mFile = /dftman/home/distrib/tmp/qc40/bin/mpi/machines Process 0 of 1 is on openman.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 Oct 8 16:00:45 2010 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Compute the electron-transfer coupling for a pair of stacked-ethylene with 'relaxed' charge-localized states. $end $molecule -1 2 -- 0 1, -1 2 C 0.662489 0.000000 0.000000 H 1.227637 0.917083 0.000000 H 1.227637 -0.917083 0.000000 C -0.662489 0.000000 0.000000 H -1.227637 -0.917083 0.000000 H -1.227637 0.917083 0.000000 -- -1 2, 0 1 C 0.720595 0.000000 4.5 H 1.288664 0.921368 4.5 H 1.288664 -0.921368 4.5 C -0.720595 0.000000 4.5 H -1.288664 -0.921368 4.5 H -1.288664 0.921368 4.5 $end $rem JOBTYPE SP EXCHANGE HF BASIS 6-31G(d) SCF_PRINT_FRGM TRUE SYM_IGNORE TRUE SCF_GUESS FRAGMO STS_DC RELAX $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.662489 0.000000 0.000000 2 H 1.227637 0.917083 0.000000 3 H 1.227637 -0.917083 0.000000 4 C -0.662489 0.000000 0.000000 5 H -1.227637 -0.917083 0.000000 6 H -1.227637 0.917083 0.000000 7 C 0.720595 0.000000 4.500000 8 H 1.288664 0.921368 4.500000 9 H 1.288664 -0.921368 4.500000 10 C -0.720595 0.000000 4.500000 11 H -1.288664 -0.921368 4.500000 12 H -1.288664 0.921368 4.500000 ---------------------------------------------------- Nuclear Repulsion Energy = 94.4239193806 hartrees There are 17 alpha and 16 beta electrons Requested basis set is 6-31G(d) There are 32 shells and 76 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) C ( 1) H ( 2) H ( 3) C ( 4) H ( 5) H ( 6) H ( 2) 1.077234 H ( 3) 1.077234 1.834166 C ( 4) 1.324978 2.100861 2.100861 H ( 5) 2.100861 3.064724 2.455274 1.077234 H ( 6) 2.100861 2.455274 3.064724 1.077234 1.834166 C ( 7) 4.500375 4.620404 4.620404 4.707751 4.988652 4.988652 H ( 8) 4.635840 4.500416 4.861443 4.990583 5.473726 5.155753 H ( 9) 4.635840 4.861443 4.500416 4.990583 5.155753 5.473726 C ( 10) 4.707751 4.988652 4.988652 4.500375 4.620404 4.620404 H ( 11) 4.990583 5.473726 5.155753 4.635840 4.500416 4.861443 H ( 12) 4.990583 5.155753 5.473726 4.635840 4.861443 4.500416 C ( 7) H ( 8) H ( 9) C ( 10) H ( 11) H ( 8) 1.082415 H ( 9) 1.082415 1.842736 C ( 10) 1.441190 2.210439 2.210439 H ( 11) 2.210439 3.168327 2.577328 1.082415 H ( 12) 2.210439 2.577328 3.168327 1.082415 1.842736 A cutoff of 1.0D-08 yielded 428 shell pairs There are 2358 function pairs Smallest overlap matrix eigenvalue = 7.44E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000213 hartrees Guess MOs from converged MOs on fragments QCSCRATCH is /dftman/home/distrib/scratch QCFILEPREF is /dftman/home/distrib/scratch/qchem29590/ QCRUNNAME is qchem29590 ----------------------------------------------------------------- SCF on fragment 1 out of 2 in state 1 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s1.input stdout Frg1s1 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s1.input stdout Frg1s1 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg1s1.input /dftman/home/distrib/scratch/qchem29590//Frg1s1/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg1s1/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg1s1/ Alpha electrons: 8 Beta electrons: 8 ----------------------------------------------------------------- SCF on fragment 2 out of 2 in state 1 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s1.input stdout Frg2s1 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s1.input stdout Frg2s1 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg2s1.input /dftman/home/distrib/scratch/qchem29590//Frg2s1/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg2s1/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg2s1/ Alpha electrons: 9 Beta electrons: 8 Total alpha electrons: 17 Total beta electrons: 16 ----------------------------------------------------------------- SCF