0138 0.2158 -0.3477 1 -> 3 0.0890 -0.1189 -0.0066 0.1487 0.0294 2 -> 3 -0.1121 0.2212 0.0022 0.2480 0.0198 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3311 1.1802 0.6933 -4.5264 -1.3000 0.5080 5.4538 1 -> 3 -0.9438 1.1652 0.7656 -2.0258 -0.4132 -0.5062 2.7139 2 -> 3 1.8778 -2.2550 -1.4456 4.0636 0.7697 1.1143 5.3896 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462049608 1.50 2 0.0214429634 1.42 3 0.0109008499 1.36 4 0.0028988979 1.31 5 0.0015080955 1.24 6 0.0004662069 1.20 7 0.0001952240 1.11 8 0.0000811826 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.47 sec ---------------------------- Energy calculation finished, energy: -7.613977033E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 1.3174E-05 Target: 1.0000E-06 converged? no Max step 1.3141E-02 Target: 1.8000E-03 converged? no RMS step 3.6001E-04 Target: 1.2000E-03 converged? yes Max grad 2.1658E-04 Target: 4.5000E-04 converged? yes RMS grad 7.4602E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.3789E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 35 is 2.932e-03 DFTD Energy: -0.2227845 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.68e-03 <<< >>> Purifying P... IDMP = 2.99e-05 <<< >>> Purifying P... IDMP = 1.63e-09 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3687086234 -757.1442046281 -757.1442046281 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1442046281 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7986842225 DISPERSION CONTRIBUTION TO ENERGY: -0.2227844777 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.021005, 0.486890} ANGS QM DIPOLE MOMENT: {26.663872, 10.958648, -2.746312} (|D| = 28.958527) DEBYE MM DIPOLE MOMENT: {9.464524, 28.987474, -21.644361} (|D| = 37.394241) DEBYE TOT DIPOLE MOMENT: {36.128397, 39.946122, -24.390674} (|D| = 59.125787) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738704962 -761.3738704962 0.0009108226 2.38 2 -761.3738762302 -0.0000057340 0.0003028988 1.91 3 -761.3738768259 -0.0000005958 0.0001106012 1.69 4 -761.3738769230 -0.0000000970 0.0000409604 1.63 5 -761.3738769326 -0.0000000096 0.0000233936 1.50 6 -761.3738769345 -0.0000000019 0.0000137318 1.42 7 -761.3738769353 -0.0000000008 0.0000064029 1.39 8 -761.3738769355 -0.0000000003 0.0000023389 1.33 9 -761.3738769356 -0.0000000001 0.0000010280 1.25 10 -761.3738769357 -0.0000000001 0.0000004099 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3738769353 Singlet state 1 energy: -761.43261273718645 Singlet state 1 weight: 0.33333333333333 0.97639154689468 X56 X57 -0.20035622755626 X57 X58 0.05027071166871 X56 A57 B58 0.05027071166871 X56 B57 A58 -0.02461082141987 X56 X58 Singlet state 2 energy: -761.39770875483498 Singlet state 2 weight: 0.33333333333333 -0.69411530420276 X56 A57 B58 -0.69411530420276 X56 B57 A58 0.13259981557429 X56 X58 -0.06096535170417 X57 X58 0.06076733794664 A56 X57 B58 0.06076733794664 B56 X57 A58 0.05941894097592 X56 X57 -0.04578457423261 A56 B57 X58 -0.04578457423261 B56 A57 X58 Singlet state 3 energy: -761.29130931380791 Singlet state 3 weight: 0.33333333333333 0.64589862574065 A56 B57 X58 0.64589862574065 B56 A57 X58 0.23239556573390 X56 X58 0.22742580306049 A56 X57 B58 0.22742580306049 B56 X57 A58 -0.08998394887827 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43261274 2 singlet -761.39770875 0.03490398 0.94978553 1305.39176622 3 singlet -761.29130931 0.14130342 3.84506115 322.45058245 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8056 8.3346 -2.0310 24.3657 2 10.6030 2.7873 4.0571 11.6899 3 11.4585 2.9983 4.9798 12.8485 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4399 0.7095 -0.6808 1.7436 0.0707 1 -> 3 -0.7695 -0.3535 -0.0608 0.8490 0.0679 2 -> 3 1.4952 0.7064 0.0864 1.6559 0.1945 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5495 -0.5509 -0.5510 H 0.2089 0.2060 0.2060 C -0.3247 -0.3246 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1945 C 0.6905 0.6103 0.6121 N -0.8640 -0.8762 -0.8319 N -0.6884 -0.6949 -0.6978 C 0.8602 0.7139 0.6181 O -0.8878 -0.9392 -0.9246 C 0.1943 0.0922 0.3494 C 0.0036 -0.4145 -0.6238 H 0.2107 0.2188 0.2210 C -0.2811 0.1184 0.1078 C -0.2374 -0.2254 -0.2315 H 0.2346 0.2344 0.2344 C -0.1644 -0.1554 -0.1573 H 0.2191 0.2166 0.2144 C -0.3724 -0.2363 -0.2454 H 0.2310 0.2305 0.2300 C -0.3638 -0.2576 -0.2488 H 0.2173 0.2170 0.2165 C 0.5089 0.5817 0.5894 O -0.9282 -0.8431 -0.8390 H 0.2173 0.2173 0.2173 H 0.2228 0.2193 0.2185 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0321 0.0286 0.0755 0.1088 1 -> 3 0.1217 0.0550 0.0197 0.1350 0.0860 2 -> 3 -0.1950 -0.0889 -0.0237 0.2156 0.2912 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1969 -0.0138 0.2159 -0.3479 1 -> 3 0.0891 -0.1188 -0.0069 0.1486 0.0295 2 -> 3 -0.1122 0.2213 0.0027 0.2481 0.0199 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3324 1.1833 0.6927 -4.5325 -1.2999 0.5074 5.4599 1 -> 3 -0.9452 1.1651 0.7653 -2.0281 -0.4143 -0.5045 2.7158 2 -> 3 1.8798 -2.2542 -1.4447 4.0675 0.7709 1.1120 5.3924 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462397018 1.52 2 0.0214534531 1.42 3 0.0109034997 1.39 4 0.0029089630 1.31 5 0.0015132915 1.24 6 0.0004667983 1.20 7 0.0001955195 1.12 8 0.0000814000 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.42 sec ---------------------------- Energy calculation finished, energy: -7.613977088E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 5.4531E-06 Target: 1.0000E-06 converged? no Max step 1.5175E-02 Target: 1.8000E-03 converged? no RMS step 4.0001E-04 Target: 1.2000E-03 converged? yes Max grad 3.3038E-04 Target: 4.5000E-04 converged? yes RMS grad 1.0303E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.5903E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 36 is 1.900e-03 DFTD Energy: -0.2227863 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.26e-03 <<< >>> Purifying P... IDMP = 3.69e-05 <<< >>> Purifying P... IDMP = 2.46e-09 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3696973627 -757.1440994864 -757.1440994864 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1440994864 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7985790808 DISPERSION CONTRIBUTION TO ENERGY: -0.2227863229 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.021004, 0.486889} ANGS QM DIPOLE MOMENT: {26.665623, 10.949245, -2.748573} (|D| = 28.956797) DEBYE MM DIPOLE MOMENT: {9.458193, 28.984313, -21.643175} (|D| = 37.389501) DEBYE TOT DIPOLE MOMENT: {36.123816, 39.933558, -24.391748} (|D| = 59.114943) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738504881 -761.3738504881 0.0004968497 2.39 2 -761.3738534133 -0.0000029252 0.0001780294 1.76 3 -761.3738537214 -0.0000003081 0.0000820703 1.63 4 -761.3738537756 -0.0000000541 0.0000421982 1.57 5 -761.3738537829 -0.0000000073 0.0000235052 1.48 6 -761.3738537847 -0.0000000018 0.0000123990 1.41 7 -761.3738537854 -0.0000000007 0.0000053523 1.37 8 -761.3738537855 -0.0000000001 0.0000026767 1.29 9 -761.3738537854 0.0000000001 0.0000012912 1.21 10 -761.3738537854 0.0000000000 0.0000005630 1.12 Canonicalizing Orbitals... State Averaged Energy: -761.3738537853 Singlet state 1 energy: -761.43261991811528 Singlet state 1 weight: 0.33333333333333 0.97643553971679 X56 X57 -0.20014508932189 X57 X58 0.05024679015366 X56 A57 B58 0.05024679015366 X56 B57 A58 -0.02455239483209 X56 X58 Singlet state 2 energy: -761.39771578560726 Singlet state 2 weight: 0.33333333333333 -0.69415382695831 X56 A57 B58 -0.69415382695831 X56 B57 A58 0.13247934728529 X56 X58 -0.06086157144974 X57 X58 0.06070286678301 A56 X57 B58 0.06070286678301 B56 X57 A58 0.05939347276731 X56 X57 -0.04554536212995 A56 B57 X58 -0.04554536212995 B56 A57 X58 Singlet state 3 energy: -761.29122565208729 Singlet state 3 weight: 0.33333333333333 0.64607717210575 A56 B57 X58 0.64607717210575 B56 A57 X58 0.23198906039995 X56 X58 0.22716929926268 A56 X57 B58 0.22716929926268 B56 X57 A58 -0.08976691789879 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43261992 2 singlet -761.39771579 0.03490413 0.94978961 1305.38615047 3 singlet -761.29122565 0.14139427 3.84753310 322.24341517 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8067 8.3268 -2.0322 24.3641 2 10.6019 2.7804 4.0584 11.6876 3 11.4495 2.9870 4.9802 12.8380 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4379 0.7085 -0.6800 1.7413 0.0706 1 -> 3 -0.7690 -0.3530 -0.0603 0.8483 0.0678 2 -> 3 1.4955 0.7059 0.0861 1.6560 0.1947 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5495 -0.5509 -0.5510 H 0.2089 0.2060 0.2060 C -0.3247 -0.3246 -0.3248 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1945 C 0.6907 0.6105 0.6122 N -0.8641 -0.8763 -0.8320 N -0.6885 -0.6949 -0.6978 C 0.8602 0.7138 0.6177 O -0.8876 -0.9390 -0.9245 C 0.1946 0.0925 0.3495 C 0.0033 -0.4151 -0.6236 H 0.2107 0.2188 0.2210 C -0.2814 0.1183 0.1076 C -0.2370 -0.2251 -0.2312 H 0.2345 0.2343 0.2343 C -0.1643 -0.1552 -0.1572 H 0.2191 0.2165 0.2143 C -0.3728 -0.2365 -0.2456 H 0.2311 0.2305 0.2301 C -0.3637 -0.2577 -0.2489 H 0.2173 0.2170 0.2165 C 0.5091 0.5818 0.5894 O -0.9280 -0.8429 -0.8388 H 0.2173 0.2173 0.2173 H 0.2228 0.2193 0.2184 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0321 0.0286 0.0754 0.1086 1 -> 3 0.1217 0.0549 0.0197 0.1350 0.0859 2 -> 3 -0.1952 -0.0890 -0.0237 0.2158 0.2915 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1967 -0.0135 0.2157 -0.3474 1 -> 3 0.0890 -0.1188 -0.0071 0.1486 0.0295 2 -> 3 -0.1122 0.2214 0.0030 0.2483 0.0201 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3295 1.1820 0.6908 -4.5289 -1.2977 0.5064 5.4545 1 -> 3 -0.9434 1.1639 0.7644 -2.0240 -0.4139 -0.5043 2.7113 2 -> 3 1.8789 -2.2550 -1.4454 4.0654 0.7714 1.1122 5.3911 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462199322 1.49 2 0.0214433600 1.42 3 0.0108948163 1.35 4 0.0029029566 1.31 5 0.0015103031 1.27 6 0.0004664105 1.21 7 0.0001954248 1.12 8 0.0000813487 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 66.47 sec ---------------------------- Energy calculation finished, energy: -7.613977158E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 7.0308E-06 Target: 1.0000E-06 converged? no Max step 1.0520E-02 Target: 1.8000E-03 converged? no RMS step 2.6700E-04 Target: 1.2000E-03 converged? yes Max grad 2.1686E-04 Target: 4.5000E-04 converged? yes RMS grad 6.7505E-06 Target: 3.0000E-04 converged? yes Predicted step length 8.3194E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 37 is 2.934e-04 DFTD Energy: -0.2227873 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.21e-03 <<< >>> Purifying P... IDMP = 3.63e-05 <<< >>> Purifying P... IDMP = 2.37e-09 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3694969084 -757.1441326302 -757.1441326302 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1441326302 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7986122246 DISPERSION CONTRIBUTION TO ENERGY: -0.2227872559 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142329, -0.021004, 0.486889} ANGS QM DIPOLE MOMENT: {26.665275, 10.950723, -2.747768} (|D| = 28.956959) DEBYE MM DIPOLE MOMENT: {9.459726, 28.981490, -21.644521} (|D| = 37.388480) DEBYE TOT DIPOLE MOMENT: {36.125001, 39.932213, -24.392290} (|D| = 59.114982) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738605521 -761.3738605521 0.0001132319 2.42 2 -761.3738606865 -0.0000001344 0.0000356283 1.65 3 -761.3738606999 -0.0000000134 0.0000161504 1.52 4 -761.3738607022 -0.0000000023 0.0000059646 1.45 5 -761.3738607025 -0.0000000003 0.0000039236 1.36 6 -761.3738607025 -0.0000000000 0.0000026492 1.28 7 -761.3738607025 0.0000000001 0.0000016739 1.24 8 -761.3738607025 0.0000000000 0.0000008252 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3738607028 Singlet state 1 energy: -761.43262405229837 Singlet state 1 weight: 0.33333333333333 0.97643093555490 X56 X57 -0.20017139754536 X57 X58 0.05023573431134 X56 A57 B58 0.05023573431134 X56 B57 A58 -0.02454873726327 X56 X58 Singlet state 2 energy: -761.39771964694410 Singlet state 2 weight: 0.33333333333333 -0.69415435666696 X56 A57 B58 -0.69415435666696 X56 B57 A58 0.13246392592913 X56 X58 -0.06085929097492 X57 X58 0.06071873498852 A56 X57 B58 0.06071873498852 B56 X57 A58 0.05937413975710 X56 X57 -0.04555269059525 A56 B57 X58 -0.04555269059525 B56 A57 X58 Singlet state 3 energy: -761.29123840927912 Singlet state 3 weight: 0.33333333333333 0.64607762852005 A56 B57 X58 0.64607762852005 B56 A57 X58 0.23202156874161 X56 X58 0.22714517476064 A56 X57 B58 0.22714517476064 B56 X57 A58 -0.08979826755672 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262405 2 singlet -761.39771965 0.03490441 0.94979704 1305.37594632 3 singlet -761.29123841 0.14138564 3.84729846 322.26306856 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8073 8.3286 -2.0316 24.3652 2 10.6021 2.7814 4.0593 11.6884 3 11.4500 2.9879 4.9810 12.8390 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4377 0.7086 -0.6799 1.7411 0.0705 1 -> 3 -0.7689 -0.3530 -0.0604 0.8482 0.0678 2 -> 3 1.4956 0.7060 0.0861 1.6561 0.1947 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2089 0.2060 0.2060 C -0.3247 -0.3246 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1945 C 0.6907 0.6105 0.6122 N -0.8642 -0.8764 -0.8320 N -0.6885 -0.6949 -0.6978 C 0.8602 0.7138 0.6177 O -0.8876 -0.9390 -0.9245 C 0.1946 0.0925 0.3495 C 0.0033 -0.4151 -0.6236 H 0.2107 0.2188 0.2210 C -0.2814 0.1183 0.1076 C -0.2370 -0.2251 -0.2312 H 0.2345 0.2343 0.2343 C -0.1644 -0.1553 -0.1572 H 0.2190 0.2165 0.2143 C -0.3728 -0.2365 -0.2456 H 0.2311 0.2305 0.2301 C -0.3637 -0.2577 -0.2489 H 0.2174 0.2171 0.2166 C 0.5090 0.5818 0.5894 O -0.9281 -0.8430 -0.8388 H 0.2173 0.2173 0.2173 H 0.2228 0.2193 0.2185 H 0.2008 0.2004 0.2002 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0620 -0.0321 0.0285 0.0754 0.1086 1 -> 3 0.1217 0.0549 0.0197 0.1349 0.0859 2 -> 3 -0.1952 -0.0890 -0.0237 0.2158 0.2916 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1967 -0.0136 0.2157 -0.3473 1 -> 3 0.0890 -0.1188 -0.0071 0.1486 0.0295 2 -> 3 -0.1122 0.2214 0.0030 0.2483 0.0201 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3294 1.1818 0.6907 -4.5282 -1.2979 0.5064 5.4539 1 -> 3 -0.9434 1.1637 0.7643 -2.0237 -0.4140 -0.5042 2.7109 2 -> 3 1.8792 -2.2551 -1.4455 4.0655 0.7716 1.1122 5.3914 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462203261 1.52 2 0.0214432958 1.44 3 0.0108945973 1.38 4 0.0029029818 1.37 5 0.0015103091 1.27 6 0.0004663988 1.23 7 0.0001954117 1.14 8 0.0000813547 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.69 sec ---------------------------- Energy calculation finished, energy: -7.613977196E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 3.8613E-06 Target: 1.0000E-06 converged? no Max step 1.2517E-03 Target: 1.8000E-03 converged? yes RMS step 6.1868E-05 Target: 1.2000E-03 converged? yes Max grad 1.6250E-04 Target: 4.5000E-04 converged? yes RMS grad 5.4991E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.5819E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 38 is 1.266e-03 DFTD Energy: -0.2227849 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.39e-03 <<< >>> Purifying P... IDMP = 3.86e-05 <<< >>> Purifying P... IDMP = 2.66e-09 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3695346546 -757.1442141046 -757.1442141046 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1442141046 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7986936991 DISPERSION CONTRIBUTION TO ENERGY: -0.2227848788 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142328, -0.021003, 0.486889} ANGS QM DIPOLE MOMENT: {26.664978, 10.950965, -2.744348} (|D| = 28.956453) DEBYE MM DIPOLE MOMENT: {9.469301, 28.971246, -21.640784} (|D| = 37.380801) DEBYE TOT DIPOLE MOMENT: {36.134279, 39.922211, -24.385131} (|D| = 59.110944) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738738661 -761.3738738661 0.0005518587 2.43 2 -761.3738757775 -0.0000019114 0.0001785798 1.78 3 -761.3738759781 -0.0000002007 0.0000687651 1.64 4 -761.3738760111 -0.0000000330 0.0000182356 1.57 5 -761.3738760141 -0.0000000030 0.0000068134 1.47 6 -761.3738760146 -0.0000000006 0.0000038615 1.40 7 -761.3738760147 -0.0000000001 0.0000021957 1.35 8 -761.3738760147 0.0000000000 0.0000008498 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3738760149 Singlet state 1 energy: -761.43262128064941 Singlet state 1 weight: 0.33333333333333 0.97640481606852 X56 X57 -0.20031161882306 X57 X58 0.05022147348236 X56 A57 B58 0.05022147348236 X56 B57 A58 -0.02453019803525 X56 X58 Singlet state 2 energy: -761.39772497277090 Singlet state 2 weight: 0.33333333333333 -0.69415967134024 X56 A57 B58 -0.69415967134024 X56 B57 A58 0.13237486638313 X56 X58 -0.06085565389207 X57 X58 0.06071520863849 A56 X57 B58 0.06071520863849 B56 X57 A58 0.05934730932321 X56 X57 -0.04562570144728 A56 B57 X58 -0.04562570144728 B56 A57 X58 Singlet state 3 energy: -761.29128179142538 Singlet state 3 weight: 0.33333333333333 0.64612369291203 A56 B57 X58 0.64612369291203 B56 A57 X58 0.23201725334891 X56 X58 0.22700476438486 A56 X57 B58 0.22700476438486 B56 X57 A58 -0.08986203662782 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262128 2 singlet -761.39772497 0.03489631 0.94957669 1305.67885086 3 singlet -761.29128179 0.14133949 3.84604255 322.36830216 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8097 8.3306 -2.0284 24.3679 2 10.6025 2.7802 4.0633 11.6899 3 11.4537 2.9879 4.9851 12.8439 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4371 0.7085 -0.6796 1.7404 0.0705 1 -> 3 -0.7684 -0.3526 -0.0605 0.8476 0.0677 2 -> 3 1.4962 0.7060 0.0863 1.6566 0.1947 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2089 0.2060 0.2059 C -0.3248 -0.3247 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1945 C 0.6907 0.6105 0.6122 N -0.8643 -0.8765 -0.8321 N -0.6885 -0.6949 -0.6978 C 0.8602 0.7138 0.6179 O -0.8877 -0.9392 -0.9247 C 0.1946 0.0924 0.3495 C 0.0033 -0.4151 -0.6238 H 0.2107 0.2188 0.2210 C -0.2817 0.1180 0.1074 C -0.2368 -0.2250 -0.2311 H 0.2346 0.2345 0.2345 C -0.1643 -0.1552 -0.1571 H 0.2190 0.2164 0.2142 C -0.3730 -0.2365 -0.2457 H 0.2310 0.2304 0.2300 C -0.3637 -0.2578 -0.2490 H 0.2176 0.2173 0.2168 C 0.5090 0.5818 0.5894 O -0.9280 -0.8429 -0.8388 H 0.2173 0.2173 0.2173 H 0.2228 0.2193 0.2185 H 0.2008 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0619 -0.0321 0.0285 0.0754 0.1085 1 -> 3 0.1216 0.0548 0.0197 0.1348 0.0857 2 -> 3 -0.1951 -0.0889 -0.0237 0.2158 0.2916 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0873 0.1968 -0.0136 0.2157 -0.3471 1 -> 3 0.0889 -0.1186 -0.0072 0.1484 0.0295 2 -> 3 -0.1123 0.2214 0.0032 0.2483 0.0202 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3278 1.1813 0.6895 -4.5260 -1.2968 0.5065 5.4509 1 -> 3 -0.9437 1.1631 0.7639 -2.0225 -0.4145 -0.5034 2.7097 2 -> 3 1.8809 -2.2554 -1.4458 4.0659 0.7732 1.1117 5.3926 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462268261 1.52 2 0.0214434127 1.45 3 0.0108915146 1.44 4 0.0029037924 1.34 5 0.0015105204 1.27 6 0.0004662138 1.23 7 0.0001952516 1.14 8 0.0000813168 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.00 sec ---------------------------- Energy calculation finished, energy: -7.613977250E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 5.3258E-06 Target: 1.0000E-06 converged? no Max step 5.0453E-03 Target: 1.8000E-03 converged? no RMS step 2.6637E-04 Target: 1.2000E-03 converged? yes Max grad 3.7164E-04 Target: 4.5000E-04 converged? yes RMS grad 8.5157E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.2581E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 39 is 2.047e-03 **** resetting density **** DFTD Energy: -0.2227884 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.22e-14 <<< 1 0.3703070087 -757.1438992858 -757.1438992858 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1438992858 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7983788802 DISPERSION CONTRIBUTION TO ENERGY: -0.2227884113 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142327, -0.021001, 0.486889} ANGS QM DIPOLE MOMENT: {26.643463, 10.930998, -2.744275} (|D| = 28.929084) DEBYE MM DIPOLE MOMENT: {9.471945, 28.957680, -21.651834} (|D| = 37.377358) DEBYE TOT DIPOLE MOMENT: {36.115408, 39.888679, -24.396109} (|D| = 59.081296) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738612389 -761.3738612389 0.0006119557 2.42 2 -761.3738640073 -0.0000027684 0.0002021515 1.78 3 -761.3738643007 -0.0000002934 0.0000900001 1.65 4 -761.3738643481 -0.0000000474 0.0000252569 1.59 5 -761.3738643517 -0.0000000036 0.0000086604 1.49 6 -761.3738643524 -0.0000000007 0.0000049615 1.41 7 -761.3738643526 -0.0000000002 0.0000025432 1.37 8 -761.3738643526 -0.0000000000 0.0000015476 1.30 9 -761.3738643526 0.0000000000 0.0000008383 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3738643526 Singlet state 1 energy: -761.43263564655865 Singlet state 1 weight: 0.33333333333333 0.97644007953335 X56 X57 -0.20016506484525 X57 X58 0.05015071681279 X56 A57 B58 0.05015071681279 X56 B57 A58 -0.02444991619593 X56 X58 Singlet state 2 energy: -761.39773377337895 Singlet state 2 weight: 0.33333333333333 -0.69420532065499 X56 A57 B58 -0.69420532065499 X56 B57 A58 0.13220064652602 X56 X58 -0.06073001475818 X57 X58 0.06066905391938 A56 X57 B58 0.06066905391938 B56 X57 A58 0.05924923076676 X56 X57 -0.04539196162756 A56 B57 X58 -0.04539196162756 B56 A57 X58 Singlet state 3 energy: -761.29122363777719 Singlet state 3 weight: 0.33333333333333 0.64632139584991 A56 B57 X58 0.64632139584991 B56 A57 X58 0.23154510919196 X56 X58 0.22672508591332 A56 X57 B58 0.22672508591332 B56 X57 A58 -0.08965180820371 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43263565 2 singlet -761.39773377 0.03490187 0.94972813 1305.47065298 3 singlet -761.29122364 0.14141201 3.84801591 322.20298377 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8166 8.3303 -2.0288 24.3743 2 10.6035 2.7747 4.0657 11.6903 3 11.4490 2.9791 4.9866 12.8383 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4345 0.7076 -0.6784 1.7375 0.0702 1 -> 3 -0.7678 -0.3521 -0.0599 0.8468 0.0676 2 -> 3 1.4967 0.7057 0.0857 1.6569 0.1949 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2088 0.2060 0.2059 C -0.3248 -0.3247 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1945 C 0.6908 0.6106 0.6122 N -0.8646 -0.8768 -0.8323 N -0.6884 -0.6949 -0.6978 C 0.8603 0.7138 0.6174 O -0.8877 -0.9392 -0.9248 C 0.1950 0.0930 0.3498 C 0.0031 -0.4156 -0.6236 H 0.2108 0.2189 0.2210 C -0.2820 0.1179 0.1072 C -0.2367 -0.2248 -0.2309 H 0.2346 0.2345 0.2345 C -0.1644 -0.1552 -0.1572 H 0.2189 0.2164 0.2142 C -0.3729 -0.2364 -0.2456 H 0.2310 0.2305 0.2301 C -0.3638 -0.2577 -0.2490 H 0.2176 0.2173 0.2168 C 0.5089 0.5818 0.5893 O -0.9281 -0.8429 -0.8388 H 0.2173 0.2172 0.2172 H 0.2228 0.2193 0.2185 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0618 -0.0321 0.0285 0.0752 0.1081 1 -> 3 0.1215 0.0548 0.0196 0.1347 0.0856 2 -> 3 -0.1953 -0.0889 -0.0237 0.2159 0.2918 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1966 -0.0134 0.2156 -0.3464 1 -> 3 0.0888 -0.1184 -0.0074 0.1482 0.0294 2 -> 3 -0.1123 0.2213 0.0035 0.2482 0.0204 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3249 1.1793 0.6880 -4.5201 -1.2955 0.5056 5.4438 1 -> 3 -0.9421 1.1616 0.7629 -2.0181 -0.4143 -0.5040 2.7051 2 -> 3 1.8816 -2.2567 -1.4467 4.0648 0.7748 1.1140 5.3936 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462098515 1.56 2 0.0214384341 1.45 3 0.0108866809 1.39 4 0.0028983522 1.34 5 0.0015077467 1.27 6 0.0004660485 1.23 7 0.0001952411 1.14 8 0.0000813137 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 66.22 sec ---------------------------- Energy calculation finished, energy: -7.613977338E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 8.8006E-06 Target: 1.0000E-06 converged? no Max step 1.0757E-02 Target: 1.8000E-03 converged? no RMS step 3.1666E-04 Target: 1.2000E-03 converged? yes Max grad 4.6253E-04 Target: 4.5000E-04 converged? no RMS grad 9.7318E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.3537E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 40 is 7.378e-04 DFTD Energy: -0.2227857 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.27e-04 <<< >>> Purifying P... IDMP = 6.80e-08 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.3707305970 -757.1438511853 -757.1438511853 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1438511853 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7983307797 DISPERSION CONTRIBUTION TO ENERGY: -0.2227856895 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142327, -0.021000, 0.486889} ANGS QM DIPOLE MOMENT: {26.644814, 10.927826, -2.744703} (|D| = 28.929171) DEBYE MM DIPOLE MOMENT: {9.473300, 28.957058, -21.650636} (|D| = 37.376525) DEBYE TOT DIPOLE MOMENT: {36.118114, 39.884884, -24.395340} (|D| = 59.080070) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738642609 -761.3738642609 0.0002460560 2.43 2 -761.3738645930 -0.0000003321 0.0000849456 1.68 3 -761.3738646266 -0.0000000337 0.0000292581 1.55 4 -761.3738646319 -0.0000000053 0.0000073005 1.49 5 -761.3738646323 -0.0000000004 0.0000025732 1.37 6 -761.3738646323 -0.0000000001 0.0000016348 1.30 7 -761.3738646323 0.0000000000 0.0000011137 1.24 8 -761.3738646322 0.0000000001 0.0000006185 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3738646321 Singlet state 1 energy: -761.43262633292511 Singlet state 1 weight: 0.33333333333333 0.97643351348927 X56 X57 -0.20020121959132 X57 X58 0.05015438046027 X56 A57 B58 0.05015438046027 X56 B57 A58 -0.02444481593890 X56 X58 Singlet state 2 energy: -761.39773367719590 Singlet state 2 weight: 0.33333333333333 -0.69420857724129 X56 A57 B58 -0.69420857724129 X56 B57 A58 0.13218228302264 X56 X58 -0.06073262060134 X57 X58 0.06063584931128 A56 X57 B58 0.06063584931128 B56 X57 A58 0.05925657124313 X56 X57 -0.04540672714573 A56 B57 X58 -0.04540672714573 B56 A57 X58 Singlet state 3 energy: -761.29123388630887 Singlet state 3 weight: 0.33333333333333 0.64635985674845 A56 B57 X58 0.64635985674845 B56 A57 X58 0.23145116530384 X56 X58 0.22667154380094 A56 X57 B58 0.22667154380094 B56 X57 A58 -0.08961372119142 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262633 2 singlet -761.39773368 0.03489266 0.94947731 1305.81551383 3 singlet -761.29123389 0.14139245 3.84748359 322.24756174 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8173 8.3276 -2.0286 24.3740 2 10.6040 2.7720 4.0654 11.6900 3 11.4513 2.9773 4.9864 12.8398 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4344 0.7074 -0.6783 1.7373 0.0702 1 -> 3 -0.7677 -0.3519 -0.0599 0.8466 0.0676 2 -> 3 1.4969 0.7056 0.0856 1.6571 0.1950 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5506 -0.5508 H 0.2088 0.2059 0.2059 C -0.3248 -0.3247 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1948 0.1945 C 0.6908 0.6106 0.6122 N -0.8646 -0.8768 -0.8323 N -0.6884 -0.6948 -0.6977 C 0.8602 0.7137 0.6174 O -0.8877 -0.9392 -0.9247 C 0.1950 0.0929 0.3498 C 0.0032 -0.4155 -0.6237 H 0.2108 0.2189 0.2211 C -0.2821 0.1178 0.1072 C -0.2366 -0.2247 -0.2309 H 0.2346 0.2344 0.2344 C -0.1643 -0.1552 -0.1571 H 0.2190 0.2164 0.2142 C -0.3728 -0.2365 -0.2456 H 0.2310 0.2305 0.2301 C -0.3639 -0.2577 -0.2490 H 0.2176 0.2173 0.2168 C 0.5089 0.5817 0.5893 O -0.9281 -0.8429 -0.8388 H 0.2172 0.2172 0.2172 H 0.2228 0.2193 0.2185 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0618 -0.0321 0.0285 0.0752 0.1081 1 -> 3 0.1215 0.0547 0.0196 0.1347 0.0855 2 -> 3 -0.1953 -0.0889 -0.0237 0.2159 0.2918 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0874 0.1966 -0.0134 0.2156 -0.3464 1 -> 3 0.0888 -0.1183 -0.0075 0.1481 0.0294 2 -> 3 -0.1123 0.2213 0.0036 0.2482 0.0205 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3240 1.1793 0.6877 -4.5196 -1.2947 0.5055 5.4428 1 -> 3 -0.9421 1.1615 0.7628 -2.0179 -0.4144 -0.5040 2.7049 2 -> 3 1.8820 -2.2568 -1.4467 4.0652 0.7751 1.1142 5.3941 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462123096 1.52 2 0.0214371222 1.45 3 0.0108848623 1.39 4 0.0028994060 1.34 5 0.0015081283 1.27 6 0.0004659659 1.23 7 0.0001951831 1.14 8 0.0000812729 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.29 sec ---------------------------- Energy calculation finished, energy: -7.613977337E+02 Converting Cartesians to HDLC Testing convergence in cycle 41 Energy 9.6183E-08 Target: 1.0000E-06 converged? yes Max step 3.7228E-03 Target: 1.8000E-03 converged? no RMS step 1.0067E-04 Target: 1.2000E-03 converged? yes Max grad 2.2284E-04 Target: 4.5000E-04 converged? yes RMS grad 6.2136E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.1786E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 41 is 2.709e-03 DFTD Energy: -0.2227821 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.00e-03 <<< >>> Purifying P... IDMP = 1.29e-06 <<< >>> Purifying P... IDMP = 3.13e-12 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3719150727 -757.1437228058 -757.1437228058 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1437228058 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7982024002 DISPERSION CONTRIBUTION TO ENERGY: -0.2227820729 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142326, -0.020998, 0.486889} ANGS QM DIPOLE MOMENT: {26.649236, 10.918083, -2.745856} (|D| = 28.929674) DEBYE MM DIPOLE MOMENT: {9.479749, 28.950765, -21.649605} (|D| = 37.372688) DEBYE TOT DIPOLE MOMENT: {36.128984, 39.868847, -24.395462} (|D| = 59.075943) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738558967 -761.3738558967 0.0008334941 2.41 2 -761.3738599958 -0.0000040992 0.0002850491 1.76 3 -761.3738604288 -0.0000004330 0.0001088510 1.63 4 -761.3738604971 -0.0000000683 0.0000275896 1.57 5 -761.3738605013 -0.0000000042 0.0000090679 1.46 6 -761.3738605020 -0.0000000007 0.0000056409 1.38 7 -761.3738605022 -0.0000000002 0.0000037414 1.32 8 -761.3738605022 -0.0000000000 0.0000022133 1.26 9 -761.3738605022 -0.0000000000 0.0000011054 1.22 10 -761.3738605022 0.0000000000 0.0000004658 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3738605021 Singlet state 1 energy: -761.43260901138342 Singlet state 1 weight: 0.33333333333333 0.97643028942026 X56 X57 -0.20027006343326 X57 X58 0.05009401813187 X56 A57 B58 0.05009401813187 X56 B57 A58 -0.02436442753679 X56 X58 Singlet state 2 energy: -761.39774037861730 Singlet state 2 weight: 0.33333333333333 -0.69425391543702 X56 A57 B58 -0.69425391543702 X56 B57 A58 0.13197499720793 X56 X58 -0.06064826822939 X57 X58 0.06045310270403 A56 X57 B58 0.06045310270403 B56 X57 A58 0.05918580986748 X56 X57 -0.04536118456749 A56 B57 X58 -0.04536118456749 B56 A57 X58 Singlet state 3 energy: -761.29123211641274 Singlet state 3 weight: 0.33333333333333 0.64663042977479 A56 B57 X58 0.64663042977479 B56 A57 X58 0.23080449682617 X56 X58 0.22628623087246 A56 X57 B58 0.22628623087246 B56 X57 A58 -0.08934163933236 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43260901 2 singlet -761.39774038 0.03486863 0.94882362 1306.71516361 3 singlet -761.29123212 0.14137689 3.84706041 322.28300939 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8235 8.3211 -2.0301 24.3777 2 10.6038 2.7621 4.0660 11.6876 3 11.4556 2.9695 4.9862 12.8418 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4323 0.7062 -0.6773 1.7346 0.0699 1 -> 3 -0.7666 -0.3511 -0.0596 0.8453 0.0673 2 -> 3 1.4980 0.7052 0.0854 1.6579 0.1952 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2088 0.2059 0.2059 C -0.3247 -0.3247 -0.3249 H 0.2465 0.2465 0.2465 H 0.1950 0.1948 0.1945 C 0.6908 0.6105 0.6122 N -0.8646 -0.8767 -0.8324 N -0.6884 -0.6949 -0.6978 C 0.8602 0.7136 0.6174 O -0.8877 -0.9392 -0.9247 C 0.1949 0.0927 0.3499 C 0.0035 -0.4154 -0.6239 H 0.2108 0.2189 0.2211 C -0.2824 0.1177 0.1071 C -0.2365 -0.2245 -0.2307 H 0.2345 0.2343 0.2343 C -0.1641 -0.1550 -0.1570 H 0.2191 0.2166 0.2144 C -0.3727 -0.2365 -0.2455 H 0.2311 0.2305 0.2301 C -0.3640 -0.2577 -0.2490 H 0.2174 0.2171 0.2166 C 0.5088 0.5817 0.5893 O -0.9280 -0.8429 -0.8387 H 0.2172 0.2172 0.2172 H 0.2229 0.2194 0.2185 H 0.2009 0.2005 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0320 0.0284 0.0750 0.1076 1 -> 3 0.1213 0.0546 0.0195 0.1345 0.0853 2 -> 3 -0.1955 -0.0889 -0.0237 0.2160 0.2920 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0876 0.1964 -0.0134 0.2155 -0.3459 1 -> 3 0.0887 -0.1181 -0.0077 0.1479 0.0294 2 -> 3 -0.1124 0.2213 0.0040 0.2482 0.0207 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3193 1.1778 0.6860 -4.5136 -1.2914 0.5045 5.4343 1 -> 3 -0.9407 1.1598 0.7615 -2.0146 -0.4143 -0.5034 2.7006 2 -> 3 1.8832 -2.2578 -1.4472 4.0662 0.7766 1.1151 5.3962 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462177976 1.52 2 0.0214337644 1.44 3 0.0108771948 1.38 4 0.0029001308 1.33 5 0.0015080882 1.27 6 0.0004657410 1.22 7 0.0001950740 1.14 8 0.0000812207 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.30 sec ---------------------------- Energy calculation finished, energy: -7.613977404E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 6.7014E-06 Target: 1.0000E-06 converged? no Max step 1.4643E-02 Target: 1.8000E-03 converged? no RMS step 3.8511E-04 Target: 1.2000E-03 converged? yes Max grad 1.9853E-04 Target: 4.5000E-04 converged? yes RMS grad 5.0813E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.6921E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 42 is 1.791e-03 DFTD Energy: -0.2227817 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.45e-03 <<< >>> Purifying P... IDMP = 2.67e-06 <<< >>> Purifying P... IDMP = 1.33e-11 <<< >>> Purifying P... IDMP = 2.00e-15 <<< 1 0.3724865653 -757.1436345007 -757.1436345007 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1436345007 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7981140951 DISPERSION CONTRIBUTION TO ENERGY: -0.2227817127 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142325, -0.020997, 0.486888} ANGS QM DIPOLE MOMENT: {26.652113, 10.913788, -2.747006} (|D| = 28.930813) DEBYE MM DIPOLE MOMENT: {9.485657, 28.946820, -21.651262} (|D| = 37.372091) DEBYE TOT DIPOLE MOMENT: {36.137770, 39.860608, -24.398268} (|D| = 59.076916) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738555950 -761.3738555950 0.0005995565 2.47 2 -761.3738575007 -0.0000019057 0.0001725350 1.73 3 -761.3738577114 -0.0000002108 0.0000775884 1.60 4 -761.3738577464 -0.0000000350 0.0000151472 1.56 5 -761.3738577476 -0.0000000012 0.0000051614 1.42 6 -761.3738577477 -0.0000000001 0.0000015667 1.36 7 -761.3738577478 -0.0000000001 0.0000009071 1.28 Canonicalizing Orbitals... State Averaged Energy: -761.3738577478 Singlet state 1 energy: -761.43260030201998 Singlet state 1 weight: 0.33333333333333 0.97642791823618 X56 X57 -0.20033869387183 X57 X58 0.05001130517451 X56 A57 B58 0.05001130517451 X56 B57 A58 -0.02428520148841 X56 X58 Singlet state 2 energy: -761.39774441691247 Singlet state 2 weight: 0.33333333333333 -0.69429589385864 X56 A57 B58 -0.69429589385864 X56 B57 A58 0.13176938291637 X56 X58 -0.06055864409542 X57 X58 0.06032210084599 A56 X57 B58 0.06032210084599 B56 X57 A58 0.05907743572119 X56 X57 -0.04532244907817 A56 B57 X58 -0.04532244907817 B56 A57 X58 Singlet state 3 energy: -761.29122852443936 Singlet state 3 weight: 0.33333333333333 0.64685260109766 A56 B57 X58 0.64685260109766 B56 A57 X58 0.23030343774740 X56 X58 0.22594668901678 A56 X57 B58 0.22594668901678 B56 X57 A58 -0.08914990527547 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43260030 2 singlet -761.39774442 0.03485589 0.94847673 1307.19306164 3 singlet -761.29122852 0.14137178 3.84692116 322.29467543 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8297 8.3192 -2.0327 24.3832 2 10.6026 2.7564 4.0669 11.6856 3 11.4579 2.9653 4.9863 12.8429 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4301 0.7050 -0.6763 1.7320 0.0697 1 -> 3 -0.7656 -0.3503 -0.0595 0.8441 0.0671 2 -> 3 1.4989 0.7051 0.0852 1.6586 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2087 0.2059 0.2058 C -0.3247 -0.3246 -0.3249 H 0.2465 0.2465 0.2465 H 0.1950 0.1948 0.1945 C 0.6908 0.6105 0.6122 N -0.8646 -0.8767 -0.8324 N -0.6884 -0.6948 -0.6977 C 0.8601 0.7135 0.6174 O -0.8876 -0.9391 -0.9246 C 0.1950 0.0926 0.3499 C 0.0036 -0.4154 -0.6240 H 0.2108 0.2189 0.2211 C -0.2825 0.1176 0.1071 C -0.2365 -0.2244 -0.2306 H 0.2344 0.2343 0.2343 C -0.1641 -0.1550 -0.1570 H 0.2192 0.2166 0.2144 C -0.3726 -0.2364 -0.2454 H 0.2311 0.2305 0.2301 C -0.3641 -0.2576 -0.2490 H 0.2174 0.2171 0.2166 C 0.5087 0.5817 0.5892 O -0.9281 -0.8429 -0.8387 H 0.2172 0.2172 0.2172 H 0.2229 0.2194 0.2185 H 0.2009 0.2006 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0319 0.0284 0.0749 0.1073 1 -> 3 0.1211 0.0545 0.0195 0.1343 0.0850 2 -> 3 -0.1956 -0.0888 -0.0237 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0877 0.1962 -0.0134 0.2154 -0.3454 1 -> 3 0.0886 -0.1179 -0.0079 0.1476 0.0294 2 -> 3 -0.1124 0.2213 0.0043 0.2483 0.0209 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3154 1.1764 0.6848 -4.5073 -1.2891 0.5035 5.4264 1 -> 3 -0.9394 1.1582 0.7604 -2.0113 -0.4140 -0.5026 2.6966 2 -> 3 1.8841 -2.2588 -1.4479 4.0674 0.7778 1.1156 5.3983 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462220630 1.50 2 0.0214328560 1.42 3 0.0108722338 1.37 4 0.0028998778 1.31 5 0.0015077473 1.25 6 0.0004656564 1.20 7 0.0001950726 1.12 8 0.0000812467 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.90 sec ---------------------------- Energy calculation finished, energy: -7.613977444E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 4.0383E-06 Target: 1.0000E-06 converged? no Max step 1.0028E-02 Target: 1.8000E-03 converged? no RMS step 2.7457E-04 Target: 1.2000E-03 converged? yes Max grad 2.2072E-04 Target: 4.5000E-04 converged? yes RMS grad 6.1673E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.0314E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 43 is 4.887e-03 DFTD Energy: -0.2227859 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.66e-03 <<< >>> Purifying P... IDMP = 9.00e-06 <<< >>> Purifying P... IDMP = 1.38e-10 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3737194746 -757.1433914117 -757.1433914117 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433914117 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7978710061 DISPERSION CONTRIBUTION TO ENERGY: -0.2227859091 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020995, 0.486888} ANGS QM DIPOLE MOMENT: {26.658450, 10.902394, -2.748864} (|D| = 28.932532) DEBYE MM DIPOLE MOMENT: {9.508576, 28.947331, -21.655272} (|D| = 37.380634) DEBYE TOT DIPOLE MOMENT: {36.167026, 39.849724, -24.404136} (|D| = 59.089899) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738195472 -761.3738195472 0.0018582956 2.41 2 -761.3738348663 -0.0000153191 0.0005014941 1.84 3 -761.3738365744 -0.0000017080 0.0002077631 1.70 4 -761.3738368595 -0.0000002851 0.0000562554 1.65 5 -761.3738368711 -0.0000000116 0.0000136672 1.51 6 -761.3738368730 -0.0000000019 0.0000048790 1.68 7 -761.3738368735 -0.0000000005 0.0000026584 1.42 8 -761.3738368736 -0.0000000000 0.0000018689 1.34 9 -761.3738368736 -0.0000000000 0.0000011521 1.28 10 -761.3738368736 0.0000000000 0.0000005898 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3738368737 Singlet state 1 energy: -761.43256272230951 Singlet state 1 weight: 0.33333333333333 0.97642958585848 X56 X57 -0.20045356786599 X57 X58 0.04984319308282 X56 A57 B58 0.04984319308282 X56 B57 A58 -0.02410706310772 X56 X58 Singlet state 2 energy: -761.39774866243965 Singlet state 2 weight: 0.33333333333333 -0.69439338175733 X56 A57 B58 -0.69439338175733 X56 B57 A58 0.13130237773685 X56 X58 -0.06035034157135 X57 X58 0.05998922369245 A56 X57 B58 0.05998922369245 B56 X57 A58 0.05886704424832 X56 X57 -0.04522411856032 A56 B57 X58 -0.04522411856032 B56 A57 X58 Singlet state 3 energy: -761.29119923620090 Singlet state 3 weight: 0.33333333333333 0.64738230079088 A56 B57 X58 0.64738230079088 B56 A57 X58 0.22910460791120 X56 X58 0.22513979904522 A56 X57 B58 0.22513979904522 B56 X57 A58 -0.08865944576709 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43256272 2 singlet -761.39774866 0.03481406 0.94733861 1308.76350935 3 singlet -761.29119924 0.14136349 3.84669554 322.31357916 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8423 8.3121 -2.0378 24.3929 2 10.6006 2.7428 4.0707 11.6819 3 11.4637 2.9554 4.9873 12.8462 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4250 0.7023 -0.6741 1.7257 0.0691 1 -> 3 -0.7632 -0.3486 -0.0591 0.8411 0.0667 2 -> 3 1.5009 0.7047 0.0850 1.6603 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2087 0.2058 0.2058 C -0.3246 -0.3246 -0.3248 H 0.2465 0.2465 0.2465 H 0.1950 0.1948 0.1945 C 0.6910 0.6105 0.6123 N -0.8646 -0.8768 -0.8326 N -0.6885 -0.6949 -0.6979 C 0.8601 0.7133 0.6174 O -0.8875 -0.9392 -0.9245 C 0.1951 0.0925 0.3501 C 0.0041 -0.4152 -0.6242 H 0.2108 0.2189 0.2210 C -0.2831 0.1173 0.1069 C -0.2364 -0.2243 -0.2305 H 0.2344 0.2342 0.2342 C -0.1641 -0.1548 -0.1569 H 0.2193 0.2167 0.2146 C -0.3726 -0.2362 -0.2452 H 0.2311 0.2305 0.2301 C -0.3640 -0.2575 -0.2489 H 0.2174 0.2171 0.2166 C 0.5084 0.5815 0.5890 O -0.9281 -0.8428 -0.8387 H 0.2172 0.2172 0.2172 H 0.2230 0.2195 0.2186 H 0.2009 0.2006 0.2003 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0318 0.0282 0.0745 0.1063 1 -> 3 0.1208 0.0542 0.0194 0.1338 0.0844 2 -> 3 -0.1958 -0.0888 -0.0237 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0880 0.1957 -0.0133 0.2150 -0.3441 1 -> 3 0.0884 -0.1174 -0.0084 0.1472 0.0294 2 -> 3 -0.1126 0.2215 0.0050 0.2485 0.0213 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3052 1.1738 0.6819 -4.4919 -1.2828 0.5011 5.4066 1 -> 3 -0.9362 1.1543 0.7579 -2.0036 -0.4136 -0.5006 2.6869 2 -> 3 1.8858 -2.2605 -1.4495 4.0690 0.7805 1.1162 5.4018 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462276771 1.52 2 0.0214290096 1.45 3 0.0108595624 1.39 4 0.0028987013 1.34 5 0.0015067934 1.27 6 0.0004655026 1.23 7 0.0001950737 1.14 8 0.0000812967 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 68.11 sec ---------------------------- Energy calculation finished, energy: -7.613977487E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 4.2455E-06 Target: 1.0000E-06 converged? no Max step 2.6578E-02 Target: 1.8000E-03 converged? no RMS step 7.6703E-04 Target: 1.2000E-03 converged? yes Max grad 8.1749E-04 Target: 4.5000E-04 converged? no RMS grad 1.7660E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.0624E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 44 is 4.706e-04 DFTD Energy: -0.2227860 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.59e-03 <<< >>> Purifying P... IDMP = 8.50e-06 <<< >>> Purifying P... IDMP = 1.23e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3735978743 -757.1434420548 -757.1434420548 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1434420548 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7979216493 DISPERSION CONTRIBUTION TO ENERGY: -0.2227860265 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142323, -0.020995, 0.486888} ANGS QM DIPOLE MOMENT: {26.658543, 10.905994, -2.750057} (|D| = 28.934088) DEBYE MM DIPOLE MOMENT: {9.504763, 28.945896, -21.656643} (|D| = 37.379348) DEBYE TOT DIPOLE MOMENT: {36.163306, 39.851890, -24.406701} (|D| = 59.090142) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738551536 -761.3738551536 0.0001634559 2.45 2 -761.3738554865 -0.0000003329 0.0000503745 1.69 3 -761.3738555179 -0.0000000314 0.0000261342 1.53 4 -761.3738555229 -0.0000000050 0.0000084536 1.45 5 -761.3738555234 -0.0000000005 0.0000034774 1.36 6 -761.3738555235 -0.0000000001 0.0000021485 1.28 7 -761.3738555236 -0.0000000001 0.0000016291 1.21 8 -761.3738555237 -0.0000000001 0.0000007345 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3738555238 Singlet state 1 energy: -761.43259680247604 Singlet state 1 weight: 0.33333333333333 0.97643412758748 X56 X57 -0.20045583606372 X57 X58 0.04977605149148 X56 A57 B58 0.04977605149148 X56 B57 A58 -0.02408815981879 X56 X58 Singlet state 2 energy: -761.39776185516871 Singlet state 2 weight: 0.33333333333333 -0.69439882579043 X56 A57 B58 -0.69439882579043 X56 B57 A58 0.13126682601925 X56 X58 -0.06031799481498 X57 X58 0.06004485190688 A56 X57 B58 0.06004485190688 B56 X57 A58 0.05876413741844 X56 X57 -0.04520679729039 A56 B57 X58 -0.04520679729039 B56 A57 X58 Singlet state 3 energy: -761.29120791388789 Singlet state 3 weight: 0.33333333333333 0.64735722222351 A56 B57 X58 0.64735722222351 B56 A57 X58 0.22918331303272 X56 X58 0.22515850877885 A56 X57 B58 0.22515850877885 B56 X57 A58 -0.08872541735809 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43259680 2 singlet -761.39776186 0.03483495 0.94790699 1307.97875961 3 singlet -761.29120791 0.14138889 3.84738678 322.25567104 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8452 8.3164 -2.0403 24.3972 2 10.6008 2.7451 4.0704 11.6825 3 11.4624 2.9568 4.9866 12.8451 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4242 0.7022 -0.6738 1.7249 0.0691 1 -> 3 -0.7630 -0.3485 -0.0592 0.8409 0.0667 2 -> 3 1.5009 0.7047 0.0851 1.6603 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2086 0.2058 0.2058 C -0.3247 -0.3246 -0.3248 H 0.2465 0.2465 0.2465 H 0.1950 0.1948 0.1945 C 0.6909 0.6105 0.6122 N -0.8646 -0.8768 -0.8325 N -0.6884 -0.6948 -0.6978 C 0.8601 0.7134 0.6174 O -0.8875 -0.9391 -0.9245 C 0.1951 0.0925 0.3500 C 0.0040 -0.4154 -0.6241 H 0.2107 0.2188 0.2210 C -0.2830 0.1174 0.1069 C -0.2364 -0.2243 -0.2306 H 0.2345 0.2343 0.2343 C -0.1643 -0.1550 -0.1570 H 0.2192 0.2167 0.2145 C -0.3726 -0.2362 -0.2452 H 0.2311 0.2306 0.2301 C -0.3640 -0.2574 -0.2489 H 0.2175 0.2172 0.2167 C 0.5083 0.5815 0.5890 O -0.9282 -0.8429 -0.8388 H 0.2172 0.2171 0.2171 H 0.2230 0.2195 0.2186 H 0.2009 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0318 0.0282 0.0745 0.1063 1 -> 3 0.1208 0.0542 0.0194 0.1338 0.0844 2 -> 3 -0.1958 -0.0888 -0.0237 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0879 0.1957 -0.0132 0.2150 -0.3438 1 -> 3 0.0884 -0.1174 -0.0084 0.1472 0.0293 2 -> 3 -0.1126 0.2215 0.0050 0.2485 0.0213 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3052 1.1734 0.6820 -4.4899 -1.2833 0.5008 5.4049 1 -> 3 -0.9358 1.1541 0.7578 -2.0029 -0.4135 -0.5003 2.6861 2 -> 3 1.8857 -2.2608 -1.4497 4.0690 0.7805 1.1159 5.4018 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462252733 1.52 2 0.0214318427 1.44 3 0.0108620411 1.38 4 0.0028970763 1.33 5 0.0015060411 1.26 6 0.0004655188 1.22 7 0.0001951266 1.14 8 0.0000813401 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.00 sec ---------------------------- Energy calculation finished, energy: -7.613977619E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 1.3193E-05 Target: 1.0000E-06 converged? no Max step 2.4120E-03 Target: 1.8000E-03 converged? no RMS step 7.9005E-05 Target: 1.2000E-03 converged? yes Max grad 9.5554E-05 Target: 4.5000E-04 converged? yes RMS grad 5.1157E-06 Target: 3.0000E-04 converged? yes Predicted step length 8.8030E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 45 is 4.566e-04 DFTD Energy: -0.2227865 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.48e-03 <<< >>> Purifying P... IDMP = 7.83e-06 <<< >>> Purifying P... IDMP = 1.04e-10 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3734811886 -757.1434758433 -757.1434758433 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1434758433 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7979554377 DISPERSION CONTRIBUTION TO ENERGY: -0.2227864557 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142323, -0.020996, 0.486889} ANGS QM DIPOLE MOMENT: {26.658318, 10.908315, -2.750235} (|D| = 28.934772) DEBYE MM DIPOLE MOMENT: {9.502696, 28.949250, -21.656884} (|D| = 37.381559) DEBYE TOT