ANHARMONIC CORRECTIONS TO VIBRATIONAL ENERGIES PETR BOUR'S PROGRAM Institute of Organic Chemistry and Biochemistry Academy of Sciences, Prague 1994-2009 File S4.OPT has been found. Options: ******** ENA3 VSCF PHASE ENA2 ENAS END States read int from STATES.SCR.TXT. Quartic contribution estimated Quartic interaction up to AABC type included Quartic off-diagonals estimated everywhere Phase integrals will be computed Sparse anharmonic fields expected - limit 1.0000000000000000E-003 cm-1 4000 lowest eigenvalues will be seeked 100 - limit for multiple excitation Cut-off limit for coupling parameter: OH = 0.00000000 Machine accuracy: 1.1102230246251565E-016 Input orientation: 3 8 0.0000000000 0.0000000000 0.1068080000 1 0.0000000000 0.7850170000 -0.4272320000 1 0.0000000000 -0.7850170000 -0.4272320000 3 atoms 15.99900000 15.99900000 15.99900000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 19 harmonic force fields expected Dipole 0.0000 0.0000 -0.9838 au (norm = 0.9838) Atomic polar tensor found 305 86 FILE.TEN found on disk, not overwritten Polarization Derivatives found FILE.TTT found, not overwritten Second derivatives found FILE.FC left on disk unchanged zero point finished Dipole 0.0000 0.0000 -0.9838 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 1( 1): 321 Geo check: X 1 0.050000 A Step set on the fly as 0.05000A ( 0.09449au) Dipole 0.0000 0.0000 -0.9857 au (norm = 0.9857) Atomic polar tensor found 622 124 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -0.9857 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 2( 2): 644 Geo check: Y 1 0.050000 A Dipole 0.0401 -0.9843 0.0000 au (norm = 0.9851) Atomic polar tensor found 939 124 Polarization Derivatives found Second derivatives found Dipole 0.0401 -0.9843 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 3( 3): 956 Geo check: Z 1 0.050000 A Dipole 0.0000 0.0000 -1.0229 au (norm = 1.0229) Atomic polar tensor found 1276 113 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -1.0229 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 4( 4): 1292 Geo check: X 2 0.050000 A Dipole -0.0006 -0.9841 0.0000 au (norm = 0.9841) Atomic polar tensor found 1588 131 Polarization Derivatives found Second derivatives found Dipole -0.0006 -0.9841 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 5( 5): 1612 Geo check: Y 2 0.050000 A Dipole -0.0200 -0.9747 0.0000 au (norm = 0.9749) Atomic polar tensor found 1908 119 Polarization Derivatives found Second derivatives found Dipole -0.0200 -0.9747 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 6( 6): 1925 Geo check: Z 2 0.050000 A Dipole 0.0128 -0.9617 0.0000 au (norm = 0.9618) Atomic polar tensor found 2221 120 Polarization Derivatives found Second derivatives found Dipole 0.0128 -0.9617 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 7( 7): 2238 Geo check: X 3 0.050000 A Dipole 0.0006 -0.9841 0.0000 au (norm = 0.9841) Atomic polar tensor found 2534 130 Polarization Derivatives found Second derivatives found Dipole 0.0006 -0.9841 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 8( 8): 2558 Geo check: Y 3 0.050000 A Dipole -0.0201 -0.9931 0.0000 au (norm = 0.9933) Atomic polar tensor found 2854 119 Polarization Derivatives found Second derivatives found Dipole -0.0201 -0.9931 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 9( 9): 2871 Geo check: Z 3 0.050000 A Dipole -0.0128 -0.9617 0.0000 au (norm = 0.9618) Atomic polar tensor found 3167 121 Polarization Derivatives found Second derivatives found Dipole -0.0128 -0.9617 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 10( 1): 3184 Geo check: X 1 -0.050000 A Dipole 0.0000 0.0000 -0.9857 au (norm = 0.9857) Atomic polar tensor found 3502 121 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -0.9857 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 11( 2): 3524 Geo check: Y 1 -0.050000 A Dipole -0.0401 -0.9843 0.0000 au (norm = 0.9851) Atomic polar tensor found 3819 121 Polarization Derivatives found Second derivatives found Dipole -0.0401 -0.9843 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 12( 3): 3836 Geo check: Z 1 -0.050000 A Dipole 0.0000 0.0000 -0.9385 au (norm = 0.9385) Atomic polar tensor found 4156 110 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -0.9385 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 13( 4): 4172 Geo check: X 2 -0.050000 A Dipole -0.0006 -0.9841 0.0000 au (norm = 0.9841) Atomic polar tensor found 4468 130 Polarization Derivatives found Second derivatives found Dipole -0.0006 -0.9841 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 14( 5): 4492 Geo check: Y 2 -0.050000 A Dipole 0.0201 -0.9931 0.0000 au (norm = 0.9933) Atomic polar tensor found 4788 117 Polarization Derivatives found Second derivatives found Dipole 0.0201 -0.9931 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 15( 6): 4805 Geo check: Z 2 -0.050000 A Dipole -0.0145 -1.0037 0.0000 au (norm = 1.0038) Atomic polar tensor found 5102 119 Polarization Derivatives found Second derivatives found Dipole -0.0145 -1.0037 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 16( 7): 5119 Geo check: X 3 -0.050000 A Dipole 0.0006 -0.9841 0.0000 au (norm = 0.9841) Atomic polar tensor found 5415 129 Polarization Derivatives found Second derivatives found Dipole 0.0006 -0.9841 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 17( 8): 5439 Geo check: Y 3 -0.050000 A Dipole 0.0200 -0.9747 0.0000 au (norm = 0.9749) Atomic polar tensor found 5735 117 Polarization Derivatives found Second derivatives found Dipole 0.0200 -0.9747 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 18( 9): 5752 Geo check: Z 3 -0.050000 A Dipole 0.0145 -1.0037 0.0000 au (norm = 1.0038) Atomic polar tensor found 6049 118 Polarization Derivatives found Second derivatives found Dipole 0.0145 -1.0037 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 numeric apt analytic apt 0.00000 -0.97481 0.00000 0.00000 0.00000 0.00000 0.42430 0.00000 0.00000 -0.54992 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.44637 -0.44483 0.00000 0.48740 0.00000 0.00000 0.00000 0.00000 -0.21236 0.00000 0.09744 0.27496 0.00000 0.09730 0.14449 0.00000 0.22235 0.14453 0.00000 0.22242 0.00000 