on fragment 1 out of 2 in state 2 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s2.input stdout Frg1s2 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s2.input stdout Frg1s2 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg1s2.input /dftman/home/distrib/scratch/qchem29590//Frg1s2/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg1s2/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg1s2/ Alpha electrons: 9 Beta electrons: 8 ----------------------------------------------------------------- SCF on fragment 2 out of 2 in state 2 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s2.input stdout Frg2s2 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s2.input stdout Frg2s2 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg2s2.input /dftman/home/distrib/scratch/qchem29590//Frg2s2/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg2s2/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg2s2/ Alpha electrons: 8 Beta electrons: 8 Total alpha electrons: 17 Total beta electrons: 16 ----------------------------------------------------------------- Done with SCF on isolated fragments ----------------------------------------------------------------- -------------------------------------------------------------- Start with Direct-Coupling Calculation -------------------------------------------------------------- Calculate off-diagonal matrix elements (i,f): Smallest singular value = 9.38E-03 Smallest singular value = 9.89E-01 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = 0.1078074921 EKb = 0.1052659829 EJ = -1.5718460091 E1par = 3.6303045185 Calculate diagonal matrix elements (i,i): Smallest singular value = 9.91E-01 Smallest singular value = 9.90E-01 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.1121653346 EKb = -11.6226100277 EJ = 175.5285697398 E1par = -402.0968417275 Calculate diagonal matrix elements (f,f): Smallest singular value = 9.91E-01 Smallest singular value = 9.90E-01 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.0966919060 EKb = -11.6246805115 EJ = 175.5364464896 E1par = -402.0880736203 Direct-Coupling Matrix Elements (a.u.): DC Matrix Element Hif = 2.2715319844 DC Matrix Element Sif = -0.0090537492 DC Matrix Element Hii = -250.3030473500 DC Matrix Element Sii = 0.9998199297 DC Matrix Element Hff = -250.2729995482 DC Matrix Element Sff = 0.9998173161 Effective Coupling (in eV) = 0.1381590773 -------------------------------------------------------------- DC time: CPU 3.38 s wall 3.45 s ----------------------------------------------------------------- MOs relax using guess 1 ----------------------------------------------------------------- An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -155.9244251442 1.02E-03 2 -155.9256272329 2.21E-04 3 -155.9257237107 5.51E-05 4 -155.9257472892 1.83E-05 5 -155.9257517879 8.07E-06 Convergence criterion met --------------------------------------- = 0.7641 SCF time: CPU 1.41 s wall 1.55 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -11.111 -11.109 -10.915 -10.914 -0.915 -0.708 -0.675 -0.531 -0.525 -0.470 -0.390 -0.332 -0.260 -0.254 -0.230 -0.140 0.079 -- Virtual -- 0.300 0.376 0.403 0.419 0.497 0.500 0.525 0.543 0.605 0.615 0.725 0.779 0.883 0.887 0.964 0.981 1.004 1.018 1.065 1.072 1.120 1.136 1.155 1.224 1.275 1.323 1.331 1.422 1.430 1.456 1.475 1.480 1.556 1.599 1.687 1.861 1.934 2.003 2.151 2.250 2.319 2.376 2.449 2.505 2.528 2.610 2.610 2.751 2.839 2.856 2.897 3.187 3.194 3.270 3.273 4.644 4.783 4.789 4.993 Beta MOs -- Occupied -- -11.111 -11.109 -10.902 -10.901 -0.915 -0.675 -0.666 -0.525 -0.480 -0.470 -0.390 -0.324 -0.254 -0.250 -0.225 -0.005 -- Virtual -- 0.300 0.376 0.403 0.419 0.488 0.500 0.511 0.543 0.545 0.605 0.621 0.738 0.779 0.883 0.889 0.968 0.987 1.007 1.018 1.076 1.124 