DIPOLE MOMENT: {36.161014, 39.857565, -24.407119} (|D| = 59.092740) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738572828 -761.3738572828 0.0001250592 2.40 2 -761.3738574702 -0.0000001875 0.0000437579 1.63 3 -761.3738574895 -0.0000000193 0.0000158749 1.52 4 -761.3738574928 -0.0000000033 0.0000061435 1.45 5 -761.3738574931 -0.0000000003 0.0000037005 1.43 6 -761.3738574932 -0.0000000001 0.0000023729 1.29 7 -761.3738574932 -0.0000000000 0.0000016002 1.24 8 -761.3738574933 -0.0000000001 0.0000008329 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3738574935 Singlet state 1 energy: -761.43260285650285 Singlet state 1 weight: 0.33333333333333 0.97643294410345 X56 X57 -0.20044881780620 X57 X58 0.04978447447450 X56 A57 B58 0.04978447447450 X56 B57 A58 -0.02411058247433 X56 X58 Singlet state 2 energy: -761.39775816462748 Singlet state 2 weight: 0.33333333333333 -0.69438475780771 X56 A57 B58 -0.69438475780771 X56 B57 A58 0.13132340686706 X56 X58 -0.06034211052736 X57 X58 0.06011534819410 A56 X57 B58 0.06011534819410 B56 X57 A58 0.05876881317638 X56 X57 -0.04522789612300 A56 B57 X58 -0.04522789612300 B56 A57 X58 Singlet state 3 energy: -761.29121145929503 Singlet state 3 weight: 0.33333333333333 0.64726653786214 A56 B57 X58 0.64726653786214 B56 A57 X58 0.22940598863837 X56 X58 0.22528407041165 A56 X57 B58 0.22528407041165 B56 X57 A58 -0.08883075298680 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43260286 2 singlet -761.39775816 0.03484469 0.94817215 1307.61297396 3 singlet -761.29121146 0.14139140 3.84745504 322.24995346 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8446 8.3181 -2.0405 24.3973 2 10.6017 2.7475 4.0704 11.6839 3 11.4621 2.9586 4.9868 12.8452 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4247 0.7025 -0.6742 1.7257 0.0692 1 -> 3 -0.7633 -0.3487 -0.0592 0.8413 0.0667 2 -> 3 1.5006 0.7048 0.0852 1.6601 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2087 0.2058 0.2058 C -0.3247 -0.3246 -0.3248 H 0.2465 0.2465 0.2465 H 0.1951 0.1948 0.1945 C 0.6909 0.6105 0.6122 N -0.8646 -0.8768 -0.8325 N -0.6884 -0.6948 -0.6977 C 0.8601 0.7134 0.6174 O -0.8875 -0.9391 -0.9246 C 0.1951 0.0925 0.3500 C 0.0039 -0.4154 -0.6240 H 0.2107 0.2188 0.2210 C -0.2829 0.1175 0.1069 C -0.2364 -0.2244 -0.2306 H 0.2346 0.2344 0.2344 C -0.1644 -0.1551 -0.1571 H 0.2192 0.2166 0.2144 C -0.3726 -0.2362 -0.2452 H 0.2311 0.2305 0.2301 C -0.3639 -0.2574 -0.2488 H 0.2176 0.2173 0.2168 C 0.5083 0.5815 0.5890 O -0.9282 -0.8429 -0.8388 H 0.2172 0.2171 0.2171 H 0.2230 0.2195 0.2186 H 0.2009 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0318 0.0283 0.0746 0.1065 1 -> 3 0.1208 0.0542 0.0194 0.1338 0.0845 2 -> 3 -0.1958 -0.0888 -0.0237 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0879 0.1958 -0.0132 0.2150 -0.3439 1 -> 3 0.0884 -0.1174 -0.0083 0.1472 0.0293 2 -> 3 -0.1126 0.2214 0.0050 0.2485 0.0213 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3063 1.1741 0.6824 -4.4914 -1.2840 0.5009 5.4070 1 -> 3 -0.9363 1.1546 0.7582 -2.0039 -0.4137 -0.5004 2.6874 2 -> 3 1.8854 -2.2606 -1.4496 4.0686 0.7802 1.1156 5.4012 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462226552 1.52 2 0.0214333693 1.44 3 0.0108650146 1.38 4 0.0028965814 1.33 5 0.0015059563 1.26 6 0.0004656251 1.20 7 0.0001951904 1.12 8 0.0000813778 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.38 sec ---------------------------- Energy calculation finished, energy: -7.613977582E+02 Converting Cartesians to HDLC Testing convergence in cycle 46 Energy 3.6905E-06 Target: 1.0000E-06 converged? no Max step 2.0694E-03 Target: 1.8000E-03 converged? no RMS step 6.5465E-05 Target: 1.2000E-03 converged? yes Max grad 1.0225E-04 Target: 4.5000E-04 converged? yes RMS grad 4.3314E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4111E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 46 is 1.119e-03 DFTD Energy: -0.2227876 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.63e-03 <<< >>> Purifying P... IDMP = 8.85e-06 <<< >>> Purifying P... IDMP = 1.33e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3736106112 -757.1435075912 -757.1435075912 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1435075912 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7979871856 DISPERSION CONTRIBUTION TO ENERGY: -0.2227875984 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142323, -0.020996, 0.486889} ANGS QM DIPOLE MOMENT: {26.659743, 10.908637, -2.751049} (|D| = 28.936284) DEBYE MM DIPOLE MOMENT: {9.498928, 28.955558, -21.654633} (|D| = 37.384183) DEBYE TOT DIPOLE MOMENT: {36.158671, 39.864196, -24.405682} (|D| = 59.095185) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738704261 -761.3738704261 0.0005448504 2.44 2 -761.3738716284 -0.0000012023 0.0001481993 1.78 3 -761.3738717614 -0.0000001330 0.0000545837 1.58 4 -761.3738717838 -0.0000000223 0.0000154959 1.53 5 -761.3738717854 -0.0000000016 0.0000053303 1.41 6 -761.3738717856 -0.0000000002 0.0000034237 1.32 7 -761.3738717856 -0.0000000000 0.0000023991 1.26 8 -761.3738717856 0.0000000001 0.0000014018 1.21 9 -761.3738717856 0.0000000000 0.0000007661 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3738717859 Singlet state 1 energy: -761.43262685199977 Singlet state 1 weight: 0.33333333333333 0.97643653407070 X56 X57 -0.20042022965720 X57 X58 0.04978085551493 X56 A57 B58 0.04978085551493 X56 B57 A58 -0.02413539539903 X56 X58 Singlet state 2 energy: -761.39776722980207 Singlet state 2 weight: 0.33333333333333 -0.69436865394719 X56 A57 B58 -0.69436865394719 X56 B57 A58 0.13139469028366 X56 X58 -0.06036353745427 X57 X58 0.06021105250955 A56 X57 B58 0.06021105250955 B56 X57 A58 0.05875468700884 X56 X57 -0.04523918991479 A56 B57 X58 -0.04523918991479 B56 A57 X58 Singlet state 3 energy: -761.29122127578091 Singlet state 3 weight: 0.33333333333333 0.64714974412795 A56 B57 X58 0.64714974412795 B56 A57 X58 0.22967772158698 X56 X58 0.22545512628585 A56 X57 B58 0.22545512628585 B56 X57 A58 -0.08895531073477 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262685 2 singlet -761.39776723 0.03485962 0.94857843 1307.05292535 3 singlet -761.29122128 0.14140558 3.84784087 322.21764083 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8451 8.3183 -2.0412 24.3979 2 10.6048 2.7490 4.0707 11.6872 3 11.4631 2.9589 4.9870 12.8463 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4251 0.7027 -0.6746 1.7262 0.0693 1 -> 3 -0.7638 -0.3488 -0.0593 0.8418 0.0668 2 -> 3 1.5003 0.7045 0.0852 1.6597 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5506 -0.5508 H 0.2086 0.2058 0.2058 C -0.3247 -0.3246 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1945 C 0.6910 0.6105 0.6122 N -0.8647 -0.8769 -0.8325 N -0.6884 -0.6948 -0.6977 C 0.8602 0.7134 0.6174 O -0.8876 -0.9392 -0.9246 C 0.1952 0.0927 0.3500 C 0.0038 -0.4155 -0.6238 H 0.2107 0.2188 0.2210 C -0.2829 0.1174 0.1068 C -0.2364 -0.2244 -0.2306 H 0.2347 0.2345 0.2345 C -0.1645 -0.1551 -0.1572 H 0.2191 0.2165 0.2143 C -0.3727 -0.2362 -0.2452 H 0.2311 0.2305 0.2301 C -0.3638 -0.2573 -0.2488 H 0.2177 0.2174 0.2169 C 0.5083 0.5814 0.5889 O -0.9282 -0.8429 -0.8388 H 0.2172 0.2171 0.2171 H 0.2230 0.2195 0.2186 H 0.2010 0.2006 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0318 0.0283 0.0747 0.1066 1 -> 3 0.1209 0.0543 0.0194 0.1339 0.0846 2 -> 3 -0.1958 -0.0888 -0.0237 0.2162 0.2926 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0878 0.1958 -0.0132 0.2150 -0.3440 1 -> 3 0.0884 -0.1175 -0.0084 0.1473 0.0294 2 -> 3 -0.1126 0.2214 0.0051 0.2484 0.0213 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3068 1.1753 0.6827 -4.4924 -1.2842 0.5008 5.4083 1 -> 3 -0.9367 1.1554 0.7587 -2.0046 -0.4140 -0.5007 2.6886 2 -> 3 1.8848 -2.2603 -1.4495 4.0673 0.7801 1.1152 5.3998 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462161298 1.49 2 0.0214347909 1.42 3 0.0108689268 1.35 4 0.0028952003 1.30 5 0.0015054671 1.24 6 0.0004657222 1.19 7 0.0001952442 1.11 8 0.0000814026 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.09 sec ---------------------------- Energy calculation finished, energy: -7.613977672E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 47 Energy 9.0652E-06 Target: 1.0000E-06 converged? no Max step 4.0734E-03 Target: 1.8000E-03 converged? no RMS step 1.7931E-04 Target: 1.2000E-03 converged? yes Max grad 2.3648E-04 Target: 4.5000E-04 converged? yes RMS grad 5.1592E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.9780E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 47 is 2.497e-03 DFTD Energy: -0.2227855 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.14e-03 <<< >>> Purifying P... IDMP = 1.27e-05 <<< >>> Purifying P... IDMP = 2.70e-10 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3740231230 -757.1433952763 -757.1433952763 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433952763 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7978748707 DISPERSION CONTRIBUTION TO ENERGY: -0.2227855388 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020996, 0.486888} ANGS QM DIPOLE MOMENT: {26.665198, 10.904627, -2.753456} (|D| = 28.940028) DEBYE MM DIPOLE MOMENT: {9.487687, 28.961231, -21.646265} (|D| = 37.380877) DEBYE TOT DIPOLE MOMENT: {36.152886, 39.865858, -24.399721} (|D| = 59.090306) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738849590 -761.3738849590 0.0010759346 2.41 2 -761.3738893338 -0.0000043748 0.0002854149 1.76 3 -761.3738898278 -0.0000004940 0.0001003205 1.64 4 -761.3738899108 -0.0000000830 0.0000264465 1.59 5 -761.3738899159 -0.0000000051 0.0000094972 1.59 6 -761.3738899165 -0.0000000006 0.0000052972 1.38 7 -761.3738899167 -0.0000000002 0.0000026835 1.34 8 -761.3738899168 -0.0000000001 0.0000015585 1.27 9 -761.3738899168 -0.0000000000 0.0000006482 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3738899171 Singlet state 1 energy: -761.43263919282629 Singlet state 1 weight: 0.33333333333333 0.97641817294159 X56 X57 -0.20051197823524 X57 X58 0.04976646569936 X56 A57 B58 0.04976646569936 X56 B57 A58 -0.02415296193911 X56 X58 Singlet state 2 energy: -761.39776905519318 Singlet state 2 weight: 0.33333333333333 -0.69435425479173 X56 A57 B58 -0.69435425479173 X56 B57 A58 0.13143298950705 X56 X58 -0.06040001984781 X57 X58 0.06027635578866 A56 X57 B58 0.06027635578866 B56 X57 A58 0.05872158308642 X56 X57 -0.04531468924300 A56 B57 X58 -0.04531468924300 B56 A57 X58 Singlet state 3 energy: -761.29126150335446 Singlet state 3 weight: 0.33333333333333 0.64706600316707 A56 B57 X58 0.64706600316707 B56 A57 X58 0.22985409430460 X56 X58 0.22558184811535 A56 X57 B58 0.22558184811535 B56 X57 A58 -0.08907252523077 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43263919 2 singlet -761.39776906 0.03487014 0.94886457 1306.65877059 3 singlet -761.29126150 0.14137769 3.84708203 322.28119826 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8499 8.3168 -2.0435 24.4021 2 10.6091 2.7480 4.0710 11.6908 3 11.4691 2.9581 4.9872 12.8516 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4255 0.7028 -0.6750 1.7268 0.0693 1 -> 3 -0.7641 -0.3487 -0.0593 0.8420 0.0668 2 -> 3 1.5005 0.7040 0.0851 1.6597 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2086 0.2057 0.2057 C -0.3247 -0.3247 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1946 C 0.6909 0.6104 0.6120 N -0.8647 -0.8769 -0.8325 N -0.6883 -0.6947 -0.6976 C 0.8601 0.7134 0.6173 O -0.8876 -0.9392 -0.9246 C 0.1952 0.0927 0.3499 C 0.0038 -0.4155 -0.6238 H 0.2107 0.2188 0.2210 C -0.2828 0.1174 0.1068 C -0.2363 -0.2243 -0.2305 H 0.2347 0.2345 0.2345 C -0.1646 -0.1553 -0.1573 H 0.2190 0.2165 0.2143 C -0.3727 -0.2362 -0.2452 H 0.2311 0.2305 0.2301 C -0.3637 -0.2572 -0.2487 H 0.2178 0.2175 0.2170 C 0.5081 0.5813 0.5888 O -0.9283 -0.8429 -0.8388 H 0.2171 0.2171 0.2171 H 0.2231 0.2196 0.2187 H 0.2010 0.2007 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0318 0.0283 0.0747 0.1067 1 -> 3 0.1209 0.0542 0.0194 0.1339 0.0846 2 -> 3 -0.1957 -0.0887 -0.0237 0.2162 0.2924 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0879 0.1959 -0.0131 0.2151 -0.3442 1 -> 3 0.0884 -0.1174 -0.0086 0.1473 0.0294 2 -> 3 -0.1125 0.2212 0.0053 0.2482 0.0214 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3065 1.1771 0.6827 -4.4943 -1.2836 0.5005 5.4101 1 -> 3 -0.9372 1.1561 0.7591 -2.0056 -0.4145 -0.5008 2.6900 2 -> 3 1.8845 -2.2605 -1.4495 4.0673 0.7805 1.1153 5.3999 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462175905 1.49 2 0.0214366898 1.41 3 0.0108739738 1.35 4 0.0028961310 1.30 5 0.0015063482 1.23 6 0.0004662047 1.19 7 0.0001955030 1.11 8 0.0000816204 1.20 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.57 sec ---------------------------- Energy calculation finished, energy: -7.613977691E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 48 Energy 1.8254E-06 Target: 1.0000E-06 converged? no Max step 1.2467E-02 Target: 1.8000E-03 converged? no RMS step 3.7020E-04 Target: 1.2000E-03 converged? yes Max grad 3.1301E-04 Target: 4.5000E-04 converged? yes RMS grad 9.9361E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.2875E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 48 is 2.203e-03 DFTD Energy: -0.2227904 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.63e-03 <<< >>> Purifying P... IDMP = 1.69e-05 <<< >>> Purifying P... IDMP = 4.82e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3744371702 -757.1433149390 -757.1433149390 0.97 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433149390 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7977945334 DISPERSION CONTRIBUTION TO ENERGY: -0.2227903558 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020995, 0.486887} ANGS QM DIPOLE MOMENT: {26.667556, 10.899363, -2.753708} (|D| = 28.940241) DEBYE MM DIPOLE MOMENT: {9.479959, 28.961189, -21.639384} (|D| = 37.374898) DEBYE TOT DIPOLE MOMENT: {36.147515, 39.860551, -24.393091} (|D| = 59.080702) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738840635 -761.3738840635 0.0008968287 2.43 2 -761.3738871984 -0.0000031349 0.0002352206 1.76 3 -761.3738875495 -0.0000003512 0.0000873823 1.64 4 -761.3738876073 -0.0000000578 0.0000355622 1.58 5 -761.3738876112 -0.0000000039 0.0000078901 1.48 6 -761.3738876115 -0.0000000004 0.0000043512 1.37 7 -761.3738876116 -0.0000000001 0.0000022640 1.33 8 -761.3738876116 0.0000000000 0.0000011911 1.24 9 -761.3738876116 0.0000000000 0.0000005811 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3738876116 Singlet state 1 energy: -761.43264795993593 Singlet state 1 weight: 0.33333333333333 0.97643160817578 X56 X57 -0.20044111648141 X57 X58 0.04977052983805 X56 A57 B58 0.04977052983805 X56 B57 A58 -0.02416344005868 X56 X58 Singlet state 2 energy: -761.39777260945152 Singlet state 2 weight: 0.33333333333333 -0.69435056067995 X56 A57 B58 -0.69435056067995 X56 B57 A58 0.13148250200332 X56 X58 -0.06040283708196 X57 X58 0.06028373053748 A56 X57 B58 0.06028373053748 B56 X57 A58 0.05873051157650 X56 X57 -0.04528199079779 A56 B57 X58 -0.04528199079779 B56 A57 X58 Singlet state 3 energy: -761.29124226548197 Singlet state 3 weight: 0.33333333333333 0.64703648053845 A56 B57 X58 0.64703648053845 B56 A57 X58 0.22985360253702 X56 X58 0.22567256475382 A56 X57 B58 0.22567256475382 B56 X57 A58 -0.08904025659147 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43264796 2 singlet -761.39777261 0.03487535 0.94900641 1306.46346308 3 singlet -761.29124227 0.14140569 3.84784409 322.21737141 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8502 8.3128 -2.0433 24.4010 2 10.6126 2.7457 4.0715 11.6937 3 11.4714 2.9548 4.9875 12.8530 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4256 0.7028 -0.6752 1.7269 0.0693 1 -> 3 -0.7645 -0.3485 -0.0592 0.8423 0.0669 2 -> 3 1.5005 0.7034 0.0848 1.6593 0.1955 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5505 -0.5507 H 0.2085 0.2057 0.2057 C -0.3247 -0.3247 -0.3249 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1946 C 0.6910 0.6105 0.6122 N -0.8648 -0.8770 -0.8326 N -0.6884 -0.6948 -0.6977 C 0.8601 0.7134 0.6173 O -0.8876 -0.9391 -0.9246 C 0.1953 0.0928 0.3500 C 0.0037 -0.4156 -0.6238 H 0.2108 0.2188 0.2210 C -0.2831 0.1172 0.1066 C -0.2360 -0.2240 -0.2303 H 0.2347 0.2345 0.2345 C -0.1646 -0.1553 -0.1573 H 0.2190 0.2165 0.2143 C -0.3727 -0.2362 -0.2453 H 0.2310 0.2305 0.2301 C -0.3637 -0.2572 -0.2487 H 0.2178 0.2175 0.2170 C 0.5081 0.5813 0.5887 O -0.9282 -0.8429 -0.8388 H 0.2171 0.2170 0.2170 H 0.2232 0.2196 0.2187 H 0.2010 0.2007 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0318 0.0283 0.0747 0.1067 1 -> 3 0.1210 0.0542 0.0194 0.1340 0.0847 2 -> 3 -0.1958 -0.0886 -0.0236 0.2162 0.2924 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0879 0.1959 -0.0130 0.2151 -0.3443 1 -> 3 0.0885 -0.1175 -0.0087 0.1473 0.0294 2 -> 3 -0.1124 0.2211 0.0056 0.2481 0.0214 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3060 1.1779 0.6823 -4.4948 -1.2829 0.5004 5.4102 1 -> 3 -0.9371 1.1566 0.7593 -2.0054 -0.4147 -0.5013 2.6902 2 -> 3 1.8835 -2.2604 -1.4495 4.0653 0.7805 1.1157 5.3980 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462125032 1.50 2 0.0214357158 1.42 3 0.0108748478 1.39 4 0.0028947997 1.34 5 0.0015056856 1.27 6 0.0004660638 1.23 7 0.0001953897 1.15 8 0.0000815234 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.46 sec ---------------------------- Energy calculation finished, energy: -7.613977726E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 3.5543E-06 Target: 1.0000E-06 converged? no Max step 1.1342E-02 Target: 1.8000E-03 converged? no RMS step 3.1885E-04 Target: 1.2000E-03 converged? yes Max grad 1.1140E-04 Target: 4.5000E-04 converged? yes RMS grad 4.9228E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.9308E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 49 is 1.600e-03 **** resetting density **** DFTD Energy: -0.2227926 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.88e-15 <<< 1 0.3744996920 -757.1435105286 -757.1435105286 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1435105286 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7979901230 DISPERSION CONTRIBUTION TO ENERGY: -0.2227925865 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020994, 0.486887} ANGS QM DIPOLE MOMENT: {26.682485, 10.891215, -2.765967} (|D| = 28.952101) DEBYE MM DIPOLE MOMENT: {9.475504, 28.958372, -21.634045} (|D| = 37.368494) DEBYE TOT DIPOLE MOMENT: {36.157989, 39.849586, -24.400013} (|D| = 59.082572) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738820196 -761.3738820196 0.0005618258 2.42 2 -761.3738835619 -0.0000015423 0.0001542548 1.72 3 -761.3738837343 -0.0000001724 0.0000680154 1.61 4 -761.3738837632 -0.0000000288 0.0000175635 1.56 5 -761.3738837653 -0.0000000022 0.0000084630 1.46 6 -761.3738837656 -0.0000000003 0.0000048142 1.38 7 -761.3738837657 -0.0000000001 0.0000023146 1.34 8 -761.3738837657 0.0000000000 0.0000009447 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3738837658 Singlet state 1 energy: -761.43265078774868 Singlet state 1 weight: 0.33333333333333 0.97644317668384 X56 X57 -0.20039390683325 X57 X58 0.04975945498774 X56 A57 B58 0.04975945498774 X56 B57 A58 -0.02415369950629 X56 X58 Singlet state 2 energy: -761.39777663779398 Singlet state 2 weight: 0.33333333333333 -0.69435858872718 X56 A57 B58 -0.69435858872718 X56 B57 A58 0.13147928521237 X56 X58 -0.06038573185221 X57 X58 0.06023920296893 A56 X57 B58 0.06023920296893 B56 X57 A58 0.05872248550581 X56 X57 -0.04523940769763 A56 B57 X58 -0.04523940769763 B56 A57 X58 Singlet state 3 energy: -761.29122387184077 Singlet state 3 weight: 0.33333333333333 0.64707953958743 A56 B57 X58 0.64707953958743 B56 A57 X58 0.22969421954681 X56 X58 0.22564983980133 A56 X57 B58 0.22564983980133 B56 X57 A58 -0.08894221266007 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43265079 2 singlet -761.39777664 0.03487415 0.94897375 1306.50843760 3 singlet -761.29122387 0.14142692 3.84842155 322.16902191 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8503 8.3090 -2.0437 24.3999 2 10.6141 2.7430 4.0714 11.6944 3 11.4730 2.9516 4.9869 12.8534 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4251 0.7025 -0.6751 1.7263 0.0693 1 -> 3 -0.7645 -0.3483 -0.0590 0.8422 0.0669 2 -> 3 1.5006 0.7029 0.0845 1.6592 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5491 -0.5505 -0.5506 H 0.2085 0.2057 0.2056 C -0.3247 -0.3246 -0.3248 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1946 C 0.6911 0.6106 0.6123 N -0.8649 -0.8771 -0.8327 N -0.6885 -0.6949 -0.6978 C 0.8601 0.7134 0.6172 O -0.8875 -0.9391 -0.9245 C 0.1953 0.0928 0.3500 C 0.0037 -0.4156 -0.6238 H 0.2108 0.2189 0.2210 C -0.2833 0.1170 0.1064 C -0.2357 -0.2237 -0.2300 H 0.2346 0.2344 0.2344 C -0.1645 -0.1552 -0.1572 H 0.2191 0.2165 0.2143 C -0.3727 -0.2363 -0.2454 H 0.2310 0.2305 0.2301 C -0.3638 -0.2573 -0.2487 H 0.2177 0.2174 0.2169 C 0.5081 0.5813 0.5887 O -0.9282 -0.8428 -0.8388 H 0.2170 0.2170 0.2170 H 0.2232 0.2196 0.2188 H 0.2010 0.2007 0.2004 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0318 0.0283 0.0747 0.1067 1 -> 3 0.1211 0.0542 0.0194 0.1340 0.0847 2 -> 3 -0.1958 -0.0886 -0.0236 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0881 0.1959 -0.0129 0.2152 -0.3443 1 -> 3 0.0885 -0.1175 -0.0089 0.1474 0.0295 2 -> 3 -0.1125 0.2212 0.0058 0.2482 0.0215 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3048 1.1776 0.6816 -4.4940 -1.2819 0.5004 5.4086 1 -> 3 -0.9366 1.1566 0.7592 -2.0045 -0.4147 -0.5015 2.6894 2 -> 3 1.8828 -2.2607 -1.4495 4.0640 0.7806 1.1162 5.3971 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462115102 1.52 2 0.0214337748 1.45 3 0.0108733244 1.38 4 0.0028942261 1.33 5 0.0015052832 1.27 6 0.0004658499 1.22 7 0.0001952317 1.12 8 0.0000814147 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.80 sec ---------------------------- Energy calculation finished, energy: -7.613977766E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 50 Energy 4.0283E-06 Target: 1.0000E-06 converged? no Max step 8.6970E-03 Target: 1.8000E-03 converged? no RMS step 2.1795E-04 Target: 1.2000E-03 converged? yes Max grad 6.7898E-05 Target: 4.5000E-04 converged? yes RMS grad 3.8323E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.8469E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 50 is 2.118e-03 DFTD Energy: -0.2227950 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.49e-04 <<< >>> Purifying P... IDMP = 4.02e-07 <<< >>> Purifying P... IDMP = 2.98e-13 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3747460201 -757.1433967765 -757.1433967765 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433967765 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7978763709 DISPERSION CONTRIBUTION TO ENERGY: -0.2227949607 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142325, -0.020993, 0.486886} ANGS QM DIPOLE MOMENT: {26.684940, 10.885082, -2.766615} (|D| = 28.952118) DEBYE MM DIPOLE MOMENT: {9.469998, 28.953980, -21.631389} (|D| = 37.362157) DEBYE TOT DIPOLE MOMENT: {36.154937, 39.839061, -24.398004} (|D| = 59.072776) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738855599 -761.3738855599 0.0007742977 2.40 2 -761.3738884127 -0.0000028528 0.0002135657 1.74 3 -761.3738887382 -0.0000003254 0.0000946056 1.63 4 -761.3738887944 -0.0000000562 0.0000250799 1.57 5 -761.3738887981 -0.0000000037 0.0000144034 1.47 6 -761.3738887987 -0.0000000006 0.0000079704 1.39 7 -761.3738887988 -0.0000000002 0.0000038162 1.32 8 -761.3738887989 -0.0000000000 0.0000015273 1.27 9 -761.3738887989 -0.0000000000 0.0000006217 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3738887990 Singlet state 1 energy: -761.43264551834477 Singlet state 1 weight: 0.33333333333333 0.97643677221403 X56 X57 -0.20042762923621 X57 X58 0.04977529977068 X56 A57 B58 0.04977529977068 X56 B57 A58 -0.02414749793871 X56 X58 Singlet state 2 energy: -761.39778304094955 Singlet state 2 weight: 0.33333333333333 -0.69436437103463 X56 A57 B58 -0.69436437103463 X56 B57 A58 0.13145799005686 X56 X58 -0.06039047896433 X57 X58 0.06016991972514 A56 X57 B58 0.06016991972514 B56 X57 A58 0.05875094571435 X56 X57 -0.04525215615996 A56 B57 X58 -0.04525215615996 B56 A57 X58 Singlet state 3 energy: -761.29123783783996 Singlet state 3 weight: 0.33333333333333 0.64714267992320 A56 B57 X58 0.64714267992320 B56 A57 X58 0.22949993829087 X56 X58 0.22558658936320 A56 X57 B58 0.22558658936320 B56 X57 A58 -0.08885039473081 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43264552 2 singlet -761.39778304 0.03486248 0.94865612 1306.94587919 3 singlet -761.29123784 0.14140768 3.84789813 322.21284592 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8517 8.3053 -2.0444 24.4000 2 10.6148 2.7396 4.0717 11.6944 3 11.4765 2.9488 4.9871 12.8560 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4251 0.7023 -0.6752 1.7263 0.0693 1 -> 3 -0.7645 -0.3480 -0.0588 0.8420 0.0668 2 -> 3 1.5010 0.7024 0.0841 1.6593 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5491 -0.5505 -0.5506 H 0.2084 0.2056 0.2056 C -0.3247 -0.3246 -0.3248 H 0.2465 0.2465 0.2465 H 0.1951 0.1949 0.1946 C 0.6911 0.6107 0.6123 N -0.8649 -0.8771 -0.8328 N -0.6885 -0.6949 -0.6978 C 0.8600 0.7132 0.6172 O -0.8875 -0.9391 -0.9245 C 0.1953 0.0928 0.3502 C 0.0038 -0.4154 -0.6239 H 0.2108 0.2189 0.2211 C -0.2835 0.1169 0.1063 C -0.2354 -0.2233 -0.2296 H 0.2345 0.2343 0.2343 C -0.1644 -0.1551 -0.1572 H 0.2191 0.2166 0.2144 C -0.3727 -0.2364 -0.2455 H 0.2311 0.2305 0.2301 C -0.3639 -0.2573 -0.2487 H 0.2176 0.2173 0.2168 C 0.5080 0.5812 0.5887 O -0.9282 -0.8429 -0.8388 H 0.2170 0.2170 0.2170 H 0.2233 0.2197 0.2188 H 0.2010 0.2007 0.2005 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0318 0.0283 0.0747 0.1066 1 -> 3 0.1210 0.0541 0.0193 0.1340 0.0846 2 -> 3 -0.1958 -0.0885 -0.0235 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0883 0.1958 -0.0129 0.2152 -0.3445 1 -> 3 0.0885 -0.1175 -0.0090 0.1473 0.0295 2 -> 3 -0.1124 0.2211 0.0061 0.2481 0.0217 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3041 1.1779 0.6809 -4.4948 -1.2811 0.5005 5.4087 1 -> 3 -0.9364 1.1567 0.7591 -2.0043 -0.4149 -0.5019 2.6893 2 -> 3 1.8827 -2.2613 -1.4498 4.0643 0.7811 1.1173 5.3979 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462181184 1.50 2 0.0214331180 1.49 3 0.0108725505 1.38 4 0.0028959799 1.32 5 0.0015061628 1.25 6 0.0004659856 1.23 7 0.0001952836 1.12 8 0.0000814655 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.66 sec ---------------------------- Energy calculation finished, energy: -7.613977830E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 51 Energy 6.4032E-06 Target: 1.0000E-06 converged? no Max step 1.1355E-02 Target: 1.8000E-03 converged? no RMS step 2.8608E-04 Target: 1.2000E-03 converged? yes Max grad 2.4816E-04 Target: 4.5000E-04 converged? yes RMS grad 5.4266E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.1518E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 51 is 2.218e-03 DFTD Energy: -0.2227973 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.10e-03 <<< >>> Purifying P... IDMP = 1.57e-06 <<< >>> Purifying P... IDMP = 4.94e-12 <<< >>> Purifying P... IDMP = 6.66e-16 <<< 1 0.3749821610 -757.1433183913 -757.1433183913 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433183913 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7977979857 DISPERSION CONTRIBUTION TO ENERGY: -0.2227973314 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142325, -0.020992, 0.486886} ANGS QM DIPOLE MOMENT: {26.684672, 10.879280, -2.768261} (|D| = 28.949848) DEBYE MM DIPOLE MOMENT: {9.470383, 28.952173, -21.630331} (|D| = 37.360242) DEBYE TOT DIPOLE MOMENT: {36.155055, 39.831453, -24.398593} (|D| = 59.067961) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738756568 -761.3738756568 0.0009413462 2.40 2 -761.3738793229 -0.0000036661 0.0002593809 1.75 3 -761.3738797493 -0.0000004264 0.0001042582 1.63 4 -761.3738798240 -0.0000000747 0.0000318010 1.58 5 -761.3738798301 -0.0000000062 0.0000177612 1.48 6 -761.3738798311 -0.0000000010 0.0000099241 1.41 7 -761.3738798314 -0.0000000003 0.0000045190 1.36 8 -761.3738798315 -0.0000000000 0.0000019859 1.30 9 -761.3738798314 0.0000000000 0.0000007952 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3738798316 Singlet state 1 energy: -761.43264735586911 Singlet state 1 weight: 0.33333333333333 0.97645546372074 X56 X57 -0.20034162304545 X57 X58 0.04976675537583 X56 A57 B58 0.04976675537583 X56 B57 A58 -0.02413908763249 X56 X58 Singlet state 2 energy: -761.39778701441321 Singlet state 2 weight: 0.33333333333333 -0.69437279314215 X56 A57 B58 -0.69437279314215 X56 B57 A58 0.13145908018265 X56 X58 -0.06036664319977 X57 X58 0.06013539987982 A56 X57 B58 0.06013539987982 B56 X57 A58 0.05874774610201 X56 X57 -0.04518515577479 A56 B57 X58 -0.04518515577479 B56 A57 X58 Singlet state 3 energy: -761.29120512448083 Singlet state 3 weight: 0.33333333333333 0.64718175223976 A56 B57 X58 0.64718175223976 B56 A57 X58 0.22937321849782 X56 X58 0.22555672432169 A56 X57 B58 0.22555672432169 B56 X57 A58 -0.08875997159567 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43264736 2 singlet -761.39778701 0.03486034 0.94859800 1307.02595750 3 singlet -761.29120512 0.14144223 3.84883831 322.13413719 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8494 8.3008 -2.0458 24.3964 2 10.6159 2.7378 4.0712 11.6948 3 11.4765 2.9455 4.9861 12.8549 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4245 0.7020 -0.6751 1.7256 0.0692 1 -> 3 -0.7646 -0.3476 -0.0585 0.8419 0.0668 2 -> 3 1.5011 0.7018 0.0836 1.6592 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5491 -0.5505 -0.5506 H 0.2083 0.2055 0.2055 C -0.3247 -0.3246 -0.3248 H 0.2464 0.2464 0.2464 H 0.1951 0.1949 0.1946 C 0.6912 0.6108 0.6125 N -0.8650 -0.8771 -0.8328 N -0.6886 -0.6950 -0.6979 C 0.8599 0.7132 0.6170 O -0.8875 -0.9390 -0.9245 C 0.1953 0.0928 0.3503 C 0.0039 -0.4155 -0.6238 H 0.2108 0.2189 0.2211 C -0.2840 0.1166 0.1060 C -0.2348 -0.2228 -0.2290 H 0.2345 0.2343 0.2343 C -0.1643 -0.1550 -0.1571 H 0.2192 0.2167 0.2145 C -0.3729 -0.2367 -0.2457 H 0.2311 0.2305 0.2301 C -0.3639 -0.2574 -0.2488 H 0.2176 0.2173 0.2168 C 0.5080 0.5812 0.5887 O -0.9282 -0.8429 -0.8389 H 0.2170 0.2170 0.2170 H 0.2234 0.2198 0.2189 H 0.2010 0.2007 0.2005 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0318 0.0283 0.0746 0.1066 1 -> 3 0.1211 0.0541 0.0193 0.1340 0.0847 2 -> 3 -0.1959 -0.0884 -0.0235 0.2163 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0885 0.1958 -0.0127 0.2152 -0.3445 1 -> 3 0.0885 -0.1175 -0.0092 0.1474 0.0296 2 -> 3 -0.1125 0.2212 0.0064 0.2482 0.0218 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3026 1.1771 0.6797 -4.4933 -1.2799 0.5007 5.4063 1 -> 3 -0.9356 1.1569 0.7591 -2.0029 -0.4149 -0.5021 2.6881 2 -> 3 1.8813 -2.2621 -1.4501 4.0622 0.7810 1.1179 5.3963 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462154749 1.50 2 0.0214295795 1.45 3 0.0108692040 1.39 4 0.0028947818 1.33 5 0.0015052485 1.27 6 0.0004654757 1.23 7 0.0001949541 1.14 8 0.0000812295 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 66.09 sec ---------------------------- Energy calculation finished, energy: -7.613977870E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 52 Energy 3.9735E-06 Target: 1.0000E-06 converged? no Max step 1.0947E-02 Target: 1.8000E-03 converged? no RMS step 3.0876E-04 Target: 1.2000E-03 converged? yes Max grad 1.7113E-04 Target: 4.5000E-04 converged? yes RMS grad 7.2922E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.1614E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 52 is 1.097e-03 DFTD Energy: -0.2227963 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.33e-03 <<< >>> Purifying P... IDMP = 2.58e-06 <<< >>> Purifying P... IDMP = 1.31e-11 <<< >>> Purifying P... IDMP = 2.11e-15 <<< 1 0.3749668093 -757.1433094003 -757.1433094003 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433094003 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7977889947 DISPERSION CONTRIBUTION TO ENERGY: -0.2227963338 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142325, -0.020992, 0.486886} ANGS QM DIPOLE MOMENT: {26.685731, 10.878023, -2.769354} (|D| = 28.950456) DEBYE MM DIPOLE MOMENT: {9.472096, 28.953805, -21.634748} (|D| = 37.364498) DEBYE TOT DIPOLE MOMENT: {36.157827, 39.831828, -24.404102} (|D| = 59.072186) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738836335 -761.3738836335 0.0005416228 2.41 2 -761.3738847296 -0.0000010960 0.0001513318 1.69 3 -761.3738848585 -0.0000001289 0.0000524872 1.56 4 -761.3738848814 -0.0000000229 0.0000215887 1.50 5 -761.3738848831 -0.0000000017 0.0000103281 1.41 6 -761.3738848834 -0.0000000003 0.0000061388 1.33 7 -761.3738848835 -0.0000000001 0.0000027191 1.30 8 -761.3738848834 0.0000000000 0.0000010295 1.25 9 -761.3738848835 -0.0000000000 0.0000003387 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3738848838 Singlet state 1 energy: -761.43264217591047 Singlet state 1 weight: 0.33333333333333 0.97644642948131 X56 X57 -0.20038086545491 X57 X58 0.04977860873654 X56 A57 B58 0.04977860873654 X56 B57 A58 -0.02413829715480 X56 X58 Singlet state 2 energy: -761.39778903538422 Singlet state 2 weight: 0.33333333333333 -0.69437280795711 X56 A57 B58 -0.69437280795711 X56 B57 A58 0.13143566449650 X56 X58 -0.06037216444770 X57 X58 0.06013508569286 A56 X57 B58 0.06013508569286 B56 X57 A58 0.05876196651522 X56 X57 -0.04520646649798 A56 B57 X58 -0.04520646649798 B56 A57 X58 Singlet state 3 energy: -761.29122344005157 Singlet state 3 weight: 0.33333333333333 0.64719453693237 A56 B57 X58 0.64719453693237 B56 A57 X58 0.22938335567892 X56 X58 0.22551027675022 A56 X57 B58 0.22551027675022 B56 X57 A58 -0.08878454805817 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43264218 2 singlet -761.39778904 0.03485314 0.94840205 1307.29599921 3 singlet -761.29122344 0.14141874 3.84819896 322.18765705 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8505 8.3006 -2.0473 24.3975 2 10.6160 2.7378 4.0715 11.6950 3 11.4775 2.9455 4.9863 12.8558 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4245 0.7021 -0.6752 1.7257 0.0692 1 -> 3 -0.7645 -0.3474 -0.0584 0.8418 0.0668 2 -> 3 1.5014 0.7016 0.0835 1.6593 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5491 -0.5505 -0.5506 H 0.2083 0.2055 0.2055 C -0.3247 -0.3246 -0.3248 H 0.2464 0.2464 0.2464 H 0.1951 0.1949 0.1946 C 0.6912 0.6108 0.6124 N -0.8650 -0.8772 -0.8329 N -0.6885 -0.6949 -0.6979 C 0.8599 0.7131 0.6170 O -0.8875 -0.9391 -0.9246 C 0.1954 0.0929 0.3504 C 0.0040 -0.4153 -0.6238 H 0.2108 0.2189 0.2211 C -0.2840 0.1165 0.1059 C -0.2346 -0.2225 -0.2288 H 0.2345 0.2343 0.2343 C -0.1644 -0.1551 -0.1571 H 0.2192 0.2167 0.2145 C -0.3730 -0.2367 -0.2458 H 0.2311 0.2306 0.2302 C -0.3639 -0.2574 -0.2489 H 0.2176 0.2173 0.2168 C 0.5080 0.5812 0.5887 O -0.9283 -0.8430 -0.8389 H 0.2171 0.2170 0.2170 H 0.2234 0.2198 0.2189 H 0.2011 0.2007 0.2005 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0318 0.0283 0.0746 0.1065 1 -> 3 0.1211 0.0541 0.0193 0.1340 0.0846 2 -> 3 -0.1959 -0.0884 -0.0235 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0885 0.1958 -0.0126 0.2152 -0.3446 1 -> 3 0.0885 -0.1175 -0.0093 0.1474 0.0296 2 -> 3 -0.1125 0.2211 0.0065 0.2482 0.0219 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3025 1.1776 0.6794 -4.4936 -1.2798 0.5008 5.4066 1 -> 3 -0.9356 1.1570 0.7591 -2.0029 -0.4150 -0.5022 2.6882 2 -> 3 1.8813 -2.2627 -1.4505 4.0630 0.7812 1.1183 5.3974 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462176738 1.53 2 0.0214297104 1.46 3 0.0108692217 1.38 4 0.0028956920 1.33 5 0.0015057996 1.27 6 0.0004656793 1.23 7 0.0001950908 1.14 8 0.0000813276 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.62 sec ---------------------------- Energy calculation finished, energy: -7.613977890E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 2.0210E-06 Target: 1.0000E-06 converged? no Max step 4.5236E-03 Target: 1.8000E-03 converged? no RMS step 1.6074E-04 Target: 1.2000E-03 converged? yes Max grad 1.1871E-04 Target: 4.5000E-04 converged? yes RMS grad 4.8662E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.4917E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 53 is 1.724e-03 DFTD Energy: -0.2227937 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.69e-03 <<< >>> Purifying P... IDMP = 4.64e-06 <<< >>> Purifying P... IDMP = 4.13e-11 <<< >>> Purifying P... IDMP = 1.55e-15 <<< 1 0.3749573770 -757.1433648261 -757.1433648261 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433648261 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7978444205 DISPERSION CONTRIBUTION TO ENERGY: -0.2227937494 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142325, -0.020992, 0.486887} ANGS QM DIPOLE MOMENT: {26.686981, 10.877045, -2.770730} (|D| = 28.951374) DEBYE MM DIPOLE MOMENT: {9.482697, 28.956039, -21.646670} (|D| = 37.375822) DEBYE TOT DIPOLE MOMENT: {36.169678, 39.833084, -24.417401} (|D| = 59.085782) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738965420 -761.3738965420 0.0008986815 2.38 2 -761.3738995247 -0.0000029827 0.0002493838 1.74 3 -761.3738998713 -0.0000003466 0.0000893098 1.62 4 -761.3738999331 -0.0000000618 0.0000269711 1.56 5 -761.3738999367 -0.0000000036 0.0000151010 1.44 6 -761.3738999374 -0.0000000007 0.0000090502 1.37 7 -761.3738999377 -0.0000000002 0.0000042048 1.32 8 -761.3738999377 -0.0000000001 0.0000016512 1.27 9 -761.3738999378 -0.0000000000 0.0000005461 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3738999380 Singlet state 1 energy: -761.43263283450960 Singlet state 1 weight: 0.33333333333333 0.97642228529322 X56 X57 -0.20048552654636 X57 X58 0.04981123785012 X56 A57 B58 0.04981123785012 X56 B57 A58 -0.02413133738483 X56 X58 Singlet state 2 energy: -761.39779857896644 Singlet state 2 weight: 0.33333333333333 -0.69437490076806 X56 A57 B58 -0.69437490076806 X56 B57 A58 0.13135541769832 X56 X58 -0.06037830993738 X57 X58 0.06013096760669 A56 X57 B58 0.06013096760669 B56 X57 A58 0.05880165875101 X56 X57 -0.04526647045334 A56 B57 X58 -0.04526647045334 B56 A57 X58 Singlet state 3 energy: -761.29126840046672 Singlet state 3 weight: 0.33333333333333 0.64723911189030 A56 B57 X58 0.64723911189030 B56 A57 X58 0.22940638195393 X56 X58 0.22535870419675 A56 X57 B58 0.22535870419675 B56 X57 A58 -0.08884895228391 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43263283 2 singlet -761.39779858 0.03483426 0.94788816 1308.00473441 3 singlet -761.29126840 0.14136443 3.84672133 322.31141785 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8521 8.3008 -2.0492 24.3992 2 10.6148 2.7375 4.0730 11.6943 3 11.4783 2.9456 4.9879 12.8572 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4245 0.7021 -0.6753 1.7258 0.0692 1 -> 3 -0.7642 -0.3470 -0.0584 0.8414 0.0667 2 -> 3 1.5020 0.7014 0.0834 1.6598 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2082 0.2054 0.2055 C -0.3247 -0.3246 -0.3249 H 0.2464 0.2464 0.2464 H 0.1952 0.1949 0.1946 C 0.6912 0.6107 0.6124 N -0.8651 -0.8773 -0.8330 N -0.6884 -0.6949 -0.6978 C 0.8598 0.7130 0.6170 O -0.8877 -0.9393 -0.9247 C 0.1955 0.0930 0.3506 C 0.0042 -0.4151 -0.6238 H 0.2107 0.2188 0.2210 C -0.2839 0.1165 0.1060 C -0.2343 -0.2223 -0.2285 H 0.2345 0.2343 0.2343 C -0.1646 -0.1553 -0.1573 H 0.2192 0.2166 0.2145 C -0.3733 -0.2369 -0.2460 H 0.2312 0.2306 0.2302 C -0.3638 -0.2574 -0.2488 H 0.2177 0.2174 0.2169 C 0.5079 0.5811 0.5886 O -0.9284 -0.8430 -0.8390 H 0.2171 0.2171 0.2170 H 0.2235 0.2199 0.2190 H 0.2011 0.2008 0.2005 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0318 0.0283 0.0746 0.1065 1 -> 3 0.1210 0.0540 0.0192 0.1338 0.0845 2 -> 3 -0.1959 -0.0883 -0.0234 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0886 0.1957 -0.0125 0.2152 -0.3445 1 -> 3 0.0885 -0.1173 -0.0094 0.1472 0.0296 2 -> 3 -0.1125 0.2211 0.0067 0.2481 0.0220 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3026 1.1783 0.6790 -4.4936 -1.2799 0.5009 5.4067 1 -> 3 -0.9354 1.1567 0.7590 -2.0028 -0.4152 -0.5019 2.6879 2 -> 3 1.8817 -2.2634 -1.4512 4.0652 0.7816 1.1187 5.3998 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462219671 1.51 2 0.0214289798 1.44 3 0.0108665313 1.38 4 0.0028972277 1.32 5 0.0015065512 1.26 6 0.0004658211 1.22 7 0.0001952616 1.13 8 0.0000814421 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.60 sec ---------------------------- Energy calculation finished, energy: -7.613977986E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 54 Energy 9.5436E-06 Target: 1.0000E-06 converged? no Max step 6.7409E-03 Target: 1.8000E-03 converged? no RMS step 2.5967E-04 Target: 1.2000E-03 converged? yes Max grad 1.0484E-04 Target: 4.5000E-04 converged? yes RMS grad 4.9206E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.9927E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 54 is 1.020e-03 DFTD Energy: -0.2227886 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.94e-03 <<< >>> Purifying P... IDMP = 6.01e-06 <<< >>> Purifying P... IDMP = 7.00e-11 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3750423539 -757.1433933188 -757.1433933188 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433933188 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7978729132 DISPERSION CONTRIBUTION TO ENERGY: -0.2227885742 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020992, 0.486888} ANGS QM DIPOLE MOMENT: {26.688014, 10.874787, -2.772466} (|D| = 28.951643) DEBYE MM DIPOLE MOMENT: {9.487560, 28.960307, -21.649864} (|D| = 37.382212) DEBYE TOT DIPOLE MOMENT: {36.175575, 39.835094, -24.422329} (|D| = 59.092784) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738908285 -761.3738908285 0.0005094158 2.40 2 -761.3738917462 -0.0000009177 0.0001394250 1.69 3 -761.3738918518 -0.0000001056 0.0000486525 1.57 4 -761.3738918702 -0.0000000185 0.0000145132 1.52 5 -761.3738918713 -0.0000000011 0.0000071306 1.40 6 -761.3738918715 -0.0000000002 0.0000040243 1.33 7 -761.3738918715 0.0000000000 0.0000019729 1.27 8 -761.3738918714 0.0000000001 0.0000007640 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3738918716 Singlet state 1 energy: -761.43262404301981 Singlet state 1 weight: 0.33333333333333 0.97642683854903 X56 X57 -0.20046900548010 X57 X58 0.04979379583357 X56 A57 B58 0.04979379583357 X56 B57 A58 -0.02411047577825 X56 X58 Singlet state 2 energy: -761.39779636781816 Singlet state 2 weight: 0.33333333333333 -0.69438663137986 X56 A57 B58 -0.69438663137986 X56 B57 A58 0.13129378401071 X56 X58 -0.06034556893127 X57 X58 0.06012603708390 A56 X57 B58 0.06012603708390 B56 X57 A58 0.05877625272929 X56 X57 -0.04522078259303 A56 B57 X58 -0.04522078259303 B56 A57 X58 Singlet state 3 energy: -761.29125520396701 Singlet state 3 weight: 0.33333333333333 0.64729671134821 A56 B57 X58 0.64729671134821 B56 A57 X58 0.22934168155884 X56 X58 0.22522993419502 A56 X57 B58 0.22522993419502 B56 X57 A58 -0.08883087133881 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262404 2 singlet -761.39779637 0.03482768 0.94770910 1308.25186884 3 singlet -761.29125520 0.14136884 3.84684120 322.30137473 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8530 8.2995 -2.0505 24.3998 2 10.6152 2.7365 4.0736 11.6947 3 11.4773 2.9439 4.9880 12.8560 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4237 0.7018 -0.6751 1.7248 0.0691 1 -> 3 -0.7639 -0.3468 -0.0583 0.8410 0.0667 2 -> 3 1.5023 0.7013 0.0833 1.6600 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2082 0.2054 0.2054 C -0.3247 -0.3246 -0.3249 H 0.2464 0.2464 0.2464 H 0.1952 0.1950 0.1946 C 0.6912 0.6107 0.6124 N -0.8651 -0.8773 -0.8330 N -0.6884 -0.6949 -0.6978 C 0.8599 0.7130 0.6170 O -0.8877 -0.9393 -0.9247 C 0.1956 0.0931 0.3506 C 0.0041 -0.4152 -0.6238 H 0.2107 0.2188 0.2210 C -0.2840 0.1165 0.1059 C -0.2342 -0.2222 -0.2284 H 0.2345 0.2343 0.2343 C -0.1646 -0.1552 -0.1573 H 0.2192 0.2166 0.2144 C -0.3734 -0.2369 -0.2461 H 0.2312 0.2306 0.2302 C -0.3639 -0.2575 -0.2489 H 0.2178 0.2175 0.2170 C 0.5079 0.5811 0.5886 O -0.9283 -0.8430 -0.8389 H 0.2171 0.2171 0.2171 H 0.2235 0.2199 0.2190 H 0.2011 0.2008 0.2006 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0318 0.0283 0.0746 0.1064 1 -> 3 0.1209 0.0539 0.0192 0.1338 0.0844 2 -> 3 -0.1960 -0.0883 -0.0234 0.2162 0.2926 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0886 0.1956 -0.0124 0.2151 -0.3442 1 -> 3 0.0884 -0.1172 -0.0094 0.1471 0.0296 2 -> 3 -0.1125 0.2211 0.0068 0.2482 0.0222 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3013 1.1778 0.6785 -4.4911 -1.2792 0.5007 5.4037 1 -> 3 -0.9346 1.1562 0.7587 -2.0013 -0.4150 -0.5016 2.6860 2 -> 3 1.8813 -2.2639 -1.4516 4.0650 0.7816 1.1187 5.3998 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462156257 1.52 2 0.0214251885 1.43 3 0.0108626597 1.36 4 0.0028957049 1.31 5 0.0015057745 1.24 6 0.0004656181 1.20 7 0.0001951771 1.12 8 0.0000813850 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.41 sec ---------------------------- Energy calculation finished, energy: -7.613977964E+02 Converting Cartesians to HDLC Testing convergence in cycle 55 Energy 2.2111E-06 Target: 1.0000E-06 converged? no Max step 4.3818E-03 Target: 1.8000E-03 converged? no RMS step 1.4819E-04 Target: 1.2000E-03 converged? yes Max grad 1.6770E-04 Target: 4.5000E-04 converged? yes RMS grad 5.5220E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.7056E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 55 is 9.533e-04 DFTD Energy: -0.2227857 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.17e-03 <<< >>> Purifying P... IDMP = 7.28e-06 <<< >>> Purifying P... IDMP = 1.02e-10 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3751735042 -757.1433788168 -757.1433788168 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1433788168 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7978584112 DISPERSION CONTRIBUTION TO ENERGY: -0.2227857062 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020992, 0.486888} ANGS QM DIPOLE MOMENT: {26.689834, 10.871969, -2.773585} (|D| = 28.952370) DEBYE MM DIPOLE MOMENT: {9.491251, 28.960219, -21.651082} (|D| = 37.383786) DEBYE TOT DIPOLE MOMENT: {36.181084, 39.832188, -24.424667} (|D| = 59.095164) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738865413 -761.3738865413 0.0004107482 2.38 2 -761.3738871720 -0.0000006307 0.0001097058 1.62 3 -761.3738872439 -0.0000000719 0.0000418304 1.50 4 -761.3738872563 -0.0000000124 0.0000079599 1.46 5 -761.3738872567 -0.0000000004 0.0000046852 1.31 6 -761.3738872567 -0.0000000000 0.0000025614 1.26 7 -761.3738872567 0.0000000001 0.0000011976 1.20 8 -761.3738872566 0.0000000001 0.0000005052 1.10 Canonicalizing Orbitals... State Averaged Energy: -761.3738872568 Singlet state 1 energy: -761.43261569749075 Singlet state 1 weight: 0.33333333333333 0.97642601091095 X56 X57 -0.20048483121016 X57 X58 0.04977200586036 X56 A57 B58 0.04977200586036 X56 B57 A58 -0.02408341173229 X56 X58 Singlet state 2 energy: -761.39779526640791 Singlet state 2 weight: 0.33333333333333 -0.69440108847139 X56 A57 B58 -0.69440108847139 X56 B57 A58 0.13121360261858 X56 X58 -0.06031178549171 X57 X58 0.06010034746681 A56 X57 B58 0.06010034746681 B56 X57 A58 0.05874519022947 X56 X57 -0.04519200577425 A56 B57 X58 -0.04519200577425 B56 A57 X58 Singlet state 3 energy: -761.29125080662800 Singlet state 3 weight: 0.33333333333333 0.64737684395551 A56 B57 X58 0.64737684395551 B56 A57 X58 0.22920977990417 X56 X58 0.22507521370927 A56 X57 B58 0.22507521370927 B56 X57 A58 -0.08879102798785 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43261570 2 singlet -761.39779527 0.03482043 0.94751198 1308.52404043 3 singlet -761.29125081 0.14136489 3.84673376 322.31037630 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8553 8.2981 -2.0513 24.4015 2 10.6157 2.7345 4.0742 11.6948 3 11.4776 