Process 0 of 1 is on dellman.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... cmd = /usr/bin/ssh dellman /home/emil/3.2_test/bin/get_hostid 18436876 > /scr/emil/scratch2/qchem311/lic.dat Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 EM64T Linux Version Q-chem begins on Tue Feb 3 12:51:40 2009 Parallel job on 1 processors Processing $rem in /home/emil/3.2_test/config/preferences. theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment A GMH & FCD calculation to analyze electron-transfer couplings in an ethylene-methaniminium cation $end $molecule 1 1 C 0.679952 0.000000 0.000000 N -0.600337 0.000000 0.000000 H 1.210416 0.940723 0.000000 H 1.210416 -0.940723 0.000000 H -1.131897 -0.866630 0.000000 H -1.131897 0.866630 0.000000 C -5.600337 0.000000 0.000000 C -6.937337 0.000000 0.000000 H -5.034682 0.927055 0.000000 H -5.034682 -0.927055 0.000000 H -7.502992 -0.927055 0.000000 H -7.502992 0.927055 0.000000 $end $rem EXCHANGE hf BASIS 6-31+G CIS_N_ROOTS 20 CIS_SINGLETS true CIS_TRIPLETS false STS_GMH true STS_FCD true STS_DONOR 1-6 STS_ACCEPTOR 7-12 MEM_STATIC 200 POP_MULLIKEN -1 $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.000000 0.000000 3.718346 2 N 0.000000 0.000000 2.438057 3 H 0.940723 0.000000 4.248810 4 H -0.940723 0.000000 4.248810 5 H -0.866630 0.000000 1.906497 6 H 0.866630 0.000000 1.906497 7 C 0.000000 0.000000 -2.561943 8 C 0.000000 0.000000 -3.898943 9 H 0.927055 0.000000 -1.996288 10 H -0.927055 0.000000 -1.996288 11 H -0.927055 0.000000 -4.464598 12 H 0.927055 0.000000 -4.464598 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 95.6451461013 hartrees There are 16 alpha and 16 beta electrons Requested basis set is 6-31+G There are 32 shells and 68 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 196 MB MEM_STATIC part 200 MB Distance Matrix (Angstroms) C ( 1) N ( 2) H ( 3) H ( 4) H ( 5) H ( 6) N ( 2) 1.280289 H ( 3) 1.079978 2.040536 H ( 4) 1.079978 2.040536 1.881446 H ( 5) 2.008443 1.016663 2.958539 2.343485 H ( 6) 2.008443 1.016663 2.343485 2.958539 1.733260 C ( 7) 6.280289 5.000000 6.875414 6.875414 4.551703 4.551703 C ( 8) 7.617289 6.337000 8.201880 8.201880 5.869768 5.869768 H ( 9) 5.789341 4.530215 6.245113 6.518423 4.295234 3.903253 H ( 10) 5.789341 4.530215 6.518423 6.245113 3.903253 4.295234 H ( 11) 8.235290 6.964630 8.911345 8.713419 6.371382 6.618773 H ( 12) 8.235290 6.964630 8.713419 8.911345 6.618773 6.371382 C ( 7) C ( 8) H ( 9) H ( 10) H ( 11) C ( 8) 1.337000 H ( 9) 1.086000 2.116489 H ( 10) 1.086000 2.116489 1.854110 H ( 11) 2.116489 1.086000 3.087115 2.468310 H ( 12) 2.116489 1.086000 2.468310 3.087115 1.854110 A cutoff of 1.0D-11 yielded 437 shell pairs There are 2132 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.06E-04 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000369 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -173.5647725509 1.06E-01 2 -172.2920127139 8.52E-03 3 -172.3510210759 2.65E-03 4 -172.3553275574 6.97E-04 5 -172.3557692585 2.33E-04 6 -172.3558052705 5.83E-05 7 -172.3558128768 2.07E-05 8 -172.3558134977 5.72E-06 9 -172.3558135377 1.65E-06 10 -172.3558135415 4.81E-07 11 -172.3558135417 1.20E-07 12 -172.3558135418 1.76E-08 13 -172.3558135418 2.32E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.80 s wall 0.81 s Direct RCIS calculation will be performed Singlet excitation energies requested CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.018940 0.002943 2 0 20 0.008126 0.001158 3 0 20 0.005668 0.001985 4 0 20 0.006923 0.002356 5 1 19 0.003206 0.001764 6 7 13 0.000727 0.000369 7 12 8 0.000138 0.000090 8 17 3 0.000026 0.000017 9 19 1 0.000008 0.000004 10 20 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- CIS Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 6.1622 Total energy for state 1: -172.129355350154 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.0840 Z Strength : 0.0011 D( 16) --> V( 1) amplitude = 0.9985 Excited state 2: excitation energy (eV) = 6.5784 Total energy for state 2: -172.114060963497 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.3297 Y 0.0000 Z Strength : 0.0175 D( 16) --> V( 2) amplitude = 0.7979 D( 16) --> V( 4) amplitude = -0.3660 D( 16) --> V( 6) amplitude = -0.4396 Excited state 3: excitation energy (eV) = 7.8205 Total energy for state 3: -172.068415489333 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.7451 Z Strength : 0.5835 D( 16) --> V( 5) amplitude = 0.3076 D( 16) --> V( 8) amplitude = 0.8387 D( 16) --> V( 11) amplitude = -0.2788 Excited state 4: excitation energy (eV) = 8.0195 Total energy for state 4: -172.061100575453 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 16) --> V( 3) amplitude = 0.5109 D( 16) --> V( 7) amplitude = 0.5953 D( 16) --> V( 10) amplitude = 0.5812 