1.148 1.189 1.207 1.224 1.275 1.323 1.331 1.427 1.442 1.457 1.492 1.495 1.582 1.599 1.690 1.861 1.934 2.061 2.197 2.250 2.319 2.433 2.449 2.528 2.556 2.618 2.618 2.751 2.839 2.892 2.946 3.187 3.194 3.280 3.291 4.644 4.789 4.800 5.012 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.324221 0.001745 2 H 0.161121 -0.000089 3 H 0.161121 -0.000089 4 C -0.324221 0.001745 5 H 0.161121 -0.000089 6 H 0.161121 -0.000089 7 C -0.523276 0.637188 8 H 0.012628 -0.069378 9 H 0.012628 -0.069378 10 C -0.523276 0.637188 11 H 0.012628 -0.069378 12 H 0.012628 -0.069378 -------------------------------------------------------- Sum of atomic charges = -1.000000 Sum of spin charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -4.8032 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -21.2567 Tot 21.2567 Quadrupole Moments (Debye-Ang) XX -32.4431 XY 0.0000 YY -28.5849 XZ 0.0000 YZ 0.0000 ZZ -132.3260 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -90.7564 XYZ 0.0000 YYZ -72.8736 XZZ 0.0000 YZZ 0.0000 ZZZ -705.7661 Hexadecapole Moments (Debye-Ang^3) XXXX -165.8090 XXXY 0.0000 XXYY -35.3345 XYYY 0.0000 YYYY -61.4977 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -446.7304 XYZZ 0.0000 YYZZ -346.2367 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4431.9528 ----------------------------------------------------------------- ----------------------------------------------------------------- MOs relax using guess 2 ----------------------------------------------------------------- An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -155.8950298512 1.02E-03 2 -155.8963727531 2.23E-04 3 -155.8965876124 7.58E-05 4 -155.8967072438 4.61E-05 5 -155.8967771238 3.10E-05 6 -155.8968231621 1.59E-05 7 -155.8968280317 4.34E-06 Convergence criterion met --------------------------------------- = 0.7609 SCF time: CPU 1.87 s wall 1.97 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -11.128 -11.127 -10.900 -10.899 -0.879 -0.739 -0.685 -0.521 -0.509 -0.447 -0.403 -0.346 -0.283 -0.227 -0.217 -0.155 0.111 -- Virtual -- 0.271 0.376 0.409 0.410 0.492 0.499 0.536 0.536 0.579 0.623 0.748 0.821 0.856 0.906 0.938 0.967 0.989 0.997 1.046 1.054 1.131 1.132 1.228 1.255 1.260 1.314 1.316 1.391 1.401 1.446 1.485 1.496 1.529 1.619 1.759 1.833 1.972 2.029 2.116 2.206 2.328 2.421 2.422 2.426 2.500 2.634 2.678 2.714 2.717 2.930 3.021 3.083 3.083 3.374 3.386 4.586 4.798 4.840 4.984 Beta MOs -- Occupied -- -11.128 -11.127 -10.889 -10.887 -0.878 -0.702 -0.684 -0.509 -0.471 -0.447 -0.403 -0.338 -0.273 -0.225 -0.212 -0.032 -- Virtual -- 0.276 0.376 0.409 0.410 0.493 0.510 0.512 0.538 0.553 0.579 0.628 0.759 0.821 0.856 0.909 0.943 0.971 0.990 1.001 1.046 1.101 1.146 1.219 1.255 1.260 1.271 1.314 1.316 1.394 1.402 1.457 1.502 1.511 1.529 1.643 1.763 1.834 1.973 2.090 2.157 2.207 2.329 2.422 2.426 2.475 2.534 2.643 2.679 2.718 2.732 2.964 3.067 3.083 3.084 3.384 3.401 4.586 4.799 4.856 5.001 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.507907 0.624471 2 H 0.009145 -0.067293 3 H 0.009145 -0.067293 4 C -0.507907 0.624471 5 H 0.009145 -0.067293 6 H 0.009145 -0.067293 7 C -0.341081 0.011866 8 H 0.165349 -0.000876 9 H 0.165349 -0.000876 10 C -0.341081 0.011866 11 H 0.165349 -0.000876 12 H 0.165349 -0.000876 -------------------------------------------------------- Sum of atomic charges = -1.000000 Sum of spin charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -4.8032 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.7113 Tot 0.7113 Quadrupole Moments (Debye-Ang) XX -32.0612 XY 0.0000 YY -28.5706 XZ 0.0000 YZ 0.0000 ZZ -39.9917 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -54.6023 XYZ 0.0000 YYZ -56.4367 XZZ 0.0000 YZZ 0.0000 ZZZ -240.4886 Hexadecapole Moments (Debye-Ang^3) XXXX -163.5641 XXXY 0.0000 XXYY -34.7810 XYYY 0.0000 YYYY -61.3987 