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styrenes鐵桿木蟲(chóng) (著名寫(xiě)手)
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[交流]
【其他】哪里可以查找某種元素原子的波函數(shù)? 已有3人參與
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對(duì)于單一的原子有波函數(shù)可查嗎? 比如,1s 2s 2p 3s等等。。。 謝謝! [ Last edited by yjcmwgk on 2010-7-19 at 11:41 ] |

版主 (著名寫(xiě)手)
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對(duì)于單一的原子有波函數(shù),比如,1s 2s 2p 3s等等,因?yàn)槎际怯酶鞣N基組表示的,將很多很多。 但可以很方便地自己算出來(lái)。對(duì)要算的單一的原子,在G03中給出指定的基組后,加關(guān)鍵詞IOP(6/7=3),加關(guān)鍵詞output=wfn,輸出波函數(shù)文件wfn。 wfn在Multiwfn程序打開(kāi),單一的原子的各個(gè)MO,即是對(duì)應(yīng)的原子的各個(gè)波函數(shù)了。還可以由Multiwfn得到各個(gè)波函數(shù)的cube文件,作出各個(gè)波函數(shù)的圖形來(lái)。 [ Last edited by zhou2009 on 2010-7-13 at 14:36 ] |
鐵桿木蟲(chóng) (著名寫(xiě)手)

版主 (著名寫(xiě)手)
鐵桿木蟲(chóng) (著名寫(xiě)手)

禁蟲(chóng) (文壇精英)
密度泛函·小卒
鐵桿木蟲(chóng) (著名寫(xiě)手)

禁蟲(chóng) (文壇精英)
密度泛函·小卒
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我替你運(yùn)行了,自己看吧。唉,說(shuō)實(shí)話的,這跟windows版本有什么關(guān)系…… 程序僅僅運(yùn)行兩秒后就正常結(jié)束了,生成了兩個(gè)文件,我附在后面了 還有啊,量化版不讓問(wèn)“2070是什么錯(cuò)誤”這個(gè)問(wèn)題的,真的,我不騙你哦。 http://www.gaoyang168.com/bbs/viewthread.php?tid=1666402 [ Last edited by yjcmwgk on 2010-7-16 at 09:04 ] |
禁蟲(chóng) (文壇精英)
密度泛函·小卒
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Entering Link 1 = d:\programfiles\Gaussian03\l1.exe PID= 1548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 16-Jul-2010 ********************************************* --------------------------------- # UHF/6-31G IOp(6/7=3) Output=WFN --------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,32=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,6=100,9=1/99; ----------- sodium atom ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Na 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Na(2) Framework group OH[O(Na)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G (6D, 7F) There are 4 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 46 primitive gaussians, 13 cartesian basis functions 6 alpha electrons 5 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 4 0 0 0 0 3 3 3 NBsUse= 13 1.00D-06 NBFU= 4 0 0 0 0 3 3 3 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) The electronic state of the initial guess is 2-A1G. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 428511. SCF Done: E(UHF) = -161.841425023 A.U. after 5 cycles Convg = 0.2738D-04 -V/T = 2.0009 S**2 = 0.7500 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -40.49421 -2.80817 -1.52637 -1.52637 -1.52637 Alpha occ. eigenvalues -- -0.18231 Alpha virt. eigenvalues -- 0.02847 0.02847 0.02847 0.13354 0.19656 Alpha virt. eigenvalues -- 0.19656 0.19656 Beta occ. eigenvalues -- -40.49189 -2.80163 -1.52413 -1.52413 -1.52413 Beta virt. eigenvalues -- 0.02028 0.05392 0.05392 0.05392 0.17053 Beta virt. eigenvalues -- 0.22902 0.22902 0.22902 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O EIGENVALUES -- -40.49421 -2.80817 -1.52637 -1.52637 -1.52637 1 1 Na 1S 0.99792 -0.24582 0.00000 0.00000 0.00000 2 2S 0.00880 1.02799 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99773 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99773 5 2PZ 0.00000 0.00000 0.99773 0.00000 0.00000 6 3S -0.00152 -0.00626 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.01239 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01239 9 3PZ 0.00000 0.00000 0.01239 0.00000 0.00000 10 4S 0.00066 0.00403 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00181 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00181 13 4PZ 0.00000 0.00000 -0.00181 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V EIGENVALUES -- -0.18231 0.02847 0.02847 0.02847 0.13354 1 1 Na 1S 0.03436 0.00000 0.00000 0.00000 0.02626 2 2S -0.19118 0.00000 0.00000 0.00000 0.05342 3 2PX 0.00000 0.00000 0.00000 -0.07463 0.00000 4 2PY 0.00000 -0.07463 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.07463 0.00000 0.00000 6 3S 0.49174 0.00000 0.00000 0.00000 2.01765 7 3PX 0.00000 