2.9419 4.9884 12.8559 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4228 0.7013 -0.6747 1.7238 0.0690 1 -> 3 -0.7635 -0.3464 -0.0582 0.8404 0.0666 2 -> 3 1.5027 0.7012 0.0833 1.6603 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2082 0.2054 0.2054 C -0.3247 -0.3246 -0.3249 H 0.2464 0.2464 0.2464 H 0.1952 0.1950 0.1947 C 0.6912 0.6107 0.6124 N -0.8651 -0.8773 -0.8330 N -0.6884 -0.6949 -0.6978 C 0.8599 0.7131 0.6170 O -0.8877 -0.9393 -0.9248 C 0.1956 0.0931 0.3506 C 0.0042 -0.4153 -0.6237 H 0.2107 0.2187 0.2209 C -0.2842 0.1164 0.1059 C -0.2341 -0.2221 -0.2283 H 0.2345 0.2343 0.2343 C -0.1645 -0.1552 -0.1572 H 0.2192 0.2166 0.2144 C -0.3734 -0.2370 -0.2461 H 0.2312 0.2306 0.2302 C -0.3639 -0.2575 -0.2489 H 0.2178 0.2175 0.2170 C 0.5079 0.5811 0.5886 O -0.9283 -0.8429 -0.8389 H 0.2171 0.2171 0.2171 H 0.2235 0.2199 0.2190 H 0.2011 0.2008 0.2006 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0317 0.0283 0.0745 0.1063 1 -> 3 0.1208 0.0539 0.0192 0.1337 0.0843 2 -> 3 -0.1960 -0.0883 -0.0234 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0886 0.1955 -0.0124 0.2150 -0.3440 1 -> 3 0.0884 -0.1171 -0.0095 0.1470 0.0296 2 -> 3 -0.1126 0.2211 0.0069 0.2482 0.0223 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2999 1.1774 0.6780 -4.4884 -1.2784 0.5003 5.4005 1 -> 3 -0.9338 1.1554 0.7582 -1.9998 -0.4147 -0.5013 2.6841 2 -> 3 1.8813 -2.2642 -1.4519 4.0653 0.7818 1.1189 5.4003 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462125125 1.49 2 0.0214218214 1.42 3 0.0108583600 1.37 4 0.0028948012 1.30 5 0.0015051755 1.24 6 0.0004654012 1.20 7 0.0001951057 1.11 8 0.0000813341 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.65 sec ---------------------------- Energy calculation finished, energy: -7.613977953E+02 Converting Cartesians to HDLC Testing convergence in cycle 56 Energy 1.1014E-06 Target: 1.0000E-06 converged? no Max step 4.4256E-03 Target: 1.8000E-03 converged? no RMS step 1.2684E-04 Target: 1.2000E-03 converged? yes Max grad 1.3423E-04 Target: 4.5000E-04 converged? yes RMS grad 4.6765E-06 Target: 3.0000E-04 converged? yes Predicted step length 7.1002E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 56 is 4.066e-03 DFTD Energy: -0.2227776 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.09e-03 <<< >>> Purifying P... IDMP = 1.37e-05 <<< >>> Purifying P... IDMP = 3.61e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3758581846 -757.1434115721 -757.1434115721 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1434115721 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7978911665 DISPERSION CONTRIBUTION TO ENERGY: -0.2227776376 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142323, -0.020990, 0.486888} ANGS QM DIPOLE MOMENT: {26.695304, 10.858289, -2.775990} (|D| = 28.952509) DEBYE MM DIPOLE MOMENT: {9.497633, 28.952460, -21.653587} (|D| = 37.380848) DEBYE TOT DIPOLE MOMENT: {36.192937, 39.810749, -24.429577} (|D| = 59.090005) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738597392 -761.3738597392 0.0016880284 2.42 2 -761.3738706030 -0.0000108638 0.0004514728 1.82 3 -761.3738718489 -0.0000012459 0.0001731234 1.70 4 -761.3738720618 -0.0000002129 0.0000714143 1.65 5 -761.3738720792 -0.0000000174 0.0000232657 1.55 6 -761.3738720813 -0.0000000021 0.0000123151 1.47 7 -761.3738720818 -0.0000000005 0.0000058992 1.41 8 -761.3738720820 -0.0000000001 0.0000025416 1.34 9 -761.3738720820 -0.0000000001 0.0000010954 1.26 10 -761.3738720820 -0.0000000000 0.0000005068 1.28 Canonicalizing Orbitals... State Averaged Energy: -761.3738720820 Singlet state 1 energy: -761.43259042148418 Singlet state 1 weight: 0.33333333333333 0.97642366741679 X56 X57 -0.20055125134915 X57 X58 0.04970564497370 X56 A57 B58 0.04970564497370 X56 B57 A58 -0.02397218512226 X56 X58 Singlet state 2 energy: -761.39780212947448 Singlet state 2 weight: 0.33333333333333 -0.69446445459469 X56 A57 B58 -0.69446445459469 X56 B57 A58 0.13089500220130 X56 X58 -0.06018021732869 X57 X58 0.05988065965211 A56 X57 B58 0.05988065965211 B56 X57 A58 0.05866664886622 X56 X57 -0.04511053069987 A56 B57 X58 -0.04511053069987 B56 A57 X58 Singlet state 3 energy: -761.29122369511765 Singlet state 3 weight: 0.33333333333333 0.64774806166995 A56 B57 X58 0.64774806166995 B56 A57 X58 0.22843420270502 X56 X58 0.22446631658356 A56 X57 B58 0.22446631658356 B56 X57 A58 -0.08847608073949 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43259042 2 singlet -761.39780213 0.03478829 0.94663743 1309.73291696 3 singlet -761.29122370 0.14136673 3.84678371 322.30619143 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8605 8.2896 -2.0520 24.4035 2 10.6124 2.7234 4.0799 11.6913 3 11.4773 2.9321 4.9934 12.8554 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4197 0.6996 -0.6735 1.7200 0.0686 1 -> 3 -0.7618 -0.3451 -0.0578 0.8383 0.0662 2 -> 3 1.5041 0.7007 0.0828 1.6614 0.1961 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2081 0.2054 0.2054 C -0.3247 -0.3246 -0.3248 H 0.2463 0.2463 0.2463 H 0.1952 0.1950 0.1947 C 0.6914 0.6109 0.6126 N -0.8650 -0.8772 -0.8329 N -0.6888 -0.6952 -0.6981 C 0.8600 0.7131 0.6171 O -0.8877 -0.9394 -0.9248 C 0.1958 0.0931 0.3507 C 0.0043 -0.4153 -0.6240 H 0.2106 0.2186 0.2208 C -0.2844 0.1164 0.1059 C -0.2340 -0.2219 -0.2281 H 0.2344 0.2343 0.2343 C -0.1646 -0.1552 -0.1573 H 0.2192 0.2166 0.2144 C -0.3733 -0.2370 -0.2460 H 0.2312 0.2306 0.2302 C -0.3641 -0.2575 -0.2489 H 0.2178 0.2175 0.2170 C 0.5077 0.5811 0.5885 O -0.9281 -0.8428 -0.8387 H 0.2171 0.2171 0.2170 H 0.2236 0.2200 0.2191 H 0.2011 0.2008 0.2006 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0610 -0.0316 0.0282 0.0743 0.1057 1 -> 3 0.1206 0.0537 0.0191 0.1334 0.0839 2 -> 3 -0.1962 -0.0883 -0.0234 0.2165 0.2931 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1953 -0.0123 0.2148 -0.3431 1 -> 3 0.0883 -0.1168 -0.0098 0.1467 0.0297 2 -> 3 -0.1128 0.2212 0.0074 0.2484 0.0228 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2947 1.1763 0.6763 -4.4807 -1.2751 0.4985 5.3905 1 -> 3 -0.9308 1.1525 0.7564 -1.9942 -0.4138 -0.5004 2.6768 2 -> 3 1.8808 -2.2652 -1.4530 4.0659 0.7823 1.1203 5.4017 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462151382 1.51 2 0.0214126342 1.43 3 0.0108431378 1.37 4 0.0028935351 1.32 5 0.0015041396 1.25 6 0.0004647165 1.21 7 0.0001948158 1.13 8 0.0000812089 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.55 sec ---------------------------- Energy calculation finished, energy: -7.613978021E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 57 Energy 6.8631E-06 Target: 1.0000E-06 converged? no Max step 1.9508E-02 Target: 1.8000E-03 converged? no RMS step 5.2801E-04 Target: 1.2000E-03 converged? yes Max grad 2.0336E-04 Target: 4.5000E-04 converged? yes RMS grad 8.6461E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.4155E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 57 is 1.970e-03 DFTD Energy: -0.2227771 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.56e-03 <<< >>> Purifying P... IDMP = 1.78e-05 <<< >>> Purifying P... IDMP = 6.12e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3759404747 -757.1431544098 -757.1431544098 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1431544098 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7976340042 DISPERSION CONTRIBUTION TO ENERGY: -0.2227770741 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020989, 0.486888} ANGS QM DIPOLE MOMENT: {26.700995, 10.853122, -2.778472} (|D| = 28.956058) DEBYE MM DIPOLE MOMENT: {9.495349, 28.947729, -21.653066} (|D| = 37.376302) DEBYE TOT DIPOLE MOMENT: {36.196345, 39.800852, -24.431538} (|D| = 59.086235) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738706172 -761.3738706172 0.0008123975 2.38 2 -761.3738733127 -0.0000026955 0.0002195751 1.72 3 -761.3738736134 -0.0000003007 0.0000822070 1.60 4 -761.3738736649 -0.0000000515 0.0000391473 1.54 5 -761.3738736695 -0.0000000046 0.0000114651 1.45 6 -761.3738736701 -0.0000000006 0.0000068163 1.37 7 -761.3738736703 -0.0000000002 0.0000030627 1.42 8 -761.3738736703 -0.0000000000 0.0000013596 1.27 9 -761.3738736703 0.0000000000 0.0000007010 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3738736708 Singlet state 1 energy: -761.43257879496366 Singlet state 1 weight: 0.33333333333333 0.97641773671250 X56 X57 -0.20059164216199 X57 X58 0.04967346952435 X56 A57 B58 0.04967346952435 X56 B57 A58 -0.02392700666603 X56 X58 Singlet state 2 energy: -761.39780397558320 Singlet state 2 weight: 0.33333333333333 -0.69448806761793 X56 A57 B58 -0.69448806761793 X56 B57 A58 0.13076261053509 X56 X58 -0.06013290518277 X57 X58 0.05986235646505 A56 X57 B58 0.05986235646505 B56 X57 A58 0.05861268843232 X56 X57 -0.04502982669622 A56 B57 X58 -0.04502982669622 B56 A57 X58 Singlet state 3 energy: -761.29123824177259 Singlet state 3 weight: 0.33333333333333 0.64789431368627 A56 B57 X58 0.64789431368627 B56 A57 X58 0.22817522438306 X56 X58 0.22418879273239 A56 X57 B58 0.22418879273239 B56 X57 A58 -0.08841427610660 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43257879 2 singlet -761.39780398 0.03477482 0.94627082 1310.24034004 3 singlet -761.29123824 0.14134055 3.84607150 322.36587548 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8680 8.2880 -2.0541 24.4101 2 10.6166 2.7209 4.0796 11.6944 3 11.4802 2.9290 4.9923 12.8568 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4182 0.6987 -0.6728 1.7182 0.0684 1 -> 3 -0.7612 -0.3446 -0.0575 0.8376 0.0661 2 -> 3 1.5050 0.7006 0.0824 1.6621 0.1963 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2081 0.2053 0.2053 C -0.3247 -0.3247 -0.3249 H 0.2463 0.2463 0.2463 H 0.1953 0.1951 0.1947 C 0.6914 0.6108 0.6125 N -0.8651 -0.8773 -0.8330 N -0.6886 -0.6950 -0.6979 C 0.8600 0.7131 0.6170 O -0.8877 -0.9394 -0.9248 C 0.1959 0.0931 0.3506 C 0.0043 -0.4155 -0.6239 H 0.2105 0.2186 0.2208 C -0.2846 0.1163 0.1059 C -0.2338 -0.2217 -0.2280 H 0.2344 0.2342 0.2342 C -0.1645 -0.1551 -0.1572 H 0.2192 0.2167 0.2145 C -0.3732 -0.2370 -0.2460 H 0.2312 0.2306 0.2302 C -0.3643 -0.2576 -0.2490 H 0.2177 0.2174 0.2169 C 0.5078 0.5811 0.5885 O -0.9281 -0.8427 -0.8387 H 0.2171 0.2171 0.2171 H 0.2237 0.2200 0.2191 H 0.2012 0.2009 0.2006 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0609 -0.0316 0.0282 0.0742 0.1055 1 -> 3 0.1205 0.0536 0.0190 0.1332 0.0837 2 -> 3 -0.1963 -0.0883 -0.0234 0.2165 0.2932 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0888 0.1951 -0.0122 0.2147 -0.3427 1 -> 3 0.0882 -0.1165 -0.0099 0.1464 0.0296 2 -> 3 -0.1127 0.2210 0.0076 0.2482 0.0230 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2918 1.1756 0.6755 -4.4760 -1.2733 0.4977 5.3846 1 -> 3 -0.9296 1.1513 0.7556 -1.9921 -0.4134 -0.5005 2.6740 2 -> 3 1.8813 -2.2661 -1.4537 4.0676 0.7829 1.1218 5.4041 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462038448 1.53 2 0.0214041865 1.45 3 0.0108347252 1.41 4 0.0028913605 1.34 5 0.0015026124 1.28 6 0.0004643189 1.23 7 0.0001947130 1.14 8 0.0000810910 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 66.04 sec ---------------------------- Energy calculation finished, energy: -7.613978040E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 58 Energy 1.8461E-06 Target: 1.0000E-06 converged? no Max step 9.5430E-03 Target: 1.8000E-03 converged? no RMS step 2.5400E-04 Target: 1.2000E-03 converged? yes Max grad 1.4889E-04 Target: 4.5000E-04 converged? yes RMS grad 5.5980E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.8831E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 58 is 2.144e-04 DFTD Energy: -0.2227788 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.49e-03 <<< >>> Purifying P... IDMP = 1.74e-05 <<< >>> Purifying P... IDMP = 5.85e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3759055165 -757.1431612186 -757.1431612186 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1431612186 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7976408130 DISPERSION CONTRIBUTION TO ENERGY: -0.2227787889 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020989, 0.486888} ANGS QM DIPOLE MOMENT: {26.700337, 10.853816, -2.778098} (|D| = 28.955675) DEBYE MM DIPOLE MOMENT: {9.492748, 28.946173, -21.652506} (|D| = 37.374111) DEBYE TOT DIPOLE MOMENT: {36.193085, 39.799989, -24.430603} (|D| = 59.083271) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738809164 -761.3738809164 0.0000866747 2.37 2 -761.3738809765 -0.0000000600 0.0000230546 1.58 3 -761.3738809826 -0.0000000062 0.0000101487 1.44 4 -761.3738809837 -0.0000000010 0.0000033719 1.41 5 -761.3738809838 -0.0000000001 0.0000016979 1.30 6 -761.3738809838 0.0000000000 0.0000014251 1.21 7 -761.3738809839 -0.0000000001 0.0000008289 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3738809839 Singlet state 1 energy: -761.43258957462297 Singlet state 1 weight: 0.33333333333333 0.97641819966897 X56 X57 -0.20059027770042 X57 X58 0.04967386241020 X56 A57 B58 0.04967386241020 X56 B57 A58 -0.02393531678837 X56 X58 Singlet state 2 energy: -761.39780898959737 Singlet state 2 weight: 0.33333333333333 -0.69448345048988 X56 A57 B58 -0.69448345048988 X56 B57 A58 0.13079302217911 X56 X58 -0.06014424154771 X57 X58 0.05986454557476 A56 X57 B58 0.05986454557476 B56 X57 A58 0.05861424241665 X56 X57 -0.04504537990425 A56 B57 X58 -0.04504537990425 B56 A57 X58 Singlet state 3 energy: -761.29124438743440 Singlet state 3 weight: 0.33333333333333 0.64786443278055 A56 B57 X58 0.64786443278055 B56 A57 X58 0.22820251084753 X56 X58 0.22426029035061 A56 X57 B58 0.22426029035061 B56 X57 A58 -0.08841834469617 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43258957 2 singlet -761.39780899 0.03478059 0.94642772 1310.02313896 3 singlet -761.29124439 0.14134519 3.84619760 322.35530672 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8672 8.2884 -2.0540 24.4096 2 10.6159 2.7215 4.0797 11.6939 3 11.4799 2.9297 4.9925 12.8568 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4185 0.6989 -0.6730 1.7186 0.0685 1 -> 3 -0.7614 -0.3447 -0.0575 0.8378 0.0661 2 -> 3 1.5049 0.7005 0.0824 1.6620 0.1962 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2081 0.2053 0.2053 C -0.3247 -0.3247 -0.3249 H 0.2463 0.2463 0.2463 H 0.1953 0.1951 0.1947 C 0.6914 0.6108 0.6124 N -0.8651 -0.8773 -0.8330 N -0.6885 -0.6950 -0.6979 C 0.8600 0.7131 0.6170 O -0.8877 -0.9394 -0.9248 C 0.1958 0.0931 0.3506 C 0.0043 -0.4154 -0.6239 H 0.2105 0.2186 0.2208 C -0.2845 0.1163 0.1059 C -0.2338 -0.2217 -0.2280 H 0.2344 0.2342 0.2342 C -0.1645 -0.1551 -0.1572 H 0.2192 0.2167 0.2145 C -0.3732 -0.2370 -0.2460 H 0.2312 0.2306 0.2302 C -0.3643 -0.2576 -0.2490 H 0.2177 0.2174 0.2169 C 0.5078 0.5811 0.5886 O -0.9281 -0.8427 -0.8387 H 0.2171 0.2171 0.2171 H 0.2236 0.2200 0.2191 H 0.2012 0.2009 0.2006 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0609 -0.0316 0.0282 0.0742 0.1055 1 -> 3 0.1205 0.0536 0.0191 0.1333 0.0837 2 -> 3 -0.1963 -0.0883 -0.0234 0.2165 0.2932 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0888 0.1951 -0.0123 0.2147 -0.3428 1 -> 3 0.0882 -0.1165 -0.0099 0.1465 0.0296 2 -> 3 -0.1127 0.2210 0.0076 0.2482 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2923 1.1760 0.6757 -4.4774 -1.2735 0.4978 5.3862 1 -> 3 -0.9299 1.1517 0.7557 -1.9926 -0.4135 -0.5007 2.6748 2 -> 3 1.8812 -2.2661 -1.4535 4.0675 0.7828 1.1218 5.4039 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462074844 1.50 2 0.0214068309 1.42 3 0.0108376823 1.36 4 0.0028920364 1.31 5 0.0015030872 1.24 6 0.0004645111 1.20 7 0.0001947918 1.11 8 0.0000811614 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 61.94 sec ---------------------------- Energy calculation finished, energy: -7.613978090E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 59 Energy 5.0140E-06 Target: 1.0000E-06 converged? no Max step 8.8789E-04 Target: 1.8000E-03 converged? yes RMS step 3.6314E-05 Target: 1.2000E-03 converged? yes Max grad 7.9076E-05 Target: 4.5000E-04 converged? yes RMS grad 3.5556E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.5890E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 59 is 7.867e-04 **** resetting density **** DFTD Energy: -0.2227825 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.45e-14 <<< 1 0.3758907026 -757.1427190504 -757.1427190504 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1427190504 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7971986448 DISPERSION CONTRIBUTION TO ENERGY: -0.2227824975 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020989, 0.486888} ANGS QM DIPOLE MOMENT: {26.696400, 10.844444, -2.783334} (|D| = 28.949036) DEBYE MM DIPOLE MOMENT: {9.488839, 28.941430, -21.654624} (|D| = 37.370673) DEBYE TOT DIPOLE MOMENT: {36.185239, 39.785874, -24.437958} (|D| = 59.071999) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738828068 -761.3738828068 0.0003288533 2.34 2 -761.3738832789 -0.0000004720 0.0000940943 1.63 3 -761.3738833327 -0.0000000539 0.0000313873 1.51 4 -761.3738833424 -0.0000000097 0.0000111033 1.44 5 -761.3738833433 -0.0000000009 0.0000046885 1.35 6 -761.3738833435 -0.0000000001 0.0000031589 1.28 7 -761.3738833435 -0.0000000000 0.0000014849 1.23 8 -761.3738833436 -0.0000000001 0.0000010343 1.20 9 -761.3738833436 -0.0000000001 0.0000004018 1.10 Canonicalizing Orbitals... State Averaged Energy: -761.3738833435 Singlet state 1 energy: -761.43259870692305 Singlet state 1 weight: 0.33333333333333 0.97641952505907 X56 X57 -0.20058909287984 X57 X58 0.04967190813315 X56 A57 B58 0.04967190813315 X56 B57 A58 -0.02394063416103 X56 X58 Singlet state 2 energy: -761.39780959712459 Singlet state 2 weight: 0.33333333333333 -0.69448090548141 X56 A57 B58 -0.69448090548141 X56 B57 A58 0.13082060166136 X56 X58 -0.06015349259153 X57 X58 0.05984400929703 A56 X57 B58 0.05984400929703 B56 X57 A58 0.05861519557963 X56 X57 -0.04506506020803 A56 B57 X58 -0.04506506020803 B56 A57 X58 Singlet state 3 energy: -761.29124172650017 Singlet state 3 weight: 0.33333333333333 0.64784509922022 A56 B57 X58 0.64784509922022 B56 A57 X58 0.22816835550548 X56 X58 0.22433945884137 A56 X57 B58 0.22433945884137 B56 X57 A58 -0.08838859045953 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43259871 2 singlet -761.39780960 0.03478911 0.94665969 1309.70212903 3 singlet -761.29124173 0.14135698 3.84651851 322.32841303 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8671 8.2875 -2.0546 24.4092 2 10.6148 2.7213 4.0804 11.6931 3 11.4800 2.9297 4.9933 12.8572 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4190 0.6989 -0.6733 1.7191 0.0685 1 -> 3 -0.7616 -0.3447 -0.0574 0.8380 0.0662 2 -> 3 1.5048 0.7003 0.0822 1.6618 0.1962 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2080 0.2053 0.2053 C -0.3247 -0.3247 -0.3249 H 0.2463 0.2463 0.2463 H 0.1953 0.1950 0.1947 C 0.6914 0.6108 0.6125 N -0.8651 -0.8772 -0.8330 N -0.6886 -0.6950 -0.6980 C 0.8600 0.7130 0.6170 O -0.8877 -0.9393 -0.9248 C 0.1958 0.0931 0.3507 C 0.0043 -0.4154 -0.6239 H 0.2105 0.2186 0.2208 C -0.2844 0.1164 0.1059 C -0.2338 -0.2217 -0.2280 H 0.2344 0.2342 0.2342 C -0.1646 -0.1552 -0.1573 H 0.2192 0.2167 0.2145 C -0.3732 -0.2369 -0.2460 H 0.2312 0.2306 0.2302 C -0.3642 -0.2575 -0.2490 H 0.2177 0.2174 0.2169 C 0.5078 0.5811 0.5885 O -0.9282 -0.8428 -0.8388 H 0.2171 0.2171 0.2171 H 0.2237 0.2201 0.2191 H 0.2012 0.2009 0.2006 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0610 -0.0316 0.0282 0.0742 0.1056 1 -> 3 0.1206 0.0536 0.0190 0.1333 0.0838 2 -> 3 -0.1963 -0.0882 -0.0233 0.2165 0.2932 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0888 0.1951 -0.0123 0.2147 -0.3429 1 -> 3 0.0882 -0.1166 -0.0100 0.1465 0.0297 2 -> 3 -0.1127 0.2210 0.0076 0.2482 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2926 1.1772 0.6760 -4.4802 -1.2732 0.4974 5.3888 1 -> 3 -0.9301 1.1521 0.7558 -1.9932 -0.4136 -0.5012 2.6756 2 -> 3 1.8809 -2.2664 -1.4532 4.0672 0.7827 1.1226 5.4038 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462144384 1.49 2 0.0214114825 1.41 3 0.0108418905 1.35 4 0.0028930339 1.30 5 0.0015038457 1.23 6 0.0004648033 1.19 7 0.0001949113 1.11 8 0.0000812695 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.46 sec ---------------------------- Energy calculation finished, energy: -7.613978096E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 60 Energy 6.0753E-07 Target: 1.0000E-06 converged? yes Max step 3.4663E-03 Target: 1.8000E-03 converged? no RMS step 1.1817E-04 Target: 1.2000E-03 converged? yes Max grad 6.3555E-05 Target: 4.5000E-04 converged? yes RMS grad 2.8936E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.0156E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 60 is 1.677e-03 DFTD Energy: -0.2227807 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.17e-04 <<< >>> Purifying P... IDMP = 2.31e-07 <<< >>> Purifying P... IDMP = 9.98e-14 <<< 1 0.3759525737 -757.1425695799 -757.1425695799 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1425695799 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7970491743 DISPERSION CONTRIBUTION TO ENERGY: -0.2227806609 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020988, 0.486888} ANGS QM DIPOLE MOMENT: {26.696845, 10.840196, -2.783095} (|D| = 28.947832) DEBYE MM DIPOLE MOMENT: {9.493087, 28.938607, -21.659168} (|D| = 37.372199) DEBYE TOT DIPOLE MOMENT: {36.189931, 39.778803, -24.442263} (|D| = 59.071893) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738792173 -761.3738792173 0.0007456624 2.38 2 -761.3738809919 -0.0000017745 0.0002059117 1.70 3 -761.3738811969 -0.0000002050 0.0000719715 1.57 4 -761.3738812331 -0.0000000362 0.0000192011 1.51 5 -761.3738812362 -0.0000000031 0.0000077436 1.43 6 -761.3738812365 -0.0000000003 0.0000041880 1.34 7 -761.3738812366 -0.0000000000 0.0000019107 1.30 8 -761.3738812366 0.0000000000 0.0000008167 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3738812369 Singlet state 1 energy: -761.43257791333008 Singlet state 1 weight: 0.33333333333333 0.97640582332660 X56 X57 -0.20059330563087 X57 X58 0.04978942024186 X56 A57 B58 0.04978942024186 X56 B57 A58 -0.02397686656454 X56 X58 Singlet state 2 energy: -761.39780860913322 Singlet state 2 weight: 0.33333333333333 -0.69446539655319 X56 A57 B58 -0.69446539655319 X56 B57 A58 0.13087064032925 X56 X58 -0.06021217677948 X57 X58 0.05985743322689 A56 X57 B58 0.05985743322689 B56 X57 A58 0.05877501757287 X56 X57 -0.04507032245288 A56 B57 X58 -0.04507032245288 B56 A57 X58 Singlet state 3 energy: -761.29125718808677 Singlet state 3 weight: 0.33333333333333 0.64783486697199 A56 B57 X58 0.64783486697199 B56 A57 X58 0.22822125513394 X56 X58 0.22433623053982 A56 X57 B58 0.22433623053982 B56 X57 A58 -0.08841708653326 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43257791 2 singlet -761.39780861 0.03476930 0.94612075 1310.44817325 3 singlet -761.29125719 0.14132073 3.84553196 322.41110489 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8629 8.2828 -2.0522 24.4034 2 10.6142 2.7196 4.0826 11.6929 3 11.4775 2.9268 4.9965 12.8555 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4202 0.6992 -0.6741 1.7205 0.0686 1 -> 3 -0.7620 -0.3446 -0.0572 0.8383 0.0662 2 -> 3 1.5050 0.6999 0.0817 1.6618 0.1962 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2079 0.2052 0.2052 C -0.3248 -0.3247 -0.3249 H 0.2463 0.2463 0.2463 H 0.1953 0.1951 0.1947 C 0.6912 0.6107 0.6124 N -0.8651 -0.8773 -0.8330 N -0.6884 -0.6949 -0.6978 C 0.8599 0.7130 0.6169 O -0.8878 -0.9394 -0.9249 C 0.1958 0.0932 0.3507 C 0.0043 -0.4153 -0.6239 H 0.2105 0.2186 0.2208 C -0.2844 0.1163 0.1059 C -0.2338 -0.2217 -0.2280 H 0.2344 0.2342 0.2342 C -0.1646 -0.1552 -0.1573 H 0.2193 0.2167 0.2145 C -0.3733 -0.2370 -0.2460 H 0.2312 0.2306 0.2302 C -0.3644 -0.2577 -0.2491 H 0.2177 0.2174 0.2169 C 0.5078 0.5811 0.5885 O -0.9279 -0.8425 -0.8384 H 0.2171 0.2171 0.2171 H 0.2237 0.2201 0.2192 H 0.2012 0.2009 0.2007 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0610 -0.0316 0.0282 0.0742 0.1057 1 -> 3 0.1206 0.0536 0.0190 0.1333 0.0838 2 -> 3 -0.1963 -0.0882 -0.0233 0.2164 0.2931 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0889 0.1951 -0.0123 0.2148 -0.3432 1 -> 3 0.0882 -0.1166 -0.0100 0.1465 0.0297 2 -> 3 -0.1126 0.2209 0.0078 0.2480 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2930 1.1789 0.6760 -4.4839 -1.2728 0.4976 5.3924 1 -> 3 -0.9304 1.1530 0.7561 -1.9940 -0.4138 -0.5020 2.6769 2 -> 3 1.8806 -2.2671 -1.4531 4.0670 0.7826 1.1238 5.4040 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462059061 1.49 2 0.0214016390 1.42 3 0.0108345322 1.36 4 0.0028918761 1.30 5 0.0015029561 1.24 6 0.0004643763 1.27 7 0.0001947007 1.13 8 0.0000811489 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.98 sec ---------------------------- Energy calculation finished, energy: -7.613978086E+02 Converting Cartesians to HDLC Testing convergence in cycle 61 Energy 9.8799E-07 Target: 1.0000E-06 converged? yes Max step 7.6810E-03 Target: 1.8000E-03 converged? no RMS step 2.2426E-04 Target: 1.2000E-03 converged? yes Max grad 2.0186E-04 Target: 4.5000E-04 converged? yes RMS grad 5.3415E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.5458E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 61 is 2.550e-03 DFTD Energy: -0.2227825 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.74e-04 <<< >>> Purifying P... IDMP = 1.21e-06 <<< >>> Purifying P... IDMP = 2.94e-12 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3761820728 -757.1426719762 -757.1426719762 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1426719762 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7971515706 DISPERSION CONTRIBUTION TO ENERGY: -0.2227824820 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142324, -0.020987, 0.486889} ANGS QM DIPOLE MOMENT: {26.702261, 10.836482, -2.788427} (|D| = 28.951950) DEBYE MM DIPOLE MOMENT: {9.502692, 28.936925, -21.667542} (|D| = 37.378191) DEBYE TOT DIPOLE MOMENT: {36.204953, 39.773407, -24.455970} (|D| = 59.083136) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738945363 -761.3738945363 0.0011276434 2.48 2 -761.3738985446 -0.0000040084 0.0003075375 1.77 3 -761.3738990056 -0.0000004610 0.0001060264 1.64 4 -761.3738990863 -0.0000000807 0.0000318020 1.57 5 -761.3738990930 -0.0000000067 0.0000108151 1.49 6 -761.3738990937 -0.0000000007 0.0000062899 1.39 7 -761.3738990939 -0.0000000002 0.0000030665 1.35 8 -761.3738990939 -0.0000000000 0.0000013100 1.29 9 -761.3738990939 -0.0000000000 0.0000005543 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3738990938 Singlet state 1 energy: -761.43262163683005 Singlet state 1 weight: 0.33333333333333 0.97641835181429 X56 X57 -0.20057738619626 X57 X58 0.04968434746330 X56 A57 B58 0.04968434746330 X56 B57 A58 -0.02397909196009 X56 X58 Singlet state 2 energy: -761.39781390316773 Singlet state 2 weight: 0.33333333333333 -0.69445793230020 X56 A57 B58 -0.69445793230020 X56 B57 A58 0.13093281378445 X56 X58 -0.06020132031792 X57 X58 0.05993855027583 A56 X57 B58 0.05993855027583 B56 X57 A58 0.05862291859651 X56 X57 -0.04509353409311 A56 B57 X58 -0.04509353409311 B56 A57 X58 Singlet state 3 energy: -761.29126174149098 Singlet state 3 weight: 0.33333333333333 0.64770768254712 A56 B57 X58 0.64770768254712 B56 A57 X58 0.22844280791303 X56 X58 0.22457037341834 A56 X57 B58 0.22457037341834 B56 X57 A58 -0.08851382231419 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43262164 2 singlet -761.39781390 0.03480773 0.94716647 1309.00137343 3 singlet -761.29126174 0.14135990 3.84659783 322.32176644 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8695 8.2819 -2.0584 24.4098 2 10.6193 2.7201 4.0797 11.6967 3 11.4833 2.9272 4.9926 12.8593 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4202 0.6989 -0.6744 1.7205 0.0687 1 -> 3 -0.7625 -0.3445 -0.0572 0.8387 0.0663 2 -> 3 1.5050 0.6992 0.0815 1.6615 0.1961 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5509 H 0.2079 0.2052 0.2052 C -0.3248 -0.3247 -0.3249 H 0.2463 0.2463 0.2463 H 0.1953 0.1951 0.1947 C 0.6913 0.6107 0.6124 N -0.8652 -0.8773 -0.8330 N -0.6885 -0.6949 -0.6979 C 0.8599 0.7129 0.6168 O -0.8876 -0.9392 -0.9247 C 0.1959 0.0932 0.3507 C 0.0043 -0.4153 -0.6238 H 0.2105 0.2186 0.2207 C -0.2844 0.1163 0.1058 C -0.2337 -0.2217 -0.2279 H 0.2344 0.2342 0.2342 C -0.1647 -0.1553 -0.1574 H 0.2193 0.2167 0.2145 C -0.3731 -0.2368 -0.2458 H 0.2312 0.2306 0.2302 C -0.3642 -0.2575 -0.2490 H 0.2178 0.2175 0.2170 C 0.5077 0.5811 0.5885 O -0.9284 -0.8430 -0.8389 H 0.2172 0.2171 0.2171 H 0.2238 0.2202 0.2192 H 0.2013 0.2009 0.2007 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0610 -0.0316 0.0282 0.0743 0.1058 1 -> 3 0.1207 0.0536 0.0190 0.1334 0.0839 2 -> 3 -0.1963 -0.0881 -0.0232 0.2164 0.2930 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0888 0.1952 -0.0122 0.2148 -0.3431 1 -> 3 0.0882 -0.1167 -0.0102 0.1466 0.0297 2 -> 3 -0.1125 0.2208 0.0080 0.2480 0.0230 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2923 1.1813 0.6763 -4.4864 -1.2714 0.4964 5.3943 1 -> 3 -0.9305 1.1539 0.7562 -1.9948 -0.4139 -0.5026 2.6781 2 -> 3 1.8796 -2.2673 -1.4524 4.0660 0.7823 1.1243 5.4029 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462144710 1.51 2 0.0214160724 1.43 3 0.0108480447 1.40 4 0.0028936910 1.33 5 0.0015044964 1.25 6 0.0004650928 1.22 7 0.0001950429 1.15 8 0.0000813431 1.10 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.96 sec ---------------------------- Energy calculation finished, energy: -7.613978139E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 62 Energy 5.2940E-06 Target: 1.0000E-06 converged? no Max step 1.1758E-02 Target: 1.8000E-03 converged? no RMS step 3.3806E-04 Target: 1.2000E-03 converged? yes Max grad 2.1155E-04 Target: 4.5000E-04 converged? yes RMS grad 5.2349E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.2775E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 62 is 1.871e-03 DFTD Energy: -0.2227818 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.39e-03 <<< >>> Purifying P... IDMP = 2.56e-06 <<< >>> Purifying P... IDMP = 1.27e-11 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3763154631 -757.1426023272 -757.1426023272 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1426023272 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7970819216 DISPERSION CONTRIBUTION TO ENERGY: -0.2227817857 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142323, -0.020987, 0.486889} ANGS QM DIPOLE MOMENT: {26.700597, 10.831206, -2.787053} (|D| = 28.948309) DEBYE MM DIPOLE MOMENT: {9.514849, 28.938957, -21.674602} (|D| = 37.386949) DEBYE TOT DIPOLE MOMENT: {36.215447, 39.770162, -24.461655} (|D| = 59.089736) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3738926367 -761.3738926367 0.0008116996 2.38 2 -761.3738947858 -0.0000021490 0.0002197498 1.71 3 -761.3738950256 -0.0000002398 0.0000778559 1.58 4 -761.3738950665 -0.0000000409 0.0000247527 1.52 5 -761.3738950699 -0.0000000034 0.0000081638 1.43 6 -761.3738950702 -0.0000000004 0.0000036781 1.33 7 -761.3738950702 0.0000000000 0.0000025288 1.28 8 -761.3738950701 0.0000000001 0.0000010393 1.21 9 -761.3738950700 0.0000000001 0.0000006489 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3738950702 Singlet state 1 energy: -761.43260351953393 Singlet state 1 weight: 0.33333333333333 0.97641128257559 X56 X57 -0.20052105752987 X57 X58 0.04985815984555 X56 A57 B58 0.04985815984555 X56 B57 A58 -0.02405549289813 X56 X58 Singlet state 2 energy: -761.39781486206778 Singlet state 2 weight: 0.33333333333333 -0.69442321739134 X56 A57 B58 -0.69442321739134 X56 B57 A58 0.13108488085058 X56 X58 -0.06029941701519 X57 X58 0.05997508931953 A56 X57 B58 0.05997508931953 B56 X57 A58 0.05886810029308 X56 X57 -0.04513340617461 A56 B57 X58 -0.04513340617461 B56 A57 X58 Singlet state 3 energy: -761.29126682891888 Singlet state 3 weight: 0.33333333333333 0.64759849734197 A56 B57 X58 0.64759849734197 B56 A57 X58 0.22870570498729 X56 X58 0.22473517334758 A56 X57 B58 0.22473517334758 B56 X57 A58 -0.08859043005218 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43260352 2 singlet -761.39781486 0.03478866 0.94664738 1309.71915816 3 singlet -761.29126683 0.14133669 3.84596640 322.37468538 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8596 8.2745 -2.0536 24.3976 2 10.6174 2.7178 4.0826 11.6955 3 11.4792 2.9235 4.9968 12.8564 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4226 0.6998 -0.6758 1.7234 0.0689 1 -> 3 -0.7634 -0.3446 -0.0571 0.8396 0.0664 2 -> 3 1.5046 0.6986 0.0811 1.6609 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2079 0.2051 0.2052 C -0.3248 -0.3247 -0.3249 H 0.2462 0.2462 0.2463 H 0.1953 0.1951 0.1948 C 0.6913 0.6107 0.6124 N -0.8652 -0.8774 -0.8331 N -0.6885 -0.6950 -0.6979 C 0.8598 0.7129 0.6168 O -0.8877 -0.9393 -0.9248 C 0.1960 0.0934 0.3510 C 0.0042 -0.4152 -0.6238 H 0.2105 0.2186 0.2208 C -0.2845 0.1162 0.1057 C -0.2336 -0.2216 -0.2279 H 0.2344 0.2342 0.2342 C -0.1647 -0.1554 -0.1574 H 0.2193 0.2167 0.2145 C -0.3733 -0.2369 -0.2459 H 0.2311 0.2306 0.2301 C -0.3642 -0.2576 -0.2491 H 0.2178 0.2174 0.2170 C 0.5078 0.5810 0.5884 O -0.9278 -0.8425 -0.8384 H 0.2172 0.2171 0.2171 H 0.2239 0.2202 0.2193 H 0.2013 0.2010 0.2007 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0611 -0.0317 0.0283 0.0744 0.1061 1 -> 3 0.1208 0.0536 0.0190 0.1335 0.0841 2 -> 3 -0.1963 -0.0880 -0.0232 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0888 0.1953 -0.0121 0.2149 -0.3436 1 -> 3 0.0882 -0.1168 -0.0103 0.1467 0.0298 2 -> 3 -0.1124 0.2208 0.0082 0.2479 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2942 1.1841 0.6766 -4.4936 -1.2717 0.4970 5.4018 1 -> 3 -0.9315 1.1557 0.7570 -1.9970 -0.4144 -0.5037 2.6814 2 -> 3 1.8787 -2.2673 -1.4518 4.0643 0.7819 1.1249 5.4012 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462074699 1.55 2 0.0214084069 1.45 3 0.0108431568 1.39 4 0.0028932709 1.33 5 0.0015040471 1.27 6 0.0004647124 1.23 7 0.0001948362 1.14 8 0.0000812022 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.37 sec ---------------------------- Energy calculation finished, energy: -7.613978149E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 63 Energy 9.5890E-07 Target: 1.0000E-06 converged? yes Max step 8.6806E-03 Target: 1.8000E-03 converged? no RMS step 2.4374E-04 Target: 1.2000E-03 converged? yes Max grad 1.6530E-04 Target: 4.5000E-04 converged? yes RMS grad 4.2652E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8959E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 63 is 1.145e-03 DFTD Energy: -0.2227789 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.67e-03 <<< >>> Purifying P... IDMP = 3.49e-06 <<< >>> Purifying P... IDMP = 2.36e-11 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3763990516 -757.1425527783 -757.1425527783 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1425527783 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7970323727 DISPERSION CONTRIBUTION TO ENERGY: -0.2227789304 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020987, 0.486889} ANGS QM DIPOLE MOMENT: {26.702745, 10.829134, -2.788164} (|D| = 28.949621) DEBYE MM DIPOLE MOMENT: {9.525887, 28.942710, -21.677438} (|D| = 37.394308) DEBYE TOT DIPOLE MOMENT: {36.228631, 39.771844, -24.465603} (|D| = 59.100583) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739058199 -761.3739058199 0.0004222860 2.41 2 -761.3739065454 -0.0000007255 0.0001123016 1.70 3 -761.3739066261 -0.0000000807 0.0000425256 1.57 4 -761.3739066395 -0.0000000134 0.0000106825 1.50 5 -761.3739066402 -0.0000000008 0.0000038690 1.41 6 -761.3739066404 -0.0000000002 0.0000019825 1.31 7 -761.3739066404 0.0000000001 0.0000010078 1.28 8 -761.3739066403 0.0000000001 0.0000005840 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3739066404 Singlet state 1 energy: -761.43261271587130 Singlet state 1 weight: 0.33333333333333 0.97640879877343 X56 X57 -0.20050230161448 X57 X58 0.04989995050832 X56 A57 B58 0.04989995050832 X56 B57 A58 -0.02409772506585 X56 X58 Singlet state 2 energy: -761.39782046838081 Singlet state 2 weight: 0.33333333333333 -0.69439964407432 X56 A57 B58 -0.69439964407432 X56 B57 A58 0.13118813001295 X56 X58 -0.06034925583462 X57 X58 0.06006405397965 A56 X57 B58 0.06006405397965 B56 X57 A58 0.05891950132543 X56 X57 -0.04516094377586 A56 B57 X58 -0.04516094377586 B56 A57 X58 Singlet state 3 energy: -761.29128673709783 Singlet state 3 weight: 0.33333333333333 0.64747670736425 A56 B57 X58 0.64747670736425 B56 A57 X58 0.22901330586684 X56 X58 0.22490166015037 A56 X57 B58 0.22490166015037 B56 X57 A58 -0.08872400427987 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43261272 2 singlet -761.39782047 0.03479225 0.94674507 1309.58401530 3 singlet -761.29128674 0.14132598 3.84567491 322.39911986 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8590 8.2726 -2.0534 24.3964 2 10.6212 2.7185 4.0815 11.6986 3 11.4814 2.9233 4.9960 12.8580 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4237 0.7002 -0.6764 1.7247 0.0690 1 -> 3 -0.7641 -0.3448 -0.0571 0.8402 0.0665 2 -> 3 1.5045 0.6982 0.0810 1.6605 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2078 0.2051 0.2051 C -0.3248 -0.3248 -0.3250 H 0.2462 0.2462 0.2463 H 0.1953 0.1951 0.1948 C 0.6912 0.6107 0.6124 N -0.8653 -0.8775 -0.8332 N -0.6885 -0.6949 -0.6979 C 0.8598 0.7129 0.6168 O -0.8878 -0.9394 -0.9248 C 0.1960 0.0936 0.3510 C 0.0042 -0.4152 -0.6237 H 0.2105 0.2186 0.2208 C -0.2846 0.1161 0.1056 C -0.2335 -0.2216 -0.2278 H 0.2344 0.2342 0.2342 C -0.1647 -0.1553 -0.1574 H 0.2193 0.2167 0.2145 C -0.3732 -0.2369 -0.2460 H 0.2311 0.2306 0.2302 C -0.3642 -0.2576 -0.2490 H 0.2178 0.2175 0.2170 C 0.5078 0.5809 0.5884 O -0.9279 -0.8426 -0.8385 H 0.2172 0.2171 0.2171 H 0.2239 0.2202 0.2193 H 0.2013 0.2010 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0317 0.0283 0.0745 0.1063 1 -> 3 0.1209 0.0536 0.0190 0.1336 0.0842 2 -> 3 -0.1962 -0.0879 -0.0232 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1954 -0.0121 0.2150 -0.3438 1 -> 3 0.0882 -0.1168 -0.0104 0.1468 0.0298 2 -> 3 -0.1123 0.2207 0.0083 0.2478 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2949 1.1856 0.6767 -4.4969 -1.2715 0.4971 5.4052 1 -> 3 -0.9322 1.1568 0.7575 -1.9986 -0.4147 -0.5042 2.6836 2 -> 3 1.8782 -2.2672 -1.4513 4.0637 0.7817 1.1249 5.4004 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462033511 1.53 2 0.0214081561 1.47 3 0.0108447400 1.36 4 0.0028936088 1.31 5 0.0015042096 1.25 6 0.0004646778 1.22 7 0.0001947929 1.14 8 0.0000811394 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.38 sec ---------------------------- Energy calculation finished, energy: -7.613978205E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 64 Energy 5.6063E-06 Target: 1.0000E-06 converged? no Max step 5.7160E-03 Target: 1.8000E-03 converged? no RMS step 1.4099E-04 Target: 1.2000E-03 converged? yes Max grad 5.2905E-05 Target: 4.5000E-04 converged? yes RMS grad 3.2958E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.0032E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 64 is 1.173e-03 DFTD Energy: -0.2227812 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.92e-03 <<< >>> Purifying P... IDMP = 4.68e-06 <<< >>> Purifying P... IDMP = 4.11e-11 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3765142213 -757.1426009025 -757.1426009025 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1426009025 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7970804969 DISPERSION CONTRIBUTION TO ENERGY: -0.2227811741 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020987, 0.486889} ANGS QM DIPOLE MOMENT: {26.704125, 10.828013, -2.790834} (|D| = 28.950732) DEBYE MM DIPOLE MOMENT: {9.534235, 28.946584, -21.676643} (|D| = 37.398974) DEBYE TOT DIPOLE MOMENT: {36.238360, 39.774597, -24.467477} (|D| = 59.109176) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739254233 -761.3739254233 0.0003795763 2.37 2 -761.3739261828 -0.0000007595 0.0001047788 1.67 3 -761.3739262660 -0.0000000832 0.0000397973 1.57 4 -761.3739262801 -0.0000000141 0.0000142006 1.51 5 -761.3739262814 -0.0000000013 0.0000036019 1.38 6 -761.3739262815 -0.0000000001 0.0000018437 1.29 7 -761.3739262816 -0.0000000001 0.0000011480 1.24 8 -761.3739262817 -0.0000000000 0.0000006718 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3739262811 Singlet state 1 energy: -761.43266353434103 Singlet state 1 weight: 0.33333333333333 0.97642666562207 X56 X57 -0.20043913281363 X57 X58 0.04981951785225 X56 A57 B58 0.04981951785225 X56 B57 A58 -0.02414386119951 X56 X58 Singlet state 2 energy: -761.39782309042039 Singlet state 2 weight: 0.33333333333333 -0.69436818602987 X56 A57 B58 -0.69436818602987 X56 B57 A58 0.13137267741288 X56 X58 -0.06038051836606 X57 X58 0.06023044795779 A56 X57 B58 0.06023044795779 B56 X57 A58 0.05879923706698 X56 X57 -0.04521223887597 A56 B57 X58 -0.04521223887597 B56 A57 X58 Singlet state 3 energy: -761.29129221866913 Singlet state 3 weight: 0.33333333333333 0.64720454520495 A56 B57 X58 0.64720454520495 B56 A57 X58 0.22958610933372 X56 X58 0.22534488244530 A56 X57 B58 0.22534488244530 B56 X57 A58 -0.08895102916558 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43266353 2 singlet -761.39782309 0.03484044 0.94805656 1307.77240594 3 singlet -761.29129222 0.14137132 3.84690859 322.29572848 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8594 8.2726 -2.0559 24.3970 2 10.6244 2.7205 4.0786 11.7010 3 11.4838 2.9244 4.9922 12.8590 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4247 0.7006 -0.6770 1.7259 0.0692 1 -> 3 -0.7651 -0.3450 -0.0572 0.8413 0.0667 2 -> 3 1.5039 0.6975 0.0810 1.6598 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5510 H 0.2078 0.2051 0.2051 C -0.3248 -0.3248 -0.3250 H 0.2462 0.2462 0.2462 H 0.1954 0.1951 0.1948 C 0.6913 0.6108 0.6124 N -0.8654 -0.8776 -0.8332 N -0.6886 -0.6950 -0.6979 C 0.8597 0.7130 0.6168 O -0.8875 -0.9391 -0.9246 C 0.1960 0.0935 0.3509 C 0.0041 -0.4153 -0.6235 H 0.2105 0.2186 0.2208 C -0.2846 0.1160 0.1055 C -0.2335 -0.2216 -0.2278 H 0.2344 0.2342 0.2342 C -0.1647 -0.1554 -0.1574 H 0.2193 0.2167 0.2145 C -0.3732 -0.2370 -0.2460 H 0.2312 0.2306 0.2302 C -0.3641 -0.2576 -0.2490 H 0.2177 0.2174 0.2169 C 0.5078 0.5809 0.5884 O -0.9279 -0.8426 -0.8385 H 0.2172 0.2171 0.2171 H 0.2239 0.2202 0.2193 H 0.2013 0.2010 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0317 0.0284 0.0746 0.1066 1 -> 3 0.1211 0.0537 0.0190 0.1339 0.0845 2 -> 3 -0.1962 -0.0879 -0.0231 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1957 -0.0120 0.2152 -0.3441 1 -> 3 0.0883 -0.1171 -0.0105 0.1470 0.0298 2 -> 3 -0.1122 0.2207 0.0084 0.2477 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2965 1.1876 0.6771 -4.5011 -1.2719 0.4969 5.4099 1 -> 3 -0.9333 1.1584 0.7582 -2.0010 -0.4152 -0.5048 2.6869 2 -> 3 1.8772 -2.2664 -1.4501 4.0620 0.7812 1.1242 5.3979 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462077561 1.50 2 0.0214212751 1.50 3 0.0108601214 1.35 4 0.0028947300 1.30 5 0.0015053352 1.24 6 0.0004653178 1.19 7 0.0001951232 1.11 8 0.0000813084 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.69 sec ---------------------------- Energy calculation finished, energy: -7.613978231E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 65 Energy 2.6220E-06 Target: 1.0000E-06 converged? no Max step 5.9773E-03 Target: 1.8000E-03 converged? no RMS step 1.4897E-04 Target: 1.2000E-03 converged? yes Max grad 1.1828E-04 Target: 4.5000E-04 converged? yes RMS grad 3.8618E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.0981E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 65 is 1.851e-03 DFTD Energy: -0.2227758 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.35e-03 <<< >>> Purifying P... IDMP = 6.69e-06 <<< >>> Purifying P... IDMP = 8.59e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3765722612 -757.1423747195 -757.1423747195 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1423747195 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7968543139 DISPERSION CONTRIBUTION TO ENERGY: -0.2227757568 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020987, 0.486889} ANGS QM DIPOLE MOMENT: {26.707379, 10.823093, -2.785681} (|D| = 28.951399) DEBYE MM DIPOLE MOMENT: {9.541501, 28.949067, -21.675120} (|D| = 37.401866) DEBYE TOT DIPOLE MOMENT: {36.248880, 39.772160, -24.460801} (|D| = 59.111224) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739268892 -761.3739268892 0.0005026378 2.38 2 -761.3739289071 -0.0000020178 0.0001437959 1.72 3 -761.3739291308 -0.0000002237 0.0000707160 1.60 4 -761.3739291743 -0.0000000435 0.0000227364 1.53 5 -761.3739291784 -0.0000000041 0.0000100424 1.44 6 -761.3739291790 -0.0000000006 0.0000057616 1.35 7 -761.3739291791 -0.0000000001 0.0000029974 1.29 8 -761.3739291791 0.0000000000 0.0000014136 1.23 9 -761.3739291790 0.0000000000 0.0000006890 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3739291792 Singlet state 1 energy: -761.43263776198967 Singlet state 1 weight: 0.33333333333333 0.97640599619956 X56 X57 -0.20040546777519 X57 X58 0.05007538328774 X56 A57 B58 0.05007538328774 X56 B57 A58 -0.02428094421477 X56 X58 Singlet state 2 energy: -761.39782178622193 Singlet state 2 weight: 0.33333333333333 -0.69430083462020 X56 A57 B58 -0.69430083462020 X56 B57 A58 0.13166676866295 X56 X58 -0.06056595312643 X57 X58 0.06033414822569 A56 X57 B58 0.06033414822569 B56 X57 A58 0.05915581787084 X56 X57 -0.04532383352561 A56 B57 X58 -0.04532383352561 B56 A57 X58 Singlet state 3 energy: -761.29132798930527 Singlet state 3 weight: 0.33333333333333 0.64695313731356 A56 B57 X58 0.64695313731356 B56 A57 X58 0.23015782277363 X56 X58 0.22573234204422 A56 X57 B58 0.22573234204422 B56 X57 A58 -0.08915325286186 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43263776 2 singlet -761.39782179 0.03481598 0.94739075 1308.69148904 3 singlet -761.29132799 0.14130977 3.84523392 322.43609415 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8529 8.2658 -2.0470 24.3879 2 10.6302 2.7210 4.0824 11.7077 3 11.4886 2.9238 4.9982 12.8654 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4291 0.7024 -0.6793 1.7312 0.0696 1 -> 3 -0.7669 -0.3455 -0.0570 0.8431 0.0670 2 -> 3 1.5032 0.6966 0.0803 1.6587 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5495 -0.5508 -0.5510 H 0.2078 0.2051 0.2051 C -0.3249 -0.3248 -0.3250 H 0.2463 0.2463 0.2463 H 0.1954 0.1952 0.1948 C 0.6912 0.6108 0.6124 N -0.8654 -0.8776 -0.8332 N -0.6883 -0.6948 -0.6977 C 0.8597 0.7129 0.6167 O -0.8882 -0.9397 -0.9252 C 0.1961 0.0938 0.3514 C 0.0040 -0.4149 -0.6237 H 0.2106 0.2187 0.2209 C -0.2847 0.1158 0.1053 C -0.2333 -0.2214 -0.2276 H 0.2344 0.2342 0.2342 C -0.1646 -0.1554 -0.1574 H 0.2193 0.2167 0.2145 C -0.3731 -0.2369 -0.2460 H 0.2312 0.2307 0.2303 C -0.3639 -0.2575 -0.2489 H 0.2177 0.2174 0.2169 C 0.5078 0.5808 0.5884 O -0.9281 -0.8429 -0.8388 H 0.2172 0.2172 0.2171 H 0.2239 0.2203 0.2193 H 0.2014 0.2010 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0318 0.0285 0.0748 0.1072 1 -> 3 0.1214 0.0537 0.0190 0.1341 0.0848 2 -> 3 -0.1961 -0.0877 -0.0230 0.2160 0.2921 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1959 -0.0119 0.2153 -0.3451 1 -> 3 0.0883 -0.1172 -0.0106 0.1471 0.0299 2 -> 3 -0.1119 0.2204 0.0086 0.2473 0.0227 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3008 1.1919 0.6776 -4.5149 -1.2727 0.4982 5.4245 1 -> 3 -0.9357 1.1619 0.7599 -2.0063 -0.4161 -0.5073 2.6942 2 -> 3 1.8763 -2.2665 -1.4492 4.0609 0.7806 1.1262 5.3969 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462087858 1.50 2 0.0214184350 1.43 3 0.0108616968 1.37 4 0.0028976861 1.32 5 0.0015069819 1.25 6 0.0004652986 1.20 7 0.0001948017 1.12 8 0.0000811580 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.59 sec ---------------------------- Energy calculation finished, energy: -7.613978218E+02 Converting Cartesians