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -283.9847 XYZZ 0.0000 YYZZ -272.2982 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -2117.5919 ----------------------------------------------------------------- -------------------------------------------------------------- Start with Direct-Coupling Calculation -------------------------------------------------------------- Calculate off-diagonal matrix elements (i,f): Smallest singular value = -1.95E-01 Smallest singular value = -9.97E-01 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = 2.2650725710 EKb = 2.1911265890 EJ = -33.0080638872 E1par = 75.7396552967 Calculate diagonal matrix elements (i,i): Smallest singular value = 1.00E+00 Smallest singular value = 1.00E+00 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.1114353319 EKb = -11.6231913694 EJ = 175.4812069992 E1par = -402.0962526714 Calculate diagonal matrix elements (f,f): Smallest singular value = 1.00E+00 Smallest singular value = 1.00E+00 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.0898486297 EKb = -11.6260626996 EJ = 175.4782134420 E1par = -402.0830496367 Direct-Coupling Matrix Elements (a.u.): DC Matrix Element Hif = 47.1877905695 DC Matrix Element Sif = -0.1884762998 DC Matrix Element Hii = -250.3496723736 DC Matrix Element Sii = 1.0000000000 DC Matrix Element Hff = -250.3207475239 DC Matrix Element Sff = 1.0000000000 Effective Coupling (in eV) = 0.1562046211 -------------------------------------------------------------- DC time: CPU 3.38 s wall 3.44 s No wavefunction analysis requested Archival summary: 1\1\openman\SP\HF\6-31G*\48(1-,2)\distrib\2010Fri82010\0\\#,HF,6-31G*,\\-1,2\C\H,1,1.07723\H,1,1.07723,2,116.713\C,1,1.32498,2,121.643,3,-180,0\H,4,1.07723,1,121.643,2,-180,0\H,4,1.07723,1,121.643,2,0,0\C,4,4.50038,1,90.7398,2,-90,0\H,7,1.08241,4,90.3882,1,-121.654,0\H,7,1.08241,4,90.3882,1,121.654,0\C,7,1.44119,4,89.2602,1,0,0\H,10,1.08241,7,121.656,4,90,0\H,10,1.08241,7,121.656,4,-90,0\\HF=0\\@ Total job time: 14.66s(wall), 10.11s(cpu) Fri Oct 8 16:00:59 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 2 of 3 ************************************************************* mFile = /dftman/home/distrib/tmp/qc40/bin/mpi/machines Process 0 of 1 is on openman.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 Oct 8 16:01:02 2010 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Compute the electron-transfer coupling for a pair of stacked-ethylene with 'relaxed' charge-localized states. Batch job $end $molecule -1 2 -- 0 1, -1 2 C 0.662489 0.000000 0.000000 H 1.227637 0.917083 0.000000 H 1.227637 -0.917083 0.000000 C -0.662489 0.000000 0.000000 H -1.227637 -0.917083 0.000000 H -1.227637 0.917083 0.000000 -- -1 2, 0 1 C 0.720595 0.000000 10.0 H 1.288664 0.921368 10.0 H 1.288664 -0.921368 10.0 C -0.720595 0.000000 10.0 H -1.288664 -0.921368 10.0 H -1.288664 0.921368 10.0 $end $rem JOBTYPE SP EXCHANGE HF BASIS 6-31G(d) SCF_PRINT_FRGM TRUE SYM_IGNORE TRUE SCF_GUESS FRAGMO STS_DC TRUE $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.662489 0.000000 0.000000 2 H 1.227637 0.917083 0.000000 3 H 1.227637 -0.917083 0.000000 4 C -0.662489 0.000000 0.000000 5 H -1.227637 -0.917083 0.000000 6 H -1.227637 0.917083 0.000000 7 C 0.720595 0.000000 10.000000 8 H 1.288664 0.921368 10.000000 9 H 1.288664 -0.921368 10.000000 10 C -0.720595 0.000000 10.000000 11 H -1.288664 -0.921368 10.000000 12 H -1.288664 0.921368 10.