Process 0 of 1 is on dellman2.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... 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 Linux Version Q-chem begins on Fri Feb 25 15:30:52 2011 Host: dellman2 0 Parallel job on 1 processors 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 Warning: disable incdft. Warning: disable incfock. Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment TDDFT with short-range corrected (SRC1) functional for the oxygen K-edge of CO $end $molecule 0 1 C 0.000000 0.000000 -0.648906 O 0.000000 0.000000 0.486357 $end $rem exchange gen basis 6-311(2+,2+)G** cis_n_roots 6 cis_triplets false trnss true trtype 3 n_sol 1 src_dft 1 omega 560 omega2 2450 HF_SR 500 HF_LR 170 $end $solute 1 $end $XC_Functional X HF 1.00 X B 1.00 C LYP 0.81 C VWN 0.19 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.000000 0.000000 -0.648722 2 O 0.000000 0.000000 0.486541 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 22.3741160580 hartrees There are 7 alpha and 7 beta electrons Requested basis set is 6-311(2+,2+)G(d,p) There are 14 shells and 52 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) C ( 1) O ( 2) 1.135263 A cutoff of 1.0D-11 yielded 105 shell pairs There are 1458 function pairs ( 1575 Cartesian) Smallest overlap matrix eigenvalue = 8.97E-04 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Short-range corrected functional Long-range K will be added via erf Coulomb attenuation parameter = 0.56 bohr**(-1) Short-range K will be added via erfc Coulomb attenuation parameter = 2.45 bohr**(-1) C_LR = 0.17 and C_SR = 0.5 A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: Short-Range Corrected Functional Correlation: 0.1900 VWN + 0.8100 LYP Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -113.6137755684 8.30E-02 2 -50.8633708989 2.30E-02 3 -106.2723871691 2.01E-01 4 -106.5252679369 1.96E-01 5 -106.5656063158 1.95E-01 6 -106.6301439399 1.95E-01 7 -106.5803019942 1.96E-01 8 -106.5781081412 1.96E-01 9 -106.6283336915 1.95E-01 10 -98.7914697935 1.19E-01 11 -110.4956879885 1.12E-01 12 -112.9513501940 4.09E-02 13 -113.3369725773 2.13E-02 14 -113.4426086486 8.07E-03 15 -113.4607008369 4.83E-04 16 -113.4607680187 1.94E-04 17 -113.4607778993 1.86E-05 18 -113.4607779811 5.44E-07 19 -113.4607779812 2.14E-07 20 -113.4607779812 2.37E-08 21 -113.4607779812 5.01E-09 Convergence criterion met --------------------------------------- SCF time: CPU 7.47 s wall 8.40 s SCF energy in the final basis set = -113.4607779812 Total energy in the final basis set = -113.4607779812 Direct TDDFT/TDA calculation will be performed Exchange: Short-Range Corrected Functional Correlation: 0.1900 VWN + 0.8100 LYP Using SG-1 standard quadrature grid Singlet excitation energies requested CIS energy converged when residual is below 10e- 6 ***Using a Restricted Set of Single Excitations*** RCIS calculation Excitations from core orbitals ------------------------------------------------------------- Orbitals in Truncated CIS space ------------------------------------------------------------- 1 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Number of Occupied Orbitals= 1 out of 7 Number of Virtual Orbitals = 45 out of 45 ------------------------------------------------------------- Number of Roots adjusted to: 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 6 0.015733 0.006389 2 0 6 0.007230 0.002684 3 0 6 0.006980 0.002637 4 0 6 0.006979 0.002637 5 4 2 0.006979 0.002637 6 6 0 0.006979 0.002637 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 534.3776 Total energy for state 1: -93.822763061700 Multiplicity: Singlet Trans. Mom.: -0.0614 X -0.0073 Y 0.0000 Z Strength : 0.0501 D( 1) --> V( 1) amplitude = 0.9525 Excited state 2: excitation energy (eV) = 534.3776 Total energy for state 2: -93.822763060744 Multiplicity: Singlet Trans. Mom.: 0.0073 X -0.0614 Y 0.0000 Z Strength : 0.0501 D( 1) --> V( 2) amplitude = 0.9525 Excited state 3: excitation energy (eV) = 539.2309 Total energy for state 3: -93.644407728230 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.0104 Z Strength : 0.0014 D( 1) --> V( 3) amplitude = 0.9329 D( 1) --> V( 7) amplitude = 0.2480 Excited state 4: excitation energy (eV) = 539.9948 Total energy for state 4: -93.616333070456 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0001 Z Strength : 0.0000 D( 1) --> V( 3) amplitude = -0.2463 D( 1) --> V( 4) amplitude = 0.9497 Excited state 5: excitation energy (eV) = 540.0468 Total energy for state 5: -93.614421261052 Multiplicity: Singlet Trans. Mom.: -0.0008 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 1) --> V( 5) amplitude = 0.9748 Excited state 6: excitation energy (eV) = 540.0468 Total energy for state 6: -93.614421260547 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0008 Y 0.0000 Z Strength : 0.0000 D( 1) --> V( 6) amplitude = 0.9748 --------------------------------------------------- Timing summary (seconds) CPU time 4.08s System time 0.00s Wall time 4.23s STSman time: CPU 0.00 s wall 0.00 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -19.850 -10.753 -1.252 -0.618 -0.491 -0.491 -0.400 -- Virtual -- -0.035 -0.035 -0.001 0.016 0.018 0.018 0.049 0.061 0.062 0.062 0.096 0.125 0.125 0.171 0.246 0.251 0.251 0.347 0.437 0.595 0.595 0.712 0.918 1.060 1.078 1.078 1.279 1.279 1.434 1.434 1.473 2.111 2.739 2.739 2.840 2.840 3.129 3.422 3.422 3.766 5.083 5.083 5.738 24.217 50.474 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.038797 2 O 0.038797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.0930 Tot 0.0930 Quadrupole Moments (Debye-Ang) XX -10.2438 XY 0.0000 YY -10.2438 XZ 0.0000 YZ 0.0000 ZZ -12.3797 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 1.1853 XYZ 0.0000 YYZ 1.1853 XZZ 0.0000 YZZ 0.0000 ZZZ 6.1758 Hexadecapole Moments (Debye-Ang^3) XXXX -9.4475 XXXY 0.0000 XXYY -3.1492 XYYY 0.0000 YYYY -9.4475 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.3197 XYZZ 0.0000 YYZZ -7.3197 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.6928 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\SP\ProcedureUnspecified\BasisUnspecified\11\distrib\25Feb2011\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\C\O,1,1.13526\\\@ Total job time: 12.86s(wall), 11.61s(cpu) Fri Feb 25 15:31:05 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 2 of 2 ************************************************************* Process 0 of 1 is on dellman2.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... 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 Linux Version Q-chem begins on Fri Feb 25 15:31:07 2011 Host: dellman2 0 Parallel job on 1 processors 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 Warning: disable incdft. Warning: disable incfock. Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment TDDFT with short-range corrected (SRC2) functional for the phosphorous K-edge of PH3 $end $molecule 0 1 H 1.196206 0.000000 -0.469131 P 0.000000 0.000000 0.303157 H -0.598103 -1.035945 -0.469131 H -0.598103 1.035945 -0.469131 $end $rem exchange gen basis 6-311(2+,2+)G** cis_n_roots 6 cis_triplets false trnss true trtype 3 n_sol 1 src_dft 2 omega 2200 omega2 1800 HF_SR 910 HF_LR 280 $end $solute 1 $end $XC_Functional X HF 1.00 X B 1.00 C LYP 0.81 C VWN 0.19 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 1.196206 0.000000 -0.643573 2 P 0.000000 0.000000 0.128715 3 H -0.598103 -1.035945 -0.643573 4 H -0.598103 1.035945 -0.643573 ---------------------------------------------------- Molecular Point Group C3v NOp = 6 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 17.4906253838 hartrees There are 9 alpha and 9 beta electrons Q-Chem warning in module snoman.F, line 318, PE 0: turning symmetry off for DFT job Requested basis set is 6-311(2+,2+)G(d,p) There are 32 shells and 58 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) P ( 2) H ( 3) P ( 2) 1.423846 H ( 3) 2.071890 1.423846 H ( 4) 2.071890 1.423846 2.071890 A cutoff of 1.0D-11 yielded 528 shell pairs There are 1757 function pairs ( 1821 Cartesian) Smallest overlap matrix eigenvalue = 2.69E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Short-range corrected functional Long-range K will be added via erf Coulomb attenuation parameter = 2.2 bohr**(-1) Short-range K will be added via erfc Coulomb attenuation parameter = 1.8 bohr**(-1) C_LR = 0.28 and C_SR = 0.91 A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: Short-Range Corrected Functional Correlation: 0.1900 VWN + 0.8100 LYP Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Warning! Inaccurate integrated density: Number of electrons = 18 Numerical integral = 14.164798517306 Relative error = -21.3066749039 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -334.4556909938 1.54E+00 2 -337.6288781035 1.19E-01 3 -338.7665364533 7.60E-02 4 -341.8900334814 2.34E-02 5 -342.1285854756 3.30E-03 6 -342.1324888961 1.21E-03 7 -342.1333569093 8.31E-05 8 -342.1333609274 4.10E-05 9 -342.1333619544 5.39E-06 10 -342.1333619702 5.85E-07 11 -342.1333619704 6.37E-08 12 -342.1333619704 1.10E-08 13 -342.1333619704 9.64E-10 Convergence criterion met --------------------------------------- SCF time: CPU 13.96 s wall 14.85 s SCF energy in the final basis set = -342.1333619704 Total energy in the final basis set = -342.1333619704 Direct TDDFT/TDA calculation will be performed Exchange: Short-Range Corrected Functional Correlation: 0.1900 VWN + 0.8100 LYP Using SG-1 standard quadrature grid Singlet excitation energies requested CIS energy converged when residual is below 10e- 6 ***Using a Restricted Set of Single Excitations*** RCIS calculation Excitations from core orbitals ------------------------------------------------------------- Orbitals in Truncated CIS space ------------------------------------------------------------- 1 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Number of Occupied Orbitals= 1 out of 9 Number of Virtual Orbitals = 49 out of 49 ------------------------------------------------------------- Number of Roots adjusted to: 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 6 0.010182 0.002635 2 0 6 0.006841 0.002023 3 0 6 0.005336 0.002050 4 0 6 0.005337 0.002049 5 2 4 0.005337 0.002049 6 6 0 0.005337 0.002049 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2141.2073 Total energy for state 1: -263.445441578592 Multiplicity: Singlet Trans. Mom.: 0.0102 X 0.0000 Y 0.0000 Z Strength : 0.0055 D( 1) --> V( 3) amplitude = -0.2484 D( 1) --> V( 6) amplitude = 0.7099 D( 1) --> V( 8) amplitude = -0.5763 D( 1) --> V( 15) amplitude = -0.2577 Excited state 2: excitation energy (eV) = 2141.2074 Total energy for state 2: -263.445436238161 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0102 Y 0.0000 Z Strength : 0.0055 D( 1) --> V( 2) amplitude = 0.2449 D( 1) --> V( 5) amplitude = 0.7111 D( 1) --> V( 9) amplitude = -0.5762 D( 1) --> V( 14) amplitude = -0.2577 Excited state 3: excitation