to HDLC Testing convergence in cycle 66 Energy 1.3042E-06 Target: 1.0000E-06 converged? no Max step 1.0292E-02 Target: 1.8000E-03 converged? no RMS step 2.3039E-04 Target: 1.2000E-03 converged? yes Max grad 3.5079E-04 Target: 4.5000E-04 converged? yes RMS grad 6.5133E-06 Target: 3.0000E-04 converged? yes Predicted step length 8.5735E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 66 is 4.321e-04 DFTD Energy: -0.2227843 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.40e-03 <<< >>> Purifying P... IDMP = 7.24e-06 <<< >>> Purifying P... IDMP = 9.97e-11 <<< >>> Purifying P... IDMP = 6.66e-16 <<< 1 0.3766265148 -757.1424272427 -757.1424272427 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1424272427 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7969068372 DISPERSION CONTRIBUTION TO ENERGY: -0.2227842664 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020987, 0.486889} ANGS QM DIPOLE MOMENT: {26.707542, 10.823487, -2.789145} (|D| = 28.952029) DEBYE MM DIPOLE MOMENT: {9.538249, 28.947743, -21.673304} (|D| = 37.398959) DEBYE TOT DIPOLE MOMENT: {36.245791, 39.771230, -24.462449} (|D| = 59.109386) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739432877 -761.3739432877 0.0002247748 2.37 2 -761.3739436363 -0.0000003486 0.0001017274 1.64 3 -761.3739436723 -0.0000000360 0.0000575343 1.53 4 -761.3739436819 -0.0000000096 0.0000137402 1.45 5 -761.3739436828 -0.0000000009 0.0000044237 1.37 6 -761.3739436828 -0.0000000001 0.0000017523 1.29 7 -761.3739436828 -0.0000000000 0.0000009869 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3739436829 Singlet state 1 energy: -761.43268595323264 Singlet state 1 weight: 0.33333333333333 0.97642674916205 X56 X57 -0.20036648352742 X57 X58 0.04992684255305 X56 A57 B58 0.04992684255305 X56 B57 A58 -0.02426021466238 X56 X58 Singlet state 2 energy: -761.39782560025117 Singlet state 2 weight: 0.33333333333333 -0.69430443915472 X56 A57 B58 -0.69430443915472 X56 B57 A58 0.13167868977580 X56 X58 -0.06051529325990 X57 X58 0.06042496621711 A56 X57 B58 0.06042496621711 B56 X57 A58 0.05894024793077 X56 X57 -0.04530456693246 A56 B57 X58 -0.04530456693246 B56 A57 X58 Singlet state 3 energy: -761.29131949507234 Singlet state 3 weight: 0.33333333333333 0.64685911201252 A56 B57 X58 0.64685911201252 B56 A57 X58 0.23034529756430 X56 X58 0.22588682832848 A56 X57 B58 0.22588682832848 B56 X57 A58 -0.08924500294906 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43268595 2 singlet -761.39782560 0.03486035 0.94859831 1307.02552536 3 singlet -761.29131950 0.14136646 3.84677641 322.30680292 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8556 8.2680 -2.0514 24.3915 2 10.6298 2.7221 4.0794 11.7066 3 11.4874 2.9242 4.9940 12.8628 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4281 0.7020 -0.6787 1.7300 0.0696 1 -> 3 -0.7670 -0.3455 -0.0571 0.8432 0.0670 2 -> 3 1.5033 0.6964 0.0805 1.6587 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2078 0.2051 0.2051 C -0.3249 -0.3248 -0.3250 H 0.2462 0.2462 0.2462 H 0.1954 0.1952 0.1948 C 0.6912 0.6108 0.6124 N -0.8655 -0.8776 -0.8333 N -0.6885 -0.6949 -0.6978 C 0.8597 0.7129 0.6167 O -0.8877 -0.9392 -0.9247 C 0.1960 0.0938 0.3511 C 0.0039 -0.4152 -0.6235 H 0.2106 0.2186 0.2208 C -0.2846 0.1158 0.1053 C -0.2333 -0.2214 -0.2276 H 0.2344 0.2342 0.2342 C -0.1646 -0.1554 -0.1574 H 0.2193 0.2167 0.2145 C -0.3731 -0.2370 -0.2460 H 0.2312 0.2306 0.2302 C -0.3640 -0.2575 -0.2489 H 0.2177 0.2174 0.2169 C 0.5078 0.5809 0.5884 O -0.9280 -0.8427 -0.8387 H 0.2172 0.2172 0.2171 H 0.2239 0.2203 0.2193 H 0.2014 0.2010 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0318 0.0285 0.0749 0.1072 1 -> 3 0.1214 0.0537 0.0191 0.1342 0.0849 2 -> 3 -0.1961 -0.0877 -0.0230 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0886 0.1959 -0.0119 0.2154 -0.3449 1 -> 3 0.0884 -0.1173 -0.0106 0.1472 0.0299 2 -> 3 -0.1119 0.2204 0.0086 0.2474 0.0227 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3000 1.1917 0.6775 -4.5126 -1.2725 0.4975 5.4221 1 -> 3 -0.9356 1.1615 0.7596 -2.0063 -0.4160 -0.5070 2.6938 2 -> 3 1.8759 -2.2658 -1.4485 4.0609 0.7804 1.1256 5.3961 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462093683 1.52 2 0.0214272501 1.44 3 0.0108703359 1.38 4 0.0028968121 1.33 5 0.0015066349 1.26 6 0.0004656554 1.22 7 0.0001951725 1.14 8 0.0000813098 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.59 sec ---------------------------- Energy calculation finished, energy: -7.613978256E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 67 Energy 3.8140E-06 Target: 1.0000E-06 converged? no Max step 1.8898E-03 Target: 1.8000E-03 converged? no RMS step 6.3758E-05 Target: 1.2000E-03 converged? yes Max grad 6.4163E-05 Target: 4.5000E-04 converged? yes RMS grad 3.2207E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.4629E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 67 is 7.848e-04 DFTD Energy: -0.2227874 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.55e-03 <<< >>> Purifying P... IDMP = 8.38e-06 <<< >>> Purifying P... IDMP = 1.32e-10 <<< >>> Purifying P... IDMP = 6.66e-16 <<< 1 0.3766969437 -757.1424287755 -757.1424287755 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1424287755 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7969083699 DISPERSION CONTRIBUTION TO ENERGY: -0.2227874441 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020986, 0.486888} ANGS QM DIPOLE MOMENT: {26.708075, 10.822033, -2.790387} (|D| = 28.952097) DEBYE MM DIPOLE MOMENT: {9.532177, 28.944586, -21.671017} (|D| = 37.393642) DEBYE TOT DIPOLE MOMENT: {36.240252, 39.766619, -24.461404} (|D| = 59.102454) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739469696 -761.3739469696 0.0002852031 2.36 2 -761.3739473741 -0.0000004045 0.0000796035 1.63 3 -761.3739474189 -0.0000000449 0.0000306765 1.50 4 -761.3739474267 -0.0000000078 0.0000093690 1.42 5 -761.3739474275 -0.0000000008 0.0000041802 1.33 6 -761.3739474275 0.0000000000 0.0000026216 1.24 7 -761.3739474276 -0.0000000001 0.0000012361 1.21 8 -761.3739474276 -0.0000000001 0.0000006490 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3739474277 Singlet state 1 energy: -761.43271012862931 Singlet state 1 weight: 0.33333333333333 0.97643938461943 X56 X57 -0.20033987463017 X57 X58 0.04984452923092 X56 A57 B58 0.04984452923092 X56 B57 A58 -0.02425696264395 X56 X58 Singlet state 2 energy: -761.39782216826575 Singlet state 2 weight: 0.33333333333333 -0.69430214673965 X56 A57 B58 -0.69430214673965 X56 B57 A58 0.13171349293923 X56 X58 -0.06049654929554 X57 X58 0.06048085401473 A56 X57 B58 0.06048085401473 B56 X57 A58 0.05882232980627 X56 X57 -0.04530368350354 A56 B57 X58 -0.04530368350354 B56 A57 X58 Singlet state 3 energy: -761.29130998621383 Singlet state 3 weight: 0.33333333333333 0.64677727089482 A56 B57 X58 0.64677727089482 B56 A57 X58 0.23049799356054 X56 X58 0.22603026109138 A56 X57 B58 0.22603026109138 B56 X57 A58 -0.08930578589335 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43271013 2 singlet -761.39782217 0.03488796 0.94934955 1305.99125587 3 singlet -761.29130999 0.14140014 3.84769301 322.23002319 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8570 8.2678 -2.0530 24.3929 2 10.6297 2.7219 4.0790 11.7063 3 11.4873 2.9238 4.9929 12.8622 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4279 0.7018 -0.6787 1.7298 0.0696 1 -> 3 -0.7673 -0.3454 -0.0570 0.8434 0.0671 2 -> 3 1.5032 0.6960 0.0803 1.6585 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2077 0.2050 0.2051 C -0.3249 -0.3248 -0.3250 H 0.2462 0.2462 0.2462 H 0.1954 0.1952 0.1948 C 0.6912 0.6108 0.6124 N -0.8655 -0.8776 -0.8332 N -0.6885 -0.6949 -0.6979 C 0.8597 0.7129 0.6167 O -0.8875 -0.9391 -0.9246 C 0.1960 0.0937 0.3510 C 0.0038 -0.4153 -0.6235 H 0.2106 0.2186 0.2208 C -0.2845 0.1159 0.1053 C -0.2333 -0.2214 -0.2276 H 0.2343 0.2342 0.2342 C -0.1647 -0.1554 -0.1574 H 0.2193 0.2167 0.2145 C -0.3732 -0.2369 -0.2460 H 0.2312 0.2307 0.2302 C -0.3640 -0.2575 -0.2489 H 0.2177 0.2174 0.2169 C 0.5078 0.5809 0.5884 O -0.9279 -0.8427 -0.8386 H 0.2172 0.2172 0.2171 H 0.2239 0.2203 0.2193 H 0.2014 0.2010 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0318 0.0285 0.0749 0.1072 1 -> 3 0.1215 0.0537 0.0190 0.1342 0.0849 2 -> 3 -0.1961 -0.0877 -0.0230 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0886 0.1960 -0.0119 0.2154 -0.3448 1 -> 3 0.0884 -0.1173 -0.0106 0.1472 0.0299 2 -> 3 -0.1119 0.2204 0.0087 0.2473 0.0227 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3000 1.1922 0.6775 -4.5130 -1.2724 0.4969 5.4225 1 -> 3 -0.9356 1.1618 0.7596 -2.0066 -0.4161 -0.5074 2.6943 2 -> 3 1.8755 -2.2656 -1.4480 4.0604 0.7801 1.1261 5.3955 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462135518 1.50 2 0.0214347554 1.43 3 0.0108780445 1.36 4 0.0028968124 1.31 5 0.0015069058 1.25 6 0.0004660117 1.20 7 0.0001953690 1.12 8 0.0000814366 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.43 sec ---------------------------- Energy calculation finished, energy: -7.613978222E+02 Converting Cartesians to HDLC Testing convergence in cycle 68 Energy 3.4320E-06 Target: 1.0000E-06 converged? no Max step 3.7776E-03 Target: 1.8000E-03 converged? no RMS step 1.0879E-04 Target: 1.2000E-03 converged? yes Max grad 1.3840E-04 Target: 4.5000E-04 converged? yes RMS grad 3.2283E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.0950E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 68 is 1.200e-03 DFTD Energy: -0.2227903 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.80e-03 <<< >>> Purifying P... IDMP = 1.01e-05 <<< >>> Purifying P... IDMP = 1.90e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3767786838 -757.1424045991 -757.1424045991 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1424045991 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7968841936 DISPERSION CONTRIBUTION TO ENERGY: -0.2227903199 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020986, 0.486888} ANGS QM DIPOLE MOMENT: {26.709273, 10.818964, -2.790870} (|D| = 28.952101) DEBYE MM DIPOLE MOMENT: {9.529233, 28.941253, -21.670743} (|D| = 37.390153) DEBYE TOT DIPOLE MOMENT: {36.238505, 39.760217, -24.461613} (|D| = 59.097163) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739618895 -761.3739618895 0.0004091300 2.35 2 -761.3739626297 -0.0000007403 0.0001129350 1.63 3 -761.3739627127 -0.0000000830 0.0000488694 1.50 4 -761.3739627263 -0.0000000136 0.0000108322 1.44 5 -761.3739627271 -0.0000000008 0.0000048476 1.31 6 -761.3739627271 0.0000000000 0.0000027770 1.23 7 -761.3739627271 -0.0000000001 0.0000013896 1.19 8 -761.3739627271 0.0000000000 0.0000006214 1.10 Canonicalizing Orbitals... State Averaged Energy: -761.3739627273 Singlet state 1 energy: -761.43273564390245 Singlet state 1 weight: 0.33333333333333 0.97644724201664 X56 X57 -0.20030838393290 X57 X58 0.04981778446722 X56 A57 B58 0.04981778446722 X56 B57 A58 -0.02427024370250 X56 X58 Singlet state 2 energy: -761.39783290572495 Singlet state 2 weight: 0.33333333333333 -0.69429279084725 X56 A57 B58 -0.69429279084725 X56 B57 A58 0.13176769778784 X56 X58 0.06054156487523 A56 X57 B58 0.06054156487523 B56 X57 A58 -0.06050117688914 X57 X58 0.05878249784160 X56 X57 -0.04530992364929 A56 B57 X58 -0.04530992364929 B56 A57 X58 Singlet state 3 energy: -761.29131963219993 Singlet state 3 weight: 0.33333333333333 0.64668919504128 A56 B57 X58 0.64668919504128 B56 A57 X58 0.23069794188689 X56 X58 0.22616352371035 A56 X57 B58 0.22616352371035 B56 X57 A58 -0.08938464870595 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43273564 2 singlet -761.39783291 0.03490274 0.94975167 1305.43829938 3 singlet -761.29131963 0.14141601 3.84812483 322.19386349 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8575 8.2656 -2.0531 24.3926 2 10.6306 2.7209 4.0793 11.7070 3 11.4879 2.9222 4.9929 12.8624 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4282 0.7019 -0.6789 1.7301 0.0696 1 -> 3 -0.7677 -0.3454 -0.0569 0.8437 0.0671 2 -> 3 1.5032 0.6955 0.0800 1.6582 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2077 0.2050 0.2051 C -0.3249 -0.3248 -0.3250 H 0.2462 0.2462 0.2462 H 0.1954 0.1952 0.1949 C 0.6913 0.6108 0.6124 N -0.8655 -0.8777 -0.8332 N -0.6885 -0.6950 -0.6979 C 0.8597 0.7129 0.6167 O -0.8875 -0.9390 -0.9246 C 0.1960 0.0938 0.3510 C 0.0038 -0.4154 -0.6234 H 0.2106 0.2186 0.2208 C -0.2845 0.1158 0.1052 C -0.2333 -0.2214 -0.2275 H 0.2343 0.2341 0.2342 C -0.1646 -0.1554 -0.1574 H 0.2193 0.2167 0.2145 C -0.3732 -0.2370 -0.2460 H 0.2312 0.2307 0.2302 C -0.3640 -0.2576 -0.2490 H 0.2177 0.2174 0.2169 C 0.5078 0.5808 0.5884 O -0.9279 -0.8427 -0.8386 H 0.2172 0.2172 0.2171 H 0.2239 0.2203 0.2193 H 0.2014 0.2011 0.2008 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0319 0.0285 0.0750 0.1073 1 -> 3 0.1216 0.0537 0.0190 0.1343 0.0850 2 -> 3 -0.1961 -0.0876 -0.0230 0.2160 0.2921 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1960 -0.0118 0.2155 -0.3449 1 -> 3 0.0883 -0.1173 -0.0107 0.1473 0.0299 2 -> 3 -0.1118 0.2203 0.0089 0.2472 0.0228 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3001 1.1932 0.6773 -4.5148 -1.2721 0.4966 5.4241 1 -> 3 -0.9358 1.1623 0.7596 -2.0073 -0.4162 -0.5081 2.6953 2 -> 3 1.8750 -2.2656 -1.4474 4.0601 0.7799 1.1269 5.3949 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462151118 1.49 2 0.0214391409 1.42 3 0.0108827777 1.35 4 0.0028968191 1.30 5 0.0015070389 1.24 6 0.0004661778 1.20 7 0.0001954360 1.11 8 0.0000814706 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.24 sec ---------------------------- Energy calculation finished, energy: -7.613978329E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 69 Energy 1.0737E-05 Target: 1.0000E-06 converged? no Max step 6.0389E-03 Target: 1.8000E-03 converged? no RMS step 1.5580E-04 Target: 1.2000E-03 converged? yes Max grad 1.8725E-04 Target: 4.5000E-04 converged? yes RMS grad 3.6949E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.0008E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 69 is 3.013e-03 **** resetting density **** DFTD Energy: -0.2227682 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.07e-14 <<< 1 0.3771411162 -757.1423556468 -757.1423556468 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1423556468 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7968352412 DISPERSION CONTRIBUTION TO ENERGY: -0.2227681905 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020985, 0.486888} ANGS QM DIPOLE MOMENT: {26.718002, 10.803726, -2.797130} (|D| = 28.955070) DEBYE MM DIPOLE MOMENT: {9.528478, 28.933966, -21.669956} (|D| = 37.383864) DEBYE TOT DIPOLE MOMENT: {36.246481, 39.737692, -24.467086} (|D| = 59.089168) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739625262 -761.3739625262 0.0008814318 2.38 2 -761.3739671486 -0.0000046223 0.0002867989 1.76 3 -761.3739676540 -0.0000005054 0.0001242485 1.63 4 -761.3739677379 -0.0000000839 0.0000388982 1.55 5 -761.3739677444 -0.0000000066 0.0000102068 1.46 6 -761.3739677451 -0.0000000007 0.0000063466 1.35 7 -761.3739677453 -0.0000000002 0.0000029764 1.32 8 -761.3739677454 -0.0000000000 0.0000014093 1.27 9 -761.3739677453 0.0000000001 0.0000006413 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3739677457 Singlet state 1 energy: -761.43274352229105 Singlet state 1 weight: 0.33333333333333 0.97644995615744 X56 X57 -0.20030122096313 X57 X58 0.04979726877986 X56 A57 B58 0.04979726877986 X56 B57 A58 -0.02429941483116 X56 X58 Singlet state 2 energy: -761.39783091857726 Singlet state 2 weight: 0.33333333333333 -0.69427545049022 X56 A57 B58 -0.69427545049022 X56 B57 A58 0.13186438837972 X56 X58 0.06061443530679 A56 X57 B58 0.06061443530679 B56 X57 A58 -0.06053067148995 X57 X58 0.05875326974494 X56 X57 -0.04533680810661 A56 B57 X58 -0.04533680810661 B56 A57 X58 Singlet state 3 energy: -761.29132879624342 Singlet state 3 weight: 0.33333333333333 0.64655950290604 A56 B57 X58 0.64655950290604 B56 A57 X58 0.23101113174577 X56 X58 0.22634987177085 A56 X57 B58 0.22634987177085 B56 X57 A58 -0.08949925562491 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43274352 2 singlet -761.39783092 0.03491260 0.95002013 1305.06941114 3 singlet -761.29132880 0.14141473 3.84808985 322.19679268 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8590 8.2595 -2.0531 24.3920 2 10.6338 2.7175 4.0809 11.7097 3 11.4926 2.9187 4.9940 12.8662 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4290 0.7020 -0.6795 1.7311 0.0697 1 -> 3 -0.7683 -0.3451 -0.0565 0.8442 0.0672 2 -> 3 1.5032 0.6944 0.0791 1.6577 0.1951 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2076 0.2049 0.2050 C -0.3249 -0.3249 -0.3251 H 0.2462 0.2462 0.2462 H 0.1955 0.1953 0.1949 C 0.6910 0.6107 0.6123 N -0.8653 -0.8775 -0.8331 N -0.6882 -0.6947 -0.6976 C 0.8596 0.7128 0.6165 O -0.8879 -0.9394 -0.9249 C 0.1960 0.0938 0.3512 C 0.0038 -0.4153 -0.6235 H 0.2106 0.2187 0.2209 C -0.2847 0.1156 0.1049 C -0.2331 -0.2212 -0.2274 H 0.2343 0.2341 0.2341 C -0.1646 -0.1554 -0.1574 H 0.2193 0.2167 0.2146 C -0.3733 -0.2370 -0.2461 H 0.2313 0.2307 0.2303 C -0.3640 -0.2576 -0.2490 H 0.2177 0.2174 0.2169 C 0.5077 0.5808 0.5883 O -0.9280 -0.8428 -0.8387 H 0.2172 0.2171 0.2171 H 0.2239 0.2202 0.2193 H 0.2014 0.2011 0.2009 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0319 0.0286 0.0750 0.1075 1 -> 3 0.1217 0.0537 0.0190 0.1343 0.0851 2 -> 3 -0.1961 -0.0875 -0.0229 0.2160 0.2919 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1961 -0.0117 0.2155 -0.3452 1 -> 3 0.0883 -0.1172 -0.0109 0.1471 0.0300 2 -> 3 -0.1116 0.2200 0.0092 0.2469 0.0228 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.3005 1.1949 0.6766 -4.5197 -1.2713 0.4961 5.4284 1 -> 3 -0.9361 1.1643 0.7601 -2.0078 -0.4164 -0.5098 2.6970 2 -> 3 1.8739 -2.2675 -1.4470 4.0579 0.7795 1.1295 5.3941 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462226916 1.52 2 0.0214451068 1.45 3 0.0108906433 1.39 4 0.0028984319 1.34 5 0.0015086540 1.27 6 0.0004665667 1.23 7 0.0001952080 1.13 8 0.0000815197 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.30 sec ---------------------------- Energy calculation finished, energy: -7.613978309E+02 Converting Cartesians to HDLC Testing convergence in cycle 70 Energy 1.9871E-06 Target: 1.0000E-06 converged? no Max step 1.5556E-02 Target: 1.8000E-03 converged? no RMS step 3.7189E-04 Target: 1.2000E-03 converged? yes Max grad 3.6129E-04 Target: 4.5000E-04 converged? yes RMS grad 8.9135E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.9320E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 70 is 1.176e-03 DFTD Energy: -0.2227827 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.96e-04 <<< >>> Purifying P... IDMP = 1.79e-07 <<< >>> Purifying P... IDMP = 3.00e-15 <<< 1 0.3770991242 -757.1423575476 -757.1423575476 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1423575476 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7968371421 DISPERSION CONTRIBUTION TO ENERGY: -0.2227827106 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020984, 0.486888} ANGS QM DIPOLE MOMENT: {26.719560, 10.800719, -2.797381} (|D| = 28.955410) DEBYE MM DIPOLE MOMENT: {9.531439, 28.929798, -21.673570} (|D| = 37.383488) DEBYE TOT DIPOLE MOMENT: {36.250999, 39.730517, -24.470952} (|D| = 59.088716) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739649964 -761.3739649964 0.0003621627 2.35 2 -761.3739657730 -0.0000007766 0.0001076015 1.63 3 -761.3739658559 -0.0000000829 0.0000482502 1.51 4 -761.3739658703 -0.0000000144 0.0000153570 1.46 5 -761.3739658717 -0.0000000014 0.0000046893 1.39 6 -761.3739658719 -0.0000000002 0.0000028144 1.44 7 -761.3739658719 -0.0000000000 0.0000013202 1.26 8 -761.3739658718 0.0000000001 0.0000009295 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3739658719 Singlet state 1 energy: -761.43274295413687 Singlet state 1 weight: 0.33333333333333 0.97645538324922 X56 X57 -0.20026069770939 X57 X58 0.04980994989331 X56 A57 B58 0.04980994989331 X56 B57 A58 -0.02430449066999 X56 X58 Singlet state 2 energy: -761.39782956469594 Singlet state 2 weight: 0.33333333333333 -0.69427152528412 X56 A57 B58 -0.69427152528412 X56 B57 A58 0.13186643716316 X56 X58 0.06066276086444 A56 X57 B58 0.06066276086444 B56 X57 A58 -0.06052405610742 X57 X58 0.05876744539292 X56 X57 -0.04532452973897 A56 B57 X58 -0.04532452973897 B56 A57 X58 Singlet state 3 energy: -761.29132509689452 Singlet state 3 weight: 0.33333333333333 0.64653068003054 A56 B57 X58 0.64653068003054 B56 A57 X58 0.23113106188841 X56 X58 0.22635844399749 A56 X57 B58 0.22635844399749 B56 X57 A58 -0.08956031411983 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43274295 2 singlet -761.39782956 0.03491339 0.95004151 1305.04004050 3 singlet -761.29132510 0.14141786 3.84817505 322.18965878 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8595 8.2570 -2.0524 24.3915 2 10.6347 2.7163 4.0807 11.7102 3 11.4919 2.9163 4.9939 12.8650 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4291 0.7019 -0.6795 1.7311 0.0698 1 -> 3 -0.7686 -0.3449 -0.0564 0.8443 0.0672 2 -> 3 1.5034 0.6940 0.0791 1.6578 0.1951 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2076 0.2050 0.2050 C -0.3249 -0.3248 -0.3251 H 0.2461 0.2461 0.2462 H 0.1955 0.1953 0.1949 C 0.6912 0.6108 0.6123 N -0.8655 -0.8777 -0.8332 N -0.6884 -0.6949 -0.6978 C 0.8596 0.7128 0.6165 O -0.8877 -0.9392 -0.9247 C 0.1961 0.0940 0.3513 C 0.0038 -0.4154 -0.6234 H 0.2106 0.2187 0.2208 C -0.2848 0.1155 0.1049 C -0.2330 -0.2212 -0.2273 H 0.2343 0.2341 0.2341 C -0.1645 -0.1553 -0.1573 H 0.2193 0.2168 0.2146 C -0.3733 -0.2371 -0.2462 H 0.2313 0.2307 0.2303 C -0.3640 -0.2576 -0.2490 H 0.2177 0.2174 0.2169 C 0.5078 0.5808 0.5883 O -0.9279 -0.8427 -0.8386 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2193 H 0.2014 0.2011 0.2009 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0319 0.0286 0.0750 0.1075 1 -> 3 0.1217 0.0536 0.0190 0.1344 0.0851 2 -> 3 -0.1962 -0.0874 -0.0229 0.2160 0.2920 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1961 -0.0116 0.2155 -0.3451 1 -> 3 0.0882 -0.1172 -0.0110 0.1471 0.0300 2 -> 3 -0.1115 0.2200 0.0093 0.2469 0.0228 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2998 1.1957 0.6763 -4.5193 -1.2705 0.4959 5.4278 1 -> 3 -0.9362 1.1639 0.7597 -2.0084 -0.4164 -0.5101 2.6973 2 -> 3 1.8739 -2.2666 -1.4462 4.0591 0.7795 1.1298 5.3945 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462174169 1.49 2 0.0214449513 1.42 3 0.0108890006 1.36 4 0.0028974822 1.30 5 0.0015076840 1.23 6 0.0004663898 1.20 7 0.0001953313 1.20 8 0.0000814490 1.09 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.92 sec ---------------------------- Energy calculation finished, energy: -7.613978296E+02 Converting Cartesians to HDLC Testing convergence in cycle 71 Energy 1.3539E-06 Target: 1.0000E-06 converged? no Max step 6.0878E-03 Target: 1.8000E-03 converged? no RMS step 1.4368E-04 Target: 1.2000E-03 converged? yes Max grad 5.6583E-05 Target: 4.5000E-04 converged? yes RMS grad 3.2023E-06 Target: 3.0000E-04 converged? yes Predicted step length 8.7886E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 71 is 5.237e-04 DFTD Energy: -0.2227839 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.31e-04 <<< >>> Purifying P... IDMP = 3.25e-07 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.3771163673 -757.1423422496 -757.1423422496 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1423422496 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7968218440 DISPERSION CONTRIBUTION TO ENERGY: -0.2227839083 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020984, 0.486888} ANGS QM DIPOLE MOMENT: {26.719733, 10.799702, -2.797532} (|D| = 28.955205) DEBYE MM DIPOLE MOMENT: {9.536387, 28.927477, -21.676146} (|D| = 37.384447) DEBYE TOT DIPOLE MOMENT: {36.256120, 39.727178, -24.473679} (|D| = 59.090743) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739644038 -761.3739644038 0.0001075398 2.36 2 -761.3739645461 -0.0000001423 0.0000442368 1.57 3 -761.3739645614 -0.0000000152 0.0000202142 1.46 4 -761.3739645638 -0.0000000025 0.0000060254 1.43 5 -761.3739645641 -0.0000000003 0.0000020466 1.47 6 -761.3739645641 -0.0000000000 0.0000017052 1.23 7 -761.3739645640 0.0000000001 0.0000009000 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3739645640 Singlet state 1 energy: -761.43273607202786 Singlet state 1 weight: 0.33333333333333 0.97645430835775 X56 X57 -0.20025967710793 X57 X58 0.04982490866248 X56 A57 B58 0.04982490866248 X56 B57 A58 -0.02430062708664 X56 X58 Singlet state 2 energy: -761.39783121610287 Singlet state 2 weight: 0.33333333333333 -0.69427436206143 X56 A57 B58 -0.69427436206143 X56 B57 A58 0.13184284611844 X56 X58 0.06065198566069 A56 X57 B58 0.06065198566069 B56 X57 A58 -0.06051823498711 X57 X58 0.05878979036070 X56 X57 -0.04531920867572 A56 B57 X58 -0.04531920867572 B56 A57 X58 Singlet state 3 energy: -761.29132640373075 Singlet state 3 weight: 0.33333333333333 0.64655902639344 A56 B57 X58 0.64655902639344 B56 A57 X58 0.23110237413725 X56 X58 0.22629435166698 A56 X57 B58 0.22629435166698 B56 X57 A58 -0.08955045274054 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43273607 2 singlet -761.39783122 0.03490486 0.94980930 1305.35909582 3 singlet -761.29132640 0.14140967 3.84795222 322.20831658 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8593 8.2560 -2.0521 24.3910 2 10.6348 2.7157 4.0808 11.7101 3 11.4920 2.9156 4.9939 12.8649 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4290 0.7018 -0.6795 1.7310 0.0697 1 -> 3 -0.7685 -0.3448 -0.0564 0.8442 0.0672 2 -> 3 1.5036 0.6939 0.0791 1.6579 0.1952 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2077 0.2050 0.2050 C -0.3249 -0.3248 -0.3251 H 0.2461 0.2461 0.2462 H 0.1955 0.1953 0.1949 C 0.6912 0.6108 0.6123 N -0.8655 -0.8777 -0.8333 N -0.6885 -0.6949 -0.6978 C 0.8596 0.7128 0.6165 O -0.8877 -0.9392 -0.9247 C 0.1962 0.0941 0.3514 C 0.0038 -0.4154 -0.6234 H 0.2106 0.2187 0.2208 C -0.2850 0.1155 0.1048 C -0.2330 -0.2211 -0.2273 H 0.2343 0.2341 0.2341 C -0.1644 -0.1552 -0.1572 H 0.2193 0.2168 0.2146 C -0.3733 -0.2371 -0.2462 H 0.2313 0.2307 0.2303 C -0.3640 -0.2577 -0.2491 H 0.2177 0.2174 0.2169 C 0.5078 0.5808 0.5883 O -0.9279 -0.8427 -0.8386 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2194 H 0.2014 0.2011 0.2009 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0319 0.0286 0.0750 0.1075 1 -> 3 0.1217 0.0536 0.0190 0.1343 0.0851 2 -> 3 -0.1962 -0.0874 -0.0229 0.2160 0.2920 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0887 0.1961 -0.0116 0.2155 -0.3451 1 -> 3 0.0882 -0.1172 -0.0111 0.1471 0.0300 2 -> 3 -0.1115 0.2201 0.0094 0.2469 0.0227 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2992 1.1957 0.6760 -4.5187 -1.2700 0.4959 5.4268 1 -> 3 -0.9361 1.1637 0.7594 -2.0081 -0.4164 -0.5101 2.6969 2 -> 3 1.8740 -2.2666 -1.4460 4.0595 0.7796 1.1299 5.3948 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462159366 1.49 2 0.0214432799 1.42 3 0.0108862543 1.36 4 0.0028973542 1.31 5 0.0015074210 1.24 6 0.0004662183 1.20 7 0.0001952779 1.12 8 0.0000813779 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 60.47 sec ---------------------------- Energy calculation finished, energy: -7.613978312E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 72 Energy 1.6514E-06 Target: 1.0000E-06 converged? no Max step 2.6547E-03 Target: 1.8000E-03 converged? no RMS step 6.5358E-05 Target: 1.2000E-03 converged? yes Max grad 4.0452E-05 Target: 4.5000E-04 converged? yes RMS grad 2.4667E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.7002E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 72 is 1.042e-03 DFTD Energy: -0.2227821 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.51e-04 <<< >>> Purifying P... IDMP = 6.64e-07 <<< >>> Purifying P... IDMP = 4.33e-15 <<< 1 0.3771651820 -757.1423134407 -757.1423134407 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1423134407 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7967930351 DISPERSION CONTRIBUTION TO ENERGY: -0.2227820568 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020983, 0.486888} ANGS QM DIPOLE MOMENT: {26.720578, 10.798287, -2.797869} (|D| = 28.955489) DEBYE MM DIPOLE MOMENT: {9.542335, 28.922713, -21.678294} (|D| = 37.383524) DEBYE TOT DIPOLE MOMENT: {36.262913, 39.721000, -24.476162} (|D| = 59.091786) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739618100 -761.3739618100 0.0002118148 2.38 2 -761.3739622886 -0.0000004786 0.0000874316 1.64 3 -761.3739623410 -0.0000000524 0.0000395644 1.52 4 -761.3739623496 -0.0000000086 0.0000094083 1.46 5 -761.3739623501 -0.0000000005 0.0000029233 1.35 6 -761.3739623503 -0.0000000002 0.0000012576 1.27 7 -761.3739623502 0.0000000001 0.0000006390 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3739623502 Singlet state 1 energy: -761.43272709156156 Singlet state 1 weight: 0.33333333333333 0.97645292892034 X56 X57 -0.20027140872614 X57 X58 0.04982035509069 X56 A57 B58 0.04982035509069 X56 B57 A58 -0.02427978895542 X56 X58 Singlet state 2 energy: -761.39783275640548 Singlet state 2 weight: 0.33333333333333 -0.69428608386778 X56 A57 B58 -0.69428608386778 X56 B57 A58 0.13177523006641 X56 X58 0.06062265192145 A56 X57 B58 0.06062265192145 B56 X57 A58 -0.06049220891056 X57 X58 0.05878499347631 X56 X57 -0.04529769081956 A56 B57 X58 -0.04529769081956 B56 A57 X58 Singlet state 3 energy: -761.29132720256280 Singlet state 3 weight: 0.33333333333333 0.64663238600150 A56 B57 X58 0.64663238600150 B56 A57 X58 0.23098443866435 X56 X58 0.22615365807112 A56 X57 B58 0.22615365807112 B56 X57 A58 -0.08950985783222 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43272709 2 singlet -761.39783276 0.03489434 0.94952301 1305.75266633 3 singlet -761.29132720 0.14139989 3.84768611 322.23060069 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8606 8.2552 -2.0522 24.3920 2 10.6346 2.7150 4.0816 11.7100 3 11.4922 2.9146 4.9944 12.8651 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4284 0.7015 -0.6792 1.7302 0.0696 1 -> 3 -0.7682 -0.3444 -0.0563 0.8438 0.0671 2 -> 3 1.5040 0.6937 0.0790 1.6582 0.1952 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2077 0.2050 0.2050 C -0.3249 -0.3248 -0.3251 H 0.2461 0.2461 0.2461 H 0.1955 0.1953 0.1949 C 0.6913 0.6108 0.6123 N -0.8656 -0.8778 -0.8333 N -0.6885 -0.6949 -0.6978 C 0.8596 0.7128 0.6165 O -0.8878 -0.9393 -0.9248 C 0.1963 0.0942 0.3515 C 0.0038 -0.4154 -0.6234 H 0.2106 0.2187 0.2208 C -0.2851 0.1154 0.1047 C -0.2330 -0.2211 -0.2273 H 0.2343 0.2341 0.2341 C -0.1643 -0.1551 -0.1572 H 0.2193 0.2168 0.2146 C -0.3734 -0.2371 -0.2462 H 0.2313 0.2307 0.2303 C -0.3641 -0.2577 -0.2491 H 0.2177 0.2174 0.2169 C 0.5078 0.5809 0.5884 O -0.9280 -0.8427 -0.8386 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2194 H 0.2014 0.2011 0.2009 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0318 0.0286 0.0750 0.1074 1 -> 3 0.1216 0.0536 0.0190 0.1343 0.0850 2 -> 3 -0.1962 -0.0874 -0.0228 0.2160 0.2921 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0888 0.1960 -0.0116 0.2155 -0.3449 1 -> 3 0.0881 -0.1172 -0.0111 0.1470 0.0299 2 -> 3 -0.1115 0.2201 0.0095 0.2469 0.0227 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2979 1.1955 0.6755 -4.5168 -1.2689 0.4956 5.4243 1 -> 3 -0.9355 1.1632 0.7589 -2.0070 -0.4162 -0.5100 2.6955 2 -> 3 1.8742 -2.2671 -1.4460 4.0601 0.7798 1.1304 5.3957 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462144937 1.50 2 0.0214411898 1.43 3 0.0108825351 1.37 4 0.0028970924 1.31 5 0.0015071116 1.25 6 0.0004660799 1.20 7 0.0001952380 1.12 8 0.0000813332 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.03 sec ---------------------------- Energy calculation finished, energy: -7.613978328E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 73 Energy 1.5403E-06 Target: 1.0000E-06 converged? no Max step 5.5057E-03 Target: 1.8000E-03 converged? no RMS step 1.2644E-04 Target: 1.2000E-03 converged? yes Max grad 7.4375E-05 Target: 4.5000E-04 converged? yes RMS grad 3.1265E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.8967E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 73 is 1.664e-03 DFTD Energy: -0.2227745 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.09e-03 <<< >>> Purifying P... IDMP = 1.39e-06 <<< >>> Purifying P... IDMP = 2.89e-12 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3774319706 -757.1422203641 -757.1422203641 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1422203641 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7966999585 DISPERSION CONTRIBUTION TO ENERGY: -0.2227745039 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020983, 0.486888} ANGS QM DIPOLE MOMENT: {26.719443, 10.796179, -2.799035} (|D| = 28.953769) DEBYE MM DIPOLE MOMENT: {9.548376, 28.915658, -21.679322} (|D| = 37.380206) DEBYE TOT DIPOLE MOMENT: {36.267820, 39.711837, -24.478357} (|D| = 59.089548) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739592456 -761.3739592456 0.0003896133 2.38 2 -761.3739603890 -0.0000011434 0.0001382076 1.68 3 -761.3739605150 -0.0000001260 0.0000579273 1.56 4 -761.3739605360 -0.0000000211 0.0000245491 1.50 5 -761.3739605381 -0.0000000020 0.0000056211 1.41 6 -761.3739605384 -0.0000000003 0.0000036009 1.33 7 -761.3739605386 -0.0000000002 0.0000018196 1.31 8 -761.3739605386 -0.0000000000 0.0000011412 1.25 9 -761.3739605385 0.0000000001 0.0000005827 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3739605386 Singlet state 1 energy: -761.43273035878849 Singlet state 1 weight: 0.33333333333333 0.97645797331470 X56 X57 -0.20029528761070 X57 X58 0.04974690808057 X56 A57 B58 0.04974690808057 X56 B57 A58 -0.02423140106248 X56 X58 Singlet state 2 energy: -761.39783772342548 Singlet state 2 weight: 0.33333333333333 -0.69431252088709 X56 A57 B58 -0.69431252088709 X56 B57 A58 0.13166364600649 X56 X58 0.06053657523151 A56 X57 B58 0.06053657523151 B56 X57 A58 -0.06042910376764 X57 X58 0.05869208409677 X56 X57 -0.04527217578050 A56 B57 X58 -0.04527217578050 B56 A57 X58 Singlet state 3 energy: -761.29131353358866 Singlet state 3 weight: 0.33333333333333 0.64675655003716 A56 B57 X58 0.64675655003716 B56 A57 X58 0.23072092381444 X56 X58 0.22595807098565 A56 X57 B58 0.22595807098565 B56 X57 A58 -0.08939012510394 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43273036 2 singlet -761.39783772 0.03489264 0.94947676 1305.81627601 3 singlet -761.29131353 0.14141683 3.84814697 322.19201008 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8609 8.2550 -2.0531 24.3923 2 10.6316 2.7147 4.0835 11.7080 3 11.4921 2.9150 4.9952 12.8654 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4269 0.7007 -0.6786 1.7284 0.0695 1 -> 3 -0.7676 -0.3438 -0.0562 0.8429 0.0670 2 -> 3 1.5045 0.6933 0.0788 1.6585 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2076 0.2049 0.2050 C -0.3249 -0.3248 -0.3250 H 0.2461 0.2461 0.2461 H 0.1955 0.1953 0.1950 C 0.6913 0.6109 0.6124 N -0.8655 -0.8776 -0.8333 N -0.6886 -0.6950 -0.6980 C 0.8596 0.7128 0.6165 O -0.8877 -0.9392 -0.9247 C 0.1963 0.0941 0.3515 C 0.0039 -0.4154 -0.6235 H 0.2106 0.2187 0.2208 C -0.2853 0.1153 0.1046 C -0.2329 -0.2210 -0.2272 H 0.2343 0.2341 0.2341 C -0.1642 -0.1550 -0.1570 H 0.2193 0.2168 0.2146 C -0.3734 -0.2372 -0.2463 H 0.2313 0.2307 0.2303 C -0.3641 -0.2577 -0.2491 H 0.2177 0.2174 0.2169 C 0.5078 0.5809 0.5884 O -0.9279 -0.8427 -0.8386 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2194 H 0.2015 0.2011 0.2009 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0318 0.0285 0.0749 0.1072 1 -> 3 0.1216 0.0535 0.0189 0.1341 0.0848 2 -> 3 -0.1963 -0.0873 -0.0228 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0889 0.1958 -0.0115 0.2154 -0.3446 1 -> 3 0.0880 -0.1171 -0.0112 0.1469 0.0299 2 -> 3 -0.1115 0.2202 0.0097 0.2470 0.0228 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2954 1.1947 0.6746 -4.5133 -1.2672 0.4948 5.4196 1 -> 3 -0.9343 1.1625 0.7580 -2.0044 -0.4157 -0.5096 2.6924 2 -> 3 1.8738 -2.2683 -1.4460 4.0594 0.7797 1.1306 5.3955 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462209978 1.50 2 0.0214413166 1.43 3 0.0108793911 1.36 4 0.0028971745 1.31 5 0.0015070223 1.24 6 0.0004657986 1.20 7 0.0001950163 1.12 8 0.0000812397 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.00 sec ---------------------------- Energy calculation finished, energy: -7.613978377E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 74 Energy 4.9670E-06 Target: 1.0000E-06 converged? no Max step 8.7042E-03 Target: 1.8000E-03 converged? no RMS step 2.1542E-04 Target: 1.2000E-03 converged? yes Max grad 1.3381E-04 Target: 4.5000E-04 converged? yes RMS grad 4.2227E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.7476E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 74 is 3.511e-03 DFTD Energy: -0.2227767 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.89e-03 <<< >>> Purifying P... IDMP = 4.26e-06 <<< >>> Purifying P... IDMP = 2.80e-11 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3772042645 -757.1422605419 -757.1422605419 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1422605419 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7967401363 DISPERSION CONTRIBUTION TO ENERGY: -0.2227767218 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486887} ANGS QM DIPOLE MOMENT: {26.727211, 10.793967, -2.798164} (|D| = 28.960029) DEBYE MM DIPOLE MOMENT: {9.555668, 28.903106, -21.676547} (|D| = 37.370751) DEBYE TOT DIPOLE MOMENT: {36.282879, 39.697072, -24.474712} (|D| = 59.087362) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739510967 -761.3739510967 0.0007527288 2.37 2 -761.3739564225 -0.0000053258 0.0002812264 1.78 3 -761.3739570102 -0.0000005878 0.0001201392 1.67 4 -761.3739571110 -0.0000001008 0.0000542190 1.62 5 -761.3739571213 -0.0000000103 0.0000126434 1.53 6 -761.3739571235 -0.0000000022 0.0000101081 1.45 7 -761.3739571244 -0.0000000009 0.0000048976 1.43 8 -761.3739571247 -0.0000000003 0.0000030099 1.36 9 -761.3739571248 -0.0000000001 0.0000014461 1.32 10 -761.3739571248 -0.0000000000 0.0000005639 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3739571247 Singlet state 1 energy: -761.43270260357826 Singlet state 1 weight: 0.33333333333333 0.97644828343552 X56 X57 -0.20036320511184 X57 X58 0.04969823337294 X56 A57 B58 0.04969823337294 X56 B57 A58 -0.02412957324919 X56 X58 Singlet state 2 energy: -761.39783823078653 Singlet state 2 weight: 0.33333333333333 -0.69436567615036 X56 A57 B58 -0.69436567615036 X56 B57 A58 0.13135427982171 X56 X58 0.06046685586322 A56 X57 B58 0.06046685586322 B56 X57 A58 -0.06031078308726 X57 X58 0.05861182358440 X56 X57 -0.04513009530559 A56 B57 X58 -0.04513009530559 B56 A57 X58 Singlet state 3 energy: -761.29133053986925 Singlet state 3 weight: 0.33333333333333 0.64706757513980 A56 B57 X58 0.64706757513980 B56 A57 X58 0.23014053857693 X56 X58 0.22539704492723 A56 X57 B58 0.22539704492723 B56 X57 A58 -0.08923133097009 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43270260 2 singlet -761.39783823 0.03486437 0.94870770 1306.87482727 3 singlet -761.29133054 0.14137206 3.84692895 322.29402312 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8729 8.2574 -2.0526 24.4043 2 10.6310 2.7149 4.0899 11.7097 3 11.4906 2.9130 5.0008 12.8657 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4241 0.6991 -0.6774 1.7250 0.0692 1 -> 3 -0.7665 -0.3427 -0.0556 0.8415 0.0667 2 -> 3 1.5065 0.6929 0.0782 1.6600 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5495 -0.5509 -0.5510 H 0.2076 0.2049 0.2050 C -0.3249 -0.3249 -0.3251 H 0.2461 0.2461 0.2461 H 0.1956 0.1954 0.1950 C 0.6914 0.6108 0.6123 N -0.8658 -0.8781 -0.8335 N -0.6884 -0.6948 -0.6978 C 0.8597 0.7127 0.6163 O -0.8879 -0.9395 -0.9250 C 0.1968 0.0947 0.3519 C 0.0039 -0.4157 -0.6235 H 0.2106 0.2187 0.2208 C -0.2854 0.1152 0.1046 C -0.2329 -0.2209 -0.2271 H 0.2343 0.2341 0.2341 C -0.1641 -0.1549 -0.1569 H 0.2193 0.2167 0.2145 C -0.3735 -0.2371 -0.2462 H 0.2314 0.2308 0.2304 C -0.3641 -0.2577 -0.2491 H 0.2176 0.2173 0.2168 C 0.5078 0.5810 0.5885 O -0.9282 -0.8428 -0.8388 H 0.2173 0.2172 0.2172 H 0.2241 0.2204 0.2194 H 0.2015 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0317 0.0285 0.0747 0.1066 1 -> 3 0.1213 0.0533 0.0188 0.1338 0.0845 2 -> 3 -0.1965 -0.0872 -0.0228 0.2162 0.2926 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0892 0.1953 -0.0114 0.2150 -0.3438 1 -> 3 0.0877 -0.1167 -0.0114 0.1464 0.0297 2 -> 3 -0.1112 0.2201 0.0100 0.2468 0.0228 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2903 1.1945 0.6731 -4.5060 -1.2638 0.4934 5.4102 1 -> 3 -0.9322 1.1598 0.7558 -2.0009 -0.4149 -0.5102 2.6873 2 -> 3 1.8755 -2.2700 -1.4464 4.0651 0.7809 1.1345 5.4022 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462057929 1.49 2 0.0214345318 1.42 3 0.0108693626 1.36 4 0.0028943606 1.31 5 0.0015053327 1.25 6 0.0004660932 1.20 7 0.0001955443 1.12 8 0.0000814642 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 67.42 sec ---------------------------- Energy calculation finished, energy: -7.613978382E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 75 Energy 5.0736E-07 Target: 1.0000E-06 converged? yes Max step 1.9112E-02 Target: 1.8000E-03 converged? no RMS step 4.2743E-04 Target: 1.2000E-03 converged? yes Max grad 2.8133E-04 Target: 4.5000E-04 converged? yes RMS grad 6.3006E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.9038E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 75 is 2.401e-04 DFTD Energy: -0.2227711 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.80e-03 <<< >>> Purifying P... IDMP = 3.85e-06 <<< >>> Purifying P... IDMP = 2.34e-11 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3775209343 -757.1421487050 -757.1421487050 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1421487050 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7966282994 DISPERSION CONTRIBUTION TO ENERGY: -0.2227710634 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486887} ANGS QM DIPOLE MOMENT: {26.723387, 10.792994, -2.799537} (|D| = 28.956269) DEBYE MM DIPOLE MOMENT: {9.553548, 28.905371, -21.674126} (|D| = 37.370557) DEBYE TOT DIPOLE MOMENT: {36.276934, 39.698365, -24.473663} (|D| = 59.084146) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739504947 -761.3739504947 0.0001630514 2.36 2 -761.3739508035 -0.0000003089 0.0001093886 1.60 3 -761.3739508359 -0.0000000323 0.0000314450 1.50 4 -761.3739508446 -0.0000000087 0.0000268668 1.43 5 -761.3739508467 -0.0000000022 0.0000104317 1.37 6 -761.3739508476 -0.0000000009 0.0000063372 1.34 7 -761.3739508480 -0.0000000004 0.0000031171 1.34 8 -761.3739508481 -0.0000000001 0.0000017597 1.27 9 -761.3739508481 0.0000000001 0.0000007264 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3739508483 Singlet state 1 energy: -761.43271640208491 Singlet state 1 weight: 0.33333333333333 0.97645870288469 X56 X57 -0.20035481749392 X57 X58 0.04963285184822 X56 A57 B58 0.04963285184822 X56 B57 A58 -0.02412029946525 X56 X58 Singlet state 2 energy: -761.39783535342417 Singlet state 2 weight: 0.33333333333333 -0.69437092191357 X56 A57 B58 -0.69437092191357 X56 B57 A58 0.13137119467550 X56 X58 0.06042119248768 A56 X57 B58 0.06042119248768 B56 X57 A58 -0.06029389426227 X57 X58 0.05853156537530 X56 X57 -0.04514928558390 A56 B57 X58 -0.04514928558390 B56 A57 X58 Singlet state 3 energy: -761.29130078928858 Singlet state 3 weight: 0.33333333333333 0.64705852982178 A56 B57 X58 0.64705852982178 B56 A57 X58 0.23009660768442 X56 X58 0.22545648553234 A56 X57 B58 0.22545648553234 B56 X57 A58 -0.08917582216723 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43271640 2 singlet -761.39783535 0.03488105 0.94916147 1306.25003890 3 singlet -761.29130079 0.14141561 3.84811398 322.19477234 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8693 8.2569 -2.0541 24.4008 2 10.6285 2.7149 4.0892 11.7071 3 11.4903 2.9143 4.9994 12.8652 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4237 0.6989 -0.6773 1.7245 0.0692 1 -> 3 -0.7663 -0.3427 -0.0557 0.8413 0.0667 2 -> 3 1.5061 0.6928 0.0782 1.6597 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5494 -0.5508 -0.5509 H 0.2076 0.2049 0.2049 C -0.3249 -0.3248 -0.3251 H 0.2460 0.2460 0.2460 H 0.1956 0.1954 0.1950 C 0.6914 0.6109 0.6124 N -0.8656 -0.8778 -0.8334 N -0.6885 -0.6950 -0.6979 C 0.8596 0.7127 0.6164 O -0.8877 -0.9392 -0.9247 C 0.1965 0.0943 0.3516 C 0.0039 -0.4157 -0.6236 H 0.2105 0.2186 0.2208 C -0.2855 0.1153 0.1046 C -0.2329 -0.2209 -0.2271 H 0.2343 0.2341 0.2341 C -0.1641 -0.1549 -0.1569 H 0.2192 0.2167 0.2145 C -0.3735 -0.2371 -0.2462 H 0.2314 0.2308 0.2304 C -0.3642 -0.2577 -0.2491 H 0.2176 0.2173 0.2168 C 0.5078 0.5810 0.5885 O -0.9280 -0.8427 -0.8387 H 0.2172 0.2172 0.2171 H 0.2240 0.2203 0.2194 H 0.2015 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0317 0.0285 0.0747 0.1066 1 -> 3 0.1214 0.0533 0.0188 0.1339 0.0845 2 -> 3 -0.1965 -0.0873 -0.0228 0.2162 0.2926 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0892 0.1954 -0.0115 0.2151 -0.3438 1 -> 3 0.0878 -0.1168 -0.0114 0.1466 0.0298 2 -> 3 -0.1113 0.2203 0.0100 0.2470 0.0228 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2900 1.1936 0.6729 -4.5053 -1.2637 0.4931 5.4092 1 -> 3 -0.9318 1.1602 0.7559 -1.9999 -0.4147 -0.5095 2.6864 2 -> 3 1.8743 -2.2704 -1.4464 4.0623 0.7803 1.1332 5.3995 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462161119 1.49 2 0.0214372358 1.42 3 0.0108712760 1.37 4 0.0028948326 1.31 5 0.0015056071 1.24 6 0.0004657600 1.20 7 0.0001951747 1.11 8 0.0000813260 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.80 sec ---------------------------- Energy calculation finished, energy: -7.613978354E+02 Converting Cartesians to HDLC Testing convergence in cycle 76 Energy 2.8774E-06 Target: 1.0000E-06 converged? no Max step 8.1749E-04 Target: 1.8000E-03 converged? yes RMS step 3.6468E-05 Target: 1.2000E-03 converged? yes Max grad 4.1201E-05 Target: 4.5000E-04 converged? yes RMS grad 2.5505E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.4779E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 76 is 2.220e-04 DFTD Energy: -0.2227700 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.79e-03 <<< >>> Purifying P... IDMP = 3.81e-06 <<< >>> Purifying P... IDMP = 2.34e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3776314361 -757.1421301969 -757.1421301969 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1421301969 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7966097913 DISPERSION CONTRIBUTION TO ENERGY: -0.2227699879 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486887} ANGS QM DIPOLE MOMENT: {26.722650, 10.792154, -2.799956} (|D| = 28.955317) DEBYE MM DIPOLE MOMENT: {9.551593, 28.907572, -21.670929} (|D| = 37.369905) DEBYE TOT DIPOLE MOMENT: {36.274243, 39.699726, -24.470885} (|D| = 59.082258) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739516537 -761.3739516537 0.0000824989 2.37 2 -761.3739517277 -0.0000000740 0.0000340940 1.57 3 -761.3739517356 -0.0000000079 0.0000144229 1.45 4 -761.3739517373 -0.0000000017 0.0000088162 1.40 5 -761.3739517377 -0.0000000004 0.0000032923 1.36 6 -761.3739517377 0.0000000000 0.0000020440 1.30 7 -761.3739517377 -0.0000000000 0.0000011402 1.24 8 -761.3739517377 -0.0000000000 0.0000006788 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3739517380 Singlet state 1 energy: -761.43272686771752 Singlet state 1 weight: 0.33333333333333 0.97646314010639 X56 X57 -0.20035751786220 X57 X58 0.04959007144288 X56 A57 B58 0.04959007144288 X56 B57 A58 -0.02410814550909 X56 X58 Singlet state 2 energy: -761.39783653416907 Singlet state 2 weight: 0.33333333333333 -0.69437689616473 X56 A57 B58 -0.69437689616473 X56 B57 A58 0.13136105827522 X56 X58 0.06040123684999 A56 X57 B58 0.06040123684999 B56 X57 A58 -0.06027756529235 