Excited state 5: excitation energy (eV) = 8.0649 Total energy for state 5: -172.059434385509 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.8018 Y 0.0000 Z Strength : 0.1270 D( 16) --> V( 2) amplitude = 0.4725 D( 16) --> V( 4) amplitude = 0.2503 D( 16) --> V( 6) amplitude = 0.4050 D( 16) --> V( 9) amplitude = 0.5747 D( 16) --> V( 12) amplitude = -0.4207 Excited state 6: excitation energy (eV) = 8.4906 Total energy for state 6: -172.043790247467 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.4775 Y 0.0000 Z Strength : 0.0474 D( 16) --> V( 2) amplitude = -0.3667 D( 16) --> V( 4) amplitude = -0.5091 D( 16) --> V( 6) amplitude = -0.3515 D( 16) --> V( 9) amplitude = 0.6269 D( 16) --> V( 16) amplitude = 0.2209 Excited state 7: excitation energy (eV) = 8.7569 Total energy for state 7: -172.034003037438 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 11) --> V( 1) amplitude = 0.9570 Excited state 8: excitation energy (eV) = 8.7580 Total energy for state 8: -172.033963028653 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 16) --> V( 3) amplitude = 0.8088 D( 16) --> V( 10) amplitude = -0.5455 Excited state 9: excitation energy (eV) = 9.0604 Total energy for state 9: -172.022850500577 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.5569 Z Strength : 0.0689 D( 16) --> V( 5) amplitude = 0.4629 D( 16) --> V( 11) amplitude = 0.7856 D( 16) --> V( 13) amplitude = -0.3208 Excited state 10: excitation energy (eV) = 9.2506 Total energy for state 10: -172.015860063735 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 15) --> V( 8) amplitude = -0.7173 D( 15) --> V( 11) amplitude = 0.4082 D( 15) --> V( 19) amplitude = -0.4696 Excited state 11: excitation energy (eV) = 9.2955 Total energy for state 11: -172.014209657266 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.1363 Y 0.0000 Z Strength : 0.0042 D( 16) --> V( 4) amplitude = 0.6586 D( 16) --> V( 6) amplitude = -0.4073 D( 16) --> V( 9) amplitude = 0.3587 D( 16) --> V( 12) amplitude = 0.4879 Excited state 12: excitation energy (eV) = 9.6602 Total energy for state 12: -172.000808666728 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.1267 Z Strength : 0.0038 D( 16) --> V( 5) amplitude = 0.8084 D( 16) --> V( 8) amplitude = -0.2619 D( 16) --> V( 11) amplitude = -0.2848 D( 16) --> V( 13) amplitude = 0.4219 Excited state 13: excitation energy (eV) = 9.6845 Total energy for state 13: -171.999913610308 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 15) --> V( 1) amplitude = 0.9905 Excited state 14: excitation energy (eV) = 9.7921 Total energy for state 14: -171.995960052817 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.3190 Y 0.0000 Z Strength : 0.0244 D( 16) --> V( 4) amplitude = -0.3315 D( 16) --> V( 6) amplitude = 0.5220 D( 16) --> V( 9) amplitude = 0.2791 D( 16) --> V( 12) amplitude = 0.6279 D( 16) --> V( 16) amplitude = -0.3050 Excited state 15: excitation energy (eV) = 9.8445 Total energy for state 15: -171.994033201103 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 16) --> V( 3) amplitude = 0.2709 D( 16) --> V( 7) amplitude = -0.5559 D( 16) --> V( 10) amplitude = 0.3993 D( 16) --> V( 14) amplitude = 0.6617 Excited state 16: excitation energy (eV) = 9.9082 Total energy for state 16: -171.991692919279 Multiplicity: Singlet Trans. Mom.: -0.3248 X 0.0000 Y 0.0000 Z Strength : 0.0256 D( 15) --> V( 2) amplitude = 0.7487 D( 15) --> V( 4) amplitude = -0.3690 D( 15) --> V( 6) amplitude = -0.4606 Excited state 17: excitation energy (eV) = 9.9946 Total energy for state 17: -171.988519962048 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.4142 Z Strength : 0.4897 D( 12) --> V( 1) amplitude = -0.9514 Excited state 18: excitation energy (eV) = 10.3141 Total energy for state 18: -171.976778452989 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0436 Y 0.0000 Z Strength : 0.0005 D( 14) --> V( 8) amplitude = -0.6618 D( 14) --> V( 11) amplitude = 0.4179 D( 14) --> V( 19) amplitude = -0.5411 Excited state 19: excitation energy (eV) = 11.0250 Total energy for state 19: -171.950650736607 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.5171 Z Strength : 0.0722 D( 15) --> V( 10) amplitude = -0.2732 D( 16) --> V( 8) amplitude = -0.4160 D( 16) --> V( 13) amplitude = -0.4519 D( 16) --> V( 19) amplitude = 0.6635 Excited state 20: excitation energy (eV) = 11.1698 Total energy for state 20: -171.945331452862 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 16) --> V( 7) amplitude = 0.5467 D( 16) --> V( 10) amplitude = -0.4010 D( 16) --> V( 14) amplitude = 0.7167 --------------------------------------------------- Total time for CIS 4.90s Total time for CIS 0.00s Total time for CIS 4.89s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -15.910 -11.608 -11.332 -11.330 -1.559 -1.179 -1.129 -1.039 1 A1 2 A1 3 A1 4 A1 5 A1 6 A1 7 A1 1 B1 -0.969 -0.884 -0.844 -0.778 -0.736 -0.679 -0.595 -0.465 8 A1 9 A1 2 B1 1 B2 3 B1 10 A1 4 B1 2 B2 -- Virtual -- -0.158 -0.105 -0.069 -0.069 -0.038 -0.021 0.001 0.012 3 B2 11 A1 5 B1 12 A1 4 B2 13 A1 6 B1 5 B2 0.028 0.043 0.052 0.059 0.072 0.076 0.078 0.104 14 A1 7 B1 6 B2 15 A1 7 B2 8 B1 16 A1 17 A1 0.114 0.143 0.157 0.168 0.220 0.230 0.249 0.250 9 B1 18 A1 8 B2 19 A1 20 A1 21 A1 22 A1 10 B1 0.266 0.304 0.411 0.427 0.630 0.630 0.689 0.738 11 B1 23 A1 12 B1 24 A1 25 A1 9 B2 13 B1 26 A1 0.787 0.825 0.877 0.908 0.914 0.962 0.963 0.981 14 B1 10 B2 11 B2 12 B2 27 A1 15 B1 28 A1 29 A1 1.011 1.058 1.058 1.118 1.132 1.183 1.205 1.217 30 A1 16 B1 31 A1 17 B1 32 A1 18 B1 33 A1 34 A1 1.385 1.404 1.423 1.447 35 A1 36 A1 19 B1 20 B1 Beta MOs, Restricted -- Occupied -- -15.910 -11.608 -11.332 -11.330 -1.559 -1.179 -1.129 -1.039 1 A1 2 A1 3 A1 4 A1 5 A1 6 A1 7 A1 1 B1 -0.969 -0.884 -0.844 -0.778 -0.736 -0.679 -0.595 -0.465 8 A1 9 A1 2 B1 1 B2 3 B1 10 A1 4 B1 2 B2 -- Virtual -- -0.158 -0.105 -0.069 -0.069 -0.038 -0.021 0.001 0.012 3 B2 11 A1 5 B1 12 A1 4 B2 13 A1 6 B1 5 B2 0.028 0.043 0.052 0.059 0.072 0.076 0.078 0.104 14 A1 7 B1 6 B2 15 A1 7 B2 8 B1 16 A1 17 A1 0.114 0.143 0.157 0.168 0.220 0.230 0.249 0.250 9 B1 18 A1 8 B2 19 A1 20 A1 21 A1 22 A1 10 B1 0.266 0.304 0.411 0.427 0.630 0.630 0.689 0.738 11 B1 23 A1 12 B1 24 A1 25 A1 9 B2 13 B1 26 A1 0.787 0.825 0.877 0.908 0.914 0.962 0.963 0.981 14 B1 10 B2 11 B2 12 B2 27 A1 15 B1 28 A1 29 A1 1.011 1.058 1.058 1.118 1.132 1.183 1.205 1.217 30 A1 16 B1 31 A1 17 B1 32 A1 18 B1 33 A1 34 A1 1.385 1.404 1.423 1.447 35 A1 36 A1 19 B1 20 B1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.018099 2 N -0.621466 3 H 0.305860 4 H 0.305860 5 H 0.497124 6 H 0.497124 7 C -0.411802 8 C -0.314814 9 H 0.160182 10 H 0.160182 11 H 0.201824 12 H 0.201824 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 1: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.800916 2 N -0.799139 3 H 0.305860 4 H 0.305860 5 H 0.497125 6 H 0.497125 7 C 0.119991 8 C 0.150079 9 H 0.160183 10 H 0.160183 11 H 0.201825 12 H 0.201825 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 2: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.675769 2 N -0.274102 3 H 0.305066 4 H 0.305066 5 H 0.445865 6 H 0.445865 7 C 0.572691 8 C -0.850217 9 H 0.160736 10 H 0.160736 11 H 0.202032 12 H 0.202032 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 3: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010950 2 N -0.642422 3 H 0.305852 4 H 0.305852 5 H 0.497102 6 H 0.497102 7 C -0.475164 8 C -0.232259 9 H 0.162672 10 H 0.162672 11 H 0.203821 12 H 0.203821 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 4: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.038678 2 N -0.757877 3 H 0.304842 4 H 0.304842 5 H 0.483691 6 H 0.483691 7 C -0.709195 8 C 0.283515 9 H 0.140943 10 H 0.140943 11 H 0.181642 12 H 0.181642 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 5: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.795644 2 N -0.109018 3 H 0.303030 4 H 0.303030 5 H 0.468831 6 H 0.468831 7 C -0.542434 8 C 0.201584 9 H 0.153028 10 H 0.153028 11 H 0.197867 12 H 0.197867 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 6: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.771386 2 N -0.242231 3 H 0.301353 4 H 0.301353 5 H 0.492621 6 H 0.492621 7 C -2.336820 8 C 2.062334 9 H 0.160371 10 H 0.160371 11 H 0.189706 12 H 0.189706 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 7: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.222775 2 N -0.765321 3 H 0.462218 4 H 0.462218 5 H 0.533121 6 H 0.533121 7 C -0.411811 8 C -0.314803 9 H 0.160188 10 H 0.160188 11 H 0.201828 12 H 0.201828 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 8: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.553197 2 N -0.692703 3 H 0.311148 4 H 0.311148 5 H 0.459799 6 H 0.459799 7 C 0.126696 8 C -0.120176 9 H 0.149786 10 H 0.149786 11 H 0.198958 12 H 0.198958 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 9: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.056137 2 N -0.728957 3 H 0.305855 4 H 0.305855 5 H 0.497053 6 H 0.497053 7 C -0.417504 8 C -0.128118 9 H 0.160217 10 H 0.160217 11 H 0.202233 12 H 0.202233 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 10: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.009356 2 N -0.624808 3 H 0.305911 4 H 0.305911 5 H 0.497051 6 H 0.497051 7 C -0.692042 8 C -0.514491 9 H 0.271699 10 H 0.271699 11 H 0.336331 12 H 0.336331 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 11: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.594704 2 N -0.574700 3 H 0.312171 4 H 0.312171 5 H 0.474552 6 H 0.474552 7 C 0.194542 8 C -0.300846 