0.48740 0.00000 0.00000 0.00000 0.00000 -0.21236 0.00000 -0.09744 0.27496 0.00000 -0.09730 -0.14449 0.00000 0.22235 -0.14453 0.00000 0.22242 numeric PolDer analytic PolDer 1 1 1 1 0.00000 0.00000 1 1 1 2 0.00000 0.00000 1 1 1 3 0.00000 2.40484 1 1 2 1 0.00000 0.00000 1 1 2 2 0.00000 0.00000 1 1 2 3 0.00000 0.00000 1 1 3 1 0.00000 2.40484 1 1 3 2 0.00000 0.00000 1 1 3 3 0.00000 0.00000 1 2 1 1 0.00000 0.00000 1 2 1 2 0.00000 0.00000 1 2 1 3 0.00000 0.00000 1 2 2 1 0.00000 0.00000 1 2 2 2 0.00000 0.00000 1 2 2 3 0.00000 4.74979 1 2 3 1 0.00000 0.00000 1 2 3 2 0.00000 4.74979 1 2 3 3 0.00000 0.00000 1 3 1 1 0.00000 -0.55616 1 3 1 2 0.00000 0.00000 1 3 1 3 0.00000 0.00000 1 3 2 1 0.00000 0.00000 1 3 2 2 0.00000 5.84665 1 3 2 3 0.00000 0.00000 1 3 3 1 0.00000 0.00000 1 3 3 2 0.00000 0.00000 1 3 3 3 0.00000 6.19538 2 1 1 1 0.00000 0.00000 2 1 1 2 0.00000 1.75803 2 1 1 3 0.00000 -1.20242 2 1 2 1 0.00000 1.75803 2 1 2 2 0.00000 0.00000 2 1 2 3 0.00000 0.00000 2 1 3 1 0.00000 -1.20242 2 1 3 2 0.00000 0.00000 2 1 3 3 0.00000 0.00000 2 2 1 1 0.00000 -0.35166 2 2 1 2 0.00000 0.00000 2 2 1 3 0.00000 0.00000 2 2 2 1 0.00000 0.00000 2 2 2 2 0.00000 5.48335 2 2 2 3 0.00000 -2.37490 2 2 3 1 0.00000 0.00000 2 2 3 2 0.00000 -2.37490 2 2 3 3 0.00000 0.77734 2 3 1 1 0.00000 0.27808 2 3 1 2 0.00000 0.00000 2 3 1 3 0.00000 0.00000 2 3 2 1 0.00000 0.00000 2 3 2 2 0.00000 -2.92332 2 3 2 3 0.00000 2.55566 2 3 3 1 0.00000 0.00000 2 3 3 2 0.00000 2.55566 2 3 3 3 0.00000 -3.09769 3 1 1 1 0.00000 0.00000 3 1 1 2 0.00000 -1.75803 3 1 1 3 0.00000 -1.20242 3 1 2 1 0.00000 -1.75803 3 1 2 2 0.00000 0.00000 3 1 2 3 0.00000 0.00000 3 1 3 1 0.00000 -1.20242 3 1 3 2 0.00000 0.00000 3 1 3 3 0.00000 0.00000 3 2 1 1 0.00000 0.35166 3 2 1 2 0.00000 0.00000 3 2 1 3 0.00000 0.00000 3 2 2 1 0.00000 0.00000 3 2 2 2 0.00000 -5.48335 3 2 2 3 0.00000 -2.37490 3 2 3 1 0.00000 0.00000 3 2 3 2 0.00000 -2.37490 3 2 3 3 0.00000 -0.77734 3 3 1 1 0.00000 0.27808 3 3 1 2 0.00000 0.00000 3 3 1 3 0.00000 0.00000 3 3 2 1 0.00000 0.00000 3 3 2 2 0.00000 -2.92332 3 3 2 3 0.00000 -2.55566 3 3 3 1 0.00000 0.00000 3 3 3 2 0.00000 -2.55566 3 3 3 3 0.00000 -3.09769 File G2.OUT with second property derivs not found. Selected quartic and cubic cartesians written into SCR.44 and SCR.33 Limit 3: 0.000000 Limit 4: 0.000000 Number of selected cubics : 729(100%), total 729 Number of selected quartics: 729(100%), total 729 Harmonic ff read from FILE.FC 3 atoms in harmonic masses: 1 1 16.00 1 2 16.00 1 3 16.00 2 4 1.01 2 5 1.01 2 6 1.01 3 7 1.01 3 8 1.01 3 9 1.01 Projecting out zero vibrations frequencies (cm-1): 1 0.00 2 0.00 3 0.00 4 0.00 5 0.00 6 0.00 7 1736.57 8 3991.22 9 4148.13 Symmetry: C1 group # 1 group order: 1 # of symmetry species: 1 Character table: A 1 Symmetry species of normal modes: 7 1736.57 1 A 8 3991.22 1 A 9 4148.13 1 A Thermochemistry parameters -------------------------------------------------------------------------------- The harmonic limit Vibrational contributions: Internal energy 0K : U0 = 14123.05556 cal/mol Internal energy 298K : U = 14124.19503 cal/mol Entropy 298K : S = 0.00428 cal/mol/K Heat capacity 298K : C = 0.03203 cal/mol/K Partition function : Qv = 3.00023 Gibbs free energy : G = 14122.91965 cal/mol/K -------------------------------------------------------------------------------- S-Matrix Orthonormality Test St.AM.S=1 tol = 0.1000E-03 passed Diagonal test St.F.S=w(diag) passed DOCQ in core called 729 cartesians read in Sum rule for cubics - X Y Z 0.0000000529 0.0000000000 0.4362260000 0.0000000000 0.0000000000 0.4364114300 cx have beed symmetrized Sum rule for cubics - X Y Z 0.0000000176 0.0000000000 0.4315312800 0.0000000000 0.0000000000 0.4315931633 Sum rule for cubics - X Y Z 0.0000000176 0.0000000000 0.4315312800 0.0000000000 0.0000000000 0.4315931633 Number of normal cubics 10 Selected 10 Limit 0.0000000 Writen in CQQ.SCR.TXT doDQI (in core) called 729 cartesians read in Sum rule for quartics - X Y Z 1.2789855600 0.0000000000 0.0000000000 1.2789833000 0.0000000000 0.0000000000 cx have beed symmetrized iijk=iikj Sum rule for quartics - X Y Z 1.2789855600 0.0000000000 0.0000000000 1.2789833000 0.0000000000 0.0000000000 cx/diag have beed symmetrized iijj=jjii Sum rule for quartics - X Y Z 1.2789855600 0.0000000000 0.0000000000 1.2789833000 0.0000000000 0.0000000000 Sum rule for quartics - X Y Z 1.2789855600 0.0000000000 0.0000000000 1.2789833000 0.0000000000 0.0000000000 transformation to normal modes finished Number of normal quartics 18 Selected 18 Limit 0.0000000 Writen in DQQ.SCR.TXT DOD2QI in core called D42C.SCR not found Transformation of tensor derivatives sum rule - APT 1 0.974808 0.000000 0.000000 -0.974809 0.000000 0.000000 sum rule - APT 2 0.000000 0.549917 0.000000 0.000000 -0.549917 0.000000 sum rule - APT 3 0.000000 0.000000 0.444834 0.000000 0.000000 -0.444835 sum rule - AAT 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 sum rule - AAT 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 sum rule - AAT 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Normal dipolar derivatives in TEN1Q.SCR (ASCII TEN1Q.TXT.SCR) sum rule APTA 0.000000 0.000000 -0.525173 0.000000 0.000000 0.525220 second index 0.000000 0.000000 -0.525221 0.000000 0.000000 0.525220 sum rule AATA 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 second index 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 normal second dipolar derivatives in TENQ.SCR (text in TENQ.TXT.SCR) sum rule Alpha 0.000000 0.000000 0.556155 0.000000 0.000000 -0.556155 transformed polarizability derivatives in TTTQ.SCR TTQ.TXT.SCR written sum rule Alphaa -4.243951 0.000000 0.000000 4.250497 0.000000 0.000000 nm second polarizab derivatives in TTTAQ.SCR Phase integrals allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Mode A C D 2*E0 E1-E0 ------------------------------------------------- 7 1736.57 376.84 -83.69 1729.66 1707.63 3 190 5 8 3991.22 1865.81 782.49 3971.31 3919.52 3 188 8 9 4148.13 0.00 817.13 4173.55 4246.72 3 192 8 deallocate FFs Phase integrals-effective potentials allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Hi(eff)=w0/2 pi^2 +(A/2)q^2+Bq+(C/6)q^3+(D/24)q^4 Mode w0 A B C D 