X57 X58 0.05847443468592 X56 X57 -0.04514676787244 A56 B57 X58 -0.04514676787244 B56 A57 X58 Singlet state 3 energy: -761.29129181203371 Singlet state 3 weight: 0.33333333333333 0.64706896935619 A56 B57 X58 0.64706896935619 B56 A57 X58 0.23003494098421 X56 X58 0.22546494961577 A56 X57 B58 0.22546494961577 B56 X57 A58 -0.08914142094755 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43272687 2 singlet -761.39783653 0.03489033 0.94941412 1305.90242443 3 singlet -761.29129181 0.14143506 3.84864305 322.15048065 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8692 8.2569 -2.0549 24.4008 2 10.6275 2.7150 4.0895 11.7064 3 11.4901 2.9149 4.9993 12.8652 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4233 0.6986 -0.6771 1.7241 0.0691 1 -> 3 -0.7662 -0.3426 -0.0556 0.8411 0.0667 2 -> 3 1.5061 0.6928 0.0782 1.6596 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5509 H 0.2076 0.2049 0.2049 C -0.3249 -0.3248 -0.3251 H 0.2460 0.2460 0.2460 H 0.1956 0.1954 0.1950 C 0.6914 0.6109 0.6124 N -0.8655 -0.8777 -0.8333 N -0.6886 -0.6950 -0.6980 C 0.8596 0.7127 0.6164 O -0.8876 -0.9392 -0.9247 C 0.1965 0.0941 0.3516 C 0.0039 -0.4157 -0.6236 H 0.2105 0.2186 0.2208 C -0.2855 0.1153 0.1046 C -0.2329 -0.2209 -0.2272 H 0.2343 0.2341 0.2341 C -0.1641 -0.1549 -0.1569 H 0.2192 0.2167 0.2145 C -0.3735 -0.2371 -0.2462 H 0.2314 0.2308 0.2304 C -0.3642 -0.2577 -0.2491 H 0.2176 0.2173 0.2168 C 0.5078 0.5810 0.5885 O -0.9280 -0.8427 -0.8386 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2194 H 0.2015 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0317 0.0285 0.0747 0.1066 1 -> 3 0.1214 0.0533 0.0188 0.1339 0.0845 2 -> 3 -0.1965 -0.0873 -0.0228 0.2163 0.2926 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0892 0.1954 -0.0115 0.2151 -0.3437 1 -> 3 0.0878 -0.1169 -0.0114 0.1466 0.0298 2 -> 3 -0.1114 0.2203 0.0100 0.2471 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2895 1.1933 0.6729 -4.5046 -1.2635 0.4928 5.4083 1 -> 3 -0.9315 1.1601 0.7559 -1.9993 -0.4146 -0.5093 2.6858 2 -> 3 1.8739 -2.2706 -1.4464 4.0615 0.7800 1.1330 5.3988 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462196895 1.50 2 0.0214387886 1.42 3 0.0108727393 1.36 4 0.0028948164 1.31 5 0.0015056874 1.24 6 0.0004657487 1.20 7 0.0001951158 1.11 8 0.0000813312 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.26 sec ---------------------------- Energy calculation finished, energy: -7.613978365E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 77 Energy 1.1807E-06 Target: 1.0000E-06 converged? no Max step 1.0173E-03 Target: 1.8000E-03 converged? yes RMS step 4.0737E-05 Target: 1.2000E-03 converged? yes Max grad 9.3903E-05 Target: 4.5000E-04 converged? yes RMS grad 2.7759E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.6401E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 77 is 9.560e-04 DFTD Energy: -0.2227696 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.94e-03 <<< >>> Purifying P... IDMP = 4.52e-06 <<< >>> Purifying P... IDMP = 3.37e-11 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3777505911 -757.1420820682 -757.1420820682 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1420820682 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7965616626 DISPERSION CONTRIBUTION TO ENERGY: -0.2227696272 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486886} ANGS QM DIPOLE MOMENT: {26.723259, 10.789513, -2.800297} (|D| = 28.954928) DEBYE MM DIPOLE MOMENT: {9.551690, 28.909324, -21.666823} (|D| = 37.368904) DEBYE TOT DIPOLE MOMENT: {36.274949, 39.698836, -24.467120} (|D| = 59.080534) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739478787 -761.3739478787 0.0002200701 2.35 2 -761.3739482245 -0.0000003458 0.0000726589 1.60 3 -761.3739482627 -0.0000000382 0.0000285800 1.48 4 -761.3739482689 -0.0000000063 0.0000078402 1.43 5 -761.3739482695 -0.0000000006 0.0000039093 1.34 6 -761.3739482694 0.0000000001 0.0000023436 1.41 7 -761.3739482694 0.0000000000 0.0000011052 1.23 8 -761.3739482693 0.0000000001 0.0000004876 1.12 Canonicalizing Orbitals... State Averaged Energy: -761.3739482697 Singlet state 1 energy: -761.43272613496174 Singlet state 1 weight: 0.33333333333333 0.97646423137733 X56 X57 -0.20037261870733 X57 X58 0.04955605076359 X56 A57 B58 0.04955605076359 X56 B57 A58 -0.02408551607278 X56 X58 Singlet state 2 energy: -761.39783507290781 Singlet state 2 weight: 0.33333333333333 -0.69438899898620 X56 A57 B58 -0.69438899898620 X56 B57 A58 0.13131087640023 X56 X58 0.06036510035444 A56 X57 B58 0.06036510035444 B56 X57 A58 -0.06025180553251 X57 X58 0.05842845895799 X56 X57 -0.04512889509585 A56 B57 X58 -0.04512889509585 B56 A57 X58 Singlet state 3 energy: -761.29128360115158 Singlet state 3 weight: 0.33333333333333 0.64712801035002 A56 B57 X58 0.64712801035002 B56 A57 X58 0.22988289229883 X56 X58 0.22538575751745 A56 X57 B58 0.22538575751745 B56 X57 A58 -0.08908012327095 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43272613 2 singlet -761.39783507 0.03489106 0.94943395 1305.87515793 3 singlet -761.29128360 0.14144253 3.84884654 322.13344842 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8706 8.2560 -2.0556 24.4018 2 10.6269 2.7145 4.0905 11.7061 3 11.4903 2.9145 4.9999 12.8655 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4226 0.6982 -0.6769 1.7232 0.0691 1 -> 3 -0.7659 -0.3424 -0.0556 0.8408 0.0667 2 -> 3 1.5063 0.6927 0.0781 1.6598 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2075 0.2049 0.2049 C -0.3249 -0.3248 -0.3250 H 0.2460 0.2460 0.2460 H 0.1956 0.1954 0.1950 C 0.6914 0.6109 0.6124 N -0.8656 -0.8777 -0.8333 N -0.6886 -0.6950 -0.6980 C 0.8597 0.7128 0.6165 O -0.8876 -0.9392 -0.9247 C 0.1965 0.0941 0.3515 C 0.0040 -0.4158 -0.6236 H 0.2105 0.2186 0.2208 C -0.2855 0.1153 0.1046 C -0.2329 -0.2209 -0.2271 H 0.2343 0.2341 0.2341 C -0.1641 -0.1549 -0.1569 H 0.2192 0.2166 0.2145 C -0.3735 -0.2371 -0.2462 H 0.2314 0.2308 0.2304 C -0.3642 -0.2577 -0.2491 H 0.2176 0.2173 0.2168 C 0.5078 0.5810 0.5884 O -0.9280 -0.8427 -0.8386 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2193 H 0.2015 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0317 0.0285 0.0747 0.1065 1 -> 3 0.1213 0.0532 0.0188 0.1338 0.0844 2 -> 3 -0.1966 -0.0873 -0.0228 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0893 0.1953 -0.0115 0.2150 -0.3436 1 -> 3 0.0878 -0.1168 -0.0115 0.1466 0.0298 2 -> 3 -0.1114 0.2203 0.0101 0.2471 0.0229 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2881 1.1931 0.6726 -4.5031 -1.2625 0.4924 5.4061 1 -> 3 -0.9308 1.1598 0.7555 -1.9983 -0.4143 -0.5092 2.6845 2 -> 3 1.8735 -2.2710 -1.4465 4.0615 0.7798 1.1332 5.3989 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462203795 1.49 2 0.0214378579 1.42 3 0.0108714025 1.36 4 0.0028944265 1.31 5 0.0015054634 1.24 6 0.0004656667 1.20 7 0.0001950600 1.12 8 0.0000813222 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.24 sec ---------------------------- Energy calculation finished, energy: -7.613978351E+02 Converting Cartesians to HDLC Testing convergence in cycle 78 Energy 1.4613E-06 Target: 1.0000E-06 converged? no Max step 5.4974E-03 Target: 1.8000E-03 converged? no RMS step 1.2197E-04 Target: 1.2000E-03 converged? yes Max grad 1.3344E-04 Target: 4.5000E-04 converged? yes RMS grad 3.3877E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.5161E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 78 is 2.756e-03 DFTD Energy: -0.2227742 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.46e-03 <<< >>> Purifying P... IDMP = 7.36e-06 <<< >>> Purifying P... IDMP = 8.93e-11 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3778250238 -757.1421266484 -757.1421266484 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1421266484 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7966062428 DISPERSION CONTRIBUTION TO ENERGY: -0.2227742462 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486886} ANGS QM DIPOLE MOMENT: {26.727438, 10.783451, -2.800108} (|D| = 28.956508) DEBYE MM DIPOLE MOMENT: {9.556799, 28.909953, -21.659208} (|D| = 37.366282) DEBYE TOT DIPOLE MOMENT: {36.284237, 39.693404, -24.459316} (|D| = 59.079356) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739485005 -761.3739485005 0.0006287355 2.37 2 -761.3739512636 -0.0000027631 0.0002149396 1.72 3 -761.3739515694 -0.0000003058 0.0000838441 1.59 4 -761.3739516209 -0.0000000514 0.0000168684 1.54 5 -761.3739516236 -0.0000000028 0.0000095283 1.48 6 -761.3739516241 -0.0000000005 0.0000053529 1.37 7 -761.3739516242 -0.0000000001 0.0000025647 1.30 8 -761.3739516243 -0.0000000001 0.0000013339 1.25 9 -761.3739516243 -0.0000000001 0.0000005367 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3739516242 Singlet state 1 energy: -761.43273299258135 Singlet state 1 weight: 0.33333333333333 0.97646773584082 X56 X57 -0.20038944122775 X57 X58 0.04948940188754 X56 A57 B58 0.04948940188754 X56 B57 A58 -0.02403591313856 X56 X58 Singlet state 2 energy: -761.39784007987987 Singlet state 2 weight: 0.33333333333333 -0.69441432355808 X56 A57 B58 -0.69441432355808 X56 B57 A58 0.13119347696534 X56 X58 0.06031985325879 A56 X57 B58 0.06031985325879 B56 X57 A58 -0.06019113047383 X57 X58 0.05833317471408 X56 X57 -0.04507252612302 A56 B57 X58 -0.04507252612302 B56 A57 X58 Singlet state 3 energy: -761.29128180014777 Singlet state 3 weight: 0.33333333333333 0.64724253190266 A56 B57 X58 0.64724253190266 B56 A57 X58 0.22958347695464 X56 X58 0.22523134329876 A56 X57 B58 0.22523134329876 B56 X57 A58 -0.08897512270939 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43273299 2 singlet -761.39784008 0.03489291 0.94948431 1305.80589703 3 singlet -761.29128180 0.14145119 3.84908215 322.11372973 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8777 8.2542 -2.0572 24.4081 2 10.6275 2.7128 4.0936 11.7073 3 11.4911 2.9124 5.0023 12.8667 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4213 0.6972 -0.6764 1.7216 0.0689 1 -> 3 -0.7655 -0.3418 -0.0553 0.8402 0.0666 2 -> 3 1.5070 0.6922 0.0778 1.6602 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5493 -0.5507 -0.5508 H 0.2075 0.2049 0.2049 C -0.3249 -0.3248 -0.3250 H 0.2460 0.2460 0.2460 H 0.1956 0.1954 0.1951 C 0.6915 0.6110 0.6125 N -0.8658 -0.8779 -0.8335 N -0.6886 -0.6950 -0.6979 C 0.8598 0.7128 0.6164 O -0.8877 -0.9393 -0.9248 C 0.1967 0.0943 0.3517 C 0.0040 -0.4159 -0.6235 H 0.2105 0.2186 0.2208 C -0.2855 0.1154 0.1046 C -0.2328 -0.2209 -0.2271 H 0.2343 0.2341 0.2341 C -0.1642 -0.1549 -0.1569 H 0.2192 0.2166 0.2144 C -0.3735 -0.2370 -0.2461 H 0.2314 0.2308 0.2304 C -0.3642 -0.2576 -0.2491 H 0.2176 0.2173 0.2168 C 0.5077 0.5810 0.5884 O -0.9282 -0.8428 -0.8387 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2193 H 0.2015 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0316 0.0284 0.0746 0.1063 1 -> 3 0.1213 0.0532 0.0187 0.1337 0.0843 2 -> 3 -0.1967 -0.0872 -0.0227 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0895 0.1951 -0.0114 0.2149 -0.3433 1 -> 3 0.0877 -0.1167 -0.0116 0.1464 0.0298 2 -> 3 -0.1113 0.2203 0.0103 0.2470 0.0230 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2855 1.1936 0.6721 -4.5007 -1.2606 0.4913 5.4024 1 -> 3 -0.9296 1.1590 0.7547 -1.9968 -0.4139 -0.5093 2.6823 2 -> 3 1.8731 -2.2720 -1.4466 4.0628 0.7798 1.1346 5.4005 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462183168 1.49 2 0.0214393129 1.42 3 0.0108721628 1.36 4 0.0028933601 1.31 5 0.0015051454 1.24 6 0.0004659897 1.20 7 0.0001953080 1.11 8 0.0000814936 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.05 sec ---------------------------- Energy calculation finished, energy: -7.613978401E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 79 Energy 5.0070E-06 Target: 1.0000E-06 converged? no Max step 1.6120E-02 Target: 1.8000E-03 converged? no RMS step 3.3585E-04 Target: 1.2000E-03 converged? yes Max grad 1.4348E-04 Target: 4.5000E-04 converged? yes RMS grad 7.1671E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.1297E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 79 is 1.938e-03 **** resetting density **** DFTD Energy: -0.2227724 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.77e-15 <<< 1 0.3778323583 -757.1423176612 -757.1423176612 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1423176612 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7967972557 DISPERSION CONTRIBUTION TO ENERGY: -0.2227723561 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486885} ANGS QM DIPOLE MOMENT: {26.737588, 10.775519, -2.811206} (|D| = 28.964000) DEBYE MM DIPOLE MOMENT: {9.558949, 28.908895, -21.657344} (|D| = 37.364933) DEBYE TOT DIPOLE MOMENT: {36.296538, 39.684414, -24.468550} (|D| = 59.084696) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739496601 -761.3739496601 0.0004400556 2.36 2 -761.3739510080 -0.0000013479 0.0001569783 1.67 3 -761.3739511580 -0.0000001500 0.0000616695 1.72 4 -761.3739511831 -0.0000000251 0.0000126493 1.52 5 -761.3739511845 -0.0000000014 0.0000067641 1.40 6 -761.3739511846 -0.0000000001 0.0000035436 1.33 7 -761.3739511846 -0.0000000000 0.0000017799 1.28 8 -761.3739511845 0.0000000001 0.0000009678 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3739511850 Singlet state 1 energy: -761.43271859643323 Singlet state 1 weight: 0.33333333333333 0.97645990596140 X56 X57 -0.20042109118191 X57 X58 0.04951559559715 X56 A57 B58 0.04951559559715 X56 B57 A58 -0.02402056447021 X56 X58 Singlet state 2 energy: -761.39784583184644 Singlet state 2 weight: 0.33333333333333 -0.69442513687924 X56 A57 B58 -0.69442513687924 X56 B57 A58 0.13112915280232 X56 X58 0.06025947045700 A56 X57 B58 0.06025947045700 B56 X57 A58 -0.06018280045690 X57 X58 0.05837272266341 X56 X57 -0.04506024880285 A56 B57 X58 -0.04506024880285 B56 A57 X58 Singlet state 3 energy: -761.29128912662600 Singlet state 3 weight: 0.33333333333333 0.64734409882591 A56 B57 X58 0.64734409882591 B56 A57 X58 0.22938048443808 X56 X58 0.22505929686049 A56 X57 B58 0.22505929686049 B56 X57 A58 -0.08889672991347 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43271860 2 singlet -761.39784583 0.03487276 0.94893605 1306.56034042 3 singlet -761.29128913 0.14142947 3.84849105 322.16320426 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8779 8.2503 -2.0574 24.4070 2 10.6275 2.7112 4.0945 11.7072 3 11.4919 2.9108 5.0031 12.8674 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4209 0.6967 -0.6763 1.7210 0.0689 1 -> 3 -0.7652 -0.3414 -0.0552 0.8397 0.0665 2 -> 3 1.5075 0.6918 0.0775 1.6605 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2075 0.2048 0.2049 C -0.3249 -0.3248 -0.3250 H 0.2459 0.2459 0.2460 H 0.1956 0.1954 0.1951 C 0.6915 0.6110 0.6125 N -0.8658 -0.8780 -0.8336 N -0.6886 -0.6950 -0.6979 C 0.8597 0.7127 0.6164 O -0.8877 -0.9393 -0.9248 C 0.1967 0.0943 0.3517 C 0.0040 -0.4158 -0.6236 H 0.2105 0.2186 0.2208 C -0.2856 0.1153 0.1046 C -0.2328 -0.2208 -0.2270 H 0.2343 0.2341 0.2341 C -0.1641 -0.1548 -0.1568 H 0.2192 0.2166 0.2145 C -0.3735 -0.2370 -0.2461 H 0.2314 0.2308 0.2304 C -0.3642 -0.2577 -0.2492 H 0.2176 0.2173 0.2168 C 0.5077 0.5810 0.5884 O -0.9281 -0.8427 -0.8387 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2193 H 0.2016 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0316 0.0284 0.0745 0.1062 1 -> 3 0.1212 0.0531 0.0187 0.1336 0.0842 2 -> 3 -0.1967 -0.0871 -0.0227 0.2164 0.2929 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0896 0.1950 -0.0114 0.2149 -0.3433 1 -> 3 0.0876 -0.1166 -0.0117 0.1463 0.0298 2 -> 3 -0.1113 0.2203 0.0105 0.2470 0.0231 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2833 1.1936 0.6714 -4.4994 -1.2586 0.4910 5.3998 1 -> 3 -0.9289 1.1587 0.7542 -1.9957 -0.4136 -0.5092 2.6809 2 -> 3 1.8728 -2.2727 -1.4466 4.0632 0.7797 1.1350 5.4010 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462153646 1.49 2 0.0214321891 1.42 3 0.0108644589 1.36 4 0.0028928394 1.31 5 0.0015045569 1.24 6 0.0004655455 1.20 7 0.0001950665 1.11 8 0.0000813454 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.91 sec ---------------------------- Energy calculation finished, energy: -7.613978458E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 80 Energy 5.7520E-06 Target: 1.0000E-06 converged? no Max step 1.1247E-02 Target: 1.8000E-03 converged? no RMS step 2.3275E-04 Target: 1.2000E-03 converged? yes Max grad 5.9192E-05 Target: 4.5000E-04 converged? yes RMS grad 3.0773E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.7901E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 80 is 1.141e-03 DFTD Energy: -0.2227730 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.62e-04 <<< >>> Purifying P... IDMP = 8.27e-08 <<< >>> Purifying P... IDMP = 1.78e-15 <<< 1 0.3778423350 -757.1422518424 -757.1422518424 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1422518424 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7967314368 DISPERSION CONTRIBUTION TO ENERGY: -0.2227729931 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486885} ANGS QM DIPOLE MOMENT: {26.739019, 10.773039, -2.810963} (|D| = 28.964375) DEBYE MM DIPOLE MOMENT: {9.561489, 28.906224, -21.658831} (|D| = 37.364379) DEBYE TOT DIPOLE MOMENT: {36.300508, 39.679263, -24.469794} (|D| = 59.084191) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739495318 -761.3739495318 0.0002537672 2.45 2 -761.3739500272 -0.0000004954 0.0000946885 1.64 3 -761.3739500830 -0.0000000558 0.0000370132 1.53 4 -761.3739500925 -0.0000000095 0.0000115076 1.48 5 -761.3739500931 -0.0000000005 0.0000038957 1.37 6 -761.3739500932 -0.0000000001 0.0000022814 1.29 7 -761.3739500930 0.0000000001 0.0000010714 1.26 8 -761.3739500929 0.0000000001 0.0000005300 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3739500932 Singlet state 1 energy: -761.43270477583337 Singlet state 1 weight: 0.33333333333333 0.97645343438620 X56 X57 -0.20043026625406 X57 X58 0.04956119560797 X56 A57 B58 0.04956119560797 X56 B57 A58 -0.02402432975081 X56 X58 Singlet state 2 energy: -761.39784730158988 Singlet state 2 weight: 0.33333333333333 -0.69442472240840 X56 A57 B58 -0.69442472240840 X56 B57 A58 0.13111234936803 X56 X58 0.06024865866479 A56 X57 B58 0.06024865866479 B56 X57 A58 -0.06019318088542 X57 X58 0.05843562779539 X56 X57 -0.04505784225015 A56 B57 X58 -0.04505784225015 B56 A57 X58 Singlet state 3 energy: -761.29129820230480 Singlet state 3 weight: 0.33333333333333 0.64737725545238 A56 B57 X58 0.64737725545238 B56 A57 X58 0.22933911172056 X56 X58 0.22498693553453 A56 X57 B58 0.22498693553453 B56 X57 A58 -0.08888848522810 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43270478 2 singlet -761.39784730 0.03485747 0.94851998 1307.13346732 3 singlet -761.29129820 0.14140657 3.84786801 322.21536830 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8782 8.2480 -2.0569 24.4064 2 10.6283 2.7103 4.0949 11.7079 3 11.4924 2.9095 5.0038 12.8677 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4211 0.6966 -0.6764 1.7211 0.0688 1 -> 3 -0.7652 -0.3412 -0.0551 0.8396 0.0665 2 -> 3 1.5078 0.6916 0.0774 1.6606 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2075 0.2048 0.2049 C -0.3249 -0.3248 -0.3250 H 0.2459 0.2459 0.2460 H 0.1957 0.1954 0.1951 C 0.6915 0.6110 0.6125 N -0.8659 -0.8781 -0.8336 N -0.6885 -0.6950 -0.6979 C 0.8597 0.7127 0.6164 O -0.8878 -0.9394 -0.9249 C 0.1967 0.0944 0.3518 C 0.0041 -0.4158 -0.6236 H 0.2105 0.2186 0.2208 C -0.2857 0.1152 0.1046 C -0.2327 -0.2208 -0.2270 H 0.2343 0.2341 0.2341 C -0.1640 -0.1547 -0.1568 H 0.2192 0.2167 0.2145 C -0.3735 -0.2370 -0.2461 H 0.2314 0.2308 0.2304 C -0.3642 -0.2577 -0.2492 H 0.2176 0.2173 0.2168 C 0.5077 0.5810 0.5884 O -0.9281 -0.8427 -0.8387 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2193 H 0.2016 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0316 0.0284 0.0745 0.1062 1 -> 3 0.1212 0.0530 0.0187 0.1336 0.0841 2 -> 3 -0.1967 -0.0871 -0.0227 0.2163 0.2929 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0896 0.1949 -0.0114 0.2148 -0.3433 1 -> 3 0.0876 -0.1166 -0.0118 0.1463 0.0298 2 -> 3 -0.1113 0.2203 0.0106 0.2470 0.0231 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2825 1.1941 0.6711 -4.4996 -1.2578 0.4909 5.3996 1 -> 3 -0.9287 1.1587 0.7540 -1.9957 -0.4136 -0.5094 2.6809 2 -> 3 1.8728 -2.2729 -1.4465 4.0638 0.7798 1.1355 5.4017 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462115886 1.49 2 0.0214279528 1.42 3 0.0108601029 1.35 4 0.0028926691 1.30 5 0.0015042537 1.24 6 0.0004653840 1.20 7 0.0001950234 1.25 8 0.0000812924 1.10 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.05 sec ---------------------------- Energy calculation finished, energy: -7.613978473E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 81 Energy 1.4697E-06 Target: 1.0000E-06 converged? no Max step 6.7098E-03 Target: 1.8000E-03 converged? no RMS step 1.3312E-04 Target: 1.2000E-03 converged? yes Max grad 3.0050E-05 Target: 4.5000E-04 converged? yes RMS grad 2.4813E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.8403E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 81 is 1.777e-03 DFTD Energy: -0.2227735 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.60e-04 <<< >>> Purifying P... IDMP = 5.21e-07 <<< >>> Purifying P... IDMP = 2.55e-15 <<< 1 0.3778581342 -757.1421898252 -757.1421898252 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1421898252 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7966694196 DISPERSION CONTRIBUTION TO ENERGY: -0.2227735142 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020980, 0.486885} ANGS QM DIPOLE MOMENT: {26.740949, 10.769696, -2.810685} (|D| = 28.964886) DEBYE MM DIPOLE MOMENT: {9.564745, 28.902171, -21.662235} (|D| = 37.364051) DEBYE TOT DIPOLE MOMENT: {36.305694, 39.671868, -24.472920} (|D| = 59.083706) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739418978 -761.3739418978 0.0003992010 2.37 2 -761.3739430929 -0.0000011951 0.0001477245 1.66 3 -761.3739432302 -0.0000001373 0.0000577150 1.53 4 -761.3739432542 -0.0000000240 0.0000122732 1.49 5 -761.3739432553 -0.0000000011 0.0000061260 1.37 6 -761.3739432556 -0.0000000003 0.0000033538 1.30 7 -761.3739432555 0.0000000001 0.0000016887 1.25 8 -761.3739432555 0.0000000000 0.0000007605 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3739432557 Singlet state 1 energy: -761.43268648199910 Singlet state 1 weight: 0.33333333333333 0.97644785386128 X56 X57 -0.20043229217624 X57 X58 0.04961040825691 X56 A57 B58 0.04961040825691 X56 B57 A58 -0.02403375415633 X56 X58 Singlet state 2 energy: -761.39784214897804 Singlet state 2 weight: 0.33333333333333 -0.69442117300475 X56 A57 B58 -0.69442117300475 X56 B57 A58 0.13111171526748 X56 X58 0.06024671173968 A56 X57 B58 0.06024671173968 B56 X57 A58 -0.06020946727625 X57 X58 0.05850332571417 X56 X57 -0.04506126643166 A56 B57 X58 -0.04506126643166 B56 A57 X58 Singlet state 3 energy: -761.29130113604424 Singlet state 3 weight: 0.33333333333333 0.64738969389826 A56 B57 X58 0.64738969389826 B56 A57 X58 0.22933343961969 X56 X58 0.22495329268760 A56 X57 B58 0.22495329268760 B56 X57 A58 -0.08889286829242 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43268648 2 singlet -761.39784215 0.03484433 0.94816239 1307.62644079 3 singlet -761.29130114 0.14138535 3.84729038 322.26374567 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8785 8.2453 -2.0565 24.4058 2 10.6292 2.7093 4.0960 11.7089 3 11.4928 2.9080 5.0051 12.8683 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4215 0.6966 -0.6767 1.7215 0.0688 1 -> 3 -0.7654 -0.3410 -0.0550 0.8397 0.0665 2 -> 3 1.5081 0.6911 0.0772 1.6607 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5508 H 0.2075 0.2048 0.2049 C -0.3249 -0.3248 -0.3251 H 0.2459 0.2459 0.2459 H 0.1957 0.1955 0.1951 C 0.6916 0.6110 0.6125 N -0.8659 -0.8781 -0.8337 N -0.6885 -0.6949 -0.6979 C 0.8597 0.7127 0.6163 O -0.8879 -0.9394 -0.9249 C 0.1968 0.0945 0.3519 C 0.0041 -0.4157 -0.6236 H 0.2106 0.2186 0.2208 C -0.2858 0.1152 0.1045 C -0.2327 -0.2207 -0.2270 H 0.2343 0.2341 0.2341 C -0.1640 -0.1547 -0.1567 H 0.2192 0.2167 0.2145 C -0.3735 -0.2371 -0.2461 H 0.2314 0.2308 0.2304 C -0.3642 -0.2577 -0.2492 H 0.2176 0.2173 0.2168 C 0.5078 0.5810 0.5884 O -0.9281 -0.8428 -0.8387 H 0.2172 0.2171 0.2171 H 0.2240 0.2203 0.2193 H 0.2016 0.2012 0.2010 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0316 0.0284 0.0745 0.1062 1 -> 3 0.1212 0.0530 0.0187 0.1336 0.0841 2 -> 3 -0.1967 -0.0870 -0.0227 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0897 0.1949 -0.0113 0.2149 -0.3434 1 -> 3 0.0875 -0.1165 -0.0119 0.1462 0.0298 2 -> 3 -0.1112 0.2202 0.0108 0.2469 0.0232 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2819 1.1952 0.6708 -4.5010 -1.2568 0.4908 5.4005 1 -> 3 -0.9287 1.1589 0.7539 -1.9960 -0.4137 -0.5097 2.6812 2 -> 3 1.8726 -2.2732 -1.4463 4.0643 0.7799 1.1360 5.4022 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462081343 1.49 2 0.0214250400 1.41 3 0.0108573297 1.35 4 0.0028925106 1.46 5 0.0015041036 1.24 6 0.0004653464 1.20 7 0.0001950437 1.11 8 0.0000812860 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.65 sec ---------------------------- Energy calculation finished, energy: -7.613978421E+02 Converting Cartesians to HDLC Testing convergence in cycle 82 Energy 5.1526E-06 Target: 1.0000E-06 converged? no Max step 1.0632E-02 Target: 1.8000E-03 converged? no RMS step 2.1122E-04 Target: 1.2000E-03 converged? yes Max grad 8.1833E-05 Target: 4.5000E-04 converged? yes RMS grad 3.2715E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.7392E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 82 is 2.322e-03 DFTD Energy: -0.2227742 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.15e-03 <<< >>> Purifying P... IDMP = 1.59e-06 <<< >>> Purifying P... IDMP = 4.46e-12 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3779002853 -757.1420667899 -757.1420667899 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1420667899 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7965463843 DISPERSION CONTRIBUTION TO ENERGY: -0.2227741523 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020980, 0.486885} ANGS QM DIPOLE MOMENT: {26.742813, 10.765986, -2.810258} (|D| = 28.965187) DEBYE MM DIPOLE MOMENT: {9.566974, 28.899644, -21.665306} (|D| = 37.364447) DEBYE TOT DIPOLE MOMENT: {36.309787, 39.665630, -24.475564} (|D| = 59.083129) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739429174 -761.3739429174 0.0005220496 2.38 2 -761.3739449979 -0.0000020805 0.0001914872 1.70 3 -761.3739452421 -0.0000002442 0.0000749266 1.58 4 -761.3739452867 -0.0000000446 0.0000173139 1.54 5 -761.3739452883 -0.0000000017 0.0000085807 1.40 6 -761.3739452887 -0.0000000004 0.0000042006 1.36 7 -761.3739452886 0.0000000001 0.0000023573 1.28 8 -761.3739452886 0.0000000000 0.0000009984 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3739452888 Singlet state 1 energy: -761.43267428458910 Singlet state 1 weight: 0.33333333333333 0.97643909953228 X56 X57 -0.20043430406982 X57 X58 0.04968674804779 X56 A57 B58 0.04968674804779 X56 B57 A58 -0.02405502248058 X56 X58 Singlet state 2 energy: -761.39784529466704 Singlet state 2 weight: 0.33333333333333 -0.69441177698365 X56 A57 B58 -0.69441177698365 X56 B57 A58 0.13113259058871 X56 X58 0.06025750617974 A56 X57 B58 0.06025750617974 B56 X57 A58 -0.06024317713643 X57 X58 0.05860700944188 X56 X57 -0.04507136346446 A56 B57 X58 -0.04507136346446 B56 A57 X58 Singlet state 3 energy: -761.29131628726134 Singlet state 3 weight: 0.33333333333333 0.64738656259696 A56 B57 X58 0.64738656259696 B56 A57 X58 0.22937247486385 X56 X58 0.22493711251877 A56 X57 B58 0.22493711251877 B56 X57 A58 -0.08891930416383 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43267428 2 singlet -761.39784529 0.03482899 0.94774488 1308.20248511 3 singlet -761.29131629 0.14135800 3.84654618 322.32609425 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8773 8.2423 -2.0551 24.4035 2 10.6302 2.7086 4.0973 11.7101 3 11.4927 2.9065 5.0069 12.8685 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4222 0.6966 -0.6772 1.7224 0.0689 1 -> 3 -0.7656 -0.3407 -0.0549 0.8398 0.0665 2 -> 3 1.5084 0.6906 0.0770 1.6607 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5508 H 0.2075 0.2048 0.2049 C -0.3249 -0.3248 -0.3251 H 0.2459 0.2459 0.2459 H 0.1957 0.1955 0.1951 C 0.6916 0.6110 0.6125 N -0.8660 -0.8782 -0.8338 N -0.6885 -0.6949 -0.6978 C 0.8596 0.7126 0.6163 O -0.8879 -0.9394 -0.9249 C 0.1969 0.0946 0.3520 C 0.0041 -0.4157 -0.6236 H 0.2105 0.2186 0.2208 C -0.2858 0.1151 0.1045 C -0.2326 -0.2207 -0.2269 H 0.2343 0.2341 0.2341 C -0.1640 -0.1547 -0.1568 H 0.2193 0.2167 0.2145 C -0.3736 -0.2371 -0.2461 H 0.2314 0.2308 0.2304 C -0.3642 -0.2578 -0.2492 H 0.2176 0.2172 0.2167 C 0.5078 0.5810 0.5885 O -0.9281 -0.8427 -0.8387 H 0.2171 0.2171 0.2171 H 0.2240 0.2203 0.2193 H 0.2016 0.2013 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0316 0.0284 0.0745 0.1062 1 -> 3 0.1212 0.0529 0.0187 0.1336 0.0842 2 -> 3 -0.1968 -0.0869 -0.0226 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0897 0.1949 -0.0112 0.2149 -0.3435 1 -> 3 0.0875 -0.1165 -0.0120 0.1462 0.0298 2 -> 3 -0.1111 0.2201 0.0110 0.2468 0.0232 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2815 1.1967 0.6705 -4.5031 -1.2558 0.4907 5.4021 1 -> 3 -0.9289 1.1594 0.7539 -1.9967 -0.4139 -0.5101 2.6821 2 -> 3 1.8724 -2.2735 -1.4460 4.0648 0.7801 1.1367 5.4026 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462024625 1.49 2 0.0214194284 1.42 3 0.0108521622 1.36 4 0.0028920688 1.31 5 0.0015035623 1.24 6 0.0004650584 1.20 7 0.0001949588 1.12 8 0.0000811877 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.63 sec ---------------------------- Energy calculation finished, energy: -7.613978453E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 83 Energy 3.1457E-06 Target: 1.0000E-06 converged? no Max step 1.4098E-02 Target: 1.8000E-03 converged? no RMS step 2.7807E-04 Target: 1.2000E-03 converged? yes Max grad 1.2072E-04 Target: 4.5000E-04 converged? yes RMS grad 4.5858E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.1081E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 83 is 3.044e-03 DFTD Energy: -0.2227703 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.77e-03 <<< >>> Purifying P... IDMP = 4.16e-06 <<< >>> Purifying P... IDMP = 3.28e-11 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3780204143 -757.1420573449 -757.1420573449 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1420573449 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7965369394 DISPERSION CONTRIBUTION TO ENERGY: -0.2227702675 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020980, 0.486885} ANGS QM DIPOLE MOMENT: {26.744428, 10.761336, -2.811171} (|D| = 28.965038) DEBYE MM DIPOLE MOMENT: {9.570970, 28.898473, -21.671237} (|D| = 37.368004) DEBYE TOT DIPOLE MOMENT: {36.315397, 39.659810, -24.482408} (|D| = 59.085505) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739479711 -761.3739479711 0.0006922174 2.38 2 -761.3739516467 -0.0000036756 0.0002512236 1.73 3 -761.3739520877 -0.0000004411 0.0000982152 1.61 4 -761.3739521700 -0.0000000823 0.0000297455 1.57 5 -761.3739521743 -0.0000000043 0.0000118563 1.44 6 -761.3739521750 -0.0000000007 0.0000063148 1.39 7 -761.3739521752 -0.0000000002 0.0000032497 1.32 8 -761.3739521752 -0.0000000000 0.0000014818 1.25 9 -761.3739521752 -0.0000000001 0.0000005628 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3739521752 Singlet state 1 energy: -761.43269148243269 Singlet state 1 weight: 0.33333333333333 0.97644419707011 X56 X57 -0.20041742920449 X57 X58 0.04966613371951 X56 A57 B58 0.04966613371951 X56 B57 A58 -0.02406622443752 X56 X58 Singlet state 2 energy: -761.39784837879415 Singlet state 2 weight: 0.33333333333333 -0.69440454715321 X56 A57 B58 -0.69440454715321 X56 B57 A58 0.13117944061431 X56 X58 0.06028338356569 A56 X57 B58 0.06028338356569 B56 X57 A58 -0.06025210294663 X57 X58 0.05857791399818 X56 X57 -0.04509292383440 A56 B57 X58 -0.04509292383440 B56 A57 X58 Singlet state 3 energy: -761.29131666430851 Singlet state 3 weight: 0.33333333333333 0.64731886603181 A56 B57 X58 0.64731886603181 B56 A57 X58 0.22948103353116 X56 X58 0.22506841738373 A56 X57 B58 0.22506841738373 B56 X57 A58 -0.08895718709903 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43269148 2 singlet -761.39784838 0.03484310 0.94812893 1307.67257827 3 singlet -761.29131666 0.14137482 3.84700390 322.28774385 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8775 8.2403 -2.0559 24.4030 2 10.6300 2.7083 4.0997 11.7106 3 11.4927 2.9057 5.0087 12.8690 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4226 0.6965 -0.6776 1.7228 0.0689 1 -> 3 -0.7660 -0.3404 -0.0548 0.8401 0.0665 2 -> 3 1.5085 0.6897 0.0766 1.6604 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2075 0.2048 0.2049 C -0.3249 -0.3248 -0.3251 H 0.2458 0.2458 0.2459 H 0.1957 0.1955 0.1952 C 0.6916 0.6111 0.6125 N -0.8660 -0.8782 -0.8338 N -0.6885 -0.6949 -0.6979 C 0.8595 0.7126 0.6162 O -0.8878 -0.9394 -0.9249 C 0.1969 0.0946 0.3521 C 0.0041 -0.4156 -0.6236 H 0.2105 0.2186 0.2208 C -0.2857 0.1151 0.1045 C -0.2326 -0.2207 -0.2270 H 0.2343 0.2341 0.2341 C -0.1642 -0.1548 -0.1569 H 0.2193 0.2167 0.2146 C -0.3736 -0.2371 -0.2461 H 0.2314 0.2309 0.2305 C -0.3642 -0.2577 -0.2492 H 0.2176 0.2173 0.2168 C 0.5078 0.5810 0.5885 O -0.9281 -0.8427 -0.8387 H 0.2171 0.2171 0.2170 H 0.2239 0.2202 0.2193 H 0.2016 0.2013 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0316 0.0285 0.0746 0.1063 1 -> 3 0.1213 0.0529 0.0186 0.1336 0.0842 2 -> 3 -0.1968 -0.0868 -0.0226 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0897 0.1950 -0.0111 0.2150 -0.3435 1 -> 3 0.0875 -0.1165 -0.0122 0.1462 0.0299 2 -> 3 -0.1111 0.2201 0.0113 0.2468 0.0234 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2808 1.1988 0.6703 -4.5062 -1.2545 0.4900 5.4044 1 -> 3 -0.9290 1.1604 0.7541 -1.9972 -0.4142 -0.5105 2.6831 2 -> 3 1.8715 -2.2741 -1.4456 4.0636 0.7801 1.1370 5.4016 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462058243 1.49 2 0.0214241588 1.42 3 0.0108578344 1.36 4 0.0028923165 1.31 5 0.0015041974 1.25 6 0.0004654566 1.20 7 0.0001951226 1.12 8 0.0000813496 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.21 sec ---------------------------- Energy calculation finished, energy: -7.613978484E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 84 Energy 3.0841E-06 Target: 1.0000E-06 converged? no Max step 1.8651E-02 Target: 1.8000E-03 converged? no RMS step 3.7987E-04 Target: 1.2000E-03 converged? yes Max grad 1.1006E-04 Target: 4.5000E-04 converged? yes RMS grad 3.9549E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.2810E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 84 is 6.988e-04 DFTD Energy: -0.2227690 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.89e-03 <<< >>> Purifying P... IDMP = 5.01e-06 <<< >>> Purifying P... IDMP = 4.82e-11 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.3780744401 -757.1420435794 -757.1420435794 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1420435794 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7965231738 DISPERSION CONTRIBUTION TO ENERGY: -0.2227690349 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020980, 0.486885} ANGS QM DIPOLE MOMENT: {26.744081, 10.760734, -2.811424} (|D| = 28.964519) DEBYE MM DIPOLE MOMENT: {9.571630, 28.902744, -21.670933} (|D| = 37.371300) DEBYE TOT DIPOLE MOMENT: {36.315711, 39.663478, -24.482357} (|D| = 59.088139) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739533055 -761.3739533055 0.0001526785 2.37 2 -761.3739535644 -0.0000002589 0.0000647447 1.59 3 -761.3739535964 -0.0000000320 0.0000303947 1.47 4 -761.3739536026 -0.0000000062 0.0000109244 1.42 5 -761.3739536033 -0.0000000007 0.0000036461 1.34 6 -761.3739536033 0.0000000000 0.0000018913 1.26 7 -761.3739536034 -0.0000000001 0.0000009208 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3739536034 Singlet state 1 energy: -761.43269893742536 Singlet state 1 weight: 0.33333333333333 0.97644642841086 X56 X57 -0.20041273677433 X57 X58 0.04965334876419 X56 A57 B58 0.04965334876419 X56 B57 A58 -0.02406960549903 X56 X58 Singlet state 2 energy: -761.39784829927373 Singlet state 2 weight: 0.33333333333333 -0.69440215879985 X56 A57 B58 -0.69440215879985 X56 B57 A58 0.13119819373356 X56 X58 0.06029143840436 A56 X57 B58 0.06029143840436 B56 X57 A58 -0.06025411537332 X57 X58 0.05856056337851 X56 X57 -0.04510157744965 A56 B57 X58 -0.04510157744965 B56 A57 X58 Singlet state 3 energy: -761.29131357350832 Singlet state 3 weight: 0.33333333333333 0.64729342814210 A56 B57 X58 0.64729342814210 B56 A57 X58 0.22952335200895 X56 X58 0.22511722090700 A56 X57 B58 0.22511722090700 B56 X57 A58 -0.08897000742762 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43269894 2 singlet -761.39784830 0.03485064 0.94833396 1307.38986677 3 singlet -761.29131357 0.14138536 3.84729086 322.26370473 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8764 8.2404 -2.0558 24.4021 2 10.6294 2.7086 4.1003 11.7104 3 11.4924 2.9059 5.0092 12.8690 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4226 0.6965 -0.6777 1.7229 0.0690 1 -> 3 -0.7662 -0.3404 -0.0547 0.8401 0.0665 2 -> 3 1.5084 0.6894 0.0765 1.6603 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5492 -0.5506 -0.5507 H 0.2075 0.2048 0.2048 C -0.3249 -0.3248 -0.3251 H 0.2458 0.2458 0.2458 H 0.1957 0.1955 0.1952 C 0.6916 0.6111 0.6125 N -0.8660 -0.8782 -0.8338 N -0.6885 -0.6949 -0.6979 C 0.8595 0.7125 0.6162 O -0.8877 -0.9393 -0.9248 C 0.1969 0.0945 0.3520 C 0.0041 -0.4156 -0.6236 H 0.2105 0.2186 0.2207 C -0.2857 0.1152 0.1046 C -0.2326 -0.2207 -0.2269 H 0.2343 0.2341 0.2341 C -0.1642 -0.1549 -0.1570 H 0.2193 0.2167 0.2146 C -0.3736 -0.2371 -0.2461 H 0.2315 0.2309 0.2305 C -0.3642 -0.2577 -0.2492 H 0.2176 0.2173 0.2168 C 0.5078 0.5810 0.5884 O -0.9280 -0.8427 -0.8386 H 0.2171 0.2171 0.2170 H 0.2239 0.2202 0.2192 H 0.2016 0.2013 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0316 0.0285 0.0746 0.1064 1 -> 3 0.1213 0.0529 0.0186 0.1337 0.0843 2 -> 3 -0.1968 -0.0868 -0.0226 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0897 0.1951 -0.0111 0.2150 -0.3435 1 -> 3 0.0875 -0.1165 -0.0123 0.1462 0.0299 2 -> 3 -0.1111 0.2201 0.0114 0.2468 0.0234 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2808 1.1991 0.6701 -4.5068 -1.2544 0.4900 5.4050 1 -> 3 -0.9290 1.1607 0.7542 -1.9972 -0.4143 -0.5105 2.6833 2 -> 3 1.8712 -2.2743 -1.4456 4.0629 0.7802 1.1370 5.4011 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462076981 1.49 2 0.0214254392 1.42 3 0.0108591519 1.36 4 0.0028924194 1.31 5 0.0015042875 1.24 6 0.0004654296 1.20 7 0.0001950789 1.12 8 0.0000813376 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 61.91 sec ---------------------------- Energy calculation finished, energy: -7.613978483E+02 Converting Cartesians to HDLC Testing convergence in cycle 85 Energy 7.9520E-08 Target: 1.0000E-06 converged? yes Max step 4.3677E-03 Target: 1.8000E-03 converged? no RMS step 9.5261E-05 Target: 1.2000E-03 converged? yes Max grad 4.1843E-05 Target: 4.5000E-04 converged? yes RMS grad 2.5357E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.9176E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 85 is 1.006e-03 DFTD Energy: -0.2227658 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.08e-03 <<< >>> Purifying P... IDMP = 6.37e-06 <<< >>> Purifying P... IDMP = 7.95e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3781685074 -757.1420214131 -757.1420214131 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1420214131 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7965010075 DISPERSION CONTRIBUTION TO ENERGY: -0.2227657628 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486884} ANGS QM DIPOLE MOMENT: {26.743635, 10.759805, -2.812681} (|D| = 28.963884) DEBYE MM DIPOLE MOMENT: {9.574793, 28.909515, -21.667636} (|D| = 37.375435) DEBYE TOT DIPOLE MOMENT: {36.318428, 39.669320, -24.480317} (|D| = 59.092885) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739600491 -761.3739600491 0.0002193787 2.38 2 -761.3739606497 -0.0000006006 0.0001000351 1.66 3 -761.3739607234 -0.0000000736 0.0000472584 1.53 4 -761.3739607376 -0.0000000142 0.0000157748 1.48 5 -761.3739607392 -0.0000000016 0.0000058317 1.39 6 -761.3739607393 -0.0000000001 0.0000029347 1.32 7 -761.3739607394 -0.0000000001 0.0000014328 1.28 8 -761.3739607394 -0.0000000000 0.0000006175 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3739607395 Singlet state 1 energy: -761.43271855777868 Singlet state 1 weight: 0.33333333333333 0.97645144660325 X56 X57 -0.20041064502518 X57 X58 0.04960471414463 X56 A57 B58 0.04960471414463 X56 B57 A58 -0.02406544470122 X56 X58 Singlet state 2 energy: -761.39785181721606 Singlet state 2 weight: 0.33333333333333 -0.69440221590757 X56 A57 B58 -0.69440221590757 X56 B57 A58 0.13121121602364 X56 X58 0.06031331187854 A56 X57 B58 0.06031331187854 B56 X57 A58 -0.06024338215655 X57 X58 0.05849156054430 X56 X57 -0.04510445070508 A56 B57 X58 -0.04510445070508 B56 A57 X58 Singlet state 3 energy: -761.29131184360699 Singlet state 3 weight: 0.33333333333333 0.64725959797787 A56 B57 X58 0.64725959797787 B56 A57 X58 0.22958923032168 X56 X58 0.22517503900871 A56 X57 B58 0.22517503900871 B56 X57 A58 -0.08899750126435 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43271856 2 singlet -761.39785182 0.03486674 0.94877213 1306.78607850 3 singlet -761.29131184 0.14140671 3.84787183 322.21504783 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8756 8.2411 -2.0565 24.4016 2 10.6287 2.7091 4.1008 11.7100 3 11.4922 2.9061 5.0091 12.8689 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4223 0.6964 -0.6777 1.7226 0.0690 1 -> 3 -0.7662 -0.3402 -0.0547 0.8401 0.0665 2 -> 3 1.5085 0.6891 0.0764 1.6602 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5491 -0.5505 -0.5506 H 0.2074 0.2048 0.2048 C -0.3249 -0.3248 -0.3251 H 0.2458 0.2458 0.2458 H 0.1957 0.1955 0.1952 C 0.6916 0.6111 0.6125 N -0.8660 -0.8782 -0.8338 N -0.6885 -0.6950 -0.6979 C 0.8595 0.7125 0.6162 O -0.8876 -0.9392 -0.9247 C 0.1969 0.0945 0.3520 C 0.0041 -0.4157 -0.6235 H 0.2104 0.2185 0.2207 C -0.2857 0.1152 0.1046 C -0.2326 -0.2207 -0.2269 H 0.2342 0.2341 0.2341 C -0.1643 -0.1550 -0.1570 H 0.2193 0.2167 0.2145 C -0.3735 -0.2371 -0.2461 H 0.2315 0.2309 0.2305 C -0.3642 -0.2577 -0.2492 H 0.2176 0.2172 0.2168 C 0.5077 0.5810 0.5884 O -0.9279 -0.8426 -0.8386 H 0.2171 0.2171 0.2171 H 0.2239 0.2202 0.2192 H 0.2016 0.2013 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0316 0.0285 0.0746 0.1064 1 -> 3 0.1214 0.0529 0.0186 0.1337 0.0843 2 -> 3 -0.1968 -0.0868 -0.0225 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0897 0.1951 -0.0110 0.2150 -0.3434 1 -> 3 0.0875 -0.1166 -0.0123 0.1463 0.0299 2 -> 3 -0.1111 0.2201 0.0114 0.2468 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2802 1.1990 0.6697 -4.5066 -1.2540 0.4898 5.4044 1 -> 3 -0.9289 1.1610 0.7542 -1.9969 -0.4144 -0.5105 2.6832 2 -> 3 1.8708 -2.2748 -1.4456 4.0619 0.7803 1.1370 5.4004 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462101141 1.50 2 0.0214275182 1.43 3 0.0108612806 1.37 4 0.0028924316 1.31 5 0.0015043259 1.25 6 0.0004653780 1.21 7 0.0001950049 1.12 8 0.0000813166 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.49 sec ---------------------------- Energy calculation finished, energy: -7.613978518E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 86 Energy 3.5179E-06 Target: 1.0000E-06 converged? no Max step 6.2056E-03 Target: 1.8000E-03 converged? no RMS step 1.4260E-04 Target: 1.2000E-03 converged? yes Max grad 9.2999E-05 Target: 4.5000E-04 converged? yes RMS grad 3.3602E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2033E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 86 is 1.281e-03 DFTD Energy: -0.2227651 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.36e-03 <<< >>> Purifying P... IDMP = 8.32e-06 <<< >>> Purifying P... IDMP = 1.35e-10 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.3781842565 -757.1420640629 -757.1420640629 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1420640629 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7965436573 DISPERSION CONTRIBUTION TO ENERGY: -0.2227650687 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486884} ANGS QM DIPOLE MOMENT: {26.744205, 10.757535, -2.813218} (|D| = 28.963619) DEBYE MM DIPOLE MOMENT: {9.579041, 28.916633, -21.665577} (|D| = 37.380836) DEBYE TOT DIPOLE MOMENT: {36.323246, 39.674168, -24.478795} (|D| = 59.098470) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739610363 -761.3739610363 0.0002868191 2.38 2 -761.3739617824 -0.0000007462 0.0001054572 1.65 3 -761.3739618728 -0.0000000903 0.0000472727 1.53 4 -761.3739618896 -0.0000000169 0.0000160076 1.48 5 -761.3739618910 -0.0000000013 0.0000053441 1.38 6 -761.3739618911 -0.0000000002 0.0000030759 1.31 7 -761.3739618911 -0.0000000000 0.0000014793 1.25 8 -761.3739618911 0.0000000000 0.0000006542 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3739618911 Singlet state 1 energy: -761.43272754923714 Singlet state 1 weight: 0.33333333333333 0.97645634065595 X56 X57 -0.20040814292144 X57 X58 0.04956548512330 X56 A57 B58 0.04956548512330 X56 B57 A58 -0.02405180880815 X56 X58 Singlet state 2 energy: -761.39785249261695 Singlet state 2 weight: 0.33333333333333 -0.69440833733052 X56 A57 B58 -0.69440833733052 X56 B57 A58 0.13119028547367 X56 X58 0.06030460777276 A56 X57 B58 0.06030460777276 B56 X57 A58 -0.06022123863307 X57 X58 0.05843903564085 X56 X57 -0.04510111518947 A56 B57 X58 -0.04510111518947 B56 A57 X58 Singlet state 3 energy: -761.29130563148544 Singlet state 3 weight: 0.33333333333333 0.64726603670817 A56 B57 X58 0.64726603670817 B56 A57 X58 0.22956139791044 X56 X58 0.22517382727185 A56 X57 B58 0.22517382727185 B56 X57 A58 -0.08898235138495 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43272755 2 singlet -761.39785249 0.03487506 0.94899842 1306.47447160 3 singlet -761.29130563 0.14142192 3.84828554 322.18040806 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8765 8.2407 -2.0573 24.4024 2 10.6281 2.7085 4.1021 11.7098 3 11.4926 2.9053 5.0097 12.8693 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4219 0.6961 -0.6776 1.7221 0.0690 1 -> 3 -0.7662 -0.3400 -0.0546 0.8400 0.0665 2 -> 3 1.5086 0.6888 0.0762 1.6602 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5491 -0.5505 -0.5506 H 0.2074 0.2048 0.2048 C -0.3249 -0.3248 -0.3250 H 0.2458 0.2458 0.2458 H 0.1958 0.1955 0.1952 C 0.6916 0.6111 0.6126 N -0.8661 -0.8783 -0.8339 N -0.6886 -0.6950 -0.6980 C 0.8595 0.7125 0.6162 O -0.8876 -0.9392 -0.9247 C 0.1969 0.0946 0.3521 C 0.0041 -0.4157 -0.6235 H 0.2104 0.2185 0.2207 C -0.2856 0.1152 0.1046 C -0.2325 -0.2206 -0.2268 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1571 H 0.2193 0.2168 0.2146 C -0.3735 -0.2371 -0.2461 H 0.2315 0.2309 0.2305 C -0.3643 -0.2577 -0.2492 H 0.2176 0.2173 0.2168 C 0.5077 0.5809 0.5884 O -0.9280 -0.8426 -0.8386 H 0.2172 0.2171 0.2171 H 0.2238 0.2201 0.2192 H 0.2017 0.2013 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0316 0.0285 0.0746 0.1063 1 -> 3 0.1214 0.0529 0.0186 0.1337 0.0843 2 -> 3 -0.1969 -0.0867 -0.0225 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0897 0.1951 -0.0110 0.2150 -0.3432 1 -> 3 0.0875 -0.1166 -0.0124 0.1463 0.0299 2 -> 3 -0.1111 0.2201 0.0115 0.2468 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2794 1.1993 0.6693 -4.5063 -1.2532 0.4896 5.4036 1 -> 3 -0.9286 1.1612 0.7541 -1.9963 -0.4144 -0.5106 2.6827 2 -> 3 1.8706 -2.2754 -1.4457 4.0615 0.7804 1.1374 5.4005 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462137980 1.50 2 0.0214311643 1.43 3 0.0108640705 1.36 4 0.0028927217 1.31 5 0.0015046932 1.24 6 0.0004655750 