0.00000 0.00000 0.06926 0.00000 8 3PY 0.00000 0.06926 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.06926 0.00000 0.00000 10 4S 0.55873 0.00000 0.00000 0.00000 -2.01055 11 4PX 0.00000 0.00000 0.00000 0.95435 0.00000 12 4PY 0.00000 0.95435 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.95435 0.00000 0.00000 11 12 13 (T1U)--V (T1U)--V (T1U)--V EIGENVALUES -- 0.19656 0.19656 0.19656 1 1 Na 1S 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.21068 0.00000 4 2PY 0.00000 0.00000 -0.21068 5 2PZ -0.21068 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 7 3PX 0.00000 1.37816 0.00000 8 3PY 0.00000 0.00000 1.37816 9 3PZ 1.37816 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.96595 0.00000 12 4PY 0.00000 0.00000 -0.96595 13 4PZ -0.96595 0.00000 0.00000 Beta Molecular Orbital Coefficients. 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O EIGENVALUES -- -40.49189 -2.80163 -1.52413 -1.52413 -1.52413 1 1 Na 1S 0.99791 -0.24582 0.00000 0.00000 0.00000 2 2S 0.00883 1.02792 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99858 0.00000 4 2PY 0.00000 0.00000 0.99858 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99858 6 3S -0.00153 -0.00554 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00781 0.00000 8 3PY 0.00000 0.00000 0.00781 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00781 10 4S 0.00067 0.00377 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00112 0.00000 12 4PY 0.00000 0.00000 -0.00112 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00112 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (A1G)--V EIGENVALUES -- 0.02028 0.05392 0.05392 0.05392 0.17053 1 1 Na 1S 0.02511 0.00000 0.00000 0.00000 0.03537 2 2S -0.19878 0.00000 0.00000 0.00000 -0.00611 3 2PX 0.00000 0.00000 0.00000 -0.04450 0.00000 4 2PY 0.00000 -0.04450 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.04450 0.00000 0.00000 6 3S -0.12922 0.00000 0.00000 0.00000 2.07269 7 3PX 0.00000 0.00000 0.00000 -0.11071 0.00000 8 3PY 0.00000 -0.11071 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.11071 0.00000 0.00000 10 4S 1.13026 0.00000 0.00000 0.00000 -1.75414 11 4PX 0.00000 0.00000 0.00000 1.07197 0.00000 12 4PY 0.00000 1.07197 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.07197 0.00000 0.00000 11 12 13 (T1U)--V (T1U)--V (T1U)--V EIGENVALUES -- 0.22902 0.22902 0.22902 1 1 Na 1S 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.21511 4 2PY 0.00000 -0.21511 0.00000 5 2PZ -0.21511 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.37548 8 3PY 0.00000 1.37548 0.00000 9 3PZ 1.37548 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.83351 12 4PY 0.00000 -0.83351 0.00000 13 4PZ -0.83351 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 Mulliken atomic charges: 1 1 Na 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Na 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 1 Na 1.000000 Mulliken atomic spin densities: 1 1 Na 1.000000 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1412 YY= -12.1412 ZZ= -12.1412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.1090 YYYY= -56.1090 ZZZZ= -56.1090 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.7030 XXZZ= -18.7030 YYZZ= -18.7030 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.894413157932D+02 KE= 1.616881891807D+02 Symmetry AG KE= 1.264817851021D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.173546802617D+01 Symmetry B2U KE= 1.173546802617D+01 Symmetry B3U KE= 1.173546802617D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -40.49421 56.26392 2 (A1G)--O -2.80817 6.84563 3 (T1U)--O -1.52637 5.86294 4 (T1U)--O -1.52637 5.86294 5 (T1U)--O -1.52637 5.86294 6 (A1G)--O -0.18231 0.26406 7 (T1U)--V 0.02847 0.10015 8 (T1U)--V 0.02847 0.10015 9 (T1U)--V 0.02847 0.10015 10 (A1G)--V 0.13354 0.24355 11 (T1U)--V 0.19656 0.51085 12 (T1U)--V 0.19656 0.51085 13 (T1U)--V 0.19656 0.51085 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -40.49189 56.26302 2 (A1G)--O -2.80163 6.84516 3 (T1U)--O -1.52413 