Reading Gaussian FormCheck Run Time: 0.0 seconds Calculating Overlap Run Time: 0.0 seconds Calculating KineticEnergy Run Time: 0.1 seconds Calculating PotentialEnergy and their derivatives Run Time: 6.6 seconds Calculating Core Hamiltonian Run Time: 0.0 seconds Calculating Dipole Matrix Run Time: 0.1 seconds Calculating Density Matrix Run Time: 0.0 seconds Transfering matrix from AO to MO Run Time: 0.0 seconds Calculating total one electron integral N-N= 2.032391759295E+02 E-N=-9.408372153676E+02 KE= 2.289296037929E+02 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 ********************************************************************** Population analysis using the CI one-particle density. ********************************************************************** Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.660156 -0.005361 -0.000000 -0.003088 2 Atom -14.660156 -0.005361 0.000000 0.003088 3 Atom -14.660164 -0.000000 -0.000000 0.006188 4 Atom -14.660156 0.005361 0.000000 0.003088 5 Atom -14.660156 0.005361 -0.000000 -0.003088 6 Atom -14.660164 -0.000000 0.000000 -0.006188 7 Atom -1.098858 -0.055822 0.000000 0.032222 8 Atom -1.098856 0.000000 -0.000000 0.064452 9 Atom -1.098858 0.055822 0.000000 0.032222 10 Atom -1.098858 0.055822 0.000000 -0.032222 11 Atom -1.098856 0.000000 0.000000 -0.064452 12 Atom -1.098858 -0.055822 -0.000000 -0.032222 ----------------------------------------------------------------- Run Time: 0.0 seconds Reading Gaussian Log file Run Time: 0.1 seconds Calculating transition dipole Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0000 -0.0000 -0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0010 0.0000 0.0000 3 0.0000 0.0000 -1.7541 3.0767 0.5748 4 -1.7541 -0.0000 -0.0000 3.0768 0.5748 5 -0.0000 -0.0000 -0.0000 0.0000 0.0000 6 -0.0000 -0.0000 -0.0000 0.0000 0.0000 7 -0.0000 0.0035 0.0000 0.0000 0.0000 8 0.0000 -0.1644 0.0000 0.0270 0.0054 9 -0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.0000 0.0000 -0.0000 0.0000 0.0000 11 0.0000 -0.0000 -0.0000 0.0000 0.0000 12 -0.0000 -0.0000 0.0000 0.0000 0.0000 13 -0.0000 0.0187 0.0000 0.0003 0.0001 14 0.0000 0.0000 -0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0000 -0.0000 -0.0000 0.0000 0.0000 17 -0.0000 -0.0000 -0.0000 0.0000 0.0000 18 -0.0000 0.0000 -0.0000 0.0000 0.0000 19 0.0000 -0.0000 -0.0000 0.0000 0.0000 20 -0.0000 -0.0000 0.0000 0.0000 0.0000 21 0.0000 -0.0000 -0.0000 0.0000 0.0000 22 -0.0000 -0.0000 0.0000 0.0000 0.0000 23 0.0000 0.0000 -0.0000 0.0000 0.0000 24 0.0000 -0.0000 0.0000 0.0000 0.0000 25 -0.0000 -0.0000 -0.0000 0.0000 0.0000 26 0.0000 -0.0000 -0.0000 0.0000 0.0000 27 0.0000 0.0000 -0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.0000 0.0000 29 0.0000 -0.0000 0.0000 0.0000 0.0000 30 0.0000 -0.0000 -0.0000 0.0000 0.0000 31 0.0000 -0.0000 0.0000 0.0000 0.0000 32 -0.0000 -0.0000 -0.0000 0.0000 0.0000 33 -0.0000 -0.0000 -0.0000 0.0000 0.0000 34 0.0000 -0.0000 -0.0000 0.0000 0.0000 35 0.0000 0.0125 -0.0000 0.0002 0.0000 36 0.0000 -0.0000 0.0000 0.0000 0.0000 37 0.0000 -0.0000 -0.0000 0.0000 0.0000 38 0.0010 0.0000 -0.0000 0.0000 0.0000 39 -0.0000 -0.0000 -0.9737 0.9482 0.3021 40 -0.9738 -0.0000 0.0000 0.9482 0.3021 41 -0.0000 -0.0000 -0.0076 0.0001 0.0000 42 -0.0000 -0.0000 -0.0000 0.0000 0.0000 43 -0.0000 0.0000 -0.0000 0.0000 0.0000 44 -0.0000 0.0000 -0.0000 0.0000 0.0000 45 -0.0000 -0.0000 0.0000 0.0000 0.0000 46 -0.0000 0.0000 0.0023 0.0000 0.0000 47 -0.8934 0.0000 0.0000 0.7982 0.2665 48 -0.0000 -0.0000 -0.8932 0.7978 0.2664 49 0.0000 0.0000 -0.0000 0.0000 0.0000 50 -0.0000 -0.0000 0.0000 0.0000 0.0000 Run Time: 0.0 seconds Root=1 to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 2 0.0000 -0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0000 0.0000 0.0000 4 0.0011 -0.0000 0.0007 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 -0.0000 0.0000 0.0000 7 0.0000 -0.0000 0.0000 0.0000 0.0000 8 0.0000 -0.0000 -0.0000 0.0000 0.0000 9 -0.0000 0.0000 -0.0000 0.0000 0.0000 10 -0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 -0.0000 -0.7032 0.4944 0.1108 12 -0.7032 0.0000 -0.0000 0.4945 0.1108 13 0.0000 0.0000 -0.0000 0.0000 0.0000 14 -0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0000 0.0000 0.0000 0.0000 