1.20 7 0.0001950671 1.12 8 0.0000813920 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.92 sec ---------------------------- Energy calculation finished, energy: -7.613978525E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 87 Energy 6.7540E-07 Target: 1.0000E-06 converged? yes Max step 7.9312E-03 Target: 1.8000E-03 converged? no RMS step 1.6385E-04 Target: 1.2000E-03 converged? yes Max grad 1.1419E-04 Target: 4.5000E-04 converged? yes RMS grad 4.2839E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.3232E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 87 is 2.013e-03 DFTD Energy: -0.2227640 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.80e-03 <<< >>> Purifying P... IDMP = 1.15e-05 <<< >>> Purifying P... IDMP = 2.61e-10 <<< >>> Purifying P... IDMP = 1.55e-15 <<< 1 0.3781806845 -757.1420165044 -757.1420165044 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1420165044 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7964960988 DISPERSION CONTRIBUTION TO ENERGY: -0.2227639500 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486883} ANGS QM DIPOLE MOMENT: {26.745704, 10.753741, -2.813971} (|D| = 28.963668) DEBYE MM DIPOLE MOMENT: {9.584860, 28.918475, -21.661275} (|D| = 37.381260) DEBYE TOT DIPOLE MOMENT: {36.330564, 39.672216, -24.475246} (|D| = 59.100189) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739614764 -761.3739614764 0.0004538992 2.36 2 -761.3739631714 -0.0000016949 0.0001681800 1.68 3 -761.3739633738 -0.0000002024 0.0000662186 1.57 4 -761.3739634114 -0.0000000376 0.0000186475 1.52 5 -761.3739634131 -0.0000000017 0.0000082004 1.39 6 -761.3739634135 -0.0000000004 0.0000041830 1.34 7 -761.3739634135 0.0000000000 0.0000021475 1.26 8 -761.3739634135 0.0000000000 0.0000010257 1.21 9 -761.3739634134 0.0000000000 0.0000003620 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3739634136 Singlet state 1 energy: -761.43272521881045 Singlet state 1 weight: 0.33333333333333 0.97645426262659 X56 X57 -0.20041909264392 X57 X58 0.04956454532202 X56 A57 B58 0.04956454532202 X56 B57 A58 -0.02404229650583 X56 X58 Singlet state 2 energy: -761.39785480979549 Singlet state 2 weight: 0.33333333333333 -0.69441333284481 X56 A57 B58 -0.69441333284481 X56 B57 A58 0.13115664330968 X56 X58 0.06029773472290 A56 X57 B58 0.06029773472290 B56 X57 A58 -0.06020987968967 X57 X58 0.05843725111948 X56 X57 -0.04509105063306 A56 B57 X58 -0.04509105063306 B56 A57 X58 Singlet state 3 energy: -761.29131021226840 Singlet state 3 weight: 0.33333333333333 0.64729897637318 A56 B57 X58 0.64729897637318 B56 A57 X58 0.22951878256893 X56 X58 0.22510263894936 A56 X57 B58 0.22510263894936 B56 X57 A58 -0.08897460175126 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43272522 2 singlet -761.39785481 0.03487041 0.94887195 1306.64860141 3 singlet -761.29131021 0.14141501 3.84809748 322.19615361 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8773 8.2388 -2.0577 24.4025 2 10.6284 2.7075 4.1033 11.7103 3 11.4934 2.9036 5.0107 12.8700 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4216 0.6958 -0.6776 1.7217 0.0689 1 -> 3 -0.7662 -0.3396 -0.0544 0.8398 0.0665 2 -> 3 1.5091 0.6882 0.0759 1.6603 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5490 -0.5504 -0.5506 H 0.2074 0.2048 0.2048 C -0.3249 -0.3248 -0.3251 H 0.2457 0.2457 0.2458 H 0.1958 0.1956 0.1952 C 0.6917 0.6111 0.6126 N -0.8662 -0.8784 -0.8340 N -0.6886 -0.6950 -0.6979 C 0.8595 0.7125 0.6162 O -0.8876 -0.9392 -0.9247 C 0.1971 0.0947 0.3523 C 0.0042 -0.4156 -0.6235 H 0.2104 0.2185 0.2207 C -0.2858 0.1151 0.1045 C -0.2324 -0.2205 -0.2267 H 0.2342 0.2340 0.2340 C -0.1644 -0.1550 -0.1571 H 0.2193 0.2168 0.2146 C -0.3735 -0.2371 -0.2461 H 0.2315 0.2309 0.2305 C -0.3643 -0.2577 -0.2492 H 0.2176 0.2173 0.2168 C 0.5077 0.5809 0.5883 O -0.9279 -0.8426 -0.8385 H 0.2172 0.2171 0.2171 H 0.2238 0.2201 0.2192 H 0.2017 0.2013 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0316 0.0285 0.0746 0.1063 1 -> 3 0.1214 0.0528 0.0186 0.1336 0.0842 2 -> 3 -0.1969 -0.0867 -0.0225 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0897 0.1951 -0.0110 0.2150 -0.3431 1 -> 3 0.0874 -0.1165 -0.0124 0.1462 0.0299 2 -> 3 -0.1110 0.2202 0.0117 0.2468 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2780 1.1996 0.6685 -4.5058 -1.2519 0.4895 5.4023 1 -> 3 -0.9282 1.1612 0.7538 -1.9956 -0.4144 -0.5108 2.6820 2 -> 3 1.8703 -2.2764 -1.4457 4.0617 0.7806 1.1381 5.4011 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462125143 1.50 2 0.0214294320 1.42 3 0.0108616391 1.36 4 0.0028925699 1.31 5 0.0015045078 1.24 6 0.0004654384 1.20 7 0.0001949888 1.12 8 0.0000813426 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.22 sec ---------------------------- Energy calculation finished, energy: -7.613978548E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 88 Energy 2.3172E-06 Target: 1.0000E-06 converged? no Max step 1.2379E-02 Target: 1.8000E-03 converged? no RMS step 2.4713E-04 Target: 1.2000E-03 converged? yes Max grad 6.9913E-05 Target: 4.5000E-04 converged? yes RMS grad 3.1556E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.2870E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 88 is 3.236e-03 DFTD Energy: -0.2227644 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.49e-03 <<< >>> Purifying P... IDMP = 1.76e-05 <<< >>> Purifying P... IDMP = 6.13e-10 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3781460793 -757.1419005158 -757.1419005158 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1419005158 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7963801102 DISPERSION CONTRIBUTION TO ENERGY: -0.2227643897 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486882} ANGS QM DIPOLE MOMENT: {26.749075, 10.747200, -2.815963} (|D| = 28.964547) DEBYE MM DIPOLE MOMENT: {9.592053, 28.919091, -21.656750} (|D| = 37.380959) DEBYE TOT DIPOLE MOMENT: {36.341129, 39.666292, -24.472713} (|D| = 59.101658) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739534487 -761.3739534487 0.0007235152 2.36 2 -761.3739577172 -0.0000042685 0.0002710921 1.70 3 -761.3739582254 -0.0000005082 0.0001062359 1.59 4 -761.3739583200 -0.0000000946 0.0000246471 1.55 5 -761.3739583236 -0.0000000035 0.0000140928 1.41 6 -761.3739583244 -0.0000000009 0.0000072880 1.36 7 -761.3739583245 -0.0000000001 0.0000036660 1.30 8 -761.3739583245 0.0000000000 0.0000017013 1.28 9 -761.3739583245 0.0000000000 0.0000005878 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3739583246 Singlet state 1 energy: -761.43271601722404 Singlet state 1 weight: 0.33333333333333 0.97645455142819 X56 X57 -0.20041829156563 X57 X58 0.04955597138453 X56 A57 B58 0.04955597138453 X56 B57 A58 -0.02402582991318 X56 X58 Singlet state 2 energy: -761.39785066624245 Singlet state 2 weight: 0.33333333333333 -0.69442166251279 X56 A57 B58 -0.69442166251279 X56 B57 A58 0.13110482352619 X56 X58 0.06030330491337 A56 X57 B58 0.06030330491337 B56 X57 A58 -0.06018725271217 X57 X58 0.05842175455479 X56 X57 -0.04505580180656 A56 B57 X58 -0.04505580180656 B56 A57 X58 Singlet state 3 energy: -761.29130829048290 Singlet state 3 weight: 0.33333333333333 0.64734469423011 A56 B57 X58 0.64734469423011 B56 A57 X58 0.22946188312384 X56 X58 0.22500139944932 A56 X57 B58 0.22500139944932 B56 X57 A58 -0.08896938568926 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43271602 2 singlet -761.39785067 0.03486535 0.94873431 1306.83816130 3 singlet -761.29130829 0.14140773 3.84789939 322.21274056 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8802 8.2350 -2.0595 24.4041 2 10.6297 2.7061 4.1045 11.7116 3 11.4943 2.9006 5.0114 12.8704 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4211 0.6952 -0.6776 1.7210 0.0688 1 -> 3 -0.7662 -0.3390 -0.0541 0.8396 0.0664 2 -> 3 1.5098 0.6874 0.0754 1.6606 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5490 -0.5504 -0.5505 H 0.2074 0.2047 0.2048 C -0.3249 -0.3249 -0.3251 H 0.2457 0.2457 0.2457 H 0.1958 0.1956 0.1953 C 0.6917 0.6111 0.6125 N -0.8664 -0.8786 -0.8342 N -0.6885 -0.6949 -0.6979 C 0.8595 0.7124 0.6161 O -0.8876 -0.9392 -0.9247 C 0.1972 0.0949 0.3525 C 0.0042 -0.4157 -0.6234 H 0.2104 0.2185 0.2206 C -0.2860 0.1150 0.1044 C -0.2323 -0.2204 -0.2266 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1570 H 0.2194 0.2169 0.2147 C -0.3736 -0.2371 -0.2461 H 0.2315 0.2309 0.2305 C -0.3643 -0.2578 -0.2492 H 0.2176 0.2173 0.2168 C 0.5076 0.5808 0.5883 O -0.9280 -0.8426 -0.8386 H 0.2172 0.2171 0.2171 H 0.2238 0.2201 0.2191 H 0.2017 0.2014 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0315 0.0285 0.0745 0.1062 1 -> 3 0.1214 0.0527 0.0185 0.1336 0.0841 2 -> 3 -0.1970 -0.0865 -0.0224 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0898 0.1949 -0.0109 0.2149 -0.3430 1 -> 3 0.0873 -0.1165 -0.0126 0.1461 0.0299 2 -> 3 -0.1108 0.2201 0.0119 0.2468 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2755 1.2006 0.6676 -4.5051 -1.2496 0.4889 5.4001 1 -> 3 -0.9274 1.1613 0.7533 -1.9948 -0.4142 -0.5112 2.6810 2 -> 3 1.8698 -2.2777 -1.4457 4.0624 0.7807 1.1394 5.4023 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462073250 1.49 2 0.0214270829 1.42 3 0.0108589328 1.36 4 0.0028918485 1.30 5 0.0015040525 1.24 6 0.0004654380 1.20 7 0.0001950531 1.11 8 0.0000813539 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.99 sec ---------------------------- Energy calculation finished, energy: -7.613978507E+02 Converting Cartesians to HDLC Testing convergence in cycle 89 Energy 4.1436E-06 Target: 1.0000E-06 converged? no Max step 1.9778E-02 Target: 1.8000E-03 converged? no RMS step 3.9317E-04 Target: 1.2000E-03 converged? yes Max grad 9.1997E-05 Target: 4.5000E-04 converged? yes RMS grad 4.3985E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.5785E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 89 is 1.584e-03 **** resetting density **** DFTD Energy: -0.2227660 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.60e-14 <<< 1 0.3779175008 -757.1416976560 -757.1416976560 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1416976560 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7961772504 DISPERSION CONTRIBUTION TO ENERGY: -0.2227660198 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486882} ANGS QM DIPOLE MOMENT: {26.740263, 10.739507, -2.817178} (|D| = 28.953672) DEBYE MM DIPOLE MOMENT: {9.592476, 28.913638, -21.654627} (|D| = 37.375620) DEBYE TOT DIPOLE MOMENT: {36.332739, 39.653145, -24.471805} (|D| = 59.087301) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739594813 -761.3739594813 0.0003482471 2.36 2 -761.3739604966 -0.0000010153 0.0001307930 1.64 3 -761.3739606166 -0.0000001200 0.0000512219 1.52 4 -761.3739606384 -0.0000000218 0.0000174199 1.49 5 -761.3739606397 -0.0000000013 0.0000074177 1.38 6 -761.3739606400 -0.0000000003 0.0000040375 1.30 7 -761.3739606400 0.0000000001 0.0000019696 1.23 8 -761.3739606399 0.0000000000 0.0000008912 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3739606400 Singlet state 1 energy: -761.43270546802160 Singlet state 1 weight: 0.33333333333333 0.97644743467660 X56 X57 -0.20043180535571 X57 X58 0.04960615866083 X56 A57 B58 0.04960615866083 X56 B57 A58 -0.02402757185768 X56 X58 Singlet state 2 energy: -761.39785684094090 Singlet state 2 weight: 0.33333333333333 -0.69442297840120 X56 A57 B58 -0.69442297840120 X56 B57 A58 0.13108112860950 X56 X58 0.06027233514732 A56 X57 B58 0.06027233514732 B56 X57 A58 -0.06019628218779 X57 X58 0.05849405099252 X56 X57 -0.04505849919994 A56 B57 X58 -0.04505849919994 B56 A57 X58 Singlet state 3 energy: -761.29131961117662 Singlet state 3 weight: 0.33333333333333 0.64739075467702 A56 B57 X58 0.64739075467702 B56 A57 X58 0.22938003216623 X56 X58 0.22491741311447 A56 X57 B58 0.22491741311447 B56 X57 A58 -0.08893771666923 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43270547 2 singlet -761.39785684 0.03484863 0.94827923 1307.46531462 3 singlet -761.29131961 0.14138586 3.84730428 322.26258119 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8799 8.2320 -2.0588 24.4027 2 10.6298 2.7048 4.1062 11.7119 3 11.4948 2.8989 5.0133 12.8712 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4213 0.6951 -0.6778 1.7213 0.0688 1 -> 3 -0.7662 -0.3387 -0.0539 0.8395 0.0664 2 -> 3 1.5101 0.6870 0.0752 1.6607 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5490 -0.5504 -0.5505 H 0.2074 0.2047 0.2048 C -0.3249 -0.3249 -0.3251 H 0.2457 0.2457 0.2457 H 0.1959 0.1956 0.1953 C 0.6917 0.6112 0.6126 N -0.8665 -0.8787 -0.8343 N -0.6885 -0.6949 -0.6978 C 0.8595 0.7124 0.6161 O -0.8877 -0.9393 -0.9248 C 0.1973 0.0950 0.3526 C 0.0043 -0.4156 -0.6235 H 0.2104 0.2185 0.2207 C -0.2861 0.1149 0.1043 C -0.2322 -0.2203 -0.2265 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1570 H 0.2195 0.2169 0.2147 C -0.3736 -0.2371 -0.2462 H 0.2315 0.2309 0.2305 C -0.3643 -0.2578 -0.2493 H 0.2176 0.2173 0.2168 C 0.5076 0.5808 0.5882 O -0.9280 -0.8426 -0.8386 H 0.2172 0.2171 0.2171 H 0.2238 0.2201 0.2191 H 0.2017 0.2014 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0315 0.0285 0.0745 0.1062 1 -> 3 0.1213 0.0526 0.0185 0.1336 0.0841 2 -> 3 -0.1970 -0.0865 -0.0224 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0899 0.1949 -0.0108 0.2149 -0.3430 1 -> 3 0.0873 -0.1164 -0.0127 0.1460 0.0299 2 -> 3 -0.1108 0.2201 0.0120 0.2467 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2748 1.2013 0.6672 -4.5059 -1.2487 0.4889 5.4004 1 -> 3 -0.9271 1.1614 0.7532 -1.9947 -0.4141 -0.5115 2.6810 2 -> 3 1.8696 -2.2784 -1.4458 4.0629 0.7807 1.1402 5.4031 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462065016 1.50 2 0.0214239100 1.42 3 0.0108548525 1.36 4 0.0028918728 1.31 5 0.0015038871 1.24 6 0.0004652439 1.20 7 0.0001949542 1.11 8 0.0000812863 1.04 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.42 sec ---------------------------- Energy calculation finished, energy: -7.613978568E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 90 Energy 6.1747E-06 Target: 1.0000E-06 converged? no Max step 9.6535E-03 Target: 1.8000E-03 converged? no RMS step 1.9175E-04 Target: 1.2000E-03 converged? yes Max grad 6.9346E-05 Target: 4.5000E-04 converged? yes RMS grad 3.0811E-06 Target: 3.0000E-04 converged? yes Predicted step length 9.5894E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 90 is 5.310e-04 DFTD Energy: -0.2227663 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.13e-04 <<< >>> Purifying P... IDMP = 2.13e-08 <<< >>> Purifying P... IDMP = 2.78e-15 <<< 1 0.3778905333 -757.1416591602 -757.1416591602 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1416591602 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7961387546 DISPERSION CONTRIBUTION TO ENERGY: -0.2227662591 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486882} ANGS QM DIPOLE MOMENT: {26.740439, 10.738309, -2.817345} (|D| = 28.953408) DEBYE MM DIPOLE MOMENT: {9.590033, 28.909366, -21.655002} (|D| = 37.371905) DEBYE TOT DIPOLE MOMENT: {36.330472, 39.647675, -24.472347} (|D| = 59.082460) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739624964 -761.3739624964 0.0001175193 2.38 2 -761.3739626307 -0.0000001343 0.0000425998 1.59 3 -761.3739626467 -0.0000000160 0.0000213638 1.53 4 -761.3739626497 -0.0000000030 0.0000092401 1.46 5 -761.3739626499 -0.0000000002 0.0000039396 1.32 6 -761.3739626500 -0.0000000001 0.0000020736 1.23 7 -761.3739626500 0.0000000000 0.0000010097 1.16 8 -761.3739626500 -0.0000000001 0.0000004647 1.06 Canonicalizing Orbitals... State Averaged Energy: -761.3739626502 Singlet state 1 energy: -761.43270528603546 Singlet state 1 weight: 0.33333333333333 0.97644620828028 X56 X57 -0.20043097155310 X57 X58 0.04962184561755 X56 A57 B58 0.04962184561755 X56 B57 A58 -0.02403420243788 X56 X58 Singlet state 2 energy: -761.39785928295862 Singlet state 2 weight: 0.33333333333333 -0.69442032156758 X56 A57 B58 -0.69442032156758 X56 B57 A58 0.13109532690891 X56 X58 0.06026657110986 A56 X57 B58 0.06026657110986 B56 X57 A58 -0.06020661676369 X57 X58 0.05851691846289 X56 X57 -0.04506475127744 A56 B57 X58 -0.04506475127744 B56 A57 X58 Singlet state 3 energy: -761.29132338168642 Singlet state 3 weight: 0.33333333333333 0.64738615872465 A56 B57 X58 0.64738615872465 B56 A57 X58 0.22938111957311 X56 X58 0.22493105513337 A56 X57 B58 0.22493105513337 B56 X57 A58 -0.08893281943761 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43270529 2 singlet -761.39785928 0.03484600 0.94820783 1307.56377050 3 singlet -761.29132338 0.14138190 3.84719672 322.27159041 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8794 8.2308 -2.0587 24.4019 2 10.6298 2.7046 4.1066 11.7120 3 11.4949 2.8987 5.0138 12.8714 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4216 0.6952 -0.6780 1.7216 0.0689 1 -> 3 -0.7663 -0.3387 -0.0539 0.8395 0.0664 2 -> 3 1.5101 0.6869 0.0751 1.6607 0.1959 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5490 -0.5504 -0.5505 H 0.2074 0.2047 0.2048 C -0.3249 -0.3249 -0.3251 H 0.2457 0.2457 0.2457 H 0.1959 0.1956 0.1953 C 0.6917 0.6112 0.6126 N -0.8665 -0.8787 -0.8343 N -0.6885 -0.6949 -0.6978 C 0.8595 0.7124 0.6161 O -0.8878 -0.9393 -0.9248 C 0.1972 0.0949 0.3525 C 0.0043 -0.4155 -0.6235 H 0.2104 0.2185 0.2207 C -0.2861 0.1149 0.1043 C -0.2322 -0.2203 -0.2266 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1571 H 0.2195 0.2169 0.2148 C -0.3735 -0.2371 -0.2461 H 0.2315 0.2309 0.2305 C -0.3643 -0.2578 -0.2493 H 0.2176 0.2173 0.2168 C 0.5076 0.5808 0.5883 O -0.9279 -0.8426 -0.8385 H 0.2172 0.2171 0.2171 H 0.2238 0.2201 0.2191 H 0.2017 0.2014 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0612 -0.0315 0.0285 0.0745 0.1062 1 -> 3 0.1214 0.0526 0.0185 0.1336 0.0841 2 -> 3 -0.1970 -0.0865 -0.0224 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0899 0.1949 -0.0108 0.2149 -0.3431 1 -> 3 0.0873 -0.1164 -0.0127 0.1461 0.0299 2 -> 3 -0.1107 0.2201 0.0121 0.2467 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2750 1.2019 0.6674 -4.5069 -1.2486 0.4888 5.4015 1 -> 3 -0.9271 1.1617 0.7533 -1.9949 -0.4141 -0.5116 2.6813 2 -> 3 1.8692 -2.2785 -1.4457 4.0629 0.7805 1.1403 5.4030 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462070975 1.50 2 0.0214236548 1.43 3 0.0108547140 1.37 4 0.0028920248 1.31 5 0.0015039770 1.25 6 0.0004652417 1.20 7 0.0001949506 1.12 8 0.0000812861 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.22 sec ---------------------------- Energy calculation finished, energy: -7.613978593E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 91 Energy 2.4420E-06 Target: 1.0000E-06 converged? no Max step 3.1910E-03 Target: 1.8000E-03 converged? no RMS step 7.1313E-05 Target: 1.2000E-03 converged? yes Max grad 7.0646E-05 Target: 4.5000E-04 converged? yes RMS grad 2.9534E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.8346E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 91 is 2.074e-03 DFTD Energy: -0.2227710 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.99e-04 <<< >>> Purifying P... IDMP = 5.92e-07 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.3778017118 -757.1415095958 -757.1415095958 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1415095958 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7959891902 DISPERSION CONTRIBUTION TO ENERGY: -0.2227710448 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020980, 0.486882} ANGS QM DIPOLE MOMENT: {26.740581, 10.733655, -2.818852} (|D| = 28.951960) DEBYE MM DIPOLE MOMENT: {9.587486, 28.904351, -21.654760} (|D| = 37.367232) DEBYE TOT DIPOLE MOMENT: {36.328067, 39.638005, -24.473612} (|D| = 59.075017) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739597331 -761.3739597331 0.0004415022 2.37 2 -761.3739618419 -0.0000021088 0.0001889896 1.72 3 -761.3739621010 -0.0000002591 0.0000935227 1.75 4 -761.3739621504 -0.0000000494 0.0000370940 1.55 5 -761.3739621554 -0.0000000050 0.0000159276 1.45 6 -761.3739621559 -0.0000000006 0.0000084975 1.35 7 -761.3739621560 -0.0000000001 0.0000041424 1.29 8 -761.3739621561 -0.0000000001 0.0000018916 1.21 9 -761.3739621560 0.0000000001 0.0000006432 1.12 Canonicalizing Orbitals... State Averaged Energy: -761.3739621559 Singlet state 1 energy: -761.43270785694438 Singlet state 1 weight: 0.33333333333333 0.97644894737221 X56 X57 -0.20039250608543 X57 X58 0.04966550006612 X56 A57 B58 0.04966550006612 X56 B57 A58 -0.02405916071794 X56 X58 Singlet state 2 energy: -761.39786015821880 Singlet state 2 weight: 0.33333333333333 -0.69440862400328 X56 A57 B58 -0.69440862400328 X56 B57 A58 0.13115795663212 X56 X58 0.06028573735503 A56 X57 B58 0.06028573735503 B56 X57 A58 -0.06023620518429 X57 X58 0.05857777503078 X56 X57 -0.04506894625126 A56 B57 X58 -0.04506894625126 B56 A57 X58 Singlet state 3 energy: -761.29131845265385 Singlet state 3 weight: 0.33333333333333 0.64733429084816 A56 B57 X58 0.64733429084816 B56 A57 X58 0.22946925777756 X56 X58 0.22503046387631 A56 X57 B58 0.22503046387631 B56 X57 A58 -0.08895503034204 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43270786 2 singlet -761.39786016 0.03484770 0.94825397 1307.50014596 3 singlet -761.29131845 0.14138940 3.84740081 322.25449565 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8770 8.2263 -2.0591 24.3982 2 10.6294 2.7047 4.1078 11.7121 3 11.4932 2.8977 5.0153 12.8702 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4224 0.6951 -0.6787 1.7226 0.0689 1 -> 3 -0.7668 -0.3386 -0.0538 0.8399 0.0665 2 -> 3 1.5102 0.6862 0.0748 1.6604 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5490 -0.5504 -0.5505 H 0.2074 0.2047 0.2048 C -0.3249 -0.3248 -0.3251 H 0.2457 0.2457 0.2457 H 0.1959 0.1957 0.1953 C 0.6917 0.6112 0.6126 N -0.8665 -0.8786 -0.8342 N -0.6884 -0.6949 -0.6978 C 0.8595 0.7125 0.6161 O -0.8877 -0.9393 -0.9248 C 0.1971 0.0949 0.3524 C 0.0042 -0.4155 -0.6234 H 0.2104 0.2185 0.2207 C -0.2862 0.1147 0.1042 C -0.2323 -0.2204 -0.2266 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1571 H 0.2195 0.2170 0.2148 C -0.3735 -0.2370 -0.2461 H 0.2315 0.2310 0.2306 C -0.3643 -0.2579 -0.2493 H 0.2176 0.2173 0.2168 C 0.5076 0.5808 0.5883 O -0.9278 -0.8425 -0.8385 H 0.2172 0.2171 0.2171 H 0.2238 0.2201 0.2191 H 0.2017 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0315 0.0285 0.0746 0.1063 1 -> 3 0.1215 0.0526 0.0185 0.1336 0.0842 2 -> 3 -0.1970 -0.0864 -0.0223 0.2163 0.2928 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0900 0.1949 -0.0108 0.2150 -0.3433 1 -> 3 0.0873 -0.1165 -0.0128 0.1461 0.0299 2 -> 3 -0.1107 0.2201 0.0122 0.2467 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2751 1.2042 0.6676 -4.5106 -1.2478 0.4884 5.4049 1 -> 3 -0.9270 1.1627 0.7536 -1.9959 -0.4140 -0.5123 2.6827 2 -> 3 1.8677 -2.2790 -1.4454 4.0625 0.7796 1.1409 5.4023 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462055726 1.49 2 0.0214231327 1.42 3 0.0108548499 1.36 4 0.0028912506 1.31 5 0.0015035050 1.24 6 0.0004651512 1.20 7 0.0001949559 1.11 8 0.0000812623 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.81 sec ---------------------------- Energy calculation finished, energy: -7.613978602E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 92 Energy 8.7526E-07 Target: 1.0000E-06 converged? yes Max step 1.2617E-02 Target: 1.8000E-03 converged? no RMS step 2.8517E-04 Target: 1.2000E-03 converged? yes Max grad 1.8425E-04 Target: 4.5000E-04 converged? yes RMS grad 5.6185E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.5991E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 92 is 1.407e-03 DFTD Energy: -0.2227646 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.91e-04 <<< >>> Purifying P... IDMP = 1.45e-06 <<< >>> Purifying P... IDMP = 2.55e-15 <<< 1 0.3778188433 -757.1414813631 -757.1414813631 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1414813631 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7959609575 DISPERSION CONTRIBUTION TO ENERGY: -0.2227646103 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020980, 0.486881} ANGS QM DIPOLE MOMENT: {26.740742, 10.731776, -2.820767} (|D| = 28.951598) DEBYE MM DIPOLE MOMENT: {9.586289, 28.902471, -21.654674} (|D| = 37.365421) DEBYE TOT DIPOLE MOMENT: {36.327031, 39.634247, -24.475441} (|D| = 59.072616) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739622989 -761.3739622989 0.0003057364 2.31 2 -761.3739632965 -0.0000009976 0.0001299448 1.73 3 -761.3739634195 -0.0000001230 0.0000645384 1.50 4 -761.3739634434 -0.0000000239 0.0000219336 1.45 5 -761.3739634457 -0.0000000023 0.0000104272 1.37 6 -761.3739634461 -0.0000000003 0.0000062733 1.28 7 -761.3739634462 -0.0000000002 0.0000027629 1.25 8 -761.3739634463 -0.0000000001 0.0000010981 1.19 9 -761.3739634464 -0.0000000001 0.0000004426 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3739634464 Singlet state 1 energy: -761.43271921105202 Singlet state 1 weight: 0.33333333333333 0.97645214166025 X56 X57 -0.20040230410722 X57 X58 0.04961699299142 X56 A57 B58 0.04961699299142 X56 B57 A58 -0.02406816033613 X56 X58 Singlet state 2 energy: -761.39785455848266 Singlet state 2 weight: 0.33333333333333 -0.69440204964633 X56 A57 B58 -0.69440204964633 X56 B57 A58 0.13121367360528 X56 X58 0.06030351005652 A56 X57 B58 0.06030351005652 B56 X57 A58 -0.06024520251462 X57 X58 0.05851090558379 X56 X57 -0.04510278042668 A56 B57 X58 -0.04510278042668 B56 A57 X58 Singlet state 3 energy: -761.29131656975994 Singlet state 3 weight: 0.33333333333333 0.64726283054055 A56 B57 X58 0.64726283054055 B56 A57 X58 0.22958599218067 X56 X58 0.22516907254356 A56 X57 B58 0.22516907254356 B56 X57 A58 -0.08898928463820 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43271921 2 singlet -761.39785456 0.03486465 0.94871531 1306.86434002 3 singlet -761.29131657 0.14140264 3.84776101 322.22432872 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8772 8.2255 -2.0607 24.3982 2 10.6293 2.7053 4.1085 11.7124 3 11.4948 2.8985 5.0154 12.8719 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4228 0.6951 -0.6791 1.7229 0.0690 1 -> 3 -0.7671 -0.3385 -0.0537 0.8402 0.0665 2 -> 3 1.5101 0.6857 0.0746 1.6602 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5490 -0.5504 -0.5505 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2456 0.2456 0.2457 H 0.1959 0.1957 0.1953 C 0.6917 0.6112 0.6126 N -0.8664 -0.8785 -0.8342 N -0.6884 -0.6949 -0.6978 C 0.8595 0.7124 0.6161 O -0.8877 -0.9392 -0.9248 C 0.1970 0.0947 0.3523 C 0.0043 -0.4155 -0.6234 H 0.2104 0.2185 0.2207 C -0.2861 0.1147 0.1041 C -0.2323 -0.2204 -0.2267 H 0.2342 0.2340 0.2340 C -0.1644 -0.1551 -0.1572 H 0.2195 0.2170 0.2148 C -0.3735 -0.2369 -0.2460 H 0.2316 0.2310 0.2306 C -0.3643 -0.2578 -0.2493 H 0.2176 0.2173 0.2168 C 0.5076 0.5808 0.5882 O -0.9279 -0.8425 -0.8385 H 0.2171 0.2171 0.2171 H 0.2237 0.2200 0.2191 H 0.2017 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0315 0.0285 0.0746 0.1064 1 -> 3 0.1215 0.0526 0.0185 0.1337 0.0843 2 -> 3 -0.1971 -0.0863 -0.0223 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1949 -0.0107 0.2150 -0.3434 1 -> 3 0.0873 -0.1166 -0.0128 0.1462 0.0300 2 -> 3 -0.1106 0.2202 0.0123 0.2467 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2757 1.2056 0.6678 -4.5131 -1.2478 0.4879 5.4075 1 -> 3 -0.9270 1.1636 0.7538 -1.9963 -0.4140 -0.5124 2.6834 2 -> 3 1.8666 -2.2796 -1.4451 4.0614 0.7790 1.1408 5.4012 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462128817 1.48 2 0.0214294233 1.40 3 0.0108617646 1.34 4 0.0028925881 1.29 5 0.0015046809 1.22 6 0.0004655337 1.18 7 0.0001950613 1.10 8 0.0000813870 1.03 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.11 sec ---------------------------- Energy calculation finished, energy: -7.613978546E+02 Converting Cartesians to HDLC Testing convergence in cycle 93 Energy 5.5997E-06 Target: 1.0000E-06 converged? no Max step 8.6534E-03 Target: 1.8000E-03 converged? no RMS step 1.9329E-04 Target: 1.2000E-03 converged? yes Max grad 5.8876E-05 Target: 4.5000E-04 converged? yes RMS grad 3.3303E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.0634E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 93 is 2.171e-04 DFTD Energy: -0.2227645 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.33e-04 <<< >>> Purifying P... IDMP = 1.60e-06 <<< >>> Purifying P... IDMP = 5.28e-12 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3778383144 -757.1414901820 -757.1414901820 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1414901820 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7959697764 DISPERSION CONTRIBUTION TO ENERGY: -0.2227644839 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486881} ANGS QM DIPOLE MOMENT: {26.740810, 10.731501, -2.821108} (|D| = 28.951592) DEBYE MM DIPOLE MOMENT: {9.589114, 28.906302, -21.654084} (|D| = 37.368767) DEBYE TOT DIPOLE MOMENT: {36.329924, 39.637803, -24.475192} (|D| = 59.076678) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739754074 -761.3739754074 0.0000500283 2.37 2 -761.3739754381 -0.0000000307 0.0000202574 1.52 3 -761.3739754418 -0.0000000037 0.0000097010 1.49 4 -761.3739754425 -0.0000000007 0.0000034757 1.34 5 -761.3739754425 -0.0000000001 0.0000013858 1.26 6 -761.3739754425 0.0000000001 0.0000007779 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3739754424 Singlet state 1 energy: -761.43273325415134 Singlet state 1 weight: 0.33333333333333 0.97645330957684 X56 X57 -0.20039645797570 X57 X58 0.04961290311921 X56 A57 B58 0.04961290311921 X56 B57 A58 -0.02407049192242 X56 X58 Singlet state 2 energy: -761.39786569067223 Singlet state 2 weight: 0.33333333333333 -0.69440020802451 X56 A57 B58 -0.69440020802451 X56 B57 A58 0.13122203596505 X56 X58 0.06031984132924 A56 X57 B58 0.06031984132924 B56 X57 A58 -0.06024576134374 X57 X58 0.05850380571743 X56 X57 -0.04510136311100 A56 B57 X58 -0.04510136311100 B56 A57 X58 Singlet state 3 energy: -761.29132738251928 Singlet state 3 weight: 0.33333333333333 0.64724665008787 A56 B57 X58 0.64724665008787 B56 A57 X58 0.22963173873871 X56 X58 0.22518778268141 A56 X57 B58 0.22518778268141 B56 X57 A58 -0.08901072710118 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43273325 2 singlet -761.39786569 0.03486756 0.94879452 1306.75523678 3 singlet -761.29132738 0.14140587 3.84784891 322.21696768 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8770 8.2255 -2.0607 24.3980 2 10.6295 2.7056 4.1085 11.7126 3 11.4947 2.8984 5.0153 12.8717 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4228 0.6951 -0.6791 1.7230 0.0690 1 -> 3 -0.7672 -0.3384 -0.0537 0.8402 0.0666 2 -> 3 1.5101 0.6856 0.0746 1.6602 0.1958 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5490 -0.5504 -0.5505 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2456 0.2456 0.2456 H 0.1959 0.1957 0.1953 C 0.6917 0.6112 0.6126 N -0.8664 -0.8786 -0.8342 N -0.6885 -0.6949 -0.6978 C 0.8595 0.7124 0.6161 O -0.8876 -0.9392 -0.9247 C 0.1970 0.0947 0.3523 C 0.0042 -0.4155 -0.6234 H 0.2104 0.2185 0.2207 C -0.2861 0.1147 0.1041 C -0.2323 -0.2204 -0.2267 H 0.2342 0.2340 0.2340 C -0.1644 -0.1551 -0.1572 H 0.2195 0.2170 0.2148 C -0.3735 -0.2369 -0.2460 H 0.2316 0.2310 0.2306 C -0.3643 -0.2578 -0.2493 H 0.2176 0.2173 0.2168 C 0.5076 0.5808 0.5882 O -0.9278 -0.8425 -0.8384 H 0.2171 0.2171 0.2171 H 0.2237 0.2200 0.2191 H 0.2017 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0315 0.0285 0.0746 0.1064 1 -> 3 0.1215 0.0526 0.0185 0.1337 0.0843 2 -> 3 -0.1971 -0.0863 -0.0223 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1950 -0.0107 0.2150 -0.3434 1 -> 3 0.0873 -0.1166 -0.0128 0.1462 0.0300 2 -> 3 -0.1106 0.2202 0.0123 0.2467 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2755 1.2056 0.6677 -4.5132 -1.2476 0.4879 5.4075 1 -> 3 -0.9270 1.1637 0.7538 -1.9964 -0.4140 -0.5124 2.6835 2 -> 3 1.8666 -2.2796 -1.4451 4.0612 0.7791 1.1408 5.4010 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462117625 1.50 2 0.0214293563 1.42 3 0.0108619088 1.37 4 0.0028923618 1.31 5 0.0015045486 1.25 6 0.0004654943 1.20 7 0.0001950405 1.12 8 0.0000813674 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 59.40 sec ---------------------------- Energy calculation finished, energy: -7.613978657E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 94 Energy 1.1132E-05 Target: 1.0000E-06 converged? no Max step 1.3172E-03 Target: 1.8000E-03 converged? yes RMS step 3.0218E-05 Target: 1.2000E-03 converged? yes Max grad 4.0265E-05 Target: 4.5000E-04 converged? yes RMS grad 2.3214E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4286E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 94 is 1.405e-03 DFTD Energy: -0.2227635 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.22e-03 <<< >>> Purifying P... IDMP = 2.80e-06 <<< >>> Purifying P... IDMP = 1.61e-11 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3778796206 -757.1414689862 -757.1414689862 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1414689862 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7959485806 DISPERSION CONTRIBUTION TO ENERGY: -0.2227635321 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486881} ANGS QM DIPOLE MOMENT: {26.741308, 10.729556, -2.822778} (|D| = 28.951494) DEBYE MM DIPOLE MOMENT: {9.597449, 28.915137, -21.651226} (|D| = 37.376085) DEBYE TOT DIPOLE MOMENT: {36.338757, 39.644693, -24.474004} (|D| = 59.086240) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739800743 -761.3739800743 0.0003266202 2.37 2 -761.3739809900 -0.0000009157 0.0001233809 1.65 3 -761.3739811030 -0.0000001130 0.0000608400 1.54 4 -761.3739811252 -0.0000000222 0.0000156712 1.50 5 -761.3739811264 -0.0000000013 0.0000093553 1.41 6 -761.3739811266 -0.0000000002 0.0000047497 1.33 7 -761.3739811267 -0.0000000001 0.0000023608 1.26 8 -761.3739811267 0.0000000000 0.0000010201 1.20 9 -761.3739811266 0.0000000001 0.0000003125 1.12 Canonicalizing Orbitals... State Averaged Energy: -761.3739811267 Singlet state 1 energy: -761.43275019152816 Singlet state 1 weight: 0.33333333333333 0.97645968666374 X56 X57 -0.20037456975428 X57 X58 0.04957974351534 X56 A57 B58 0.04957974351534 X56 B57 A58 -0.02408084277156 X56 X58 Singlet state 2 energy: -761.39786607252950 Singlet state 2 weight: 0.33333333333333 -0.69439175440237 X56 A57 B58 -0.69439175440237 X56 B57 A58 0.13126934531777 X56 X58 0.06038424696953 A56 X57 B58 0.06038424696953 B56 X57 A58 -0.06024847852526 X57 X58 0.05845316700760 X56 X57 -0.04510751242236 A56 B57 X58 -0.04510751242236 B56 A57 X58 Singlet state 3 energy: -761.29132711603688 Singlet state 3 weight: 0.33333333333333 0.64716222560722 A56 B57 X58 0.64716222560722 B56 A57 X58 0.22982892926099 X56 X58 0.22531198666641 A56 X57 B58 0.22531198666641 B56 X57 A58 -0.08909561143966 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43275019 2 singlet -761.39786607 0.03488412 0.94924502 1306.13506885 3 singlet -761.29132712 0.14142308 3.84831705 322.17777058 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8769 8.2246 -2.0614 24.3977 2 10.6303 2.7062 4.1086 11.7135 3 11.4950 2.8982 5.0150 12.8719 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4229 0.6950 -0.6793 1.7231 0.0691 1 -> 3 -0.7675 -0.3383 -0.0537 0.8405 0.0666 2 -> 3 1.5102 0.6851 0.0744 1.6600 0.1957 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5489 -0.5503 -0.5504 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2456 0.2456 0.2456 H 0.1959 0.1957 0.1954 C 0.6917 0.6112 0.6126 N -0.8665 -0.8787 -0.8343 N -0.6885 -0.6949 -0.6979 C 0.8594 0.7124 0.6160 O -0.8876 -0.9391 -0.9247 C 0.1971 0.0948 0.3524 C 0.0042 -0.4155 -0.6233 H 0.2104 0.2185 0.2207 C -0.2862 0.1147 0.1040 C -0.2323 -0.2204 -0.2266 H 0.2342 0.2340 0.2340 C -0.1644 -0.1551 -0.1572 H 0.2195 0.2170 0.2148 C -0.3735 -0.2369 -0.2460 H 0.2316 0.2310 0.2306 C -0.3643 -0.2579 -0.2493 H 0.2176 0.2173 0.2168 C 0.5076 0.5808 0.5882 O -0.9278 -0.8425 -0.8384 H 0.2172 0.2171 0.2171 H 0.2237 0.2200 0.2191 H 0.2017 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0613 -0.0315 0.0286 0.0747 0.1065 1 -> 3 0.1216 0.0526 0.0185 0.1338 0.0843 2 -> 3 -0.1971 -0.0862 -0.0223 0.2163 0.2927 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1950 -0.0107 0.2151 -0.3435 1 -> 3 0.0873 -0.1167 -0.0129 0.1463 0.0300 2 -> 3 -0.1105 0.2202 0.0124 0.2467 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2751 1.2066 0.6674 -4.5145 -1.2469 0.4877 5.4084 1 -> 3 -0.9271 1.1643 0.7538 -1.9968 -0.4141 -0.5128 2.6842 2 -> 3 1.8660 -2.2799 -1.4446 4.0605 0.7789 1.1410 5.4003 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462121148 1.50 2 0.0214332974 1.42 3 0.0108663740 1.36 4 0.0028924452 1.30 5 0.0015047115 1.24 6 0.0004656472 1.20 7 0.0001950998 1.11 8 0.0000813997 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.59 sec ---------------------------- Energy calculation finished, energy: -7.613978661E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 95 Energy 3.8186E-07 Target: 1.0000E-06 converged? yes Max step 8.7318E-03 Target: 1.8000E-03 converged? no RMS step 1.8060E-04 Target: 1.2000E-03 converged? yes Max grad 4.2112E-05 Target: 4.5000E-04 converged? yes RMS grad 2.2131E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.2404E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 95 is 1.840e-03 DFTD Energy: -0.2227637 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.66e-03 <<< >>> Purifying P... IDMP = 4.89e-06 <<< >>> Purifying P... IDMP = 4.94e-11 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.3778387933 -757.1413509571 -757.1413509571 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1413509571 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7958305515 DISPERSION CONTRIBUTION TO ENERGY: -0.2227636850 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486881} ANGS QM DIPOLE MOMENT: {26.742098, 10.726102, -2.823724} (|D| = 28.951036) DEBYE MM DIPOLE MOMENT: {9.600964, 28.917654, -21.649325} (|D| = 37.377834) DEBYE TOT DIPOLE MOMENT: {36.343062, 39.643756, -24.473049} (|D| = 59.087864) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739796130 -761.3739796130 0.0004340654 2.36 2 -761.3739812178 -0.0000016048 0.0001648876 1.68 3 -761.3739814154 -0.0000001976 0.0000811997 1.83 4 -761.3739814541 -0.0000000386 0.0000235462 1.60 5 -761.3739814566 -0.0000000026 0.0000132631 1.42 6 -761.3739814572 -0.0000000005 0.0000069236 1.35 7 -761.3739814572 -0.0000000000 0.0000033867 1.29 8 -761.3739814572 0.0000000000 0.0000013684 1.23 9 -761.3739814572 0.0000000000 0.0000004005 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3739814573 Singlet state 1 energy: -761.43274376278782 Singlet state 1 weight: 0.33333333333333 0.97645483230339 X56 X57 -0.20036114610003 X57 X58 0.04963830747797 X56 A57 B58 0.04963830747797 X56 B57 A58 -0.02412160278376 X56 X58 Singlet state 2 energy: -761.39786267004274 Singlet state 2 weight: 0.33333333333333 -0.69436973426181 X56 A57 B58 -0.69436973426181 X56 B57 A58 0.13135989392804 X56 X58 0.06045691924830 A56 X57 B58 0.06045691924830 B56 X57 A58 -0.06029924089125 X57 X58 0.05852925807336 X56 X57 -0.04513408843049 A56 B57 X58 -0.04513408843049 B56 A57 X58 Singlet state 3 energy: -761.29133793909273 Singlet state 3 weight: 0.33333333333333 0.64706283866114 A56 B57 X58 0.64706283866114 B56 A57 X58 0.23009480152527 X56 X58 0.22543758975721 A56 X57 B58 0.22543758975721 B56 X57 A58 -0.08921136266878 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43274376 2 singlet -761.39786267 0.03488109 0.94916267 1306.24838800 3 singlet -761.29133794 0.14140582 3.84784760 322.21707692 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8742 8.2210 -2.0603 24.3938 2 10.6318 2.7068 4.1092 11.7153 3 11.4955 2.8974 5.0160 12.8725 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4241 0.6952 -0.6800 1.7244 0.0692 1 -> 3 -0.7682 -0.3383 -0.0536 0.8411 0.0667 2 -> 3 1.5102 0.6844 0.0742 1.6597 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5489 -0.5503 -0.5504 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2456 0.2456 0.2456 H 0.1960 0.1957 0.1954 C 0.6917 0.6112 0.6126 N -0.8666 -0.8788 -0.8343 N -0.6885 -0.6949 -0.6979 C 0.8594 0.7124 0.6160 O -0.8876 -0.9392 -0.9247 C 0.1972 0.0950 0.3525 C 0.0042 -0.4155 -0.6233 H 0.2104 0.2185 0.2207 C -0.2863 0.1146 0.1039 C -0.2323 -0.2204 -0.2266 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1571 H 0.2195 0.2170 0.2148 C -0.3735 -0.2369 -0.2460 H 0.2316 0.2310 0.2306 C -0.3643 -0.2579 -0.2494 H 0.2176 0.2173 0.2168 C 0.5076 0.5807 0.5882 O -0.9277 -0.8424 -0.8384 H 0.2172 0.2171 0.2171 H 0.2237 0.2200 0.2190 H 0.2017 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0316 0.0286 0.0747 0.1067 1 -> 3 0.1217 0.0525 0.0185 0.1338 0.0844 2 -> 3 -0.1971 -0.0861 -0.0222 0.2162 0.2926 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1950 -0.0106 0.2151 -0.3437 1 -> 3 0.0872 -0.1168 -0.0130 0.1463 0.0300 2 -> 3 -0.1103 0.2202 0.0125 0.2466 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2749 1.2083 0.6671 -4.5181 -1.2458 0.4879 5.4114 1 -> 3 -0.9276 1.1654 0.7541 -1.9982 -0.4144 -0.5135 2.6862 2 -> 3 1.8653 -2.2802 -1.4440 4.0601 0.7787 1.1415 5.3998 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462083334 1.50 2 0.0214312869 1.42 3 0.0108660711 1.36 4 0.0028926251 1.30 5 0.0015046588 1.24 6 0.0004655282 1.20 7 0.0001950201 1.11 8 0.0000813222 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.68 sec ---------------------------- Energy calculation finished, energy: -7.613978627E+02 Converting Cartesians to HDLC Testing convergence in cycle 96 Energy 3.4025E-06 Target: 1.0000E-06 converged? no Max step 1.1491E-02 Target: 1.8000E-03 converged? no RMS step 2.4098E-04 Target: 1.2000E-03 converged? yes Max grad 1.5294E-04 Target: 4.5000E-04 converged? yes RMS grad 4.1624E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.5272E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 96 is 1.442e-03 DFTD Energy: -0.2227623 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.96e-03 <<< >>> Purifying P... IDMP = 6.95e-06 <<< >>> Purifying P... IDMP = 9.95e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3778703238 -757.1413392359 -757.1413392359 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1413392359 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7958188303 DISPERSION CONTRIBUTION TO ENERGY: -0.2227623160 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020982, 0.486880} ANGS QM DIPOLE MOMENT: {26.742732, 10.724421, -2.825047} (|D| = 28.951129) DEBYE MM DIPOLE MOMENT: {9.604765, 28.919524, -21.646360} (|D| = 37.378540) DEBYE TOT DIPOLE MOMENT: {36.347498, 39.643945, -24.471407} (|D| = 59.090040) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739913263 -761.3739913263 0.0003399021 2.37 2 -761.3739922959 -0.0000009695 0.0001232326 1.66 3 -761.3739924150 -0.0000001192 0.0000621576 1.54 4 -761.3739924382 -0.0000000231 0.0000174415 1.50 5 -761.3739924396 -0.0000000014 0.0000102495 1.38 6 -761.3739924398 -0.0000000003 0.0000054481 1.32 7 -761.3739924399 -0.0000000000 0.0000026745 1.26 8 -761.3739924399 -0.0000000000 0.0000010230 1.20 9 -761.3739924399 -0.0000000000 0.0000003220 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3739924401 Singlet state 1 energy: -761.43276669082820 Singlet state 1 weight: 0.33333333333333 0.97646217466496 X56 X57 -0.20034016949568 X57 X58 0.04959761835429 X56 A57 B58 0.04959761835429 X56 B57 A58 -0.02413352493381 X56 X58 Singlet state 2 energy: -761.39786736835390 Singlet state 2 weight: 0.33333333333333 -0.69436048126466 X56 A57 B58 -0.69436048126466 X56 B57 A58 0.13141794083952 X56 X58 0.06051502762393 A56 X57 B58 0.06051502762393 B56 X57 A58 -0.06030370299077 X57 X58 0.05846986542402 X56 X57 -0.04514958497906 A56 B57 X58 -0.04514958497906 B56 A57 X58 Singlet state 3 energy: -761.29134326099256 Singlet state 3 weight: 0.33333333333333 0.64696794457086 A56 B57 X58 0.64696794457086 B56 A57 X58 0.23029637272316 X56 X58 0.22559029709061 A56 X57 B58 0.22559029709061 B56 X57 A58 -0.08929021393578 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43276669 2 singlet -761.39786737 0.03489932 0.94965873 1305.56606661 3 singlet -761.29134326 0.14142343 3.84832669 322.17696334 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8749 8.2199 -2.0615 24.3942 2 10.6328 2.7071 4.1090 11.7162 3 11.4967 2.8971 5.0154 12.8732 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4244 0.6952 -0.6803 1.7248 0.0692 1 -> 3 -0.7686 -0.3382 -0.0535 0.8414 0.0667 2 -> 3 1.5102 0.6839 0.0740 1.6594 0.1956 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5489 -0.5503 -0.5504 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2455 0.2456 0.2456 H 0.1960 0.1958 0.1954 C 0.6917 0.6113 0.6126 N -0.8666 -0.8788 -0.8344 N -0.6885 -0.6949 -0.6979 C 0.8594 0.7124 0.6160 O -0.8876 -0.9391 -0.9246 C 0.1972 0.0950 0.3525 C 0.0041 -0.4155 -0.6232 H 0.2104 0.2185 0.2207 C -0.2863 0.1145 0.1038 C -0.2323 -0.2205 -0.2267 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1571 H 0.2195 0.2170 0.2148 C -0.3734 -0.2368 -0.2459 H 0.2316 0.2310 0.2306 C -0.3643 -0.2579 -0.2494 H 0.2176 0.2173 0.2168 C 0.5076 0.5807 0.5882 O -0.9278 -0.8425 -0.8384 H 0.2171 0.2171 0.2171 H 0.2237 0.2200 0.2190 H 0.2018 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0614 -0.0316 0.0286 0.0748 0.1068 1 -> 3 0.1218 0.0525 0.0185 0.1339 0.0845 2 -> 3 -0.1971 -0.0861 -0.0222 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1951 -0.0106 0.2152 -0.3438 1 -> 3 0.0872 -0.1169 -0.0130 0.1464 0.0300 2 -> 3 -0.1102 0.2201 0.0126 0.2465 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2750 1.2096 0.6670 -4.5202 -1.2455 0.4875 5.4134 1 -> 3 -0.9278 1.1662 0.7542 -1.9989 -0.4145 -0.5139 2.6872 2 -> 3 1.8647 -2.2804 -1.4434 4.0595 0.7784 1.1418 5.3990 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462113930 1.49 2 0.0214376918 1.41 3 0.0108727577 1.36 4 0.0028932134 1.30 5 0.0015052364 1.24 6 0.0004658392 1.20 7 0.0001951372 1.11 8 0.0000814007 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.61 sec ---------------------------- Energy calculation finished, energy: -7.613978674E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 97 Energy 4.6983E-06 Target: 1.0000E-06 converged? no Max step 9.0270E-03 Target: 1.8000E-03 converged? no RMS step 1.8794E-04 Target: 1.2000E-03 converged? yes Max grad 3.7859E-05 Target: 4.5000E-04 converged? yes RMS grad 2.6014E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.6632E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 97 is 1.488e-03 DFTD Energy: -0.2227627 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.30e-03 <<< >>> Purifying P... IDMP = 9.46e-06 <<< >>> Purifying P... IDMP = 1.84e-10 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3778625214 -757.1412908113 -757.1412908113 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1412908113 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957704057 DISPERSION CONTRIBUTION TO ENERGY: -0.2227626780 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486880} ANGS QM DIPOLE MOMENT: {26.743406, 10.722246, -2.825602} (|D| = 28.950999) DEBYE MM DIPOLE MOMENT: {9.604350, 28.917621, -21.643320} (|D| = 37.375201) DEBYE TOT DIPOLE MOMENT: {36.347756, 39.639867, -24.468922} (|D| = 59.086433) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3739933305 -761.3739933305 0.0003572189 2.51 2 -761.3739943626 -0.0000010321 0.0001296510 1.65 3 -761.3739944901 -0.0000001276 0.0000650454 1.53 4 -761.3739945152 -0.0000000251 0.0000171233 1.50 5 -761.3739945165 -0.0000000013 0.0000109049 1.37 6 -761.3739945169 -0.0000000003 0.0000052359 1.32 7 -761.3739945169 0.0000000000 0.0000025392 1.24 8 -761.3739945169 -0.0000000000 0.0000010828 1.19 9 -761.3739945169 -0.0000000000 0.0000002968 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3739945170 Singlet state 1 energy: -761.43277573070986 Singlet state 1 weight: 0.33333333333333 