9 H 0.149130 10 H 0.149130 11 H 0.202001 12 H 0.202001 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 12: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.561244 2 N -0.800853 3 H 0.305860 4 H 0.305860 5 H 0.497119 6 H 0.497119 7 C 0.066998 8 C -0.034474 9 H 0.160176 10 H 0.160176 11 H 0.201632 12 H 0.201632 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 13: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.796748 2 N -0.796524 3 H 0.305866 4 H 0.305866 5 H 0.497126 6 H 0.497126 7 C -0.145659 8 C -0.092278 9 H 0.301873 10 H 0.301873 11 H 0.310739 12 H 0.310739 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 14: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.413218 2 N -0.603047 3 H 0.308221 4 H 0.308221 5 H 0.491760 6 H 0.491760 7 C 0.221279 8 C -0.519736 9 H 0.153832 10 H 0.153832 11 H 0.203547 12 H 0.203547 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 15: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.293586 2 N -0.602202 3 H 0.313642 4 H 0.313642 5 H 0.501284 6 H 0.501284 7 C 0.138364 8 C -0.636893 9 H 0.165689 10 H 0.165689 11 H 0.216543 12 H 0.216543 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 16: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.540182 2 N -0.364208 3 H 0.305241 4 H 0.305241 5 H 0.452671 6 H 0.452671 7 C 0.529425 8 C -1.353564 9 H 0.324532 10 H 0.324532 11 H 0.281820 12 H 0.281820 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 17: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.478364 2 N -0.129894 3 H 0.307373 4 H 0.307373 5 H 0.498017 6 H 0.498017 7 C -0.410171 8 C -0.316417 9 H 0.160216 10 H 0.160216 11 H 0.201819 12 H 0.201819 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 18: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.017883 2 N -0.621933 3 H 0.305861 4 H 0.305861 5 H 0.497123 6 H 0.497123 7 C -0.508697 8 C -0.425033 9 H 0.208479 10 H 0.208479 11 H 0.257426 12 H 0.257426 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 19: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.166312 2 N -0.673437 3 H 0.305811 4 H 0.305811 5 H 0.496668 6 H 0.496668 7 C -0.093759 8 C -0.448698 9 H 0.176172 10 H 0.176172 11 H 0.212451 12 H 0.212451 ---------------------------------------- Sum of atomic charges = 1.000000 TDA Excited State 20: Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.130531 2 N -1.334858 3 H 0.312900 4 H 0.312900 5 H 0.525408 6 H 0.525408 7 C -0.018326 8 C 0.076495 9 H 0.166910 10 H 0.166910 11 H 0.198392 12 H 0.198392 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 13.9130 Tot 13.9130 Quadrupole Moments (Debye-Ang) XX -19.7449 XY 0.0000 YY -29.0026 XZ 0.0000 YZ 0.0000 ZZ 31.5989 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 16.2437 XYZ 0.0000 YYZ 14.2811 XZZ 0.0000 YZZ 0.0000 ZZZ 185.6959 Hexadecapole Moments (Debye-Ang^3) XXXX -41.3974 XXXY 0.0000 XXYY -14.0988 XYYY 0.0000 YYYY -33.2972 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -219.4398 XYZZ 0.0000 YYZZ -309.5921 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -667.9886 ----------------------------------------------------------------- GMH ELECTRONIC-COUPLING CALCULATION Dipole Moments of Ground State ----------------------------------------------------- State X Y Z(a.u.) ----------------------------------------------------- 0 0.000000 0.000000 -5.473798 ----------------------------------------------------- In CIS/TDA Excited States: Dipole Moments of Singlet Excited States ----------------------------------------------------- State X Y Z(a.u.) ----------------------------------------------------- 1 0.000000 0.000000 7.175223 2 0.000000 0.000000 1.208692 3 0.000000 0.000000 -4.788882 4 0.000000 0.000000 -1.736633 5 0.000000 0.000000 -1.035040 6 0.000000 0.000000 -0.324282 7 0.000000 0.000000 -5.895203 8 0.000000 0.000000 2.850933 9 0.000000 0.000000 -3.205698 10 0.000000 0.000000 -5.057937 11 0.000000 0.000000 2.643595 12 0.000000 0.000000 3.677662 13 0.000000 0.000000 6.956824 14 0.000000 0.000000 -0.706323 15 0.000000 0.000000 -2.730136 16 0.000000 0.000000 0.312654 17 0.000000 0.000000 -4.270513 18 0.000000 0.000000 -5.467692 19 0.000000 0.000000 -2.835375 20 0.000000 0.000000 3.875628 ----------------------------------------------------- Transition Dipole Moments and GMH Couplings Between Ground and Singlet Excited States ------------------------------------------------------------------------------ States X Y Z(a.u.) Coupling(eV) ------------------------------------------------------------------------------ 0 1 0.000000 0.000000 -0.084027 0.4093179E-01 0 2 0.000000 0.329688 0.000000 0.3229849 0 3 0.000000 0.000000 1.745057 3.837061 0 4 0.000000 0.000000 0.000000 0.6588489E-12 0 5 0.000000 -0.801778 0.000000 1.370104 0 6 0.000000 -0.477512 