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 79.0023186468 hartrees There are 17 alpha and 16 beta electrons Requested basis set is 6-31G(d) There are 32 shells and 76 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) C ( 1) H ( 2) H ( 3) C ( 4) H ( 5) H ( 6) H ( 2) 1.077234 H ( 3) 1.077234 1.834166 C ( 4) 1.324978 2.100861 2.100861 H ( 5) 2.100861 3.064724 2.455274 1.077234 H ( 6) 2.100861 2.455274 3.064724 1.077234 1.834166 C ( 7) 10.000169 10.054757 10.054757 10.095193 10.229206 10.229206 H ( 8) 10.061859 10.000187 10.167774 10.230147 10.474334 10.311731 H ( 9) 10.061859 10.167774 10.000187 10.230147 10.311731 10.474334 C ( 10) 10.095193 10.229206 10.229206 10.000169 10.054757 10.054757 H ( 11) 10.230147 10.474334 10.311731 10.061859 10.000187 10.167774 H ( 12) 10.230147 10.311731 10.474334 10.061859 10.167774 10.000187 C ( 7) H ( 8) H ( 9) C ( 10) H ( 11) H ( 8) 1.082415 H ( 9) 1.082415 1.842736 C ( 10) 1.441190 2.210439 2.210439 H ( 11) 2.210439 3.168327 2.577328 1.082415 H ( 12) 2.210439 2.577328 3.168327 1.082415 1.842736 A cutoff of 1.0D-08 yielded 272 shell pairs There are 1590 function pairs Smallest overlap matrix eigenvalue = 7.45E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-02 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000037 hartrees Guess MOs from converged MOs on fragments QCSCRATCH is /dftman/home/distrib/scratch QCFILEPREF is /dftman/home/distrib/scratch/qchem29590/ QCRUNNAME is qchem29590 ----------------------------------------------------------------- SCF on fragment 1 out of 2 in state 1 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s1.input stdout Frg1s1 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s1.input stdout Frg1s1 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg1s1.input /dftman/home/distrib/scratch/qchem29590//Frg1s1/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg1s1/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg1s1/ Alpha electrons: 8 Beta electrons: 8 ----------------------------------------------------------------- SCF on fragment 2 out of 2 in state 1 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s1.input stdout Frg2s1 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s1.input stdout Frg2s1 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg2s1.input /dftman/home/distrib/scratch/qchem29590//Frg2s1/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg2s1/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg2s1/ Alpha electrons: 9 Beta electrons: 8 Total alpha electrons: 17 Total beta electrons: 16 ----------------------------------------------------------------- SCF on fragment 1 out of 2 in state 2 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s2.input stdout Frg1s2 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg1s2.input stdout Frg1s2 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg1s2.input /dftman/home/distrib/scratch/qchem29590//Frg1s2/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg1s2/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg1s2/ Alpha electrons: 9 Beta electrons: 8 ----------------------------------------------------------------- SCF on fragment 2 out of 2 in state 2 ----------------------------------------------------------------- /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s2.input stdout Frg2s2 /dftman/home/distrib/tmp/qc40/bin/xr.csh /dftman/home/distrib/scratch/qchem29590/Frg2s2.input stdout Frg2s2 /dftman/home/distrib/tmp/qc40/qcbin_relp/qcprog.exe_relp_s /dftman/home/distrib/scratch/qchem29590/Frg2s2.input /dftman/home/distrib/scratch/qchem29590//Frg2s2/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem29590/Frg2s2/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem29590/Frg2s2/ Alpha electrons: 8 Beta electrons: 8 Total alpha electrons: 17 Total beta electrons: 16 ----------------------------------------------------------------- Done with SCF on isolated fragments ----------------------------------------------------------------- -------------------------------------------------------------- Start with Direct-Coupling Calculation -------------------------------------------------------------- Calculate