0.0000 17 -0.0000 -0.0000 -0.0000 0.0000 0.0000 18 -0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 -0.0000 0.0000 0.0000 20 -0.0000 0.0230 -0.0000 0.0005 0.0001 21 -0.0000 0.0000 -1.5988 2.5563 0.6669 22 -1.5987 -0.0000 0.0000 2.5559 0.6669 23 0.0000 -0.0000 -0.0000 0.0000 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.0000 0.0003 -0.0000 0.0000 0.0000 26 0.0000 -0.0000 -0.0000 0.0000 0.0000 27 0.0000 -0.2572 -0.0000 0.0662 0.0181 28 -0.0000 0.0000 -0.0000 0.0000 0.0000 29 0.0000 -0.0000 0.3205 0.1027 0.0283 30 -0.3208 -0.0000 0.0000 0.1029 0.0284 31 -0.0000 -0.0000 0.0000 0.0000 0.0000 32 0.0000 -0.0000 -0.0000 0.0000 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0000 0.0000 0.0000 0.0000 0.0000 35 -0.0000 -0.0000 0.0000 0.0000 0.0000 36 0.0000 -0.0000 -0.0000 0.0000 0.0000 37 0.0000 -0.0000 -0.0000 0.0000 0.0000 38 0.5343 0.0000 0.3085 0.3806 0.1174 39 0.0000 -0.0000 -0.0000 0.0000 0.0000 40 0.0008 -0.0000 0.0005 0.0000 0.0000 41 -0.0000 -0.0000 0.0000 0.0000 0.0000 42 -0.0000 -0.0000 0.0000 0.0000 0.0000 43 -0.0000 -0.0000 -0.0000 0.0000 0.0000 44 -0.0000 -0.0000 -0.0000 0.0000 0.0000 45 0.0000 -0.0000 0.0000 0.0000 0.0000 46 -0.0000 -0.0000 0.0000 0.0000 0.0000 47 0.0000 -0.0000 0.0000 0.0000 0.0000 48 0.0000 -0.0000 0.0000 0.0000 0.0000 49 -0.0000 -0.0000 -0.0001 0.0000 0.0000 50 0.0291 0.0000 -0.0000 0.0008 0.0003 Run Time: 0.0 seconds Calculating HOne Derivatives Run Time: 0.1 seconds Calculating uRR and uGG and CI-One Properties ********************************************************************** Population analysis using the CI one-particle density. ********************************************************************** Dipole moment (field-independent basis, Debye): X= -9.7507 Y= -0.0000 Z= -5.6296 Tot= 11.2592 Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -15.629738 0.033427 -0.000000 0.019303 2 Atom -15.629738 0.033427 0.000000 -0.019303 3 Atom -15.629752 -0.000000 -0.000000 -0.038599 4 Atom -15.629738 -0.033427 0.000000 -0.019303 5 Atom -15.629738 -0.033427 -0.000000 0.019303 6 Atom -15.629752 -0.000000 0.000000 0.038599 7 Atom -1.517527 0.028608 0.000000 -0.016528 8 Atom -1.517527 0.000000 -0.000000 -0.033043 9 Atom -1.517527 -0.028608 0.000000 -0.016528 10 Atom -1.517527 -0.028608 0.000000 0.016528 11 Atom -1.517527 0.000000 0.000000 0.033043 12 Atom -1.517527 0.028608 -0.000000 0.016528 ----------------------------------------------------------------- Run Time: 0.0 seconds Calculating HT Transition Dipole Derivatives (Atomic Units) ------------------------------------------------------------------------------------------------------------------------------------------ Center ------------ dux/dR ------------ ------------ duy/dR ------------ ------------ duz/dR ------------ X Y Z X Y Z X Y Z ------------------------------------------------------------------------------------------------------------------------------------------ 1 Atom 2.402450 0.000000 -3.044827 0.000000 0.000042 -0.000000 0.267375 -0.000000 -2.407464 2 Atom 2.402449 -0.000000 3.044830 0.000000 0.000042 0.000000 1.046625 -0.000000 -0.131316 3 Atom -2.277327 -0.000000 1.118708 -0.000000 -0.000000 0.000000 0.494381 -0.000000 -0.000007 4 Atom -0.126549 -0.000000 -0.897580 0.000000 -0.000042 -0.000000 1.046617 0.000000 0.131312 5 Atom -0.126550 0.000000 0.897579 0.000000 -0.000042 -0.000000 0.267373 -0.000000 2.407460 6 Atom -2.277324 0.000000 -1.118709 0.000000 -0.000000 -0.000000 -3.124009 0.000000 -0.000004 7 Atom -0.022567 -0.000000 0.141674 -0.000000 0.000001 0.000000 -0.136856 -0.000000 0.081134 8 Atom -0.057706 -0.000000 -0.180113 -0.000000 0.000000 -0.000000 0.029700 -0.000000 -0.000001 9 Atom 0.080241 0.000000 0.041670 -0.000000 -0.000001 -0.000000 -0.136856 0.000000 -0.081136 10 Atom 0.080241 0.000000 -0.041670 0.000000 -0.000001 0.000000 0.170155 0.000000 -0.023399 11 Atom -0.057706 0.000000 0.180113 -0.000000 0.000000 0.000000 -0.096332 0.000000 -0.000001 12 Atom -0.022568 0.000000 -0.141674 0.000000 0.000001 -0.000000 0.170154 0.000000 0.023397 ------------------------------------------------------------------------------------------------------------------------------------------ Run Time: 0.0 seconds Total Run Time: 7.1 seconds