2*E0 E1-E0 ----------------------------------------------------------- 7 1736.6 1556.6 -112.5 376.8 -83.7 1642.2 1624.9 8 3991.2 4107.1 383.7 1865.8 782.5 3908.3 3901.3 9 4148.1 4250.7 0.0 0.0 817.1 4223.9 4295.4 deallocate FFs 7 1736.57 A 8 3991.22 A 9 4148.13 A allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Cubic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -117.24 0.00 0.00 -117.24 7 1736.57 1736.57 -92.25 24.99 1761.56 24.99 8 3991.22 3991.22 -446.41 -329.16 3662.06 -329.16 9 4148.13 4148.13 -477.46 -360.22 3787.91 -360.22 -------------------------------------------------------------------------------- Quartic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -65.05 0.00 0.00 -65.05 7 1736.57 1736.57 -48.25 -100.44 1661.12 -75.45 8 3991.22 3991.22 207.97 155.78 3817.83 -173.39 9 4148.13 4148.13 205.64 153.44 3941.36 -206.77 -------------------------------------------------------------------------------- Quartic off-diagonal corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -5.66 0.00 0.00 -70.71 7 1736.57 1736.57 -7.79 -2.13 1658.98 -77.58 8 3991.22 3991.22 -25.31 -19.65 3798.18 -193.04 9 4148.13 4148.13 -26.06 -20.40 3920.96 -227.17 -------------------------------------------------------------------------------- deallocate FFs PERTURBATIONAL CALCULATION ENA2 quartic T sparse T allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Cubic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -115.25 0.00 0.00 -115.25 7 1736.57 1736.57 -91.43 23.82 1760.39 23.82 8 3991.22 3991.22 -408.90 -293.65 3697.57 -293.65 9 4148.13 4148.13 -442.97 -327.72 3820.41 -327.72 -------------------------------------------------------------------------------- Quartic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -63.05 0.00 0.00 -63.05 7 1736.57 1736.57 -48.25 -100.44 1659.94 -76.63 8 3991.22 3991.22 207.97 155.78 3853.34 -137.88 9 4148.13 4148.13 205.64 153.44 3973.85 -174.28 -------------------------------------------------------------------------------- Quartic off-diagonal corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -5.66 0.00 0.00 -68.71 7 1736.57 1736.57 -7.78 -2.13 1657.82 -78.75 8 3991.22 3991.22 -25.29 -19.63 3833.71 -157.51 9 4148.13 4148.13 -26.03 -20.37 3953.48 -194.65 -------------------------------------------------------------------------------- deallocate FFs PERTURBATIONAL CALCULATION ENA2-sparse version quartic T sparse T allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 4 ground and first excited states 9 quartic constants generated 44 states 6 cubic constants generated 8 states, 56 total Cubic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -115.25 0.00 0.00 -115.25 7 1736.57 1736.57 -91.43 23.82 1760.39 23.82 8 3991.22 3991.22 -408.90 -293.65 3697.57 -293.65 9 4148.13 4148.13 -442.97 -327.72 3820.41 -327.72 -------------------------------------------------------------------------------- Quartic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -63.05 0.00 0.00 -63.05 7 1736.57 1736.57 -48.25 -100.44 1659.94 -76.63 8 3991.22 3991.22 207.97 155.78 3853.34 -137.88 9 4148.13 