off-diagonal matrix elements (i,f): Smallest singular value = -0.00E+00 Smallest singular value = 9.97E-01 !! One vanished singular value found Creating the generalized density matrices (1) Corresponding 1e and 2e contributions: EKa = 0.0000000000 EKb = 0.0000000000 EJ = 0.0000000000 E1par = 0.0000000000 Calculate diagonal matrix elements (i,i): Smallest singular value = 1.00E+00 Smallest singular value = 1.00E+00 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.1142719177 EKb = -11.6246318749 EJ = 159.0657582700 E1par = -370.2570151299 Calculate diagonal matrix elements (f,f): Smallest singular value = 1.00E+00 Smallest singular value = 1.00E+00 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.0988243619 EKb = -11.6267333636 EJ = 159.0722489737 E1par = -370.2479395948 Direct-Coupling Matrix Elements (a.u.): DC Matrix Element Hif = 0.000000E+00 DC Matrix Element Sif = -0.000000E+00 DC Matrix Element Hii = -234.9301606526 DC Matrix Element Sii = 1.0000000000 DC Matrix Element Hff = -234.9012483466 DC Matrix Element Sff = 1.0000000000 Effective Coupling (in eV) = 0.000000E+00 -------------------------------------------------------------- DC time: CPU 1.89 s wall 1.93 s No wavefunction analysis requested Archival summary: 1\1\openman\SP\HF\6-31G*\48(1-,2)\distrib\2010Fri82010\0\\#,HF,6-31G*,\\-1,2\C\H,1,1.07723\H,1,1.07723,2,116.713\C,1,1.32498,2,121.643,3,-180,0\H,4,1.07723,1,121.643,2,-180,0\H,4,1.07723,1,121.643,2,0,0\C,4,10.0002,1,90.3329,2,-90,0\H,7,1.08241,4,90.1747,1,-121.655,0\H,7,1.08241,4,90.1747,1,121.655,0\C,7,1.44119,4,89.6671,1,0,0\H,10,1.08241,7,121.656,4,90,0\H,10,1.08241,7,121.656,4,-90,0\\HF=79.0023186\\@ Total job time: 6.71s(wall), 1.93s(cpu) Fri Oct 8 16:01:08 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 3 of 3 ************************************************************* mFile = /dftman/home/distrib/tmp/qc40/bin/mpi/machines Process 0 of 1 is on openman.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 Oct 8 16:01:11 2010 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule -1 2 C 0.662489 0.000000 0.000000 H 1.227637 0.917083 0.000000 H 1.227637 -0.917083 0.000000 C -0.662489 0.000000 0.000000 H -1.227637 -0.917083 0.000000 H -1.227637 0.917083 0.000000 C 0.720595 0.000000 4.5 H 1.288664 0.921368 4.5 H 1.288664 -0.921368 4.5 C -0.720595 0.000000 4.5 H -1.288664 -0.921368 4.5 H -1.288664 0.921368 4.5 $end $rem JOBTYPE SP EXCHANGE HF BASIS 6-31G(d) SYM_IGNORE TRUE SCF_GUESS READ STS_DC RELAX $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.662489 0.000000 0.000000 2 H 1.227637 0.917083 0.000000 3 H 1.227637 -0.917083 0.000000 4 C -0.662489 0.000000 0.000000 5 H -1.227637 -0.917083 0.000000 6 H -1.227637 0.917083 0.000000 7 C 0.720595 0.000000 4.500000 8 H 1.288664 0.921368 4.500000 9 H 1.288664 -0.921368 4.500000 10 C -0.720595 0.000000 4.500000 11 H -1.288664 -0.921368 4.500000 12 H -1.288664 0.921368 4.500000 ---------------------------------------------------- Nuclear Repulsion Energy = 94.4239193806 hartrees There are 17 alpha and 16 beta electrons Requested basis set is 6-31G(d) There are 32 shells and 76 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) C ( 1) H ( 2) H ( 3) C ( 4) H ( 5) H ( 6) H ( 2) 1.077234 H ( 3) 1.077234 1.834166 C ( 4) 1.324978 2.100861 2.100861 H ( 5) 2.100861 3.064724 2.455274 1.077234 H ( 6) 2.100861 2.455274 3.064724 1.077234 1.834166 C ( 7) 4.500375 4.620404 4.620404 4.707751 4.988652 4.988652 H ( 8) 4.635840 4.500416 4.861443 4.990583 5.473726 5.155753 H ( 9) 4.635840 4.861443 4.500416 4.990583 5.155753 5.473726 C ( 10) 4.707751 4.988652 4.988652 4.500375 4.620404 4.620404 H ( 11) 4.990583 5.473726 5.155753 4.635840 4.500416 4.861443 H ( 12) 4.990583 5.155753 5.473726 4.635840 4.861443 4.500416 C ( 7) H ( 8) H ( 