energy (eV) = 2141.4632 Total energy for state 3: -263.436034587478 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.0049 Z Strength : 0.0012 D( 1) --> V( 1) amplitude = 0.8998 D( 1) --> V( 7) amplitude = -0.3023 Excited state 4: excitation energy (eV) = 2143.0662 Total energy for state 4: -263.377126021950 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0028 Y 0.0000 Z Strength : 0.0004 D( 1) --> V( 2) amplitude = 0.9293 D( 1) --> V( 5) amplitude = -0.2224 D( 1) --> V( 12) amplitude = 0.2826 Excited state 5: excitation energy (eV) = 2143.0667 Total energy for state 5: -263.377107922082 Multiplicity: Singlet Trans. Mom.: 0.0028 X 0.0000 Y 0.0000 Z Strength : 0.0004 D( 1) --> V( 3) amplitude = 0.9283 D( 1) --> V( 6) amplitude = 0.2262 D( 1) --> V( 11) amplitude = 0.2828 Excited state 6: excitation energy (eV) = 2143.1160 Total energy for state 6: -263.375295724085 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0041 Z Strength : 0.0009 D( 1) --> V( 4) amplitude = 0.9306 D( 1) --> V( 13) amplitude = 0.2721 --------------------------------------------------- Timing summary (seconds) CPU time 10.57s System time 0.00s Wall time 11.03s STSman time: CPU 0.00 s wall 0.00 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -78.777 -6.697 -4.758 -4.758 -4.755 -0.668 -0.398 -0.398 1 A1 2 A1 1 E 1 E 3 A1 4 A1 2 E 2 E -0.288 5 A1 -- Virtual -- -0.012 0.014 0.014 0.015 0.019 0.019 0.023 0.038 6 A1 3 E 3 E 7 A1 4 E 4 E 8 A1 5 E 0.038 0.061 0.073 0.073 0.082 0.136 0.136 0.144 5 E 9 A1 6 E 6 E 10 A1 7 E 7 E 11 A1 0.207 0.316 0.316 0.337 0.468 0.468 0.537 0.613 12 A1 8 E 8 E 13 A1 9 E 9 E 14 A1 10 E 0.613 0.645 0.724 0.938 0.938 1.336 1.378 1.378 10 E 15 A1 16 A1 11 E 11 E 1 A2 12 E 12 E 1.502 1.508 1.508 1.728 1.728 1.784 2.033 2.192 17 A1 13 E 13 E 14 E 14 E 18 A1 19 A1 15 E 2.192 2.659 2.659 2.772 7.197 14.268 14.277 14.277 15 E 16 E 16 E 20 A1 21 A1 22 A1 17 E 17 E 165.179 23 A1 Beta MOs, Restricted -- Occupied -- -78.777 -6.697 -4.758 -4.758 -4.755 -0.668 -0.398 -0.398 1 A1 2 A1 1 E 1 E 3 A1 4 A1 2 E 2 E -0.288 5 A1 -- Virtual -- -0.012 0.014 0.014 0.015 0.019 0.019 0.023 0.038 6 A1 3 E 3 E 7 A1 4 E 4 E 8 A1 5 E 0.038 0.061 0.073 0.073 0.082 0.136 0.136 0.144 5 E 9 A1 6 E 6 E 10 A1 7 E 7 E 11 A1 0.207 0.316 0.316 0.337 0.468 0.468 0.537 0.613 12 A1 8 E 8 E 13 A1 9 E 9 E 14 A1 10 E 0.613 0.645 0.724 0.938 0.938 1.336 1.378 1.378 10 E 15 A1 16 A1 11 E 11 E 1 A2 12 E 12 E 1.502 1.508 1.508 1.728 1.728 1.784 2.033 2.192 17 A1 13 E 13 E 14 E 14 E 18 A1 19 A1 15 E 2.192 2.659 2.659 2.772 7.197 14.268 14.277 14.277 15 E 16 E 16 E 20 A1 21 A1 22 A1 17 E 17 E 165.179 23 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103310 2 P 0.309849 3 H -0.103269 4 H -0.103269 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.7825 Tot 0.7825 Quadrupole Moments (Debye-Ang) XX -15.1254 XY 0.0000 YY -15.1253 XZ 0.0001 YZ 0.0000 ZZ -17.6487 Octapole Moments (Debye-Ang^2) XXX -0.2156 XXY 0.0000 XYY 0.2155 YYY 0.0000 XXZ -0.0896 XYZ 0.0000 YYZ -0.0896 XZZ 0.0000 YZZ 0.0000 ZZZ -1.6911 Hexadecapole Moments (Debye-Ang^3) XXXX -33.4137 XXXY 0.0000 XXYY -11.1378 XYYY 0.0000 YYYY -33.4133 XXXZ -0.3348 XXYZ 0.0000 XYYZ 0.3354 YYYZ 0.0000 XXZZ -12.0492 XYZZ 0.0000 YYZZ -12.0491 XZZZ 0.0004 YZZZ 0.0000 ZZZZ -40.6905 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\SP\ProcedureUnspecified\BasisUnspecified\13\distrib\25Feb2011\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\P\H,1,1.42385\H,1,1.42385,2,93.3658\H,1,1.42385,2,93.3658,3,-93.576,0\\\@ Total job time: 26.07s(wall), 24.58s(cpu) Fri Feb 25 15:31:33 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...