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 Tue Feb 1 12:34:30 2011 Host: openman 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Compute the electron-transfer coupling for a pair of stacked-ethylene with '1+1' 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 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 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/qchem8046/ QCRUNNAME is qchem8046 ----------------------------------------------------------------- SCF on fragment 1 out of 2 in state 1 ----------------------------------------------------------------- /dftman/home/distrib/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg1s1.input stdout Frg1s1 /dftman/home/distrib/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg1s1.input stdout Frg1s1 /dftman/home/distrib/qc40f_trunk/qcbin_1227p/qcprog.exe_1227p_s /dftman/home/distrib/scratch/qchem8046/Frg1s1.input /dftman/home/distrib/scratch/qchem8046//Frg1s1/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem8046/Frg1s1/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem8046/Frg1s1/ Alpha electrons: 8 Beta electrons: 8 ----------------------------------------------------------------- SCF on fragment 2 out of 2 in state 1 ----------------------------------------------------------------- /dftman/home/distrib/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg2s1.input stdout Frg2s1 /dftman/home/distrib/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg2s1.input stdout Frg2s1 /dftman/home/distrib/qc40f_trunk/qcbin_1227p/qcprog.exe_1227p_s /dftman/home/distrib/scratch/qchem8046/Frg2s1.input /dftman/home/distrib/scratch/qchem8046//Frg2s1/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem8046/Frg2s1/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem8046/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/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg1s2.input stdout Frg1s2 /dftman/home/distrib/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg1s2.input stdout Frg1s2 /dftman/home/distrib/qc40f_trunk/qcbin_1227p/qcprog.exe_1227p_s /dftman/home/distrib/scratch/qchem8046/Frg1s2.input /dftman/home/distrib/scratch/qchem8046//Frg1s2/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem8046/Frg1s2/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem8046/Frg1s2/ Alpha electrons: 9 Beta electrons: 8 ----------------------------------------------------------------- SCF on fragment 2 out of 2 in state 2 ----------------------------------------------------------------- /dftman/home/distrib/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg2s2.input stdout Frg2s2 /dftman/home/distrib/qc40f_trunk/bin/xr.csh /dftman/home/distrib/scratch/qchem8046/Frg2s2.input stdout Frg2s2 /dftman/home/distrib/qc40f_trunk/qcbin_1227p/qcprog.exe_1227p_s /dftman/home/distrib/scratch/qchem8046/Frg2s2.input /dftman/home/distrib/scratch/qchem8046//Frg2s2/ Copy Fragment Subsystem from /dftman/home/distrib/scratch/qchem8046/Frg2s2/ Copy MO Coefficient from /dftman/home/distrib/scratch/qchem8046/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 -------------------------------------------------------------- There are 17 alpha and 16 beta electrons There are 76 basis functions and 76 orbitals 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 3.73 s wall 3.82 s No wavefunction analysis requested Archival summary: 1\1\openman\SP\HF\6-31G*\48(1-,2)\distrib\2011Tue12011\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=94.4239194\\@ Total job time: 7.34s(wall), 3.81s(cpu) Tue Feb 1 12:34:38 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...