9) C ( 10) H ( 11) H ( 8) 1.082415 H ( 9) 1.082415 1.842736 C ( 10) 1.441190 2.210439 2.210439 H ( 11) 2.210439 3.168327 2.577328 1.082415 H ( 12) 2.210439 2.577328 3.168327 1.082415 1.842736 A cutoff of 1.0D-08 yielded 428 shell pairs There are 2358 function pairs Smallest overlap matrix eigenvalue = 7.44E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000213 hartrees ----------------------------------------------------------------- MOs relax using guess 1 ----------------------------------------------------------------- An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -155.9244251442 1.02E-03 2 -155.9256272329 2.21E-04 3 -155.9257237107 5.51E-05 4 -155.9257472892 1.83E-05 5 -155.9257517879 8.07E-06 Convergence criterion met --------------------------------------- = 0.7641 SCF time: CPU 1.40 s wall 1.47 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -11.111 -11.109 -10.915 -10.914 -0.915 -0.708 -0.675 -0.531 -0.525 -0.470 -0.390 -0.332 -0.260 -0.254 -0.230 -0.140 0.079 -- Virtual -- 0.300 0.376 0.403 0.419 0.497 0.500 0.525 0.543 0.605 0.615 0.725 0.779 0.883 0.887 0.964 0.981 1.004 1.018 1.065 1.072 1.120 1.136 1.155 1.224 1.275 1.323 1.331 1.422 1.430 1.456 1.475 1.480 1.556 1.599 1.687 1.861 1.934 2.003 2.151 2.250 2.319 2.376 2.449 2.505 2.528 2.610 2.610 2.751 2.839 2.856 2.897 3.187 3.194 3.270 3.273 4.644 4.783 4.789 4.993 Beta MOs -- Occupied -- -11.111 -11.109 -10.902 -10.901 -0.915 -0.675 -0.666 -0.525 -0.480 -0.470 -0.390 -0.324 -0.254 -0.250 -0.225 -0.005 -- Virtual -- 0.300 0.376 0.403 0.419 0.488 0.500 0.511 0.543 0.545 0.605 0.621 0.738 0.779 0.883 0.889 0.968 0.987 1.007 1.018 1.076 1.124 1.148 1.189 1.207 1.224 1.275 1.323 1.331 1.427 1.442 1.457 1.492 1.495 1.582 1.599 1.690 1.861 1.934 2.061 2.197 2.250 2.319 2.433 2.449 2.528 2.556 2.618 2.618 2.751 2.839 2.892 2.946 3.187 3.194 3.280 3.291 4.644 4.789 4.800 5.012 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.324221 0.001745 2 H 0.161121 -0.000089 3 H 0.161121 -0.000089 4 C -0.324221 0.001745 5 H 0.161121 -0.000089 6 H 0.161121 -0.000089 7 C -0.523276 0.637188 8 H 0.012628 -0.069378 9 H 0.012628 -0.069378 10 C -0.523276 0.637188 11 H 0.012628 -0.069378 12 H 0.012628 -0.069378 -------------------------------------------------------- Sum of atomic charges = -1.000000 Sum of spin charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -4.8032 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -21.2567 Tot 21.2567 Quadrupole Moments (Debye-Ang) XX -32.4431 XY 0.0000 YY -28.5849 XZ 0.0000 YZ 0.0000 ZZ -132.3260 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -90.7564 XYZ 0.0000 YYZ -72.8736 XZZ 0.0000 YZZ 0.0000 ZZZ -705.7661 Hexadecapole Moments (Debye-Ang^3) XXXX -165.8090 XXXY 0.0000 XXYY -35.3345 XYYY 0.0000 YYYY -61.4977 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -446.7304 XYZZ 0.0000 YYZZ -346.2367 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4431.9528 ----------------------------------------------------------------- ----------------------------------------------------------------- MOs relax using guess 2 ----------------------------------------------------------------- An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -155.8950298513 1.02E-03 2 -155.8963727531 2.23E-04 3 -155.8965876124 7.58E-05 4 -155.8967072438 4.61E-05 5 -155.8967771238 3.10E-05 6 -155.8968231621 1.59E-05 7 -155.8968280317 4.34E-06 Convergence criterion met --------------------------------------- = 0.7609 SCF time: CPU 1.87 s wall 1.97 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -11.128 -11.127 -10.900 -10.899 -0.879 -0.739 -0.685 -0.521 -0.509 -0.447 -0.403 -0.346 -0.283 -0.227 -0.217 -0.155 0.111 -- Virtual -- 0.271 0.376 0.409 0.410 0.492 0.499 0.536 0.536 0.579 0.623 0.748 0.821 0.856 0.906 0.938 0.967 