0.000000 0.7741268 0 7 0.000000 0.000000 0.000000 0.8111294E-13 0 8 0.000000 0.000000 0.000000 0.4709627E-14 0 9 0.000000 0.000000 -0.556932 1.996961 0 10 0.000000 0.000000 0.000000 0.8802011E-12 0 11 0.000000 0.136267 0.000000 0.1559561 0 12 0.000000 0.000000 -0.126708 0.1337003 0 13 0.000000 0.000000 0.000000 0.7208706E-14 0 14 0.000000 0.318951 0.000000 0.6493204 0 15 0.000000 0.000000 0.000000 0.2541802E-12 0 16 -0.324797 0.000000 0.000000 0.5526827 0 17 0.000000 0.000000 -1.414172 4.598429 0 18 0.000000 -0.043581 0.000000 5.144427 0 19 0.000000 0.000000 0.517061 2.011620 0 20 0.000000 0.000000 0.000000 0.5799265E-13 ------------------------------------------------------------------------------ Transition Dipole Moments and GMH Couplings Between Singlet Excited States ------------------------------------------------------------------------------ States X Y Z(a.u.) Coupling(eV) ------------------------------------------------------------------------------ 1 2 0.000000 -0.053715 0.000000 0.3746179E-02 1 3 0.000000 0.000000 0.615627 0.8487931E-01 1 4 0.000000 0.000000 0.000000 0.4643505E-13 1 5 0.000000 0.468932 0.000000 0.1079681 1 6 0.000000 -0.688428 0.000000 0.2102204 1 7 0.000000 0.000000 0.000000 0.6538699E-14 1 8 0.000000 0.000000 0.000000 0.3087032E-13 1 9 0.000000 0.000000 0.382341 0.1064535 1 10 0.000000 0.000000 0.000000 0.6789141E-14 1 11 0.000000 0.523599 0.000000 0.3527327 1 12 0.000000 0.000000 0.474629 0.4581074 1 13 0.000000 0.000000 0.000000 0.8431143E-13 1 14 0.000000 -0.102330 0.000000 0.4711247E-01 1 15 0.000000 0.000000 0.000000 0.1737866E-13 1 16 -0.001368 0.000000 0.000000 0.7464723E-03 1 17 0.000000 0.000000 -0.010413 0.3486660E-02 1 18 0.000000 0.009293 0.000000 0.3051722E-02 1 19 0.000000 0.000000 0.057843 0.2809642E-01 1 20 0.000000 0.000000 0.000000 0.2099722E-13 2 3 0.000000 1.117138 0.000000 0.2168004 2 4 2.133847 0.000000 0.000000 0.5930409 2 5 0.000000 0.000000 2.399763 0.6732920 2 6 0.000000 0.000000 -0.901568 0.7284147 2 7 -0.001203 0.000000 0.000000 0.3690467E-03 2 8 0.953026 0.000000 0.000000 0.8256103 2 9 0.000000 1.719947 0.000000 0.7627838 2 10 -0.060360 0.000000 0.000000 0.2573351E-01 2 11 0.000000 0.000000 -1.022411 1.112062 2 12 0.000000 0.831257 0.000000 0.8606408 2 13 0.011327 0.000000 0.000000 0.6120858E-02 2 14 0.000000 0.000000 0.274944 0.4434783 2 15 -0.607539 0.000000 0.000000 0.4813933 2 16 0.000000 0.000000 0.000000 0.1100971E-12 2 17 0.000000 -0.007145 0.000000 0.4454986E-02 2 18 0.000000 0.000000 -0.018956 0.1060655E-01 2 19 0.000000 -0.653846 0.000000 0.6840561 2 20 0.281338 0.000000 0.000000 0.4739155 3 4 0.000000 0.000000 0.000000 0.1696303E-13 3 5 0.000000 -0.127291 0.000000 0.8268084E-02 3 6 0.000000 0.294930 0.000000 0.4388432E-01 3 7 0.000000 0.000000 0.000000 0.3385896E-14 3 8 0.000000 0.000000 0.000000 0.2622393E-13 3 9 0.000000 0.000000 2.025892 0.5774286 3 10 0.000000 0.000000 0.000000 0.6103260E-12 3 11 0.000000 0.739782 0.000000 0.1439885 3 12 0.000000 0.000000 0.814929 0.1738814 3 13 0.000000 0.000000 0.000000 0.5224489E-15 3 14 0.000000 0.475786 0.000000 0.2237757 3 15 0.000000 0.000000 0.000000 0.7500584E-13 3 16 -0.067241 0.000000 0.000000 0.2750768E-01 3 17 0.000000 0.000000 -0.088334 0.3506705 3 18 0.000000 -0.128395 0.000000 0.4411408 3 19 0.000000 0.000000 -0.052342 0.8573914E-01 3 20 0.000000 0.000000 0.000000 0.2184789E-13 4 5 -0.987117 0.000000 0.000000 0.2136091E-01 4 6 -1.352628 0.000000 0.000000 0.2087787 4 7 0.000000 0.000000 -0.012595 0.2233238E-02 4 8 0.000000 0.000000 4.219890 0.3243985 4 9 0.000000 0.000000 0.000000 0.2748347E-12 4 10 0.000000 0.000000 0.121977 0.4508972E-01 4 11 0.481297 0.000000 0.000000 0.1369350 4 12 0.000000 0.000000 0.000000 0.3275740E-12 4 13 0.000000 0.000000 0.013430 0.2572203E-02 4 14 0.798794 0.000000 0.000000 0.7448229 4 15 0.000000 0.000000 -0.508786 0.6529089 4 16 0.000000 -0.007341 0.000000 0.6765317E-02 4 17 0.000000 0.000000 0.000000 0.1204097E-13 4 18 -0.048149 0.000000 0.000000 0.2960071E-01 4 19 0.000000 0.000000 0.000000 0.2850421E-12 4 20 0.000000 0.000000 0.152912 0.8570419E-01 5 6 0.000000 0.000000 -5.669778 0.2124324 5 7 -0.012205 0.000000 0.000000 0.1737749E-02 5 8 2.796198 0.000000 0.000000 0.2845939 5 9 0.000000 -1.121399 0.000000 0.3576669 5 10 0.285325 0.000000 0.000000 0.8326387E-01 5 11 0.000000 0.000000 0.142064 0.4738421E-01 5 12 0.000000 2.621022 0.000000 0.5931727 5 13 -0.019427 0.000000 0.000000 0.3936960E-02 5 14 0.000000 0.000000 0.069549 0.3365495 5 15 0.053155 0.000000 0.000000 0.5569704E-01 5 16 0.000000 0.000000 0.000000 0.5858885E-13 5 17 0.000000 0.046425 0.000000 0.2767737E-01 5 18 0.000000 0.000000 0.138446 0.7011278E-01 5 19 0.000000 0.007992 0.000000 0.1314002E-01 5 20 0.259620 0.000000 0.000000 