4148.13 205.64 153.44 3973.85 -174.28 -------------------------------------------------------------------------------- Quartic off-diagonal corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -5.66 0.00 0.00 -68.71 7 1736.57 1736.57 -7.78 -2.13 1657.82 -78.75 8 3991.22 3991.22 -25.29 -19.63 3833.71 -157.51 9 4148.13 4148.13 -26.03 -20.37 3953.48 -194.65 -------------------------------------------------------------------------------- States to be ordered according to the symmetry 56 states of A symmetry. 1 symmetry blocks found 1 : 1 - 56 3 FUNDAMENTALS 56 STATES IN THE HAMILTONIAN ws: STATES.SCR.TXT written deallocate FFs Properties by perturbation Coordinates from FILE.X SMATRIX from SMAT.SCR TENQ.SCR found PERTURBATIONAL CALCULATION ENA3 quartic T, sparse T, LEXCL100, N7 7, N 9 allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Ground state Normal mode averages : 7 0.01053 0.26445 33.42212 8 -0.20837 0.24024 13.21061 9 0.00000 0.24075 12.73784 1 0.00000000 0.00000000 0.10774314 1 0.00000000 0.79601660 -0.43465460 1 0.00000000 -0.79601660 -0.43465460 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98676 0.98676 0.00000 0.00000 -2.50808 2.50808 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98088 0.98088 0.00000 0.00000 -2.49313 2.49313 7 1736.57 cm-1 Normal mode averages : 7 -0.09781 0.79633 100.64094 8 -0.16618 0.24546 13.49751 9 0.00000 0.24658 13.04593 3 0.00000000 0.00000000 0.10649556 3 0.00000000 0.79919245 -0.42475207 3 0.00000000 -0.79919245 -0.42475207 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.97622 0.97622 0.00000 0.00000 -2.48128 2.48128 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.96079 0.96079 0.00000 0.00000 -2.44208 2.44208 8 3991.22 cm-1 Normal mode averages : 7 0.04576 0.27642 34.93420 8 -0.39192 0.70852 38.96036 9 0.00000 0.22876 12.10343 3 0.00000000 0.00000000 0.10882559 3 0.00000000 0.80438514 -0.44324641 3 0.00000000 -0.80438514 -0.44324641 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.99181 0.99181 0.00000 0.00000 -2.52092 2.52092 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98376 0.98376 0.00000 0.00000 -2.50045 2.50045 9 4148.13 cm-1 Normal mode averages : 7 0.10423 0.27833 35.17548 8 -0.41164 0.22778 12.52544 9 0.00000 0.70999 37.56416 3 0.00000000 0.00000000 0.10948675 3 0.00000000 0.80250170 -0.44849426 3 0.00000000 -0.80250170 -0.44849426 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.99747 0.99747 0.00000 0.00000 -2.53531 2.53531 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.99115 0.99115 0.00000 0.00000 -2.51923 2.51923 deallocate FFs EVSCF energies -------------------------------------------------------------------------------- 0 4897.08 0.00 1 6554.22 1657.14 2 8797.55 3900.47 3 8910.44 4013.37 -------------------------------------------------------------------------------- STATES.SCR.TXT found, RDST on, states read from disk cubic constants filled into vcc allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 CD loaded 56 states read-in from STATES.SCR.TXT Block 1 Symmetry 1 dohim called ISTART: 1 IEND: 56 ISB: 1 Kb: 1 