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crystalzjy铜虫 (小有名气)
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[求助]
自旋极化单重态计算问题
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按照帖子http://muchong.com/bbs/viewthread.php?tid=7812591&fpage=1&target=blank 里的视频一步一步做的，但就是报错（ This type of calculation cannot be archived.），恳请牛人帮忙看看 输入文件 %nosave %chk=E:\gaussian\gaussian input files\liuzhaocai\20151110\test4.chk # stable ub3lyp/6-31g nosymm guess=(only,fragment=8) geom=connectivity Title Card Required -2 1 3 6 3 -6 -2 1 -2 1 -1 1 -1 1 -1 1 -1 1 O(Fragment=3) -1.32185002 -0.01118898 -0.14334196 O(Fragment=4) 1.32185002 0.01118898 -0.14334196 Fe(Fragment=2) -0.01516263 1.24991719 -0.02242256 Fe(Fragment=1) 0.01516263 -1.24991719 -0.02242256 O(Fragment=8) -0.01780183 2.24414320 1.50201429 H(Fragment=8) 0.16467936 3.16156116 1.28603998 O(Fragment=7) -0.02272816 2.51440870 -1.33139314 H(Fragment=7) 0.27934856 3.35091188 -0.96999022 O(Fragment=5) 0.01780183 -2.24414320 1.50201429 H(Fragment=5) -0.16467936 -3.16156116 1.28603998 O(Fragment=6) 0.02272816 -2.51440870 -1.33139314 H(Fragment=6) -0.27934856 -3.35091188 -0.96999022 1 3 1.0 4 1.0 2 3 1.0 4 1.0 3 5 1.0 7 1.0 4 9 1.0 11 1.0 5 6 1.0 6 7 8 1.0 8 9 10 1.0 10 11 12 1.0 12 输出文件末尾： --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Counterpoise: doing MCBS calculation for fragment 8 Basis read from rwf: (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 11 basis functions, 26 primitive gaussians, 11 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.4098100701 Hartrees. NAtoms= 12 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 11 RedAO= T NBF= 11 NBsUse= 11 1.00D-06 NBFU= 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 Alpha virt. eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 Alpha virt. eigenvalues -- 1.16531 Beta occ. eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 Beta virt. eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 Beta virt. eigenvalues -- 1.16531 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 1 1 O 1S 0.99482 -0.22160 0.07223 0.00000 0.00000 2 2S 0.02856 0.50881 -0.16078 0.00000 0.00000 3 2PX 0.00020 0.02286 0.11052 0.47524 0.47722 4 2PY 0.00100 0.11489 0.55564 0.02182 -0.20086 5 2PZ -0.00023 -0.02705 -0.13081 0.49424 -0.45001 6 3S -0.01193 0.48462 -0.28343 0.00000 0.00000 7 3PX -0.00044 0.00858 0.05748 0.31922 0.32056 8 3PY -0.00222 0.04316 0.28900 0.01466 -0.13492 9 3PZ 0.00052 -0.01016 -0.06804 0.33199 -0.30228 10 2 H 1S -0.00016 0.16924 0.27153 0.00000 0.00000 11 2S 0.00415 -0.00907 0.11700 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 1 1 O 1S 0.07347 -0.00595 0.00000 0.00000 -0.07101 2 2S -0.16898 0.20440 -0.00001 0.00000 0.56079 3 2PX -0.06540 -0.14245 -0.91333 -0.00100 -0.09112 4 2PY -0.32881 -0.71597 0.17239 -0.21298 -0.45815 5 2PZ 0.07741 0.16854 -0.03953 -0.90559 0.10786 6 3S -0.81345 -0.07947 0.00001 0.00000 -0.31813 7 3PX -0.10009 0.08851 1.04072 0.00114 0.21249 8 3PY -0.50320 0.44475 -0.19641 0.24269 1.06834 9 3PZ 0.11846 -0.10469 0.04504 1.03190 -0.25151 10 2 H 1S 0.19381 1.01286 -0.00005 -0.00001 -0.96512 11 2S 1.45322 -0.94026 0.00004 0.00001 0.30383 11 V Eigenvalues -- 1.16531 1 1 O 1S 0.06757 2 2S -1.51380 3 2PX -0.07106 4 2PY -0.35724 5 2PZ 0.08410 6 3S 2.29000 7 3PX 0.20690 8 3PY 1.04017 9 3PZ -0.24487 10 2 H 1S -0.36288 11 2S -1.07859 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 1 1 O 1S 0.99482 -0.22160 0.07223 0.00000 0.00000 2 2S 0.02856 0.50881 -0.16078 0.00000 0.00000 3 2PX 0.00020 0.02286 0.11052 0.47524 0.47722 4 2PY 0.00100 0.11489 0.55564 0.02182 -0.20086 5 2PZ -0.00023 -0.02705 -0.13081 0.49424 -0.45001 6 3S -0.01193 0.48462 -0.28343 0.00000 0.00000 7 3PX -0.00044 0.00858 0.05748 0.31922 0.32056 8 3PY -0.00222 0.04316 0.28900 0.01466 -0.13492 9 3PZ 0.00052 -0.01016 -0.06804 0.33199 -0.30228 10 2 H 1S -0.00016 0.16924 0.27153 0.00000 0.00000 11 2S 0.00415 -0.00907 0.11700 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 1 1 O 1S 0.07347 -0.00595 0.00000 0.00000 -0.07101 2 2S -0.16898 0.20440 -0.00001 0.00000 0.56079 3 2PX -0.06540 -0.14245 -0.91333 -0.00100 -0.09112 4 2PY -0.32881 -0.71597 0.17239 -0.21298 -0.45815 5 2PZ 0.07741 0.16854 -0.03953 -0.90559 0.10786 6 3S -0.81345 -0.07947 0.00001 0.00000 -0.31813 7 3PX -0.10009 0.08851 1.04072 0.00114 0.21249 8 3PY -0.50320 0.44475 -0.19641 0.24269 1.06834 9 3PZ 0.11846 -0.10469 0.04504 1.03190 -0.25151 10 2 H 1S 0.19381 1.01286 -0.00005 -0.00001 -0.96512 11 2S 1.45322 -0.94026 0.00004 0.00001 0.30383 11 V Eigenvalues -- 1.16531 1 1 O 1S 0.06757 2 2S -1.51380 3 2PX -0.07106 4 2PY -0.35724 5 2PZ 0.08410 6 3S 2.29000 7 3PX 0.20690 8 3PY 1.04017 9 3PZ -0.24487 10 2 H 1S -0.36288 11 2S -1.07859 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04399 2 2S -0.09596 0.28556 3 2PX 0.00312 -0.00613 0.46633 4 2PY 0.01566 -0.03085 -0.02145 0.36276 5 2PZ -0.00369 0.00726 0.00505 0.02539 0.46462 6 3S -0.13974 0.29181 -0.02025 -0.10182 0.02397 7 3PX 0.00181 -0.00489 0.31123 -0.02450 0.00577 8 3PY 0.00910 -0.02457 -0.02450 0.19296 0.02899 9 3PZ -0.00214 0.00578 0.00577 0.02899 0.30928 10 2 H 1S -0.01805 0.04245 0.03388 0.17032 -0.04010 11 2S 0.01459 -0.02331 0.01272 0.06397 -0.01506 6 7 8 9 10 6 3S 0.31534 7 3PX -0.01213 0.20804 8 3PY -0.06097 -0.02159 0.10381 9 3PZ 0.01435 0.00508 0.02555 0.20632 10 2 H 1S 0.00506 0.01706 0.08578 -0.02019 0.10237 11 2S -0.03761 0.00665 0.03341 -0.00787 0.03023 11 11 2S 0.01379 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04399 2 2S -0.09596 0.28556 3 2PX 0.00312 -0.00613 0.46633 4 2PY 0.01566 -0.03085 -0.02145 0.36276 5 2PZ -0.00369 0.00726 0.00505 0.02539 0.46462 6 3S -0.13974 0.29181 -0.02025 -0.10182 0.02397 7 3PX 0.00181 -0.00489 0.31123 -0.02450 0.00577 8 3PY 0.00910 -0.02457 -0.02450 0.19296 0.02899 9 3PZ -0.00214 0.00578 0.00577 0.02899 0.30928 10 2 H 1S -0.01805 0.04245 0.03388 0.17032 -0.04010 11 2S 0.01459 -0.02331 0.01272 0.06397 -0.01506 6 7 8 9 10 6 3S 0.31534 7 3PX -0.01213 0.20804 8 3PY -0.06097 -0.02159 0.10381 9 3PZ 0.01435 0.00508 0.02555 0.20632 10 2 H 1S 0.00506 0.01706 0.08578 -0.02019 0.10237 11 2S -0.03761 0.00665 0.03341 -0.00787 0.03023 11 11 2S 0.01379 