0.1632415 6 7 0.001005 0.000000 0.000000 0.4804017E-04 6 8 -0.759464 0.000000 0.000000 0.5769894E-01 6 9 0.000000 -1.672190 0.000000 0.2158392 6 10 -0.039267 0.000000 0.000000 0.6303649E-02 6 11 0.000000 0.000000 -5.341511 0.3877782 6 12 0.000000 -0.891889 0.000000 0.2380797 6 13 0.022374 0.000000 0.000000 0.3668812E-02 6 14 0.000000 0.000000 -1.242628 0.6432076 6 15 -2.379516 0.000000 0.000000 0.6041651 6 16 0.000000 0.000000 0.000000 0.2955162E-12 6 17 0.000000 0.103371 0.000000 0.3934255E-01 6 18 0.000000 0.000000 0.166423 0.5887849E-01 6 19 0.000000 -1.828092 0.000000 1.044586 6 20 0.125655 0.000000 0.000000 0.8001458E-01 7 8 0.000000 0.000000 -0.028178 0.3507484E-05 7 9 0.000000 0.000000 0.000000 0.6058121E-15 7 10 0.000000 0.000000 -0.009860 0.5812141E-02 7 11 -0.001123 0.000000 0.000000 0.7086491E-04 7 12 0.000000 0.000000 0.000000 0.9448499E-15 7 13 0.000000 0.000000 -0.078450 0.5661878E-02 7 14 0.000466 0.000000 0.000000 0.9298828E-04 7 15 0.000000 0.000000 -0.019657 0.6754282E-02 7 16 0.000000 0.001051 0.000000 0.1948623E-03 7 17 0.000000 0.000000 0.000000 0.2231997E-14 7 18 -0.000028 0.000000 0.000000 0.1007214E-03 7 19 0.000000 0.000000 0.000000 0.5252155E-14 7 20 0.000000 0.000000 0.001571 0.3878683E-03 8 9 0.000000 0.000000 0.000000 0.1372362E-13 8 10 0.000000 0.000000 0.535869 0.3307452E-01 8 11 0.475906 0.000000 0.000000 0.2626000 8 12 0.000000 0.000000 0.000000 0.5433991E-12 8 13 0.000000 0.000000 -0.110334 0.2486208E-01 8 14 0.115266 0.000000 0.000000 0.3343844E-01 8 15 0.000000 0.000000 5.084115 0.4762508 8 16 0.000000 0.029646 0.000000 0.1343055E-01 8 17 0.000000 0.000000 0.000000 0.8810312E-14 8 18 -0.015431 0.000000 0.000000 0.2886394E-02 8 19 0.000000 0.000000 0.000000 0.4579715E-13 8 20 0.000000 0.000000 -0.639655 0.9411972 9 10 0.000000 0.000000 0.000000 0.1554996E-13 9 11 0.000000 0.234506 0.000000 0.9396492E-02 9 12 0.000000 0.000000 4.326095 0.2346853 9 13 0.000000 0.000000 0.000000 0.1214703E-14 9 14 0.000000 0.424098 0.000000 0.1175747 9 15 0.000000 0.000000 0.000000 0.7279232E-12 9 16 0.171326 0.000000 0.000000 0.4109127E-01 9 17 0.000000 0.000000 0.069411 0.6038445E-01 9 18 0.000000 -0.028367 0.000000 0.1571688E-01 9 19 0.000000 0.000000 -0.721378 0.9514843 9 20 0.000000 0.000000 0.000000 0.9477994E-13 10 11 0.002119 0.000000 0.000000 0.1235707E-04 10 12 0.000000 0.000000 0.000000 0.9874956E-14 10 13 0.000000 0.000000 1.115058 0.3959513E-01 10 14 -0.052074 0.000000 0.000000 0.6478175E-02 10 15 0.000000 0.000000 0.504383 0.1180825 10 16 0.000000 -0.464160 0.000000 0.5600526E-01 10 17 0.000000 0.000000 0.000000 0.8118708E-13 10 18 0.069094 0.000000 0.000000 0.1699216 10 19 0.000000 0.000000 0.000000 0.2543963E-13 10 20 0.000000 0.000000 -0.150775 0.3237230E-01 11 12 0.000000 0.550795 0.000000 0.1329365 11 13 0.002786 0.000000 0.000000 0.2512465E-03 11 14 0.000000 0.000000 -8.072213 0.2431199 11 15 -0.204559 0.000000 0.000000 0.2083935E-01 11 16 0.000000 0.000000 0.000000 0.8740554E-14 11 17 0.000000 0.030429 0.000000 0.3076452E-02 11 18 0.000000 0.000000 0.126708 0.1590323E-01 11 19 0.000000 -0.086613 0.000000 0.2732714E-01 11 20 -2.178175 0.000000 0.000000 0.9017662 12 13 0.000000 0.000000 0.000000 0.3701368E-15 12 14 0.000000 -0.016602 0.000000 0.4996235E-03 12 15 0.000000 0.000000 0.000000 0.1165061E-13 12 16 -0.035640 0.000000 0.000000 0.2626639E-02 12 17 0.000000 0.000000 -0.170948 0.7185427E-02 12 18 0.000000 -0.011590 0.000000 0.8286891E-03 12 19 0.000000 0.000000 4.046439 0.5316474 12 20 0.000000 0.000000 0.000000 0.6105765E-11 13 14 0.011171 0.000000 0.000000 0.1568275E-03 13 15 0.000000 0.000000 0.052445 0.8662693E-03 13 16 0.000000 -0.026783 0.000000 0.9017131E-03 13 17 0.000000 0.000000 0.000000 0.4162533E-15 13 18 -0.008415 0.000000 0.000000 0.4263952E-03 13 19 0.000000 0.000000 0.000000 0.4868828E-14 13 20 0.000000 0.000000 0.060208 0.2900059E-01 14 15 -0.630604 0.000000 0.000000 0.1386546E-01 14 16 0.000000 0.000000 0.000000 0.3370284E-14 14 17 0.000000 0.010557 0.000000 0.5996584E-03 14 18 0.000000 0.000000 0.371741 0.4026365E-01 14 19 0.000000 -0.565455 0.000000 0.2891878 14 20 0.223995 0.000000 0.000000 0.6702980E-01 15 16 0.000000 0.008925 0.000000 0.1867811E-03 15 17 0.000000 0.000000 0.000000 0.6634573E-15 15 18 0.123506 0.000000 0.000000 0.2109712E-01 15 19 0.000000 0.000000 0.000000 0.9504049E-11 15 20 0.000000 0.000000 -5.383449 0.5647949 16 17 0.008154 0.000000 0.000000 0.1536186E-03 16 18 0.000000 0.000000 0.000000 0.1236240E-14 16 19 -0.547771 0.000000 0.000000 0.1835344 16 20 0.000000 0.001122 0.000000 0.3973785E-03 17 18 0.000000 -0.011638 0.000000 0.3105307E-02 17 19 0.000000 0.000000 0.042661 0.3057824E-01 17 20 0.000000 0.000000 0.000000 0.7269683E-14 18 19 0.000000 0.193780 0.000000 