0.97646610775887 X56 X57 -0.20032150113872 X57 X58 0.04958520778023 X56 A57 B58 0.04958520778023 X56 B57 A58 -0.02415160410819 X56 X58 Singlet state 2 energy: -761.39786403633389 Singlet state 2 weight: 0.33333333333333 -0.69434855207856 X56 A57 B58 -0.69434855207856 X56 B57 A58 0.13147889565243 X56 X58 0.06057393415659 A56 X57 B58 0.06057393415659 B56 X57 A58 -0.06031897068050 X57 X58 0.05844937067948 X56 X57 -0.04516838659745 A56 B57 X58 -0.04516838659745 B56 A57 X58 Singlet state 3 energy: -761.29134378388335 Singlet state 3 weight: 0.33333333333333 0.64687541212380 A56 B57 X58 0.64687541212380 B56 A57 X58 0.23050036892506 X56 X58 0.22573381807530 A56 X57 B58 0.22573381807530 B56 X57 A58 -0.08937392394609 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43277573 2 singlet -761.39786404 0.03491169 0.94999538 1305.10340401 3 singlet -761.29134378 0.14143195 3.84855845 322.15756194 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8751 8.2180 -2.0620 24.3937 2 10.6338 2.7069 4.1093 11.7171 3 11.4975 2.8962 5.0155 12.8739 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4249 0.6953 -0.6806 1.7254 0.0693 1 -> 3 -0.7691 -0.3381 -0.0535 0.8418 0.0668 2 -> 3 1.5101 0.6833 0.0738 1.6592 0.1955 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5489 -0.5503 -0.5504 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2455 0.2455 0.2455 H 0.1960 0.1958 0.1954 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8344 N -0.6885 -0.6949 -0.6979 C 0.8593 0.7124 0.6159 O -0.8876 -0.9391 -0.9246 C 0.1973 0.0951 0.3526 C 0.0041 -0.4155 -0.6231 H 0.2104 0.2185 0.2207 C -0.2863 0.1144 0.1037 C -0.2323 -0.2205 -0.2267 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1570 H 0.2195 0.2170 0.2148 C -0.3733 -0.2367 -0.2458 H 0.2316 0.2310 0.2306 C -0.3643 -0.2579 -0.2494 H 0.2176 0.2173 0.2168 C 0.5076 0.5807 0.5882 O -0.9278 -0.8425 -0.8384 H 0.2171 0.2171 0.2170 H 0.2237 0.2200 0.2190 H 0.2018 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0316 0.0287 0.0748 0.1069 1 -> 3 0.1219 0.0525 0.0185 0.1340 0.0846 2 -> 3 -0.1971 -0.0860 -0.0222 0.2162 0.2924 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1951 -0.0105 0.2152 -0.3439 1 -> 3 0.0872 -0.1169 -0.0131 0.1464 0.0300 2 -> 3 -0.1101 0.2201 0.0127 0.2464 0.0234 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2750 1.2111 0.6669 -4.5228 -1.2449 0.4873 5.4157 1 -> 3 -0.9281 1.1670 0.7544 -1.9999 -0.4147 -0.5145 2.6886 2 -> 3 1.8642 -2.2805 -1.4429 4.0591 0.7782 1.1422 5.3985 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462133667 1.52 2 0.0214426332 1.45 3 0.0108779768 1.38 4 0.0028935538 1.33 5 0.0015055696 1.26 6 0.0004660577 1.22 7 0.0001952136 1.15 8 0.0000814464 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.22 sec ---------------------------- Energy calculation finished, energy: -7.613978640E+02 Converting Cartesians to HDLC Testing convergence in cycle 98 Energy 3.3320E-06 Target: 1.0000E-06 converged? no Max step 9.3809E-03 Target: 1.8000E-03 converged? no RMS step 1.9805E-04 Target: 1.2000E-03 converged? yes Max grad 3.9809E-05 Target: 4.5000E-04 converged? yes RMS grad 2.1651E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2041E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 98 is 1.180e-03 DFTD Energy: -0.2227604 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.55e-03 <<< >>> Purifying P... IDMP = 1.18e-05 <<< >>> Purifying P... IDMP = 2.87e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3779138104 -757.1412701962 -757.1412701962 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1412701962 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957497906 DISPERSION CONTRIBUTION TO ENERGY: -0.2227603992 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486880} ANGS QM DIPOLE MOMENT: {26.743975, 10.721337, -2.825983} (|D| = 28.951225) DEBYE MM DIPOLE MOMENT: {9.602206, 28.914056, -21.643211} (|D| = 37.371828) DEBYE TOT DIPOLE MOMENT: {36.346181, 39.635393, -24.469193} (|D| = 59.082575) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740022387 -761.3740022387 0.0002868622 2.41 2 -761.3740029569 -0.0000007182 0.0001070600 1.68 3 -761.3740030459 -0.0000000890 0.0000548688 1.56 4 -761.3740030632 -0.0000000173 0.0000169439 1.51 5 -761.3740030646 -0.0000000014 0.0000088302 1.42 6 -761.3740030648 -0.0000000002 0.0000050770 1.33 7 -761.3740030649 -0.0000000001 0.0000024334 1.29 8 -761.3740030650 -0.0000000001 0.0000009597 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3740030651 Singlet state 1 energy: -761.43279293583714 Singlet state 1 weight: 0.33333333333333 0.97647117259444 X56 X57 -0.20031013404143 X57 X58 0.04955261712486 X56 A57 B58 0.04955261712486 X56 B57 A58 -0.02416704760996 X56 X58 Singlet state 2 energy: -761.39786593594135 Singlet state 2 weight: 0.33333333333333 -0.69433803785518 X56 A57 B58 -0.69433803785518 X56 B57 A58 0.13154480585536 X56 X58 0.06061954777358 A56 X57 B58 0.06061954777358 B56 X57 A58 -0.06033111117024 X57 X58 0.05840291645755 X56 X57 -0.04519479868855 A56 B57 X58 -0.04519479868855 B56 A57 X58 Singlet state 3 energy: -761.29135032360500 Singlet state 3 weight: 0.33333333333333 0.64678279596266 A56 B57 X58 0.64678279596266 B56 A57 X58 0.23068841691003 X56 X58 0.22588868759284 A56 X57 B58 0.22588868759284 B56 X57 A58 -0.08944177157761 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43279294 2 singlet -761.39786594 0.03492700 0.95041187 1304.53148870 3 singlet -761.29135032 0.14144261 3.84884867 322.13326982 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8755 8.2172 -2.0627 24.3939 2 10.6347 2.7070 4.1090 11.7179 3 11.4992 2.8961 5.0148 12.8751 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4254 0.6954 -0.6809 1.7260 0.0694 1 -> 3 -0.7695 -0.3380 -0.0534 0.8422 0.0669 2 -> 3 1.5101 0.6828 0.0737 1.6589 0.1954 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2455 0.2455 0.2455 H 0.1960 0.1958 0.1954 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8344 N -0.6885 -0.6950 -0.6979 C 0.8593 0.7124 0.6159 O -0.8875 -0.9391 -0.9246 C 0.1973 0.0951 0.3526 C 0.0041 -0.4155 -0.6231 H 0.2104 0.2185 0.2207 C -0.2863 0.1144 0.1036 C -0.2324 -0.2206 -0.2268 H 0.2342 0.2340 0.2340 C -0.1643 -0.1550 -0.1571 H 0.2195 0.2170 0.2148 C -0.3732 -0.2366 -0.2457 H 0.2316 0.2310 0.2306 C -0.3643 -0.2579 -0.2494 H 0.2176 0.2173 0.2168 C 0.5075 0.5807 0.5882 O -0.9279 -0.8425 -0.8385 H 0.2171 0.2170 0.2170 H 0.2237 0.2200 0.2190 H 0.2018 0.2014 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0316 0.0287 0.0749 0.1070 1 -> 3 0.1219 0.0525 0.0185 0.1340 0.0847 2 -> 3 -0.1971 -0.0859 -0.0222 0.2161 0.2924 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0902 0.1952 -0.0105 0.2153 -0.3441 1 -> 3 0.0872 -0.1170 -0.0132 0.1465 0.0300 2 -> 3 -0.1100 0.2201 0.0128 0.2464 0.0234 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2756 1.2123 0.6669 -4.5253 -1.2449 0.4871 5.4183 1 -> 3 -0.9285 1.1677 0.7545 -2.0007 -0.4149 -0.5149 2.6898 2 -> 3 1.8637 -2.2805 -1.4423 4.0584 0.7781 1.1424 5.3977 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462178819 1.52 2 0.0214489783 1.44 3 0.0108846354 1.38 4 0.0028946066 1.37 5 0.0015063963 1.31 6 0.0004664000 1.23 7 0.0001953311 1.15 8 0.0000815311 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.87 sec ---------------------------- Energy calculation finished, energy: -7.613978659E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 99 Energy 1.8996E-06 Target: 1.0000E-06 converged? no Max step 7.5203E-03 Target: 1.8000E-03 converged? no RMS step 1.6391E-04 Target: 1.2000E-03 converged? yes Max grad 1.2828E-04 Target: 4.5000E-04 converged? yes RMS grad 2.9289E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8903E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 99 is 9.718e-04 **** resetting density **** DFTD Energy: -0.2227615 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.31e-14 <<< 1 0.3776976314 -757.1416606092 -757.1416606092 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1416606092 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7961402037 DISPERSION CONTRIBUTION TO ENERGY: -0.2227614782 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486880} ANGS QM DIPOLE MOMENT: {26.748363, 10.720600, -2.830532} (|D| = 28.955451) DEBYE MM DIPOLE MOMENT: {9.599739, 28.913144, -21.642866} (|D| = 37.370289) DEBYE TOT DIPOLE MOMENT: {36.348102, 39.633744, -24.473398} (|D| = 59.084392) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740054323 -761.3740054323 0.0002411963 2.39 2 -761.3740059577 -0.0000005253 0.0000967491 1.65 3 -761.3740060232 -0.0000000656 0.0000481343 1.52 4 -761.3740060362 -0.0000000130 0.0000140427 1.48 5 -761.3740060371 -0.0000000009 0.0000073126 1.37 6 -761.3740060373 -0.0000000002 0.0000038671 1.31 7 -761.3740060372 0.0000000001 0.0000018697 1.25 8 -761.3740060372 0.0000000000 0.0000008044 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3740060373 Singlet state 1 energy: -761.43280020730310 Singlet state 1 weight: 0.33333333333333 0.97647387134837 X56 X57 -0.20028933084859 X57 X58 0.04955710086049 X56 A57 B58 0.04955710086049 X56 B57 A58 -0.02418342343025 X56 X58 Singlet state 2 energy: -761.39786607501139 Singlet state 2 weight: 0.33333333333333 -0.69432799538641 X56 A57 B58 -0.69432799538641 X56 B57 A58 0.13159288257304 X56 X58 0.06066737464830 A56 X57 B58 0.06066737464830 B56 X57 A58 -0.06034614388879 X57 X58 0.05840631016831 X56 X57 -0.04520269935713 A56 B57 X58 -0.04520269935713 B56 A57 X58 Singlet state 3 energy: -761.29135182957248 Singlet state 3 weight: 0.33333333333333 0.64671591554547 A56 B57 X58 0.64671591554547 B56 A57 X58 0.23084321207106 X56 X58 0.22598736348551 A56 X57 B58 0.22598736348551 B56 X57 A58 -0.08950671368788 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43280021 2 singlet -761.39786608 0.03493413 0.95060595 1304.26514646 3 singlet -761.29135183 0.14144838 3.84900556 322.12013952 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8744 8.2158 -2.0618 24.3924 2 10.6353 2.7067 4.1095 11.7185 3 11.4992 2.8952 5.0154 12.8750 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4258 0.6955 -0.6812 1.7264 0.0694 1 -> 3 -0.7699 -0.3380 -0.0534 0.8425 0.0669 2 -> 3 1.5100 0.6825 0.0735 1.6587 0.1954 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2074 0.2047 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2455 0.2455 0.2455 H 0.1960 0.1958 0.1954 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8344 N -0.6885 -0.6950 -0.6979 C 0.8593 0.7123 0.6159 O -0.8875 -0.9391 -0.9246 C 0.1973 0.0952 0.3527 C 0.0041 -0.4155 -0.6230 H 0.2104 0.2185 0.2207 C -0.2864 0.1144 0.1036 C -0.2325 -0.2207 -0.2269 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2195 0.2170 0.2148 C -0.3732 -0.2366 -0.2457 H 0.2316 0.2310 0.2306 C -0.3642 -0.2579 -0.2494 H 0.2176 0.2173 0.2168 C 0.5075 0.5807 0.5881 O -0.9278 -0.8425 -0.8385 H 0.2171 0.2170 0.2170 H 0.2236 0.2199 0.2190 H 0.2018 0.2015 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0287 0.0749 0.1071 1 -> 3 0.1220 0.0525 0.0185 0.1341 0.0848 2 -> 3 -0.1971 -0.0859 -0.0221 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0902 0.1953 -0.0104 0.2153 -0.3442 1 -> 3 0.0872 -0.1170 -0.0132 0.1465 0.0300 2 -> 3 -0.1100 0.2200 0.0129 0.2463 0.0234 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2754 1.2131 0.6666 -4.5269 -1.2443 0.4871 5.4196 1 -> 3 -0.9288 1.1682 0.7547 -2.0014 -0.4152 -0.5153 2.6908 2 -> 3 1.8636 -2.2803 -1.4420 4.0580 0.7782 1.1428 5.3973 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462172968 1.51 2 0.0214504721 1.52 3 0.0108866455 1.37 4 0.0028942721 1.33 5 0.0015061760 1.25 6 0.0004663757 1.20 7 0.0001952967 1.12 8 0.0000814985 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.02 sec ---------------------------- Energy calculation finished, energy: -7.613978661E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 100 Energy 1.3907E-07 Target: 1.0000E-06 converged? yes Max step 6.2850E-03 Target: 1.8000E-03 converged? no RMS step 1.4057E-04 Target: 1.2000E-03 converged? yes Max grad 5.4890E-05 Target: 4.5000E-04 converged? yes RMS grad 2.5701E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2156E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 100 is 1.115e-03 DFTD Energy: -0.2227600 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.82e-04 <<< >>> Purifying P... IDMP = 1.47e-07 <<< >>> Purifying P... IDMP = 4.31e-14 <<< 1 0.3777599537 -757.1416665286 -757.1416665286 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1416665286 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7961461230 DISPERSION CONTRIBUTION TO ENERGY: -0.2227600079 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486879} ANGS QM DIPOLE MOMENT: {26.749070, 10.719693, -2.830379} (|D| = 28.955753) DEBYE MM DIPOLE MOMENT: {9.599171, 28.914218, -21.644598} (|D| = 37.371978) DEBYE TOT DIPOLE MOMENT: {36.348241, 39.633911, -24.474977} (|D| = 59.085244) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740142815 -761.3740142815 0.0002771806 2.42 2 -761.3740149966 -0.0000007151 0.0001105270 1.67 3 -761.3740150864 -0.0000000898 0.0000542616 1.54 4 -761.3740151041 -0.0000000177 0.0000150303 1.50 5 -761.3740151054 -0.0000000013 0.0000070752 1.38 6 -761.3740151055 -0.0000000001 0.0000038913 1.32 7 -761.3740151056 -0.0000000001 0.0000018495 1.27 8 -761.3740151057 -0.0000000000 0.0000007614 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3740151058 Singlet state 1 energy: -761.43282319078605 Singlet state 1 weight: 0.33333333333333 0.97648133850317 X56 X57 -0.20027754476392 X57 X58 0.04949890385867 X56 A57 B58 0.04949890385867 X56 B57 A58 -0.02418821118875 X56 X58 Singlet state 2 energy: -761.39786761788969 Singlet state 2 weight: 0.33333333333333 -0.69432167847247 X56 A57 B58 -0.69432167847247 X56 B57 A58 0.13163708031620 X56 X58 0.06072038839883 A56 X57 B58 0.06072038839883 B56 X57 A58 -0.06034199117225 X57 X58 0.05832269228385 X56 X57 -0.04522095323906 A56 B57 X58 -0.04522095323906 B56 A57 X58 Singlet state 3 energy: -761.29135450859667 Singlet state 3 weight: 0.33333333333333 0.64662846345804 A56 B57 X58 0.64662846345804 B56 A57 X58 0.23101773325407 X56 X58 0.22613349518781 A56 X57 B58 0.22613349518781 B56 X57 A58 -0.08957699005837 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282319 2 singlet -761.39786762 0.03495557 0.95118938 1303.46515290 3 singlet -761.29135451 0.14146868 3.84955807 322.07390685 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8754 8.2159 -2.0621 24.3934 2 10.6357 2.7066 4.1100 11.7191 3 11.5004 2.8949 5.0152 12.8760 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4259 0.6955 -0.6812 1.7266 0.0695 1 -> 3 -0.7702 -0.3380 -0.0533 0.8428 0.0670 2 -> 3 1.5100 0.6821 0.0734 1.6585 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2073 0.2047 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2455 0.2455 0.2455 H 0.1960 0.1958 0.1955 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8343 N -0.6886 -0.6950 -0.6979 C 0.8593 0.7123 0.6159 O -0.8875 -0.9390 -0.9245 C 0.1974 0.0953 0.3527 C 0.0040 -0.4156 -0.6230 H 0.2104 0.2185 0.2207 C -0.2863 0.1144 0.1036 C -0.2326 -0.2208 -0.2270 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2195 0.2170 0.2148 C -0.3731 -0.2365 -0.2456 H 0.2316 0.2310 0.2306 C -0.3642 -0.2579 -0.2494 H 0.2176 0.2173 0.2168 C 0.5075 0.5806 0.5881 O -0.9279 -0.8425 -0.8385 H 0.2171 0.2170 0.2170 H 0.2236 0.2199 0.2189 H 0.2018 0.2015 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0287 0.0750 0.1072 1 -> 3 0.1221 0.0525 0.0185 0.1342 0.0848 2 -> 3 -0.1971 -0.0858 -0.0221 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1953 -0.0104 0.2154 -0.3442 1 -> 3 0.0872 -0.1170 -0.0133 0.1465 0.0301 2 -> 3 -0.1099 0.2199 0.0130 0.2462 0.0234 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2753 1.2139 0.6664 -4.5282 -1.2441 0.4868 5.4207 1 -> 3 -0.9292 1.1686 0.7548 -2.0020 -0.4155 -0.5157 2.6917 2 -> 3 1.8635 -2.2801 -1.4416 4.0575 0.7784 1.1430 5.3968 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462222075 1.50 2 0.0214582080 1.43 3 0.0108942997 1.37 4 0.0028949449 1.32 5 0.0015067671 1.25 6 0.0004667662 1.21 7 0.0001954591 1.13 8 0.0000816107 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.50 sec ---------------------------- Energy calculation finished, energy: -7.613978676E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 101 Energy 1.5429E-06 Target: 1.0000E-06 converged? no Max step 7.2518E-03 Target: 1.8000E-03 converged? no RMS step 1.6477E-04 Target: 1.2000E-03 converged? yes Max grad 5.4686E-05 Target: 4.5000E-04 converged? yes RMS grad 2.6658E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2270E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 101 is 1.112e-03 DFTD Energy: -0.2227597 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.72e-04 <<< >>> Purifying P... IDMP = 5.32e-07 <<< >>> Purifying P... IDMP = 2.66e-15 <<< 1 0.3777568007 -757.1415919419 -757.1415919419 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1415919419 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7960715363 DISPERSION CONTRIBUTION TO ENERGY: -0.2227597437 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486880} ANGS QM DIPOLE MOMENT: {26.749543, 10.717755, -2.829886} (|D| = 28.955424) DEBYE MM DIPOLE MOMENT: {9.603722, 28.917496, -21.647926} (|D| = 37.377610) DEBYE TOT DIPOLE MOMENT: {36.353265, 39.635252, -24.477811} (|D| = 59.090408) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740182421 -761.3740182421 0.0002787048 2.42 2 -761.3740189563 -0.0000007141 0.0001080235 1.69 3 -761.3740190448 -0.0000000885 0.0000519945 1.56 4 -761.3740190618 -0.0000000171 0.0000160133 1.51 5 -761.3740190632 -0.0000000013 0.0000064051 1.41 6 -761.3740190633 -0.0000000001 0.0000034487 1.33 7 -761.3740190633 0.0000000001 0.0000017568 1.30 8 -761.3740190632 0.0000000001 0.0000007542 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3740190635 Singlet state 1 energy: -761.43282631473016 Singlet state 1 weight: 0.33333333333333 0.97648075476529 X56 X57 -0.20026126665555 X57 X58 0.04952527157098 X56 A57 B58 0.04952527157098 X56 B57 A58 -0.02420748344443 X56 X58 Singlet state 2 energy: -761.39787026242379 Singlet state 2 weight: 0.33333333333333 -0.69431099353031 X56 A57 B58 -0.69431099353031 X56 B57 A58 0.13167995273552 X56 X58 0.06076588113659 A56 X57 B58 0.06076588113659 B56 X57 A58 -0.06036292021766 X57 X58 0.05835574119325 X56 X57 -0.04522620526559 A56 B57 X58 -0.04522620526559 B56 A57 X58 Singlet state 3 energy: -761.29136061321469 Singlet state 3 weight: 0.33333333333333 0.64657749579398 A56 B57 X58 0.64657749579398 B56 A57 X58 0.23116336638914 X56 X58 0.22619099139953 A56 X57 B58 0.22619099139953 B56 X57 A58 -0.08964281260674 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282631 2 singlet -761.39787026 0.03495605 0.95120242 1303.44727633 3 singlet -761.29136061 0.14146570 3.84947696 322.08069293 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8731 8.2143 -2.0603 24.3906 2 10.6363 2.7064 4.1110 11.7199 3 11.4998 2.8939 5.0164 12.8757 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4263 0.6957 -0.6815 1.7271 0.0695 1 -> 3 -0.7705 -0.3379 -0.0533 0.8430 0.0670 2 -> 3 1.5100 0.6817 0.0733 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2073 0.2046 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2455 0.2455 0.2455 H 0.1960 0.1958 0.1955 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8343 N -0.6886 -0.6950 -0.6979 C 0.8593 0.7123 0.6158 O -0.8874 -0.9390 -0.9245 C 0.1974 0.0953 0.3527 C 0.0040 -0.4156 -0.6230 H 0.2104 0.2185 0.2207 C -0.2864 0.1143 0.1035 C -0.2326 -0.2209 -0.2270 H 0.2342 0.2340 0.2340 C -0.1642 -0.1549 -0.1570 H 0.2195 0.2170 0.2148 C -0.3731 -0.2365 -0.2456 H 0.2316 0.2311 0.2306 C -0.3642 -0.2579 -0.2494 H 0.2176 0.2173 0.2168 C 0.5074 0.5806 0.5880 O -0.9277 -0.8425 -0.8384 H 0.2171 0.2171 0.2170 H 0.2236 0.2199 0.2189 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0287 0.0750 0.1073 1 -> 3 0.1221 0.0525 0.0185 0.1342 0.0849 2 -> 3 -0.1971 -0.0858 -0.0221 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1954 -0.0103 0.2154 -0.3442 1 -> 3 0.0872 -0.1170 -0.0133 0.1465 0.0301 2 -> 3 -0.1099 0.2199 0.0131 0.2461 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2750 1.2145 0.6660 -4.5293 -1.2434 0.4869 5.4214 1 -> 3 -0.9295 1.1690 0.7549 -2.0025 -0.4157 -0.5160 2.6924 2 -> 3 1.8634 -2.2800 -1.4413 4.0570 0.7786 1.1432 5.3963 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462180603 1.52 2 0.0214555852 1.53 3 0.0108924957 1.38 4 0.0028941331 1.34 5 0.0015061037 1.27 6 0.0004664756 1.23 7 0.0001953134 1.14 8 0.0000814894 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.53 sec ---------------------------- Energy calculation finished, energy: -7.613978703E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 102 Energy 2.6445E-06 Target: 1.0000E-06 converged? no Max step 7.2491E-03 Target: 1.8000E-03 converged? no RMS step 1.6561E-04 Target: 1.2000E-03 converged? yes Max grad 9.6681E-05 Target: 4.5000E-04 converged? yes RMS grad 2.9009E-06 Target: 3.0000E-04 converged? yes Predicted step length 6.1664E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 102 is 3.223e-04 DFTD Energy: -0.2227588 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.14e-04 <<< >>> Purifying P... IDMP = 6.52e-07 <<< >>> Purifying P... IDMP = 8.61e-13 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3777526069 -757.1416123530 -757.1416123530 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1416123530 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7960919474 DISPERSION CONTRIBUTION TO ENERGY: -0.2227587702 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486880} ANGS QM DIPOLE MOMENT: {26.750020, 10.717199, -2.830203} (|D| = 28.955690) DEBYE MM DIPOLE MOMENT: {9.606985, 28.919071, -21.648700} (|D| = 37.380116) DEBYE TOT DIPOLE MOMENT: {36.357005, 39.636270, -24.478903} (|D| = 59.093844) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740204495 -761.3740204495 0.0000763207 2.40 2 -761.3740205021 -0.0000000527 0.0000298847 1.55 3 -761.3740205083 -0.0000000062 0.0000116420 1.44 4 -761.3740205095 -0.0000000012 0.0000047366 1.38 5 -761.3740205097 -0.0000000002 0.0000014577 1.29 6 -761.3740205097 -0.0000000000 0.0000014023 1.21 7 -761.3740205098 -0.0000000001 0.0000006492 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3740205096 Singlet state 1 energy: -761.43283273466454 Singlet state 1 weight: 0.33333333333333 0.97648435868519 X56 X57 -0.20025764450522 X57 X58 0.04949661897106 X56 A57 B58 0.04949661897106 X56 B57 A58 -0.02420065390763 X56 X58 Singlet state 2 energy: -761.39787065627888 Singlet state 2 weight: 0.33333333333333 -0.69431375292906 X56 A57 B58 -0.69431375292906 X56 B57 A58 0.13167365708673 X56 X58 0.06076888771965 A56 X57 B58 0.06076888771965 B56 X57 A58 -0.06035053964924 X57 X58 0.05831595325592 X56 X57 -0.04522288992898 A56 B57 X58 -0.04522288992898 B56 A57 X58 Singlet state 3 energy: -761.29135813799610 Singlet state 3 weight: 0.33333333333333 0.64657277353778 A56 B57 X58 0.64657277353778 B56 A57 X58 0.23116673121663 X56 X58 0.22620273530969 A56 X57 B58 0.22620273530969 B56 X57 A58 -0.08964264792926 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43283273 2 singlet -761.39787066 0.03496208 0.95136640 1303.22261358 3 singlet -761.29135814 0.14147460 3.84971901 322.06044225 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8742 8.2144 -2.0609 24.3916 2 10.6364 2.7063 4.1114 11.7201 3 11.5001 2.8937 5.0164 12.8760 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4261 0.6956 -0.6814 1.7268 0.0695 1 -> 3 -0.7705 -0.3379 -0.0533 0.8430 0.0670 2 -> 3 1.5100 0.6817 0.0733 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2073 0.2046 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2454 0.2454 0.2455 H 0.1960 0.1958 0.1955 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8344 N -0.6886 -0.6950 -0.6979 C 0.8593 0.7123 0.6158 O -0.8874 -0.9389 -0.9245 C 0.1974 0.0953 0.3527 C 0.0040 -0.4156 -0.6230 H 0.2104 0.2185 0.2207 C -0.2864 0.1143 0.1035 C -0.2326 -0.2209 -0.2271 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2195 0.2169 0.2148 C -0.3731 -0.2365 -0.2456 H 0.2316 0.2311 0.2307 C -0.3643 -0.2579 -0.2494 H 0.2177 0.2173 0.2169 C 0.5074 0.5806 0.5880 O -0.9278 -0.8425 -0.8384 H 0.2171 0.2171 0.2171 H 0.2236 0.2199 0.2189 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0287 0.0750 0.1073 1 -> 3 0.1221 0.0525 0.0185 0.1342 0.0849 2 -> 3 -0.1971 -0.0858 -0.0221 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1954 -0.0103 0.2154 -0.3442 1 -> 3 0.0872 -0.1170 -0.0133 0.1465 0.0301 2 -> 3 -0.1099 0.2199 0.0131 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2748 1.2146 0.6660 -4.5291 -1.2433 0.4867 5.4211 1 -> 3 -0.9294 1.1690 0.7549 -2.0023 -0.4157 -0.5159 2.6922 2 -> 3 1.8632 -2.2801 -1.4413 4.0569 0.7786 1.1431 5.3962 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462195560 1.51 2 0.0214580251 1.44 3 0.0108947305 1.38 4 0.0028943304 1.33 5 0.0015063503 1.25 6 0.0004666498 1.21 7 0.0001954009 1.14 8 0.0000815551 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.16 sec ---------------------------- Energy calculation finished, energy: -7.613978707E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 103 Energy 3.9386E-07 Target: 1.0000E-06 converged? yes Max step 2.0264E-03 Target: 1.8000E-03 converged? no RMS step 4.5857E-05 Target: 1.2000E-03 converged? yes Max grad 3.5079E-05 Target: 4.5000E-04 converged? yes RMS grad 2.0707E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8964E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 103 is 1.034e-03 DFTD Energy: -0.2227574 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.74e-04 <<< >>> Purifying P... IDMP = 1.08e-06 <<< >>> Purifying P... IDMP = 2.44e-15 <<< 1 0.3776970786 -757.1415959691 -757.1415959691 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1415959691 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7960755635 DISPERSION CONTRIBUTION TO ENERGY: -0.2227574376 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020982, 0.486879} ANGS QM DIPOLE MOMENT: {26.751313, 10.714944, -2.830590} (|D| = 28.956088) DEBYE MM DIPOLE MOMENT: {9.615448, 28.920610, -21.649725} (|D| = 37.384075) DEBYE TOT DIPOLE MOMENT: {36.366762, 39.635554, -24.480315} (|D| = 59.099952) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740233887 -761.3740233887 0.0002493638 2.41 2 -761.3740238500 -0.0000004613 0.0000929609 1.67 3 -761.3740239052 -0.0000000552 0.0000362675 1.53 4 -761.3740239153 -0.0000000101 0.0000122410 1.48 5 -761.3740239159 -0.0000000006 0.0000044197 1.35 6 -761.3740239160 -0.0000000001 0.0000023639 1.28 7 -761.3740239160 0.0000000000 0.0000011894 1.20 8 -761.3740239161 -0.0000000001 0.0000006041 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3740239162 Singlet state 1 energy: -761.43283557357108 Singlet state 1 weight: 0.33333333333333 0.97648316646425 X56 X57 -0.20026912173627 X57 X58 0.04948404556671 X56 A57 B58 0.04948404556671 X56 B57 A58 -0.02419892920488 X56 X58 Singlet state 2 energy: -761.39787180233998 Singlet state 2 weight: 0.33333333333333 -0.69431376721455 X56 A57 B58 -0.69431376721455 X56 B57 A58 0.13166818155516 X56 X58 0.06077777705090 A56 X57 B58 0.06077777705090 B56 X57 A58 -0.06034747618947 X57 X58 0.05829705527135 X56 X57 -0.04523292150849 A56 B57 X58 -0.04523292150849 B56 A57 X58 Singlet state 3 energy: -761.29136437259649 Singlet state 3 weight: 0.33333333333333 0.64656449923650 A56 B57 X58 0.64656449923650 B56 A57 X58 0.23119987844074 X56 X58 0.22620540866959 A56 X57 B58 0.22620540866959 B56 X57 A58 -0.08966283819955 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43283557 2 singlet -761.39787180 0.03496377 0.95141247 1303.15951528 3 singlet -761.29136437 0.14147120 3.84962661 322.06817258 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8756 8.2131 -2.0613 24.3925 2 10.6369 2.7056 4.1124 11.7208 3 11.5011 2.8930 5.0171 12.8770 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4260 0.6955 -0.6815 1.7268 0.0695 1 -> 3 -0.7705 -0.3377 -0.0532 0.8429 0.0670 2 -> 3 1.5102 0.6814 0.0732 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2073 0.2047 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2454 0.2454 0.2455 H 0.1961 0.1958 0.1955 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8344 N -0.6886 -0.6950 -0.6979 C 0.8592 0.7123 0.6159 O -0.8874 -0.9390 -0.9245 C 0.1974 0.0953 0.3527 C 0.0040 -0.4156 -0.6229 H 0.2104 0.2185 0.2207 C -0.2863 0.1143 0.1035 C -0.2327 -0.2209 -0.2271 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2195 0.2169 0.2148 C -0.3731 -0.2364 -0.2455 H 0.2317 0.2311 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9278 -0.8425 -0.8385 H 0.2172 0.2171 0.2171 H 0.2236 0.2199 0.2189 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0287 0.0750 0.1073 1 -> 3 0.1221 0.0525 0.0185 0.1342 0.0849 2 -> 3 -0.1971 -0.0857 -0.0221 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0901 0.1954 -0.0103 0.2154 -0.3442 1 -> 3 0.0871 -0.1170 -0.0134 0.1465 0.0301 2 -> 3 -0.1098 0.2199 0.0132 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2746 1.2153 0.6660 -4.5295 -1.2430 0.4865 5.4215 1 -> 3 -0.9292 1.1691 0.7548 -2.0023 -0.4156 -0.5159 2.6922 2 -> 3 1.8629 -2.2804 -1.4412 4.0571 0.7784 1.1433 5.3964 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462203071 1.52 2 0.0214597214 1.45 3 0.0108959981 1.39 4 0.0028945004 1.34 5 0.0015065660 1.27 6 0.0004667829 1.23 7 0.0001954848 1.14 8 0.0000816072 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.97 sec ---------------------------- Energy calculation finished, energy: -7.613978718E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 104 Energy 1.1461E-06 Target: 1.0000E-06 converged? no Max step 6.5007E-03 Target: 1.8000E-03 converged? no RMS step 1.4103E-04 Target: 1.2000E-03 converged? yes Max grad 2.8619E-05 Target: 4.5000E-04 converged? yes RMS grad 2.0521E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4086E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 104 is 1.297e-03 DFTD Energy: -0.2227562 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.01e-03 <<< >>> Purifying P... IDMP = 1.88e-06 <<< >>> Purifying P... IDMP = 2.11e-15 <<< 1 0.3776533634 -757.1415670114 -757.1415670114 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1415670114 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7960466059 DISPERSION CONTRIBUTION TO ENERGY: -0.2227562131 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020982, 0.486879} ANGS QM DIPOLE MOMENT: {26.752327, 10.712159, -2.831024} (|D| = 28.956036) DEBYE MM DIPOLE MOMENT: {9.618731, 28.919936, -21.650099} (|D| = 37.384615) DEBYE TOT DIPOLE MOMENT: {36.371057, 39.632095, -24.481123} (|D| = 59.100610) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740223889 -761.3740223889 0.0003180865 2.41 2 -761.3740231126 -0.0000007237 0.0001145941 1.67 3 -761.3740232007 -0.0000000881 0.0000473634 1.54 4 -761.3740232172 -0.0000000166 0.0000153937 1.50 5 -761.3740232182 -0.0000000009 0.0000066944 1.38 6 -761.3740232184 -0.0000000002 0.0000034107 1.31 7 -761.3740232183 0.0000000000 0.0000017359 1.26 8 -761.3740232183 -0.0000000000 0.0000007632 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3740232185 Singlet state 1 energy: -761.43283837717468 Singlet state 1 weight: 0.33333333333333 0.97648618185795 X56 X57 -0.20025722672871 X57 X58 0.04947529499532 X56 A57 B58 0.04947529499532 X56 B57 A58 -0.02419909022491 X56 X58 Singlet state 2 energy: -761.39787120681410 Singlet state 2 weight: 0.33333333333333 -0.69431364780895 X56 A57 B58 -0.69431364780895 X56 B57 A58 0.13167227840775 X56 X58 0.06078585352227 A56 X57 B58 0.06078585352227 B56 X57 A58 -0.06034336892259 X57 X58 0.05828484222345 X56 X57 -0.04522854766933 A56 B57 X58 -0.04522854766933 B56 A57 X58 Singlet state 3 energy: -761.29136007148315 Singlet state 3 weight: 0.33333333333333 0.64655246380342 A56 B57 X58 0.64655246380342 B56 A57 X58 0.23123243990596 X56 X58 0.22622083584996 A56 X57 B58 0.22622083584996 B56 X57 A58 -0.08967351620570 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43283838 2 singlet -761.39787121 0.03496717 0.95150496 1303.03283623 3 singlet -761.29136007 0.14147831 3.84981994 322.05199905 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8761 8.2110 -2.0617 24.3923 2 10.6370 2.7046 4.1138 11.7211 3 11.5009 2.8915 5.0183 12.8769 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4261 0.6953 -0.6817 1.7268 0.0695 1 -> 3 -0.7706 -0.3375 -0.0531 0.8429 0.0670 2 -> 3 1.5103 0.6810 0.0730 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2073 0.2047 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2454 0.2454 0.2454 H 0.1961 0.1959 0.1955 C 0.6918 0.6113 0.6126 N -0.8666 -0.8788 -0.8344 N -0.6886 -0.6950 -0.6979 C 0.8593 0.7123 0.6158 O -0.8874 -0.9390 -0.9245 C 0.1974 0.0953 0.3527 C 0.0040 -0.4156 -0.6229 H 0.2104 0.2185 0.2207 C -0.2863 0.1143 0.1034 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1643 -0.1551 -0.1571 H 0.2195 0.2169 0.2148 C -0.3730 -0.2364 -0.2455 H 0.2317 0.2311 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9278 -0.8425 -0.8385 H 0.2172 0.2171 0.2171 H 0.2235 0.2198 0.2189 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1073 1 -> 3 0.1221 0.0524 0.0184 0.1342 0.0849 2 -> 3 -0.1971 -0.0857 -0.0221 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0902 0.1954 -0.0102 0.2154 -0.3442 1 -> 3 0.0871 -0.1170 -0.0135 0.1465 0.0301 2 -> 3 -0.1098 0.2199 0.0133 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2744 1.2161 0.6659 -4.5305 -1.2426 0.4862 5.4223 1 -> 3 -0.9289 1.1694 0.7548 -2.0021 -0.4156 -0.5161 2.6922 2 -> 3 1.8623 -2.2810 -1.4411 4.0567 0.7782 1.1435 5.3961 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462200481 1.52 2 0.0214606721 1.44 3 0.0108970311 1.38 4 0.0028941304 1.33 5 0.0015065514 1.26 6 0.0004668616 1.22 7 0.0001955180 1.14 8 0.0000816453 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.19 sec ---------------------------- Energy calculation finished, energy: -7.613978712E+02 Converting Cartesians to HDLC Testing convergence in cycle 105 Energy 5.9553E-07 Target: 1.0000E-06 converged? yes Max step 8.2380E-03 Target: 1.8000E-03 converged? no RMS step 1.7912E-04 Target: 1.2000E-03 converged? yes Max grad 8.4002E-05 Target: 4.5000E-04 converged? yes RMS grad 3.0946E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4002E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 105 is 1.270e-03 DFTD Energy: -0.2227570 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.25e-03 <<< >>> Purifying P... IDMP = 2.85e-06 <<< >>> Purifying P... IDMP = 2.89e-15 <<< 1 0.3775747937 -757.1415001977 -757.1415001977 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1415001977 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7959797922 DISPERSION CONTRIBUTION TO ENERGY: -0.2227570281 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142321, -0.020981, 0.486879} ANGS QM DIPOLE MOMENT: {26.753337, 10.709245, -2.830850} (|D| = 28.955874) DEBYE MM DIPOLE MOMENT: {9.620859, 28.918229, -21.648402} (|D| = 37.382860) DEBYE TOT DIPOLE MOMENT: {36.374196, 39.627474, -24.479251} (|D| = 59.098668) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740219555 -761.3740219555 0.0003164564 2.42 2 -761.3740226462 -0.0000006908 0.0001104269 1.68 3 -761.3740227306 -0.0000000843 0.0000475820 1.55 4 -761.3740227466 -0.0000000161 0.0000168652 1.52 5 -761.3740227474 -0.0000000007 0.0000069182 1.39 6 -761.3740227475 -0.0000000001 0.0000034066 1.33 7 -761.3740227474 0.0000000001 0.0000017335 1.25 8 -761.3740227474 0.0000000000 0.0000007917 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3740227477 Singlet state 1 energy: -761.43283432415342 Singlet state 1 weight: 0.33333333333333 0.97648352392256 X56 X57 -0.20026025016855 X57 X58 0.04949284348127 X56 A57 B58 0.04949284348127 X56 B57 A58 -0.02420656658601 X56 X58 Singlet state 2 energy: -761.39787032995957 Singlet state 2 weight: 0.33333333333333 -0.69430992951732 X56 A57 B58 -0.69430992951732 X56 B57 A58 0.13168160970475 X56 X58 0.06079643392454 A56 X57 B58 0.06079643392454 B56 X57 A58 -0.06035354177027 X57 X58 0.05830817508285 X56 X57 -0.04523599878027 A56 B57 X58 -0.04523599878027 B56 A57 X58 Singlet state 3 energy: -761.29136358906158 Singlet state 3 weight: 0.33333333333333 0.64654112416273 A56 B57 X58 0.64654112416273 B56 A57 X58 0.23127814021546 X56 X58 0.22622506551448 A56 X57 B58 0.22622506551448 B56 X57 A58 -0.08969705846890 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43283432 2 singlet -761.39787033 0.03496399 0.95141853 1303.15120513 3 singlet -761.29136359 0.14147074 3.84961393 322.06923319 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8759 8.2083 -2.0614 24.3913 2 10.6375 2.7036 4.1151 11.7218 3 11.5012 2.8901 5.0197 12.8774 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4263 0.6953 -0.6819 1.7271 0.0695 1 -> 3 -0.7707 -0.3373 -0.0531 0.8430 0.0670 2 -> 3 1.5105 0.6806 0.0729 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5488 -0.5502 -0.5503 H 0.2073 0.2047 0.2047 C -0.3249 -0.3248 -0.3250 H 0.2454 0.2454 0.2454 H 0.1961 0.1959 0.1955 C 0.6918 0.6114 0.6127 N -0.8667 -0.8789 -0.8344 N -0.6886 -0.6950 -0.6979 C 0.8592 0.7123 0.6158 O -0.8875 -0.9390 -0.9245 C 0.1975 0.0954 0.3528 C 0.0040 -0.4156 -0.6229 H 0.2104 0.2185 0.2207 C -0.2864 0.1142 0.1034 C -0.2328 -0.2210 -0.2272 H 0.2342 0.2341 0.2340 C -0.1643 -0.1551 -0.1571 H 0.2195 0.2170 0.2148 C -0.3730 -0.2363 -0.2454 H 0.2317 0.2311 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9278 -0.8425 -0.8385 H 0.2172 0.2171 0.2171 H 0.2235 0.2198 0.2189 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1073 1 -> 3 0.1222 0.0524 0.0184 0.1342 0.0849 2 -> 3 -0.1971 -0.0856 -0.0220 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0902 0.1954 -0.0102 0.2154 -0.3442 1 -> 3 0.0871 -0.1170 -0.0135 0.1465 0.0301 2 -> 3 -0.1098 0.2199 0.0135 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2740 1.2169 0.6657 -4.5317 -1.2420 0.4861 5.4231 1 -> 3 -0.9289 1.1698 0.7547 -2.0023 -0.4156 -0.5163 2.6925 2 -> 3 1.8618 -2.2816 -1.4409 4.0567 0.7780 1.1439 5.3962 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462192607 1.52 2 0.0214597600 1.45 3 0.0108961591 1.39 4 0.0028939373 1.33 5 0.0015064315 1.27 6 0.0004667992 1.23 7 0.0001954881 1.14 8 0.0000816255 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.28 sec ---------------------------- Energy calculation finished, energy: -7.613978703E+02 Converting Cartesians to HDLC Testing convergence in cycle 106 Energy 8.7685E-07 Target: 1.0000E-06 converged? yes Max step 8.0910E-03 Target: 1.8000E-03 converged? no RMS step 1.7849E-04 Target: 1.2000E-03 converged? yes Max grad 5.3369E-05 Target: 4.5000E-04 converged? yes RMS grad 2.1807E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.8972E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 106 is 1.464e-03 DFTD Energy: -0.2227572 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.52e-03 <<< >>> Purifying P... IDMP = 4.19e-06 <<< >>> Purifying P... IDMP = 3.61e-11 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3775011965 -757.1413885641 -757.1413885641 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1413885641 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7958681585 DISPERSION CONTRIBUTION TO ENERGY: -0.2227572416 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020981, 0.486879} ANGS QM DIPOLE MOMENT: {26.754310, 10.706147, -2.830436} (|D| = 28.955588) DEBYE MM DIPOLE MOMENT: {9.619754, 28.917160, -21.647371} (|D| = 37.381151) DEBYE TOT DIPOLE MOMENT: {36.374065, 39.623307, -24.477807} (|D| = 59.095195) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740235647 -761.3740235647 0.0003737238 2.37 2 -761.3740244922 -0.0000009276 0.0001251760 1.66 3 -761.3740246055 -0.0000001133 0.0000555317 1.67 4 -761.3740246271 -0.0000000216 0.0000218581 1.54 5 -761.3740246283 -0.0000000012 0.0000084362 1.41 6 -761.3740246284 -0.0000000001 0.0000043144 1.35 7 -761.3740246285 -0.0000000000 0.0000020861 1.28 8 -761.3740246284 0.0000000001 0.0000009626 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3740246288 Singlet state 1 energy: -761.43282688019531 Singlet state 1 weight: 0.33333333333333 0.97647477867178 X56 X57 -0.20028377424703 X57 X58 0.04953064092806 X56 A57 B58 0.04953064092806 X56 B57 A58 -0.02421956740052 X56 X58 Singlet state 2 energy: -761.39787108952464 Singlet state 2 weight: 0.33333333333333 -0.69430368218488 X56 A57 B58 -0.69430368218488 X56 B57 A58 0.13169405032136 X56 X58 0.06080387434773 A56 X57 B58 0.06080387434773 B56 X57 A58 -0.06037662106486 X57 X58 0.05835873001872 X56 X57 -0.04525577812281 A56 B57 X58 -0.04525577812281 B56 A57 X58 Singlet state 3 energy: -761.29137591671304 Singlet state 3 weight: 0.33333333333333 0.64653461056383 A56 B57 X58 0.64653461056383 B56 A57 X58 0.23132393478192 X56 X58 0.22621434732873 A56 X57 B58 0.22621434732873 B56 X57 A58 -0.08972673748949 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282688 2 singlet -761.39787109 0.03495579 0.95119530 1303.45703232 3 singlet -761.29137592 0.14145096 3.84907592 322.11425110 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8750 8.2048 -2.0607 24.3891 2 10.6377 2.7027 4.1168 11.7223 3 11.5017 2.8887 5.0216 12.8783 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4267 0.6953 -0.6823 1.7276 0.0695 1 -> 3 -0.7709 -0.3371 -0.0530 0.8431 0.0670 2 -> 3 1.5107 0.6802 0.0726 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5502 -0.5503 H 0.2073 0.2046 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2454 0.2454 0.2454 H 0.1961 0.1959 0.1955 C 0.6918 0.6113 0.6127 N -0.8667 -0.8789 -0.8344 N -0.6885 -0.6950 -0.6979 C 0.8592 0.7123 0.6158 O -0.8875 -0.9390 -0.9245 C 0.1975 0.0954 0.3528 C 0.0040 -0.4155 -0.6229 H 0.2104 0.2185 0.2207 C -0.2865 0.1141 0.1033 C -0.2328 -0.2211 -0.2272 H 0.2342 0.2341 0.2340 C -0.1643 -0.1550 -0.1571 H 0.2195 0.2170 0.2148 C -0.3730 -0.2363 -0.2454 H 0.2317 0.2311 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9278 -0.8425 -0.8384 H 0.2172 0.2171 0.2171 H 0.2235 0.2198 0.2188 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1073 1 -> 3 0.1222 0.0524 0.0184 0.1342 0.0849 2 -> 3 -0.1971 -0.0856 -0.0220 0.2160 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0903 0.1954 -0.0102 0.2154 -0.3443 1 -> 3 0.0871 -0.1171 -0.0136 0.1465 0.0301 2 -> 3 -0.1097 0.2199 0.0136 0.2461 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2735 1.2178 0.6654 -4.5333 -1.2411 0.4861 5.4242 1 -> 3 -0.9288 1.1703 0.7547 -2.0026 -0.4156 -0.5166 2.6930 2 -> 3 1.8614 -2.2823 -1.4408 4.0569 0.7778 1.1446 5.3965 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462186059 1.50 2 0.0214566097 1.42 3 0.0108933811 1.36 4 0.0028940639 1.31 5 0.0015063708 1.24 6 0.0004666470 1.20 7 0.0001954148 1.12 8 0.0000815819 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.62 sec ---------------------------- Energy calculation finished, energy: -7.613978711E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 107 Energy 7.5957E-07 Target: 1.0000E-06 converged? yes Max step 9.3538E-03 Target: 1.8000E-03 converged? no RMS step 2.1545E-04 Target: 1.2000E-03 converged? yes Max grad 3.3189E-05 Target: 4.5000E-04 converged? yes RMS grad 2.2437E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2997E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 107 is 1.116e-03 DFTD Energy: -0.2227601 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.74e-03 <<< >>> Purifying P... IDMP = 5.42e-06 <<< >>> Purifying P... IDMP = 6.04e-11 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3774268526 -757.1413310497 -757.1413310497 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1413310497 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7958106442 DISPERSION CONTRIBUTION TO ENERGY: -0.2227601138 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486878} ANGS QM DIPOLE MOMENT: {26.754863, 10.703818, -2.829745} (|D| = 28.955170) DEBYE MM DIPOLE MOMENT: {9.615804, 28.918214, -21.644261} (|D| = 37.379150) DEBYE TOT DIPOLE MOMENT: {36.370666, 39.622033, -24.474006} (|D| = 59.090674) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740192290 -761.3740192290 0.0002891402 2.39 2 -761.3740197763 -0.0000005473 0.0000941575 1.65 3 -761.3740198423 -0.0000000660 0.0000418075 1.53 4 -761.3740198546 -0.0000000123 0.0000134044 1.48 5 -761.3740198555 -0.0000000009 0.0000065457 1.38 6 -761.3740198555 -0.0000000001 0.0000035222 1.30 7 -761.3740198555 0.0000000000 0.0000017441 1.25 8 -761.3740198555 0.0000000000 0.0000007957 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3740198557 Singlet state 1 energy: -761.43282499724671 Singlet state 1 weight: 0.33333333333333 0.97647875801105 X56 X57 -0.20025888297374 X57 X58 0.04954023042911 X56 A57 B58 0.04954023042911 X56 B57 A58 -0.02421672748864 X56 X58 Singlet state 2 energy: -761.39787031394815 Singlet state 2 weight: 0.33333333333333 -0.69430655172236 X56 A57 B58 -0.69430655172236 X56 B57 A58 0.13168533546633 X56 X58 0.06079443899731 A56 X57 B58 0.06079443899731 B56 X57 A58 -0.06037014945988 X57 X58 0.05837367682641 X56 X57 -0.04523178183471 A56 B57 X58 -0.04523178183471 B56 A57 X58 Singlet state 3 energy: -761.29136425586148 Singlet state 3 weight: 0.33333333333333 0.64655239229637 A56 B57 X58 0.64655239229637 B56 A57 X58 0.23127853619711 X56 X58 0.22619173951298 A56 X57 B58 0.22619173951298 B56 X57 A58 -0.08970162794622 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282500 2 singlet -761.39787031 0.03495468 0.95116517 1303.49832613 3 singlet -761.29136426 0.14146074 3.84934199 322.09198626 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8746 8.2027 -2.0603 24.3881 2 10.6375 2.7021 4.1187 11.7227 3 11.5008 2.8872 5.0234 12.8778 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4266 0.6951 -0.6824 1.7275 0.0695 1 -> 3 -0.7709 -0.3370 -0.0528 0.8430 0.0670 2 -> 3 1.5108 0.6799 0.0724 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2047 C -0.3249 -0.3248 -0.3251 H 0.2454 0.2454 0.2454 H 0.1961 0.1959 0.1956 C 0.6918 0.6114 0.6127 N -0.8667 -0.8789 -0.8345 N -0.6885 -0.6950 -0.6979 C 0.8592 0.7123 0.6158 O -0.8875 -0.9390 -0.9245 C 0.1975 0.0955 0.3529 C 0.0041 -0.4155 -0.6228 H 0.2104 0.2185 0.2207 C -0.2866 0.1140 0.1032 C -0.2328 -0.2211 -0.2272 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2196 0.2170 0.2148 C -0.3730 -0.2362 -0.2454 H 0.2317 0.2311 0.2307 C -0.3641 -0.2579 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9278 -0.8425 -0.8384 H 0.2172 0.2171 0.2171 H 0.2235 0.2198 0.2188 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1073 1 -> 3 0.1222 0.0523 0.0184 0.1342 0.0849 2 -> 3 -0.1972 -0.0855 -0.0220 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0904 0.1953 -0.0101 0.2154 -0.3443 1 -> 3 0.0870 -0.1171 -0.0137 0.1465 0.0301 2 -> 3 -0.1096 0.2200 0.0136 0.2461 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2729 1.2181 0.6651 -4.5336 -1.2404 0.4861 5.4241 1 -> 3 -0.9285 1.1706 0.7546 -2.0022 -0.4155 -0.5169 2.6927 2 -> 3 1.8609 -2.2831 -1.4408 4.0564 0.7777 1.1452 5.3965 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462168524 1.51 2 0.0214550724 1.43 3 0.0108920700 1.37 4 0.0028931597 1.32 5 0.0015058843 1.25 6 0.0004665520 1.21 7 0.0001953638 1.13 8 0.0000815605 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.71 sec ---------------------------- Energy calculation finished, energy: -7.613978703E+02 Converting Cartesians to HDLC Testing convergence in cycle 108 Energy 7.7558E-07 Target: 1.0000E-06 converged? yes Max step 7.0868E-03 