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08797 2 2S -0.04485 0.57111 3 2PX 0.00000 0.00000 0.93266 4 2PY 0.00000 0.00000 0.00000 0.72552 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.92924 6 3S -0.04675 0.44568 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31218 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19354 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.31022 10 2 H 1S -0.00125 0.02099 0.00369 0.09319 0.00516 11 2S 0.00201 -0.01769 0.00071 0.01807 0.00100 6 7 8 9 10 6 3S 0.63068 7 3PX 0.00000 0.41608 8 3PY 0.00000 0.00000 0.20762 9 3PZ 0.00000 0.00000 0.00000 0.41264 10 2 H 1S 0.00432 0.00378 0.09565 0.00530 0.20474 11 2S -0.05135 0.00122 0.03074 0.00170 0.03980 11 11 2S 0.02758 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99713 0.99857 0.99857 0.00000 2 2S 0.97525 0.48762 0.48762 0.00000 3 2PX 1.24925 0.62462 0.62462 0.00000 4 2PY 1.03033 0.51516 0.51516 0.00000 5 2PZ 1.24563 0.62282 0.62282 0.00000 6 3S 0.98256 0.49128 0.49128 0.00000 7 3PX 0.73326 0.36663 0.36663 0.00000 8 3PY 0.52755 0.26378 0.26378 0.00000 9 3PZ 0.72987 0.36493 0.36493 0.00000 10 2 H 1S 0.47538 0.23769 0.23769 0.00000 11 2S 0.05380 0.02690 0.02690 0.00000 Condensed to atoms (all electrons): 1 2 1 O 9.253583 0.217245 2 H 0.217245 0.311927 Mulliken atomic charges: 1 1 O 0.000000 2 O 0.000000 3 Fe 0.000000 4 Fe 0.000000 5 O -1.470828 6 H 0.470828 7 O 0.000000 8 H 0.000000 9 O 0.000000 10 H 0.000000 11 O 0.000000 12 H 0.000000 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 Fe 0.000000 4 Fe 0.000000 5 O -1.000000 7 O 0.000000 9 O 0.000000 11 O 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Condensed to fragments (all electrons): 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -1.000000 Atomic-Atomic Spin Densities. 1 2 1 O 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken atomic spin densities: 1 1 O 0.000000 2 O 0.000000 3 Fe 0.000000 4 Fe 0.000000 5 O 0.000000 6 H 0.000000 7 O 0.000000 8 H 0.000000 9 O 0.000000 10 H 0.000000 11 O 0.000000 12 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 N-N= 4.409810070114D+00 E-N=-2.977920851897D+02 KE= 1.175712759356D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.944971 29.108870 2 O -0.956341 2.839253 3 O -0.475764 2.261851 4 O -0.345995 2.490229 5 O -0.345992 2.490223 6 V 0.040507 1.245042 7 V 0.730898 3.333305 8 V 0.748084 3.358962 9 V 0.748086 3.358965 10 V 0.815597 2.616103 11 V 1.165310 3.600616 Orbital energies and kinetic energies (beta): 1 2 1 O -18.944971 29.108870 2 O -0.956341 2.839253 3 O -0.475764 2.261851 4 O -0.345995 2.490229 5 O -0.345992 2.490223 6 V 0.040507 1.245042 7 V 0.730898 3.333305 8 V 0.748084 3.358962 9 V 0.748086 3.358965 10 V 0.815597 2.616103 11 V 1.165310 3.600616 Total kinetic energy from orbitals= 7.838085062375D+01 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- FinFrg: NACore= 24 NAVal2= 24 NAVal1= 5 NBCore= 24 NBVal2= 24 NBVal1= 5 This type of calculation cannot be archived. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 17:38:20 2016. |
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