0.5178061E-01 18 20 0.100955 0.000000 0.000000 0.9243873E-02 19 20 0.000000 0.000000 0.000000 0.1082398E-13 ------------------------------------------------------------------------------ END OF GMH CALCULATION FCD ELECTRONIC-COUPLING CALCULATION Fragment Charges of Ground State ----------------------------------------------------- State Q(D) Q(A) dQ ----------------------------------------------------- 0 1.002602 -0.002602 1.005204 ----------------------------------------------------- * with Nuclear Charges In CIS/TDA Excited States: Fragment Charges of Singlet Excited States ----------------------------------------------------- State Q(D) Q(A) dQ ----------------------------------------------------- 1 0.005914 0.994086 -0.988173 2 0.551991 0.448009 0.103981 3 0.974437 0.025563 0.948873 4 0.780510 0.219490 0.561021 5 0.639061 0.360939 0.278121 6 0.574331 0.425669 0.148661 7 1.002582 -0.002582 1.005165 8 0.295994 0.704006 -0.408012 9 0.820724 0.179276 0.641448 10 0.990472 0.009528 0.980945 11 0.404042 0.595958 -0.191916 12 0.243860 0.756140 -0.512280 13 0.012713 0.987287 -0.974575 14 0.583698 0.416302 0.167395 15 0.734065 0.265935 0.468130 16 0.611434 0.388566 0.222868 17 1.002519 -0.002519 1.005039 18 1.001919 -0.001919 1.003839 19 0.765210 0.234790 0.530420 20 0.211228 0.788772 -0.577544 ----------------------------------------------------- * with Nuclear Charges Fragment Charges of Transition Densities and FCD Couplings Between Ground and Singlet Excited States ------------------------------------------------------------------------------ States Q12(D) Q12(A) dQ12 Coupling(eV) ------------------------------------------------------------------------------ 0 1 0.002301 -0.002301 0.004602 0.1422475E-01 0 2 0.000000 0.000000 0.000000 -0.3363163E-12 0 3 -0.000717 0.000717 -0.001435 -0.1989485 0 4 0.000000 0.000000 0.000000 0.1663704E-12 0 5 0.000000 0.000000 0.000000 0.4925891E-13 0 6 0.000000 0.000000 0.000000 -0.2002951E-12 0 7 0.000000 0.000000 0.000000 -0.6708049E-09 0 8 0.000000 0.000000 0.000000 0.1857677E-13 0 9 -0.002512 0.002512 -0.005023 -0.1250767 0 10 0.000000 0.000000 0.000000 0.1270055E-11 0 11 0.000000 0.000000 0.000000 -0.3362100E-13 0 12 -0.004607 0.004607 -0.009215 -0.5865611E-01 0 13 0.000000 0.000000 0.000000 0.1792198E-13 0 14 0.000000 0.000000 0.000000 0.2958534E-12 0 15 0.000000 0.000000 0.000000 -0.1363473E-12 0 16 0.000000 0.000000 0.000000 0.1687306E-12 0 17 0.000473 -0.000473 0.000946 4.978351 0 18 0.000000 0.000000 0.000000 -0.1174407E-10 0 19 0.000959 -0.000959 0.001918 0.4452773E-01 0 20 0.000000 0.000000 0.000000 0.5954658E-13 ------------------------------------------------------------------------------ Fragment Charges of Transition Densities and FCD Couplings Between Singlet Excited States ------------------------------------------------------------------------------ States Q12(D) Q12(A) dQ12 Coupling(eV) ------------------------------------------------------------------------------ 1 2 0.000000 0.000000 0.000000 -0.2115335E-15 1 3 -0.048542 0.048542 -0.097085 -0.8269730E-01 1 4 0.000000 0.000000 0.000000 0.3460682E-14 1 5 0.000000 0.000000 0.000000 0.1167701E-13 1 6 0.000000 0.000000 0.000000 0.1387044E-13 1 7 0.000000 0.000000 0.000000 0.5202520E-14 1 8 0.000000 0.000000 0.000000 0.4967368E-15 1 9 -0.019178 0.019178 -0.038356 -0.6813744E-01 1 10 0.000000 0.000000 0.000000 0.8358115E-14 1 11 0.000000 0.000000 0.000000 -0.9611211E-14 1 12 0.011250 -0.011250 0.022500 0.1646476 1 13 0.000000 0.000000 0.000000 0.4888939E-12 1 14 0.000000 0.000000 0.000000 -0.1639094E-13 1 15 0.000000 0.000000 0.000000 -0.8140970E-14 1 16 0.000000 0.000000 0.000000 0.1030241E-13 1 17 0.000604 -0.000604 0.001207 0.2321189E-02 1 18 0.000000 0.000000 0.000000 -0.4165147E-14 1 19 0.019422 -0.019422 0.038843 0.1242211 1 20 0.000000 0.000000 0.000000 -0.1123736E-12 2 3 0.000000 0.000000 0.000000 0.5337098E-13 2 4 0.000000 0.000000 0.000000 0.9420457E-12 2 5 -0.329402 0.329402 -0.658805 -0.7368251 2 6 0.218642 -0.218642 0.437283 0.9548365 2 7 0.000000 0.000000 0.000000 0.1771315E-13 2 8 0.000000 0.000000 0.000000 -0.4489948E-13 2 9 0.000000 0.000000 0.000000 -0.2737760E-12 2 10 0.000000 0.000000 0.000000 -0.2401891E-13 2 11 0.179682 -0.179682 0.359365 1.256249 2 12 0.000000 0.000000 0.000000 -0.1021553E-12 2 13 0.000000 0.000000 0.000000 0.2046275E-13 2 14 -0.084751 0.084751 -0.169502 -1.579449 2 15 0.000000 0.000000 0.000000 -0.1125232E-12 2 16 0.000000 0.000000 0.000000 0.1243818E-13 2 17 0.000000 0.000000 0.000000 0.1052286E-13 2 18 -0.002700 0.002700 -0.005401 -0.2241835E-01 2 19 0.000000 0.000000 0.000000 0.1007169E-12 2 20 0.000000 0.000000 0.000000 -0.5160822E-13 3 4 0.000000 0.000000 0.000000 0.1338972E-13 3 5 0.000000 0.000000 0.000000 0.4328253E-14 