Target: 1.8000E-03 converged? no RMS step 1.7102E-04 Target: 1.2000E-03 converged? yes Max grad 7.1611E-05 Target: 4.5000E-04 converged? yes RMS grad 2.7068E-06 Target: 3.0000E-04 converged? yes Predicted step length 7.8868E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 108 is 3.157e-04 DFTD Energy: -0.2227597 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.79e-03 <<< >>> Purifying P... IDMP = 5.74e-06 <<< >>> Purifying P... IDMP = 6.77e-11 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3774092017 -757.1413126081 -757.1413126081 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1413126081 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957922025 DISPERSION CONTRIBUTION TO ENERGY: -0.2227596864 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486878} ANGS QM DIPOLE MOMENT: {26.755231, 10.703526, -2.829449} (|D| = 28.955373) DEBYE MM DIPOLE MOMENT: {9.613808, 28.921019, -21.644658} (|D| = 37.381036) DEBYE TOT DIPOLE MOMENT: {36.369039, 39.624545, -24.474107} (|D| = 59.091399) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740205366 -761.3740205366 0.0000841145 2.37 2 -761.3740205872 -0.0000000505 0.0000249272 1.54 3 -761.3740205928 -0.0000000056 0.0000099598 1.59 4 -761.3740205938 -0.0000000010 0.0000034452 1.41 5 -761.3740205939 -0.0000000001 0.0000016814 1.32 6 -761.3740205939 0.0000000001 0.0000009863 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3740205942 Singlet state 1 energy: -761.43282492514709 Singlet state 1 weight: 0.33333333333333 0.97647751326130 X56 X57 -0.20026915743637 X57 X58 0.04953490349582 X56 A57 B58 0.04953490349582 X56 B57 A58 -0.02421274774166 X56 X58 Singlet state 2 energy: -761.39787096575515 Singlet state 2 weight: 0.33333333333333 -0.69430886820410 X56 A57 B58 -0.69430886820410 X56 B57 A58 0.13167521945064 X56 X58 0.06078304504443 A56 X57 B58 0.06078304504443 B56 X57 A58 -0.06036700749547 X57 X58 0.05836680330678 X56 X57 -0.04523279339682 A56 B57 X58 -0.04523279339682 B56 A57 X58 Singlet state 3 energy: -761.29136589159236 Singlet state 3 weight: 0.33333333333333 0.64656718513035 A56 B57 X58 0.64656718513035 B56 A57 X58 0.23124371095292 X56 X58 0.22617017679777 A56 X57 B58 0.22617017679777 B56 X57 A58 -0.08968791057697 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282493 2 singlet -761.39787097 0.03495396 0.95114547 1303.52532196 3 singlet -761.29136589 0.14145903 3.84929552 322.09587486 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8749 8.2026 -2.0601 24.3883 2 10.6374 2.7023 4.1195 11.7229 3 11.5012 2.8874 5.0241 12.8785 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4265 0.6950 -0.6824 1.7273 0.0695 1 -> 3 -0.7709 -0.3369 -0.0528 0.8429 0.0670 2 -> 3 1.5109 0.6798 0.0723 1.6584 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3248 -0.3251 H 0.2454 0.2454 0.2454 H 0.1961 0.1959 0.1956 C 0.6918 0.6114 0.6127 N -0.8668 -0.8789 -0.8345 N -0.6885 -0.6950 -0.6979 C 0.8592 0.7123 0.6158 O -0.8875 -0.9390 -0.9245 C 0.1975 0.0954 0.3528 C 0.0041 -0.4155 -0.6228 H 0.2104 0.2185 0.2207 C -0.2866 0.1140 0.1032 C -0.2328 -0.2211 -0.2272 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2196 0.2170 0.2148 C -0.3730 -0.2362 -0.2454 H 0.2317 0.2311 0.2307 C -0.3641 -0.2579 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9278 -0.8425 -0.8384 H 0.2172 0.2171 0.2171 H 0.2235 0.2198 0.2188 H 0.2018 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1073 1 -> 3 0.1222 0.0523 0.0184 0.1342 0.0848 2 -> 3 -0.1972 -0.0855 -0.0220 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0904 0.1953 -0.0101 0.2154 -0.3443 1 -> 3 0.0870 -0.1171 -0.0137 0.1465 0.0301 2 -> 3 -0.1096 0.2200 0.0137 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2727 1.2180 0.6651 -4.5335 -1.2402 0.4861 5.4238 1 -> 3 -0.9283 1.1706 0.7545 -2.0019 -0.4154 -0.5169 2.6924 2 -> 3 1.8607 -2.2834 -1.4408 4.0564 0.7776 1.1453 5.3965 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462175521 1.52 2 0.0214544052 1.44 3 0.0108915141 1.38 4 0.0028932331 1.33 5 0.0015059453 1.27 6 0.0004665415 1.22 7 0.0001953563 1.14 8 0.0000815647 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 60.78 sec ---------------------------- Energy calculation finished, energy: -7.613978710E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 109 Energy 6.5181E-07 Target: 1.0000E-06 converged? yes Max step 1.8950E-03 Target: 1.8000E-03 converged? no RMS step 5.8651E-05 Target: 1.2000E-03 converged? yes Max grad 4.0208E-05 Target: 4.5000E-04 converged? yes RMS grad 2.0262E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.6470E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 109 is 6.768e-04 **** resetting density **** DFTD Energy: -0.2227590 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.18e-14 <<< 1 0.3772436805 -757.1414126844 -757.1414126844 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1414126844 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7958922789 DISPERSION CONTRIBUTION TO ENERGY: -0.2227589771 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486878} ANGS QM DIPOLE MOMENT: {26.757305, 10.701940, -2.833205} (|D| = 28.957071) DEBYE MM DIPOLE MOMENT: {9.612253, 28.929034, -21.646582} (|D| = 37.387952) DEBYE TOT DIPOLE MOMENT: {36.369558, 39.630974, -24.479787} (|D| = 59.098382) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740228282 -761.3740228282 0.0001793882 2.38 2 -761.3740230425 -0.0000002143 0.0000561280 1.60 3 -761.3740230668 -0.0000000242 0.0000219725 1.47 4 -761.3740230710 -0.0000000043 0.0000081690 1.39 5 -761.3740230715 -0.0000000005 0.0000032672 1.32 6 -761.3740230715 0.0000000000 0.0000018255 1.27 7 -761.3740230715 -0.0000000000 0.0000008431 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3740230717 Singlet state 1 energy: -761.43282444642307 Singlet state 1 weight: 0.33333333333333 0.97647485956289 X56 X57 -0.20028439253351 X57 X58 0.04953628305941 X56 A57 B58 0.04953628305941 X56 B57 A58 -0.02420305537111 X56 X58 Singlet state 2 energy: -761.39787512145631 Singlet state 2 weight: 0.33333333333333 -0.69431499121662 X56 A57 B58 -0.69431499121662 X56 B57 A58 0.13164440037998 X56 X58 0.06075337239551 A56 X57 B58 0.06075337239551 B56 X57 A58 -0.06035905838149 X57 X58 0.05836992133839 X56 X57 -0.04522681523017 A56 B57 X58 -0.04522681523017 B56 A57 X58 Singlet state 3 energy: -761.29136964716486 Singlet state 3 weight: 0.33333333333333 0.64661264210247 A56 B57 X58 0.64661264210247 B56 A57 X58 0.23113823015788 X56 X58 0.22610305505456 A56 X57 B58 0.22610305505456 B56 X57 A58 -0.08964573683230 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282445 2 singlet -761.39787512 0.03494932 0.95101936 1303.69817481 3 singlet -761.29136965 0.14145480 3.84918030 322.10551645 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8757 8.2024 -2.0596 24.3889 2 10.6373 2.7029 4.1211 11.7235 3 11.5016 2.8879 5.0256 12.8796 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4263 0.6948 -0.6823 1.7270 0.0695 1 -> 3 -0.7707 -0.3367 -0.0527 0.8427 0.0670 2 -> 3 1.5111 0.6797 0.0722 1.6585 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3249 -0.3251 H 0.2454 0.2454 0.2454 H 0.1961 0.1959 0.1956 C 0.6918 0.6114 0.6127 N -0.8668 -0.8790 -0.8345 N -0.6886 -0.6950 -0.6979 C 0.8592 0.7123 0.6158 O -0.8874 -0.9389 -0.9245 C 0.1975 0.0954 0.3529 C 0.0041 -0.4155 -0.6229 H 0.2104 0.2185 0.2206 C -0.2867 0.1140 0.1032 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2196 0.2170 0.2148 C -0.3730 -0.2363 -0.2454 H 0.2317 0.2311 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9277 -0.8424 -0.8384 H 0.2172 0.2171 0.2171 H 0.2235 0.2198 0.2188 H 0.2019 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1072 1 -> 3 0.1222 0.0523 0.0184 0.1341 0.0848 2 -> 3 -0.1972 -0.0855 -0.0220 0.2161 0.2922 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0905 0.1952 -0.0101 0.2154 -0.3443 1 -> 3 0.0870 -0.1171 -0.0137 0.1465 0.0301 2 -> 3 -0.1096 0.2200 0.0137 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2720 1.2180 0.6649 -4.5331 -1.2397 0.4861 5.4231 1 -> 3 -0.9280 1.1705 0.7543 -2.0014 -0.4153 -0.5168 2.6918 2 -> 3 1.8605 -2.2838 -1.4409 4.0566 0.7775 1.1456 5.3969 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462174238 1.51 2 0.0214523455 1.43 3 0.0108894846 1.37 4 0.0028932742 1.32 5 0.0015059413 1.26 6 0.0004665111 1.21 7 0.0001953651 1.12 8 0.0000815756 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.32 sec ---------------------------- Energy calculation finished, energy: -7.613978751E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 110 Energy 4.1557E-06 Target: 1.0000E-06 converged? no Max step 4.0013E-03 Target: 1.8000E-03 converged? no RMS step 1.2248E-04 Target: 1.2000E-03 converged? yes Max grad 3.5705E-05 Target: 4.5000E-04 converged? yes RMS grad 2.1708E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8127E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 110 is 8.590e-04 DFTD Energy: -0.2227587 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.83e-04 <<< >>> Purifying P... IDMP = 4.90e-08 <<< >>> Purifying P... IDMP = 1.29e-14 <<< 1 0.3771693322 -757.1414124339 -757.1414124339 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1414124339 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7958920283 DISPERSION CONTRIBUTION TO ENERGY: -0.2227587248 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020983, 0.486878} ANGS QM DIPOLE MOMENT: {26.758568, 10.700547, -2.832649} (|D| = 28.957669) DEBYE MM DIPOLE MOMENT: {9.612635, 28.932538, -21.646288} (|D| = 37.390591) DEBYE TOT DIPOLE MOMENT: {36.371204, 39.633085, -24.478936} (|D| = 59.100458) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740242246 -761.3740242246 0.0002268449 2.39 2 -761.3740245195 -0.0000002949 0.0000776164 1.62 3 -761.3740245540 -0.0000000345 0.0000302910 1.53 4 -761.3740245601 -0.0000000061 0.0000083707 1.48 5 -761.3740245605 -0.0000000004 0.0000044073 1.39 6 -761.3740245606 -0.0000000001 0.0000024056 1.33 7 -761.3740245606 0.0000000001 0.0000011581 1.24 8 -761.3740245605 0.0000000001 0.0000004974 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3740245608 Singlet state 1 energy: -761.43282903201634 Singlet state 1 weight: 0.33333333333333 0.97647836069923 X56 X57 -0.20027689082536 X57 X58 0.04951884916620 X56 A57 B58 0.04951884916620 X56 B57 A58 -0.02419172344785 X56 X58 Singlet state 2 energy: -761.39787824744121 Singlet state 2 weight: 0.33333333333333 -0.69432133568018 X56 A57 B58 -0.69432133568018 X56 B57 A58 0.13162096618866 X56 X58 0.06073722901572 A56 X57 B58 0.06073722901572 B56 X57 A58 -0.06034231158687 X57 X58 0.05834701511578 X56 X57 -0.04521115006585 A56 B57 X58 -0.04521115006585 B56 A57 X58 Singlet state 3 energy: -761.29136640285378 Singlet state 3 weight: 0.33333333333333 0.64663863871590 A56 B57 X58 0.64663863871590 B56 A57 X58 0.23106674814772 X56 X58 0.22607200005857 A56 X57 B58 0.22607200005857 B56 X57 A58 -0.08961296068962 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43282903 2 singlet -761.39787825 0.03495078 0.95105908 1303.64373000 3 singlet -761.29136640 0.14146263 3.84939336 322.08768803 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8774 8.2022 -2.0595 24.3904 2 10.6377 2.7032 4.1227 11.7245 3 11.5021 2.8879 5.0267 12.8805 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4260 0.6945 -0.6822 1.7266 0.0695 1 -> 3 -0.7707 -0.3365 -0.0526 0.8426 0.0670 2 -> 3 1.5113 0.6795 0.0721 1.6586 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3249 -0.3251 H 0.2454 0.2454 0.2454 H 0.1962 0.1959 0.1956 C 0.6918 0.6114 0.6127 N -0.8668 -0.8790 -0.8346 N -0.6886 -0.6950 -0.6979 C 0.8593 0.7123 0.6158 O -0.8874 -0.9389 -0.9245 C 0.1975 0.0954 0.3529 C 0.0041 -0.4155 -0.6228 H 0.2104 0.2185 0.2207 C -0.2867 0.1139 0.1031 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2195 0.2170 0.2148 C -0.3730 -0.2363 -0.2454 H 0.2317 0.2312 0.2307 C -0.3642 -0.2579 -0.2493 H 0.2178 0.2174 0.2169 C 0.5074 0.5805 0.5880 O -0.9278 -0.8424 -0.8384 H 0.2172 0.2171 0.2171 H 0.2235 0.2198 0.2188 H 0.2019 0.2015 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1072 1 -> 3 0.1222 0.0523 0.0184 0.1341 0.0848 2 -> 3 -0.1973 -0.0855 -0.0219 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0905 0.1952 -0.0101 0.2154 -0.3443 1 -> 3 0.0870 -0.1171 -0.0137 0.1465 0.0301 2 -> 3 -0.1096 0.2201 0.0137 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2715 1.2181 0.6647 -4.5327 -1.2393 0.4860 5.4224 1 -> 3 -0.9276 1.1704 0.7542 -2.0009 -0.4151 -0.5168 2.6911 2 -> 3 1.8601 -2.2842 -1.4409 4.0566 0.7773 1.1457 5.3969 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462169332 1.53 2 0.0214527960 1.45 3 0.0108897991 1.39 4 0.0028928412 1.34 5 0.0015058336 1.27 6 0.0004665667 1.23 7 0.0001954008 1.14 8 0.0000816063 1.08 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 64.00 sec ---------------------------- Energy calculation finished, energy: -7.613978782E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 111 Energy 3.1260E-06 Target: 1.0000E-06 converged? no Max step 5.3215E-03 Target: 1.8000E-03 converged? no RMS step 1.3481E-04 Target: 1.2000E-03 converged? yes Max grad 8.6531E-05 Target: 4.5000E-04 converged? yes RMS grad 2.8520E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.5459E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 111 is 7.905e-04 DFTD Energy: -0.2227583 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.40e-04 <<< >>> Purifying P... IDMP = 1.71e-07 <<< >>> Purifying P... IDMP = 2.78e-15 <<< 1 0.3771081713 -757.1413722355 -757.1413722355 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1413722355 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7958518299 DISPERSION CONTRIBUTION TO ENERGY: -0.2227583463 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020983, 0.486878} ANGS QM DIPOLE MOMENT: {26.759649, 10.698819, -2.832232} (|D| = 28.957989) DEBYE MM DIPOLE MOMENT: {9.614445, 28.933764, -21.646322} (|D| = 37.392025) DEBYE TOT DIPOLE MOMENT: {36.374095, 39.632583, -24.478555} (|D| = 59.101743) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740153699 -761.3740153699 0.0002054968 2.38 2 -761.3740156192 -0.0000002493 0.0000721596 1.59 3 -761.3740156487 -0.0000000295 0.0000282360 1.47 4 -761.3740156541 -0.0000000054 0.0000079731 1.43 5 -761.3740156543 -0.0000000002 0.0000042288 1.32 6 -761.3740156543 -0.0000000001 0.0000019881 1.25 7 -761.3740156543 0.0000000000 0.0000010078 1.20 8 -761.3740156543 0.0000000000 0.0000004564 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3740156545 Singlet state 1 energy: -761.43281642647332 Singlet state 1 weight: 0.33333333333333 0.97647636442402 X56 X57 -0.20028289607057 X57 X58 0.04952845362456 X56 A57 B58 0.04952845362456 X56 B57 A58 -0.02419246591948 X56 X58 Singlet state 2 energy: -761.39786980488248 Singlet state 2 weight: 0.33333333333333 -0.69432151212269 X56 A57 B58 -0.69432151212269 X56 B57 A58 0.13161631145472 X56 X58 0.06072927808386 A56 X57 B58 0.06072927808386 B56 X57 A58 -0.06034479706647 X57 X58 0.05836091542949 X56 X57 -0.04521526705905 A56 B57 X58 -0.04521526705905 B56 A57 X58 Singlet state 3 energy: -761.29136073210998 Singlet state 3 weight: 0.33333333333333 0.64664905853179 A56 B57 X58 0.64664905853179 B56 A57 X58 0.23105003074024 X56 X58 0.22605214125463 A56 X57 B58 0.22605214125463 B56 X57 A58 -0.08960671294929 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43281643 2 singlet -761.39786980 0.03494662 0.95094580 1303.79902537 3 singlet -761.29136073 0.14145569 3.84920465 322.10347823 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8779 8.2011 -2.0590 24.3905 2 10.6382 2.7032 4.1237 11.7253 3 11.5028 2.8877 5.0276 12.8814 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4260 0.6945 -0.6823 1.7266 0.0695 1 -> 3 -0.7707 -0.3364 -0.0526 0.8425 0.0669 2 -> 3 1.5114 0.6793 0.0721 1.6587 0.1953 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3249 -0.3251 H 0.2453 0.2453 0.2454 H 0.1962 0.1960 0.1956 C 0.6918 0.6114 0.6127 N -0.8669 -0.8790 -0.8346 N -0.6885 -0.6950 -0.6979 C 0.8593 0.7123 0.6158 O -0.8874 -0.9390 -0.9245 C 0.1975 0.0954 0.3529 C 0.0041 -0.4154 -0.6228 H 0.2104 0.2185 0.2207 C -0.2868 0.1139 0.1031 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1642 -0.1550 -0.1570 H 0.2195 0.2170 0.2148 C -0.3730 -0.2362 -0.2454 H 0.2317 0.2312 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2178 0.2174 0.2170 C 0.5074 0.5805 0.5880 O -0.9278 -0.8424 -0.8384 H 0.2172 0.2171 0.2171 H 0.2234 0.2198 0.2188 H 0.2019 0.2016 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0750 0.1072 1 -> 3 0.1222 0.0522 0.0183 0.1341 0.0848 2 -> 3 -0.1973 -0.0855 -0.0219 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0906 0.1951 -0.0100 0.2154 -0.3443 1 -> 3 0.0870 -0.1171 -0.0137 0.1465 0.0301 2 -> 3 -0.1096 0.2201 0.0138 0.2462 0.0235 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2713 1.2185 0.6646 -4.5331 -1.2389 0.4859 5.4227 1 -> 3 -0.9274 1.1705 0.7541 -2.0009 -0.4151 -0.5168 2.6911 2 -> 3 1.8598 -2.2844 -1.4408 4.0568 0.7772 1.1458 5.3970 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462163888 1.52 2 0.0214519226 1.44 3 0.0108888730 1.38 4 0.0028928312 1.33 5 0.0015058364 1.27 6 0.0004665390 1.23 7 0.0001953954 1.14 8 0.0000815994 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.56 sec ---------------------------- Energy calculation finished, energy: -7.613978698E+02 Converting Cartesians to HDLC Testing convergence in cycle 112 Energy 8.4426E-06 Target: 1.0000E-06 converged? no Max step 4.9615E-03 Target: 1.8000E-03 converged? no RMS step 1.1497E-04 Target: 1.2000E-03 converged? yes Max grad 4.8339E-05 Target: 4.5000E-04 converged? yes RMS grad 2.1301E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.7569E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 112 is 1.891e-03 DFTD Energy: -0.2227592 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.24e-04 <<< >>> Purifying P... IDMP = 7.51e-07 <<< >>> Purifying P... IDMP = 1.08e-12 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.3769927893 -757.1412935358 -757.1412935358 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1412935358 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957731302 DISPERSION CONTRIBUTION TO ENERGY: -0.2227591839 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020983, 0.486877} ANGS QM DIPOLE MOMENT: {26.762007, 10.694234, -2.831427} (|D| = 28.958395) DEBYE MM DIPOLE MOMENT: {9.619481, 28.933431, -21.644820} (|D| = 37.392193) DEBYE TOT DIPOLE MOMENT: {36.381488, 39.627665, -24.476247} (|D| = 59.102040) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740157011 -761.3740157011 0.0004982206 2.42 2 -761.3740171340 -0.0000014329 0.0001765585 1.71 3 -761.3740173041 -0.0000001700 0.0000689555 1.59 4 -761.3740173352 -0.0000000312 0.0000165168 1.56 5 -761.3740173368 -0.0000000016 0.0000099564 1.43 6 -761.3740173371 -0.0000000003 0.0000051864 1.38 7 -761.3740173371 -0.0000000000 0.0000025465 1.31 8 -761.3740173371 0.0000000001 0.0000010308 1.25 9 -761.3740173370 0.0000000000 0.0000003974 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3740173372 Singlet state 1 energy: -761.43281136115957 Singlet state 1 weight: 0.33333333333333 0.97647408567655 X56 X57 -0.20027940719052 X57 X58 0.04955804606262 X56 A57 B58 0.04955804606262 X56 B57 A58 -0.02418975968739 X56 X58 Singlet state 2 energy: -761.39787531604941 Singlet state 2 weight: 0.33333333333333 -0.69432444678283 X56 A57 B58 -0.69432444678283 X56 B57 A58 0.13159097889770 X56 X58 0.06071384748448 A56 X57 B58 0.06071384748448 B56 X57 A58 -0.06034359239788 X57 X58 0.05840229638840 X56 X57 -0.04520187801701 A56 B57 X58 -0.04520187801701 B56 A57 X58 Singlet state 3 energy: -761.29136533432165 Singlet state 3 weight: 0.33333333333333 0.64668745256593 A56 B57 X58 0.64668745256593 B56 A57 X58 0.23097930647393 X56 X58 0.22598387146304 A56 X57 B58 0.22598387146304 B56 X57 A58 -0.08958125544330 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43281136 2 singlet -761.39787532 0.03493605 0.95065800 1304.19373533 3 singlet -761.29136533 0.14144603 3.84894159 322.12549330 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8791 8.1979 -2.0583 24.3904 2 10.6390 2.7026 4.1256 11.7266 3 11.5032 2.8864 5.0295 12.8822 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4260 0.6942 -0.6824 1.7266 0.0694 1 -> 3 -0.7707 -0.3361 -0.0525 0.8424 0.0669 2 -> 3 1.5118 0.6789 0.0719 1.6588 0.1954 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3249 -0.3251 H 0.2453 0.2453 0.2453 H 0.1962 0.1960 0.1956 C 0.6919 0.6114 0.6127 N -0.8669 -0.8791 -0.8346 N -0.6885 -0.6950 -0.6979 C 0.8592 0.7123 0.6157 O -0.8874 -0.9390 -0.9245 C 0.1976 0.0955 0.3529 C 0.0041 -0.4154 -0.6228 H 0.2104 0.2185 0.2207 C -0.2869 0.1138 0.1030 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1641 -0.1549 -0.1569 H 0.2195 0.2169 0.2148 C -0.3730 -0.2362 -0.2453 H 0.2317 0.2312 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2178 0.2175 0.2170 C 0.5074 0.5805 0.5880 O -0.9277 -0.8424 -0.8383 H 0.2172 0.2171 0.2171 H 0.2234 0.2198 0.2188 H 0.2019 0.2016 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0749 0.1072 1 -> 3 0.1221 0.0522 0.0183 0.1341 0.0847 2 -> 3 -0.1973 -0.0854 -0.0219 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0907 0.1951 -0.0100 0.2153 -0.3443 1 -> 3 0.0869 -0.1170 -0.0138 0.1464 0.0301 2 -> 3 -0.1095 0.2200 0.0139 0.2462 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2701 1.2192 0.6641 -4.5337 -1.2375 0.4857 5.4224 1 -> 3 -0.9270 1.1705 0.7538 -2.0008 -0.4149 -0.5170 2.6908 2 -> 3 1.8592 -2.2849 -1.4407 4.0574 0.7770 1.1463 5.3975 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462128276 1.52 2 0.0214490645 1.45 3 0.0108857554 1.39 4 0.0028923269 1.34 5 0.0015054465 1.27 6 0.0004664258 1.23 7 0.0001953796 1.14 8 0.0000815662 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 65.49 sec ---------------------------- Energy calculation finished, energy: -7.613978753E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 113 Energy 5.5112E-06 Target: 1.0000E-06 converged? no Max step 1.1979E-02 Target: 1.8000E-03 converged? no RMS step 2.7939E-04 Target: 1.2000E-03 converged? yes Max grad 8.0921E-05 Target: 4.5000E-04 converged? yes RMS grad 2.3110E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8534E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 113 is 8.782e-04 DFTD Energy: -0.2227582 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.85e-04 <<< >>> Purifying P... IDMP = 1.15e-06 <<< >>> Purifying P... IDMP = 2.54e-12 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3769350339 -757.1412448657 -757.1412448657 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1412448657 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957244601 DISPERSION CONTRIBUTION TO ENERGY: -0.2227581752 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020983, 0.486877} ANGS QM DIPOLE MOMENT: {26.762750, 10.691678, -2.831070} (|D| = 28.958103) DEBYE MM DIPOLE MOMENT: {9.619368, 28.931497, -21.642862} (|D| = 37.389534) DEBYE TOT DIPOLE MOMENT: {36.382119, 39.623176, -24.473932} (|D| = 59.098460) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740137229 -761.3740137229 0.0002381020 2.51 2 -761.3740140400 -0.0000003170 0.0000832105 1.60 3 -761.3740140772 -0.0000000373 0.0000328209 1.48 4 -761.3740140840 -0.0000000067 0.0000080200 1.57 5 -761.3740140844 -0.0000000004 0.0000044361 1.34 6 -761.3740140844 -0.0000000001 0.0000024004 1.26 7 -761.3740140844 0.0000000001 0.0000011352 1.21 8 -761.3740140843 0.0000000000 0.0000004910 1.12 Canonicalizing Orbitals... State Averaged Energy: -761.3740140847 Singlet state 1 energy: -761.43280065330941 Singlet state 1 weight: 0.33333333333333 0.97646862148043 X56 X57 -0.20029923258838 X57 X58 0.04957690583481 X56 A57 B58 0.04957690583481 X56 B57 A58 -0.02418896457590 X56 X58 Singlet state 2 energy: -761.39787303010098 Singlet state 2 weight: 0.33333333333333 -0.69432592814362 X56 A57 B58 -0.69432592814362 X56 B57 A58 0.13157461253320 X56 X58 0.06069415578547 A56 X57 B58 0.06069415578547 B56 X57 A58 -0.06034790609915 X57 X58 0.05842930427477 X56 X57 -0.04520905821913 A56 B57 X58 -0.04520905821913 B56 A57 X58 Singlet state 3 energy: -761.29136857073786 Singlet state 3 weight: 0.33333333333333 0.64671643232548 A56 B57 X58 0.64671643232548 B56 A57 X58 0.23093152952075 X56 X58 0.22592875774877 A56 X57 B58 0.22592875774877 B56 X57 A58 -0.08956606230252 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43280065 2 singlet -761.39787303 0.03492762 0.95042883 1304.50820825 3 singlet -761.29136857 0.14143208 3.84856214 322.15725274 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8789 8.1960 -2.0577 24.3896 2 10.6386 2.7018 4.1268 11.7265 3 11.5032 2.8856 5.0307 12.8825 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4261 0.6940 -0.6825 1.7266 0.0694 1 -> 3 -0.7706 -0.3359 -0.0525 0.8423 0.0669 2 -> 3 1.5120 0.6787 0.0718 1.6589 0.1954 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3249 -0.3251 H 0.2453 0.2453 0.2453 H 0.1962 0.1960 0.1957 C 0.6919 0.6114 0.6127 N -0.8669 -0.8791 -0.8346 N -0.6885 -0.6949 -0.6979 C 0.8592 0.7123 0.6158 O -0.8875 -0.9390 -0.9245 C 0.1975 0.0955 0.3529 C 0.0042 -0.4154 -0.6228 H 0.2104 0.2185 0.2207 C -0.2869 0.1138 0.1030 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1641 -0.1549 -0.1569 H 0.2195 0.2169 0.2148 C -0.3730 -0.2362 -0.2453 H 0.2317 0.2311 0.2307 C -0.3642 -0.2580 -0.2494 H 0.2178 0.2174 0.2170 C 0.5074 0.5805 0.5880 O -0.9277 -0.8423 -0.8383 H 0.2172 0.2171 0.2171 H 0.2234 0.2197 0.2188 H 0.2019 0.2016 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0316 0.0288 0.0749 0.1071 1 -> 3 0.1221 0.0522 0.0183 0.1341 0.0847 2 -> 3 -0.1973 -0.0854 -0.0219 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0907 0.1951 -0.0100 0.2153 -0.3443 1 -> 3 0.0869 -0.1170 -0.0139 0.1464 0.0301 2 -> 3 -0.1095 0.2200 0.0140 0.2462 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2696 1.2195 0.6638 -4.5341 -1.2369 0.4857 5.4224 1 -> 3 -0.9268 1.1705 0.7537 -2.0007 -0.4148 -0.5169 2.6905 2 -> 3 1.8590 -2.2853 -1.4407 4.0577 0.7768 1.1464 5.3978 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462120779 1.51 2 0.0214462655 1.44 3 0.0108829394 1.38 4 0.0028921733 1.32 5 0.0015053301 1.26 6 0.0004662919 1.22 7 0.0001953093 1.13 8 0.0000815362 1.06 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.90 sec ---------------------------- Energy calculation finished, energy: -7.613978730E+02 Converting Cartesians to HDLC Testing convergence in cycle 114 Energy 2.2859E-06 Target: 1.0000E-06 converged? no Max step 5.6276E-03 Target: 1.8000E-03 converged? no RMS step 1.3783E-04 Target: 1.2000E-03 converged? yes Max grad 7.8914E-05 Target: 4.5000E-04 converged? yes RMS grad 2.6068E-06 Target: 3.0000E-04 converged? yes Predicted step length 6.2907E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 114 is 2.379e-04 DFTD Energy: -0.2227585 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.24e-04 <<< >>> Purifying P... IDMP = 1.26e-06 <<< >>> Purifying P... IDMP = 2.66e-15 <<< 1 0.3769439135 -757.1412463719 -757.1412463719 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1412463719 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957259664 DISPERSION CONTRIBUTION TO ENERGY: -0.2227584959 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020983, 0.486877} ANGS QM DIPOLE MOMENT: {26.763064, 10.691021, -2.831359} (|D| = 28.958179) DEBYE MM DIPOLE MOMENT: {9.619271, 28.930242, -21.641824} (|D| = 37.387937) DEBYE TOT DIPOLE MOMENT: {36.382334, 39.621264, -24.473183} (|D| = 59.097000) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740171462 -761.3740171462 0.0000687204 2.41 2 -761.3740171720 -0.0000000258 0.0000230663 1.52 3 -761.3740171748 -0.0000000028 0.0000093163 1.50 4 -761.3740171753 -0.0000000005 0.0000022886 1.36 5 -761.3740171753 -0.0000000000 0.0000009957 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3740171754 Singlet state 1 energy: -761.43280482871955 Singlet state 1 weight: 0.33333333333333 0.97646902533643 X56 X57 -0.20030618847449 X57 X58 0.04956155007772 X56 A57 B58 0.04956155007772 X56 B57 A58 -0.02418030001735 X56 X58 Singlet state 2 energy: -761.39787619810875 Singlet state 2 weight: 0.33333333333333 -0.69433022992810 X56 A57 B58 -0.69433022992810 X56 B57 A58 0.13155538937943 X56 X58 0.06068386502124 A56 X57 B58 0.06068386502124 B56 X57 A58 -0.06033738080482 X57 X58 0.05840836372976 X56 X57 -0.04520532998117 A56 B57 X58 -0.04520532998117 B56 A57 X58 Singlet state 3 energy: -761.29137049940925 Singlet state 3 weight: 0.33333333333333 0.64673444029366 A56 B57 X58 0.64673444029366 B56 A57 X58 0.23088945388976 X56 X58 0.22590196683107 A56 X57 B58 0.22590196683107 B56 X57 A58 -0.08955074083613 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43280483 2 singlet -761.39787620 0.03492863 0.95045624 1304.47058397 3 singlet -761.29137050 0.14143433 3.84862328 322.15213514 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8796 8.1958 -2.0582 24.3903 2 10.6384 2.7016 4.1268 11.7262 3 11.5034 2.8854 5.0306 12.8826 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4259 0.6939 -0.6823 1.7263 0.0694 1 -> 3 -0.7705 -0.3358 -0.0524 0.8422 0.0669 2 -> 3 1.5121 0.6786 0.0718 1.6589 0.1954 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5487 -0.5501 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3249 -0.3251 H 0.2453 0.2453 0.2453 H 0.1962 0.1960 0.1957 C 0.6919 0.6114 0.6127 N -0.8669 -0.8791 -0.8347 N -0.6885 -0.6949 -0.6979 C 0.8592 0.7122 0.6158 O -0.8874 -0.9390 -0.9245 C 0.1975 0.0954 0.3529 C 0.0042 -0.4154 -0.6229 H 0.2104 0.2185 0.2207 C -0.2869 0.1138 0.1030 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1641 -0.1549 -0.1569 H 0.2195 0.2169 0.2148 C -0.3730 -0.2362 -0.2453 H 0.2317 0.2311 0.2307 C -0.3642 -0.2579 -0.2494 H 0.2178 0.2174 0.2170 C 0.5074 0.5805 0.5880 O -0.9277 -0.8423 -0.8383 H 0.2172 0.2171 0.2171 H 0.2234 0.2197 0.2188 H 0.2019 0.2016 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0616 -0.0315 0.0288 0.0749 0.1071 1 -> 3 0.1221 0.0521 0.0183 0.1340 0.0847 2 -> 3 -0.1973 -0.0853 -0.0219 0.2161 0.2923 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0907 0.1950 -0.0099 0.2153 -0.3443 1 -> 3 0.0869 -0.1170 -0.0139 0.1464 0.0301 2 -> 3 -0.1095 0.2201 0.0140 0.2462 0.0236 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2692 1.2194 0.6637 -4.5335 -1.2366 0.4856 5.4216 1 -> 3 -0.9266 1.1704 0.7535 -2.0004 -0.4147 -0.5168 2.6901 2 -> 3 1.8589 -2.2854 -1.4407 4.0578 0.7768 1.1464 5.3980 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462130274 1.52 2 0.0214467803 1.45 3 0.0108829495 1.39 4 0.0028922462 1.34 5 0.0015053857 1.27 6 0.0004663066 1.22 7 0.0001953167 1.14 8 0.0000815455 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 58.42 sec ---------------------------- Energy calculation finished, energy: -7.613978762E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 115 Energy 3.1680E-06 Target: 1.0000E-06 converged? no Max step 1.5439E-03 Target: 1.8000E-03 converged? yes RMS step 4.6782E-05 Target: 1.2000E-03 converged? yes Max grad 5.1263E-05 Target: 4.5000E-04 converged? yes RMS grad 1.9625E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.9823E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 115 is 6.417e-04 DFTD Energy: -0.2227582 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.04e-03 <<< >>> Purifying P... IDMP = 1.57e-06 <<< >>> Purifying P... IDMP = 4.76e-12 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3769485852 -757.1411849528 -757.1411849528 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1411849528 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7956645472 DISPERSION CONTRIBUTION TO ENERGY: -0.2227582058 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486877} ANGS QM DIPOLE MOMENT: {26.762172, 10.688495, -2.831112} (|D| = 28.956398) DEBYE MM DIPOLE MOMENT: {9.618621, 28.927840, -21.639599} (|D| = 37.384623) DEBYE TOT DIPOLE MOMENT: {36.380793, 39.616336, -24.470711} (|D| = 59.091724) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740098333 -761.3740098333 0.0001948807 2.41 2 -761.3740100463 -0.0000002130 0.0000619099 1.63 3 -761.3740100696 -0.0000000232 0.0000247325 1.52 4 -761.3740100739 -0.0000000043 0.0000095625 1.45 5 -761.3740100744 -0.0000000005 0.0000039289 1.38 6 -761.3740100744 -0.0000000000 0.0000023107 1.35 7 -761.3740100744 0.0000000001 0.0000012268 1.24 8 -761.3740100742 0.0000000002 0.0000005436 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3740100746 Singlet state 1 energy: -761.43279200481265 Singlet state 1 weight: 0.33333333333333 0.97646611836997 X56 X57 -0.20030914808507 X57 X58 0.04959107311916 X56 A57 B58 0.04959107311916 X56 B57 A58 -0.02416119720288 X56 X58 Singlet state 2 energy: -761.39787722521464 Singlet state 2 weight: 0.33333333333333 -0.69434343768405 X56 A57 B58 -0.69434343768405 X56 B57 A58 0.13148473559644 X56 X58 0.06062615623639 A56 X57 B58 0.06062615623639 B56 X57 A58 -0.06032006275214 X57 X58 0.05845197176019 X56 X57 -0.04516603138555 A56 B57 X58 -0.04516603138555 B56 A57 X58 Singlet state 3 energy: -761.29136099378070 Singlet state 3 weight: 0.33333333333333 0.64683956090781 A56 B57 X58 0.64683956090781 B56 A57 X58 0.23066628380435 X56 X58 0.22573385692718 A56 X57 B58 0.22573385692718 B56 X57 A58 -0.08946036278897 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43279200 2 singlet -761.39787723 0.03491478 0.95007934 1304.98807939 3 singlet -761.29136099 0.14143101 3.84853298 322.15969353 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8779 8.1936 -2.0574 24.3879 2 10.6353 2.6998 4.1284 11.7235 3 11.4996 2.8832 5.0325 12.8794 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4254 0.6935 -0.6821 1.7257 0.0693 1 -> 3 -0.7702 -0.3356 -0.0523 0.8417 0.0668 2 -> 3 1.5124 0.6785 0.0716 1.6592 0.1955 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5486 -0.5500 -0.5502 H 0.2073 0.2046 0.2046 C -0.3249 -0.3248 -0.3251 H 0.2453 0.2453 0.2453 H 0.1963 0.1960 0.1957 C 0.6919 0.6114 0.6127 N -0.8669 -0.8791 -0.8347 N -0.6885 -0.6949 -0.6979 C 0.8592 0.7122 0.6157 O -0.8874 -0.9389 -0.9245 C 0.1976 0.0955 0.3530 C 0.0042 -0.4154 -0.6229 H 0.2104 0.2185 0.2206 C -0.2869 0.1138 0.1031 C -0.2327 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1641 -0.1549 -0.1569 H 0.2195 0.2169 0.2147 C -0.3731 -0.2362 -0.2453 H 0.2317 0.2311 0.2307 C -0.3642 -0.2580 -0.2494 H 0.2177 0.2174 0.2169 C 0.5074 0.5805 0.5879 O -0.9275 -0.8422 -0.8381 H 0.2172 0.2171 0.2171 H 0.2234 0.2197 0.2187 H 0.2019 0.2016 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0315 0.0287 0.0749 0.1070 1 -> 3 0.1221 0.0521 0.0183 0.1340 0.0846 2 -> 3 -0.1974 -0.0853 -0.0219 0.2162 0.2924 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0908 0.1950 -0.0099 0.2153 -0.3441 1 -> 3 0.0868 -0.1169 -0.0139 0.1463 0.0301 2 -> 3 -0.1095 0.2201 0.0140 0.2462 0.0237 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2678 1.2186 0.6631 -4.5322 -1.2357 0.4855 5.4196 1 -> 3 -0.9259 1.1700 0.7532 -1.9993 -0.4144 -0.5167 2.6887 2 -> 3 1.8589 -2.2862 -1.4411 4.0582 0.7769 1.1469 5.3988 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462086559 1.49 2 0.0214395887 1.42 3 0.0108755758 1.36 4 0.0028908015 1.31 5 0.0015043782 1.24 6 0.0004659324 1.20 7 0.0001951441 1.11 8 0.0000814649 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.18 sec ---------------------------- Energy calculation finished, energy: -7.613978772E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 116 Energy 1.0271E-06 Target: 1.0000E-06 converged? no Max step 4.1094E-03 Target: 1.8000E-03 converged? no RMS step 1.4742E-04 Target: 1.2000E-03 converged? yes Max grad 1.1225E-04 Target: 4.5000E-04 converged? yes RMS grad 2.4536E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.2742E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 116 is 5.324e-04 DFTD Energy: -0.2227589 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.14e-03 <<< >>> Purifying P... IDMP = 1.78e-06 <<< >>> Purifying P... IDMP = 6.18e-12 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3770153372 -757.1412766983 -757.1412766983 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1412766983 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957562927 DISPERSION CONTRIBUTION TO ENERGY: -0.2227588768 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486877} ANGS QM DIPOLE MOMENT: {26.765053, 10.688844, -2.834151} (|D| = 28.959486) DEBYE MM DIPOLE MOMENT: {9.618272, 28.927309, -21.639415} (|D| = 37.384016) DEBYE TOT DIPOLE MOMENT: {36.383325, 39.616153, -24.473566} (|D| = 59.094343) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740171504 -761.3740171504 0.0003707564 2.40 2 -761.3740174347 -0.0000002843 0.0001060470 1.60 3 -761.3740174644 -0.0000000297 0.0000548465 1.49 4 -761.3740174718 -0.0000000074 0.0000139536 1.40 5 -761.3740174726 -0.0000000008 0.0000076370 1.32 6 -761.3740174728 -0.0000000002 0.0000041596 1.30 7 -761.3740174730 -0.0000000001 0.0000019393 1.24 8 -761.3740174730 -0.0000000001 0.0000009970 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3740174730 Singlet state 1 energy: -761.43281782986764 Singlet state 1 weight: 0.33333333333333 0.97647500566315 X56 X57 -0.20033368852593 X57 X58 0.04945460384225 X56 A57 B58 0.04945460384225 X56 B57 A58 -0.02412256865900 X56 X58 Singlet state 2 energy: -761.39787678327139 Singlet state 2 weight: 0.33333333333333 -0.69435813055878 X56 A57 B58 -0.69435813055878 X56 B57 A58 0.13143206688872 X56 X58 0.06063841416012 A56 X57 B58 0.06063841416012 B56 X57 A58 -0.06026386074661 X57 X58 0.05825893755619 X56 X57 -0.04516255963859 A56 B57 X58 -0.04516255963859 B56 A57 X58 Singlet state 3 energy: -761.29135780583397 Singlet state 3 weight: 0.33333333333333 0.64683983626435 A56 B57 X58 0.64683983626435 B56 A57 X58 0.23063384283917 X56 X58 0.22574917639298 A56 X57 B58 0.22574917639298 B56 X57 A58 -0.08946329249776 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43281783 2 singlet -761.39787678 0.03494105 0.95079410 1304.00705212 3 singlet -761.29135781 0.14146002 3.84932247 322.09361960 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8852 8.1965 -2.0622 24.3961 2 10.6376 2.7009 4.1261 11.7251 3 11.5038 2.8851 5.0290 12.8822 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4242 0.6928 -0.6815 1.7242 0.0693 1 -> 3 -0.7699 -0.3353 -0.0523 0.8414 0.0668 2 -> 3 1.5126 0.6784 0.0717 1.6593 0.1955 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5486 -0.5500 -0.5501 H 0.2073 0.2046 0.2046 C -0.3249 -0.3248 -0.3251 H 0.2452 0.2452 0.2452 H 0.1963 0.1960 0.1957 C 0.6919 0.6114 0.6127 N -0.8670 -0.8791 -0.8347 N -0.6886 -0.6950 -0.6979 C 0.8592 0.7122 0.6157 O -0.8872 -0.9388 -0.9244 C 0.1976 0.0954 0.3529 C 0.0042 -0.4155 -0.6228 H 0.2104 0.2185 0.2206 C -0.2869 0.1139 0.1031 C -0.2328 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1641 -0.1549 -0.1569 H 0.2195 0.2169 0.2148 C -0.3729 -0.2361 -0.2452 H 0.2317 0.2312 0.2308 C -0.3641 -0.2578 -0.2493 H 0.2178 0.2175 0.2170 C 0.5073 0.5805 0.5880 O -0.9280 -0.8426 -0.8385 H 0.2172 0.2171 0.2171 H 0.2234 0.2197 0.2187 H 0.2019 0.2016 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0315 0.0287 0.0748 0.1069 1 -> 3 0.1220 0.0521 0.0183 0.1339 0.0846 2 -> 3 -0.1974 -0.0853 -0.0219 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0908 0.1949 -0.0099 0.2153 -0.3438 1 -> 3 0.0868 -0.1169 -0.0139 0.1463 0.0301 2 -> 3 -0.1095 0.2201 0.0141 0.2463 0.0238 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2665 1.2183 0.6629 -4.5297 -1.2348 0.4847 5.4165 1 -> 3 -0.9254 1.1695 0.7528 -1.9984 -0.4142 -0.5163 2.6875 2 -> 3 1.8588 -2.2864 -1.4410 4.0587 0.7768 1.1466 5.3991 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462169382 1.50 2 0.0214502299 1.42 3 0.0108840992 1.36 4 0.0028920537 1.31 5 0.0015053873 1.24 6 0.0004664768 1.20 7 0.0001954233 1.11 8 0.0000816388 1.05 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 63.19 sec ---------------------------- Energy calculation finished, energy: -7.613978768E+02 Converting Cartesians to HDLC Testing convergence in cycle 117 Energy 4.4194E-07 Target: 1.0000E-06 converged? yes Max step 3.3531E-03 Target: 1.8000E-03 converged? no RMS step 9.4759E-05 Target: 1.2000E-03 converged? yes Max grad 1.9859E-04 Target: 4.5000E-04 converged? yes RMS grad 3.4825E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2662E-03 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 117 is 1.336e-04 DFTD Energy: -0.2227579 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.16e-03 <<< >>> Purifying P... IDMP = 1.90e-06 <<< >>> Purifying P... IDMP = 4.77e-15 <<< 1 0.3769597319 -757.1412369589 -757.1412369589 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1412369589 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7957165534 DISPERSION CONTRIBUTION TO ENERGY: -0.2227578748 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.142322, -0.020982, 0.486877} ANGS QM DIPOLE MOMENT: {26.764130, 10.688161, -2.833098} (|D| = 28.958278) DEBYE MM DIPOLE MOMENT: {9.618973, 28.928051, -21.640058} (|D| = 37.385143) DEBYE TOT DIPOLE MOMENT: {36.383103, 39.616212, -24.473156} (|D| = 59.094076) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740140159 -761.3740140159 0.0001468072 2.41 2 -761.3740140528 -0.0000000370 0.0000407538 1.48 3 -761.3740140564 -0.0000000036 0.0000205974 1.39 4 -761.3740140575 -0.0000000011 0.0000052594 1.28 5 -761.3740140576 -0.0000000001 0.0000026146 1.21 6 -761.3740140577 -0.0000000000 0.0000011116 1.26 7 -761.3740140577 0.0000000000 0.0000005745 1.07 Canonicalizing Orbitals... State Averaged Energy: -761.3740140576 Singlet state 1 energy: -761.43280586518267 Singlet state 1 weight: 0.33333333333333 0.97647028136337 X56 X57 -0.20033265850443 X57 X58 0.04950559684390 X56 A57 B58 0.04950559684390 X56 B57 A58 -0.02413354916338 X56 X58 Singlet state 2 energy: -761.39787645366607 Singlet state 2 weight: 0.33333333333333 -0.69435469620459 X56 A57 B58 -0.69435469620459 X56 B57 A58 0.13143996809464 X56 X58 0.06062356374503 A56 X57 B58 0.06062356374503 B56 X57 A58 -0.06028213141999 X57 X58 0.05833151050853 X56 X57 -0.04516477087016 A56 B57 X58 -0.04516477087016 B56 A57 X58 Singlet state 3 energy: -761.29135985383732 Singlet state 3 weight: 0.33333333333333 0.64685465496998 A56 B57 X58 0.64685465496998 B56 A57 X58 0.23061553301111 X56 X58 0.22571867623678 A56 X57 B58 0.22571867623678 B56 X57 A58 -0.08945093664317 X57 X58 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43280587 2 singlet -761.39787645 0.03492941 0.95047749 1304.44142033 3 singlet -761.29135985 0.14144601 3.84894116 322.12552858 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 22.8827 8.1952 -2.0603 24.3931 2 10.6363 2.7003 4.1275 11.7243 3 11.5021 2.8843 5.0308 12.8812 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 1.4246 0.6930 -0.6818 1.7247 0.0693 1 -> 3 -0.7700 -0.3353 -0.0523 0.8415 0.0668 2 -> 3 1.5126 0.6784 0.0716 1.6593 0.1955 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5486 -0.5500 -0.5501 H 0.2073 0.2046 0.2046 C -0.3249 -0.3248 -0.3251 H 0.2452 0.2452 0.2453 H 0.1963 0.1961 0.1957 C 0.6919 0.6114 0.6127 N -0.8670 -0.8791 -0.8347 N -0.6885 -0.6950 -0.6979 C 0.8592 0.7122 0.6157 O -0.8873 -0.9389 -0.9244 C 0.1976 0.0954 0.3529 C 0.0042 -0.4155 -0.6229 H 0.2104 0.2185 0.2206 C -0.2869 0.1138 0.1031 C -0.2328 -0.2210 -0.2272 H 0.2342 0.2340 0.2340 C -0.1641 -0.1549 -0.1569 H 0.2195 0.2169 0.2148 C -0.3730 -0.2361 -0.2452 H 0.2317 0.2312 0.2307 C -0.3641 -0.2579 -0.2493 H 0.2178 0.2175 0.2170 C 0.5073 0.5805 0.5879 O -0.9278 -0.8424 -0.8384 H 0.2172 0.2171 0.2171 H 0.2234 0.2197 0.2187 H 0.2019 0.2016 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -0.0615 -0.0315 0.0287 0.0748 0.1069 1 -> 3 0.1220 0.0521 0.0183 0.1339 0.0846 2 -> 3 -0.1974 -0.0853 -0.0219 0.2162 0.2925 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.0908 0.1949 -0.0099 0.2153 -0.3439 1 -> 3 0.0868 -0.1169 -0.0139 0.1463 0.0301 2 -> 3 -0.1095 0.2201 0.0141 0.2463 0.0237 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 -2.2668 1.2185 0.6629 -4.5307 -1.2349 0.4849 5.4176 1 -> 3 -0.9254 1.1696 0.7528 -1.9986 -0.4142 -0.5164 2.6877 2 -> 3 1.8588 -2.2865 -1.4410 4.0587 0.7768 1.1468 5.3992 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0462141615 1.50 2 0.0214459033 1.42 3 0.0108803141 1.36 4 0.0028915299 1.35 5 0.0015049960 1.26 6 0.0004662615 1.23 7 0.0001953143 1.14 8 0.0000815758 1.07 Converged in 8 iterations: Total CASSCF Time ---------------------------- Total Time: 62.03 sec ---------------------------- Energy calculation finished, energy: -7.613978765E+02 Converting Cartesians to HDLC Testing convergence in cycle 118 Energy 3.2961E-07 Target: 1.0000E-06 converged? yes Max step 7.8856E-04 Target: 1.8000E-03 converged? yes RMS step 1.6853E-05 Target: 1.2000E-03 converged? yes Max grad 7.7468E-05 Target: 4.5000E-04 converged? yes RMS grad 1.9192E-06 Target: 3.0000E-04 converged? yes Converged! converged Destroying all HDLC residues DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Hybrid delocalised internal coordinates (HDLC) Number of atoms ................................ 6028 Number of input geometries ..................... 2 Variables to be optimised ...................... 18082 Restart information is written every ........... 10 steps This run has not been restarted. Number of energy evaluations on this processor . 118 Number of steps ................................ 118 Number of accepted steps / line searches ....... 118 Timing report ============= Module CPU time Wall clock time Total ................................. 9133.571 (100.00%) 8054.000 (100.00%) seconds Energy and Gradient ................... 8522.042 ( 93.30%) 7972.000 ( 98.98%) seconds Step direction ........................ 1.881 ( 0.02%) 2.000 ( 0.02%) seconds Coordinate transformation ............. 13.225 ( 0.14%) 12.000 ( 0.15%) seconds Checkpoint file I/O ................... 1.069 ( 0.01%) 8.000 ( 0.10%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Maximum memory usage ........................... 1.8242E+04 kB Writing out molden info 0.01575551879994 0.00458289847197 0.00730966277988 0.01023895423330 0.00482917108793 0.00606301595427 0.01636558095548 0.00285751538974 0.00491133185377 0.02775489148669 0.00329140710156 0.00183414802497 0.01059785084530 0.00023968262863 0.00155323165054 0.01912892601279 0.00998822742881 0.00204035829311 0.01658611559905 0.02590506402336 -0.01883303202031 0.01488323865662 0.00335678227521 0.00856665659299 0.00598117370391 -0.00037918866217 0.01755229033367 0.00837472058188 0.00162710070882 0.03011027851378 -0.00115945768935 0.00567388126346 -0.00386156525573 -0.00567179275232 -0.00089068115811 -0.00336531648474 -0.00678650560194 -0.00307268093191 -0.00367913430595 -0.00045175144915 -0.00421851710360 0.00028953437387 0.00106048340906 0.00562850197790 0.01152452933098 -0.00558459556811 0.01193029775118 0.00978354858119 0.00069093048501 -0.00917581336814 -0.00152016001865 -0.00199270455739 -0.00947889661546 -0.00373172218437 0.00414848518500 0.00775320073038 0.00920002209068 0.00483718278948 0.01460531994376 0.00841571382518 0.00618801922829 -0.00733300472286 -0.00341500367745 0.00497031881128 -0.01013111444004 -0.00621228520199 0.01491132429015 0.00383151126934 -0.00231879270122 0.03172327153385 0.00884487665127 0.00118998687590 0.01722784126932 0.00495561539777 0.01070709115109 0.01321083215511 -0.00013568888386 0.00765453701999 0.01303759105841 0.00676328113535 0.00619259242043 Total processing time: 8054.50 sec Job finished: Sat Mar 7 21:56:19 2020