N7: 7 SPARSE: T Diagonal Hamiltonian: line hii harmonic quartic subst. kinetic max. hij (i<>j), j -------------------------------------------------------------------------------- 1 52.19 0.00 52.19 0.00 0.00 2 1688.32 1736.57 -48.25 0.00 0.00 3 4199.19 3991.22 207.97 0.00 0.00 4 4353.77 4148.13 205.64 0.00 0.00 5 3313.98 3473.14 -159.16 0.00 0.00 6 6533.91 6946.27 -412.36 0.00 0.00 7 8128.19 8682.84 -554.65 0.00 0.00 8 4929.18 5209.70 -280.53 0.00 0.00 9 7294.33 7464.35 -170.03 0.00 0.00 10 10347.62 10937.49 -589.87 0.00 0.00 11 7422.26 7621.27 -199.00 0.00 0.00 12 10448.91 11094.40 -645.49 0.00 0.00 13 5751.99 5727.79 24.20 0.00 0.00 14 8826.20 9200.92 -374.72 0.00 0.00 15 9913.47 9719.01 194.47 0.00 0.00 16 12821.04 13192.14 -371.10 0.00 0.00 17 10156.17 9875.92 280.25 0.00 0.00 18 13037.09 13349.05 -311.96 0.00 0.00 19 8443.99 7982.44 461.56 0.00 0.00 20 11372.49 11455.57 -83.09 0.00 0.00 21 12786.61 11973.66 812.95 0.00 0.00 22 15548.46 15446.79 101.67 0.00 0.00 23 13144.07 12130.57 1013.50 0.00 0.00 24 15879.27 15603.70 275.57 0.00 0.00 25 8757.48 8296.26 461.22 0.00 0.00 26 11632.69 11769.40 -136.71 0.00 0.00 27 10200.32 10032.83 167.49 0.00 0.00 28 13054.60 13505.96 -451.36 0.00 0.00 29 13302.98 12287.48 1015.50 0.00 0.00 30 16011.54 15760.62 250.92 0.00 0.00 31 13263.34 12444.39 818.95 0.00 0.00 32 15945.26 15917.53 27.73 0.00 0.00 33 14172.77 13710.23 462.54 0.00 0.00 34 18529.87 17701.44 828.43 0.00 0.00 35 18975.45 17858.36 1117.09 0.00 0.00 36 17227.04 15964.88 1262.17 0.00 0.00 37 21765.28 19956.10 1809.19 0.00 0.00 38 22325.61 20113.01 2212.61 0.00 0.00 39 17946.28 16278.70 1667.58 0.00 0.00 40 19222.47 18015.27 1207.20 0.00 0.00 41 22687.40 20269.92 2417.48 0.00 0.00 42 22850.64 20426.83 2423.81 0.00 0.00 43 14662.49 14024.05 638.44 0.00 0.00 44 19270.95 18172.18 1098.77 0.00 0.00 45 17871.34 16592.52 1278.81 0.00 0.00 46 19120.88 18329.09 791.79 0.00 0.00 47 22815.33 20583.74 2231.59 0.00 0.00 48 22581.47 20740.65 1840.82 0.00 0.00 49 5893.25 5884.70 8.55 0.00 0.00 50 8940.82 9357.83 -417.01 0.00 0.00 51 8700.01 8139.35 560.66 0.00 0.00 52 11601.86 11612.48 -10.62 0.00 0.00 53 14516.90 13867.14 649.76 0.00 0.00 54 14609.53 14180.96 428.57 0.00 0.00 55 17685.94 16121.79 1564.15 0.00 0.00 56 18008.08 16435.61 1572.47 0.00 0.00 Hamiltonian written into 1A.SCR Cut of limit: 0.00000 cm-1 Number of elements bigger then cutoff: 537 ( 0.3%) Total number of elements : 1596 Memory required : 6 kbytes Average diagonal element: 12866.83 Average off diagonal element: 290.50 H done in 0 sec Direct method - Hamiltonian read from 1A.SCR diagonalization ok 56 eigenvalues smaller than 100000.00 Time: 0.00 sec From 56 eigenvalues 56 kept 1 1 -57.89355805939680 Eigenvector 1 1 56 56 2 2 1592.444935579271 Eigenvector 2 2 56 56 3 3 3190.186533263085 Eigenvector 3 3 56 56 4 4 3799.421004329400 Eigenvector 4 4 56 56 5 5 3931.369285964914 Eigenvector 5 5 56 56 6 6 4791.797454262642 Eigenvector 6 6 56 56 7 7 5422.234022738395 Eigenvector 7 7 56 56 8 8 5526.494693300243 Eigenvector 8 8 56 56 9 9 6392.882596414721 Eigenvector 9 9 56 56 10 