3 6 0.000000 0.000000 0.000000 0.1059843E-13 3 7 0.000000 0.000000 0.000000 0.4617131E-13 3 8 0.000000 0.000000 0.000000 0.2677092E-13 3 9 -0.067865 0.067865 -0.135730 -0.4103394 3 10 0.000000 0.000000 0.000000 0.2821852E-12 3 11 0.000000 0.000000 0.000000 -0.1378075E-13 3 12 -0.121346 0.121346 -0.242692 -0.2899817 3 13 0.000000 0.000000 0.000000 0.2582226E-14 3 14 0.000000 0.000000 0.000000 0.4761723E-14 3 15 0.000000 0.000000 0.000000 0.6310315E-13 3 16 0.000000 0.000000 0.000000 -0.3384153E-13 3 17 0.001396 -0.001396 0.002793 0.1075798 3 18 0.000000 0.000000 0.000000 0.2619045E-12 3 19 0.008174 -0.008174 0.016348 0.1248150 3 20 0.000000 0.000000 0.000000 0.4287479E-13 4 5 0.000000 0.000000 0.000000 0.2505280E-13 4 6 0.000000 0.000000 0.000000 -0.4036705E-12 4 7 0.001195 -0.001195 0.002390 0.3966962E-02 4 8 -0.370376 0.370376 -0.740752 -0.3089960 4 9 0.000000 0.000000 0.000000 0.9770136E-13 4 10 -0.019617 0.019617 -0.039234 -0.1130628 4 11 0.000000 0.000000 0.000000 0.6735569E-13 4 12 0.000000 0.000000 0.000000 -0.4039015E-13 4 13 0.000647 -0.000647 0.001295 0.1403814E-02 4 14 0.000000 0.000000 0.000000 0.1824828E-12 4 15 -0.063760 0.063760 -0.127520 -0.8573990 4 16 0.000000 0.000000 0.000000 0.6820992E-13 4 17 0.000000 0.000000 0.000000 0.3308686E-13 4 18 0.000000 0.000000 0.000000 0.2473691E-13 4 19 0.000000 0.000000 0.000000 -0.4100025E-11 4 20 -0.191612 0.191612 -0.383225 -0.8795942 5 6 0.355345 -0.355345 0.710689 0.2119719 5 7 0.000000 0.000000 0.000000 -0.5283722E-14 5 8 0.000000 0.000000 0.000000 -0.3271452E-12 5 9 0.000000 0.000000 0.000000 0.6083927E-15 5 10 0.000000 0.000000 0.000000 -0.2772089E-13 5 11 -0.046332 0.046332 -0.092665 -0.2257002 5 12 0.000000 0.000000 0.000000 0.1859857E-13 5 13 0.000000 0.000000 0.000000 -0.5741742E-15 5 14 -0.088831 0.088831 -0.177662 -0.8245068 5 15 0.000000 0.000000 0.000000 -0.1622176E-12 5 16 0.000000 0.000000 0.000000 0.1777846E-12 5 17 0.000000 0.000000 0.000000 -0.1915683E-13 5 18 -0.001466 0.001466 -0.002933 -0.9089032E-02 5 19 0.000000 0.000000 0.000000 0.1016024E-12 5 20 0.000000 0.000000 0.000000 -0.5438603E-12 6 7 0.000000 0.000000 0.000000 0.5523453E-15 6 8 0.000000 0.000000 0.000000 0.1039981E-13 6 9 0.000000 0.000000 0.000000 -0.1065496E-13 6 10 0.000000 0.000000 0.000000 -0.1236868E-13 6 11 0.243970 -0.243970 0.487941 0.3799884 6 12 0.000000 0.000000 0.000000 -0.3398807E-13 6 13 0.000000 0.000000 0.000000 0.6962659E-14 6 14 0.013649 -0.013649 0.027298 0.6155334 6 15 0.000000 0.000000 0.000000 -0.1242199E-12 6 16 0.000000 0.000000 0.000000 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0.018897 0.4163360E-02 12 18 0.000000 0.000000 0.000000 0.3830675E-14 12 19 -0.199485 0.199485 -0.398970 -0.4147348 12 20 0.000000 0.000000 0.000000 0.2331765E-11 13 14 0.000000 0.000000 0.000000 0.6903004E-15 13 15 -0.004812 0.004812 -0.009624 -0.1067327E-02 13 16 0.000000 0.000000 0.000000 0.6885772E-14 13 17 0.000000 0.000000 0.000000 0.3999181E-15 13 18 0.000000 0.000000 0.000000 -0.3179499E-15 13 19 0.000000 0.000000 0.000000 0.2472211E-14 13 20 -0.004397 0.004397 -0.008795 -0.3286774E-01 14 15 0.000000 0.000000 0.000000 0.1529159E-14 14 16 0.000000 0.000000 0.000000 -0.1394351E-14 14 17 0.000000 0.000000 0.000000 -0.2415029E-15 14 18 -0.005270 0.005270 -0.010541 -0.6575710E-02 14 19 0.000000 0.000000 0.000000 0.1349879E-12 14 20 0.000000 0.000000 0.000000 0.8931512E-13 15 16 0.000000 0.000000 0.000000 -0.5650075E-14 15 17 0.000000 0.000000 0.000000 0.6204362E-15 15 18 0.000000 0.000000 0.000000 0.9146785E-14 15 19 0.000000 0.000000 0.000000 0.1796852E-11 15 20 0.359068 -0.359068 0.718136 0.5356881 16 17 0.000000 0.000000 0.000000 0.1540489E-13 16 18 0.000000 0.000000 0.000000 -0.1326971E-14 16 19 0.000000 0.000000 0.000000 0.3104291E-13 16 20 0.000000 0.000000 0.000000 -0.3482231E-13 17 18 0.000000 0.000000 0.000000 -0.1625841E-11 17 19 0.003700 -0.003700 0.007400 0.1605962E-01 17 20 0.000000 0.000000 0.000000 -0.4204678E-14 18 19 0.000000 0.000000 0.000000 0.7169444E-14 18 20 0.000000 0.000000 0.000000 0.1201525E-14 19 20 0.000000 0.000000 0.000000 -0.1131313E-13 ------------------------------------------------------------------------------ END OF FCD CALCULATION Archival summary: 1\1\dellman\SP\HF\BasisUnspecified\N1C3H8(1+,1)\emil\2009Tue32009\0\\#,HF,BasisUnspecified,\\1,1\N\H,1,1.01666\H,1,1.01666,2,116.953\C,1,1.28029,2,121.523,3,-180,0\H,4,1.07998,1,119.418,2,-180,0\H,4,1.07998,1,119.418,2,0,0\H,3,3.90325,1,122.41,2,0,0\C,7,1.086,3,120.503,1,0,0\H,8,1.086,7,117.22,3,0,0\C,8,1.337,7,121.39,3,-180,0\H,10,1.086,8,121.39,7,-180,0\H,10,1.086,8,121.39,7,0,0\\HF=-172.355814\\@ Total job time: 6.54s(wall), 6.52s(cpu) Tue Feb 3 12:51:46 2009 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...