0.989 0.997 1.046 1.054 1.131 1.132 1.228 1.255 1.260 1.314 1.316 1.391 1.401 1.446 1.485 1.496 1.529 1.619 1.759 1.833 1.972 2.029 2.116 2.206 2.328 2.421 2.422 2.426 2.500 2.634 2.678 2.714 2.717 2.930 3.021 3.083 3.083 3.374 3.386 4.586 4.798 4.840 4.984 Beta MOs -- Occupied -- -11.128 -11.127 -10.889 -10.887 -0.878 -0.702 -0.684 -0.509 -0.471 -0.447 -0.403 -0.338 -0.273 -0.225 -0.212 -0.032 -- Virtual -- 0.276 0.376 0.409 0.410 0.493 0.510 0.512 0.538 0.553 0.579 0.628 0.759 0.821 0.856 0.909 0.943 0.971 0.990 1.001 1.046 1.101 1.146 1.219 1.255 1.260 1.271 1.314 1.316 1.394 1.402 1.457 1.502 1.511 1.529 1.643 1.763 1.834 1.973 2.090 2.157 2.207 2.329 2.422 2.426 2.475 2.534 2.643 2.679 2.718 2.732 2.964 3.067 3.083 3.084 3.384 3.401 4.586 4.799 4.856 5.001 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.507907 0.624471 2 H 0.009145 -0.067293 3 H 0.009145 -0.067293 4 C -0.507907 0.624471 5 H 0.009145 -0.067293 6 H 0.009145 -0.067293 7 C -0.341081 0.011866 8 H 0.165349 -0.000876 9 H 0.165349 -0.000876 10 C -0.341081 0.011866 11 H 0.165349 -0.000876 12 H 0.165349 -0.000876 -------------------------------------------------------- Sum of atomic charges = -1.000000 Sum of spin charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -4.8032 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.7113 Tot 0.7113 Quadrupole Moments (Debye-Ang) XX -32.0612 XY 0.0000 YY -28.5706 XZ 0.0000 YZ 0.0000 ZZ -39.9917 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -54.6023 XYZ 0.0000 YYZ -56.4367 XZZ 0.0000 YZZ 0.0000 ZZZ -240.4886 Hexadecapole Moments (Debye-Ang^3) XXXX -163.5641 XXXY 0.0000 XXYY -34.7810 XYYY 0.0000 YYYY -61.3987 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -283.9847 XYZZ 0.0000 YYZZ -272.2982 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -2117.5919 ----------------------------------------------------------------- -------------------------------------------------------------- Start with Direct-Coupling Calculation -------------------------------------------------------------- Calculate off-diagonal matrix elements (i,f): Smallest singular value = 1.95E-01 Smallest singular value = 9.97E-01 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -2.2650725710 EKb = -2.1911265891 EJ = 33.0080638879 E1par = -75.7396552981 Calculate diagonal matrix elements (i,i): Smallest singular value = 1.00E+00 Smallest singular value = 1.00E+00 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.1114353319 EKb = -11.6231913694 EJ = 175.4812069992 E1par = -402.0962526714 Calculate diagonal matrix elements (f,f): Smallest singular value = 1.00E+00 Smallest singular value = 1.00E+00 Creating the generalized density matrices (0) Corresponding 1e and 2e contributions: EKa = -12.0898486297 EKb = -11.6260626996 EJ = 175.4782134420 E1par = -402.0830496367 Direct-Coupling Matrix Elements (a.u.): DC Matrix Element Hif = -47.1877905704 DC Matrix Element Sif = 0.1884762998 DC Matrix Element Hii = -250.3496723736 DC Matrix Element Sii = 1.0000000000 DC Matrix Element Hff = -250.3207475239 DC Matrix Element Sff = 1.0000000000 Effective Coupling (in eV) = -0.1562046211 -------------------------------------------------------------- DC time: CPU 3.38 s wall 3.45 s No wavefunction analysis requested Archival summary: 1\1\openman\SP\HF\6-31G*\48(1-,2)\distrib\2010Fri82010\0\\#,HF,6-31G*,\\-1,2\C\H,1,1.07723\H,1,1.07723,2,116.713\C,1,1.32498,2,121.643,3,-180,0\H,4,1.07723,1,121.643,2,-180,0\H,4,1.07723,1,121.643,2,0,0\C,4,4.50038,1,90.7398,2,-90,0\H,7,1.08241,4,90.3882,1,-121.654,0\H,7,1.08241,4,90.3882,1,121.654,0\C,7,1.44119,4,89.2602,1,0,0\H,10,1.08241,7,121.656,4,90,0\H,10,1.08241,7,121.656,4,-90,0\\HF=0\\@ Total job time: 7.05s(wall), 6.71s(cpu) Fri Oct 8 16:01:18 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...