10 7067.818010944478 Eigenvector 10 10 56 56 11 11 7140.541214201547 Eigenvector 11 11 56 56 12 12 7670.336247191471 Eigenvector 12 12 56 56 13 13 7789.796133152841 Eigenvector 13 13 56 56 14 14 7920.679430445186 Eigenvector 14 14 56 56 15 15 8181.915737269743 Eigenvector 15 15 56 56 16 16 8708.051223610413 Eigenvector 16 16 56 56 17 17 8731.228500543373 Eigenvector 17 17 56 56 18 18 9311.744681643482 Eigenvector 18 18 56 56 19 19 9405.022166282635 Eigenvector 19 19 56 56 20 20 9521.398327997309 Eigenvector 20 20 56 56 21 21 10284.03684174857 Eigenvector 21 21 56 56 22 22 10398.35152467843 Eigenvector 22 22 56 56 23 23 11007.17719366168 Eigenvector 23 23 56 56 24 24 11079.21907665568 Eigenvector 24 24 56 56 25 25 11122.56626115001 Eigenvector 25 25 56 56 26 26 11670.69283135639 Eigenvector 26 26 56 56 27 27 11804.50376539800 Eigenvector 27 27 56 56 28 28 11948.58005498125 Eigenvector 28 28 56 56 29 29 12011.33798417369 Eigenvector 29 29 56 56 30 30 12750.80334177730 Eigenvector 30 30 56 56 31 31 13075.19243492888 Eigenvector 31 31 56 56 32 32 13127.73590948878 Eigenvector 32 32 56 56 33 33 13478.26806492264 Eigenvector 33 33 56 56 34 34 13586.72944738158 Eigenvector 34 34 56 56 35 35 13716.63986569214 Eigenvector 35 35 56 56 36 36 13740.69644650884 Eigenvector 36 36 56 56 37 37 15782.35080739455 Eigenvector 37 37 56 56 38 38 15787.82320991660 Eigenvector 38 38 56 56 39 39 16225.48606398682 Eigenvector 39 39 56 56 40 40 16268.62122164110 Eigenvector 40 40 56 56 41 41 16287.23746056231 Eigenvector 41 41 56 56 42 42 16503.65867246582 Eigenvector 42 42 56 56 43 43 16521.06894683179 Eigenvector 43 43 56 56 44 44 16988.60955211698 Eigenvector 44 44 56 56 45 45 17008.19028351642 Eigenvector 45 45 56 56 46 46 18959.14960508918 Eigenvector 46 46 56 56 47 47 19784.21380575404 Eigenvector 47 47 56 56 48 48 19978.44701738251 Eigenvector 48 48 56 56 49 49 21561.92328928171 Eigenvector 49 49 56 56 50 50 21571.30983450948 Eigenvector 50 50 56 56 51 51 22395.60364772407 Eigenvector 51 51 56 56 52 52 23625.17598597588 Eigenvector 52 52 56 56 53 53 24737.12476977939 Eigenvector 53 53 56 56 54 54 25000.05944075832 Eigenvector 54 54 56 56 55 55 27356.08679550003 Eigenvector 55 55 56 56 56 56 27360.42274689413 Eigenvector 56 56 56 56 deallocate FFs 56 energies saved into EEO.SCR 56 energies read from EEO.SCR: 1 -57.89 2 1592.44 3 3190.19 4 3799.42 5 3931.37 6 4791.80 7 5422.23 8 5526.49 9 6392.88 10 7067.82 11 7140.54 12 7670.34 13 7789.80 14 7920.68 15 8181.92 16 8708.05 17 8731.23 18 9311.74 19 9405.02 20 9521.40 21 10284.04 22 10398.35 23 11007.18 24 11079.22 25 11122.57 26 11670.69 27 11804.50 28 11948.58 29 12011.34 30 12750.80 31 13075.19 32 13127.74 33 13478.27 34 13586.73 35 13716.64 36 13740.70 37 15782.35 38 15787.82 39 16225.49 40 16268.62 41 16287.24 42 16503.66 43 16521.07 44 16988.61 45 17008.19 46 18959.15 47 19784.21 48 19978.45 49 21561.92 50 21571.31 51 22395.60 52 23625.18 53 24737.12 54 25000.06 55 27356.09 56 27360.42 EIGEN.SCR written Thermochemistry Anharmonic parameters, contribution from first 0 states Not implemented yet