5.87252 4 (T1U)--O -1.52413 5.87252 5 (T1U)--O -1.52413 5.87252 6 (A1G)--V 0.02028 0.16404 7 (T1U)--V 0.05392 0.07276 8 (T1U)--V 0.05392 0.07276 9 (T1U)--V 0.05392 0.07276 10 (A1G)--V 0.17053 0.34494 11 (T1U)--V 0.22902 0.52866 12 (T1U)--V 0.22902 0.52866 13 (T1U)--V 0.22902 0.52866 Total kinetic energy from orbitals= 1.616881891807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.46297 547.70803 195.43583 182.69573 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 1 Na(23) 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 --------------------------------------------------------------------------------- Test job not archived. 1|1|UNPC-UNK|SP|UHF|6-31G|Na1(2)|PCUSER|16-Jul-2010|0||# UHF/6-31G IOP (6/7=3) OUTPUT=WFN||sodium atom||0,2|Na,0,0.,0.,0.||Version=x86-Win32- G03RevB.03|State=2-A1G|HF=-161.841425|S2=0.75005|S2-1=0.|S2A=0.75|RMSD =2.738e-005|Dipole=0.,0.,0.|PG=OH [O(Na1)]||@ Writing a WFN file to c:\aaa.wfn. OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 16 08:56:20 2010. |
禁蟲(chóng) (文壇精英)
密度泛函·小卒
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sodium atom GAUSSIAN 11 MOL ORBITALS 46 PRIMITIVES 1 NUCLEI Na 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 11.0 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 TYPE ASSIGNMENTS 3 3 3 3 4 4 4 4 4 4 1 1 1 2 2 2 3 3 3 4 TYPE ASSIGNMENTS 4 4 1 2 3 4 EXPONENTS 0.9993200D+04 0.1499890D+04 0.3419510D+03 0.9467960D+02 0.2973450D+02 EXPONENTS 0.1000630D+02 0.1509630D+03 0.3558780D+02 0.1116830D+02 0.3902010D+01 EXPONENTS 0.1381770D+01 0.4663820D+00 0.1509630D+03 0.3558780D+02 0.1116830D+02 EXPONENTS 0.3902010D+01 0.1381770D+01 0.4663820D+00 0.1509630D+03 0.3558780D+02 EXPONENTS 0.1116830D+02 0.3902010D+01 0.1381770D+01 0.4663820D+00 0.1509630D+03 EXPONENTS 0.3558780D+02 0.1116830D+02 0.3902010D+01 0.1381770D+01 0.4663820D+00 EXPONENTS 0.4979660D+00 0.8435290D-01 0.6663500D-01 0.4979660D+00 0.8435290D-01 EXPONENTS 0.6663500D-01 0.4979660D+00 0.8435290D-01 0.6663500D-01 0.4979660D+00 EXPONENTS 0.8435290D-01 0.6663500D-01 0.2595440D-01 0.2595440D-01 0.2595440D-01 EXPONENTS 0.2595440D-01 MO 1 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -40.494209 0.13774038D+01 0.25381478D+01 0.41119275D+01 0.54535687D+01 0.44669470D+01 0.12531099D+01 -0.95715933D-03 -0.40187840D-02 -0.42070312D-02 0.32644064D-02 0.51713269D-02 0.10837598D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.15993286D-03 0.22381041D-04 -0.17564237D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.30612924D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 2 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.808174 -0.33929454D+00 -0.62521947D+00 -0.10128871D+01 -0.13433722D+01 -0.11003387D+01 -0.30867735D+00 -0.11176641D+00 -0.46926887D+00 -0.49125027D+00 0.38118104D+00 0.60385000D+00 0.12654941D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.65760138D-03 0.92024886D-04 -0.72219471D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.18553647D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 3 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -1.526370 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.37640442D+01 0.43897573D+01 0.41470615D+01 0.26410430D+01 0.96212353D+00 0.14978667D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.17003974D-03 0.76280062D-03 0.35780615D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.26867196D-04 MO 4 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -1.526370 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.37640442D+01 0.43897573D+01 0.41470615D+01 0.26410430D+01 0.96212353D+00 0.14978667D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.17003974D-03 0.76280062D-03 0.35780615D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.26867196D-04 0.00000000D+00 0.00000000D+00 MO 5 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -1.526370 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.37640442D+01 0.43897573D+01 0.41470615D+01 0.26410430D+01 0.96212353D+00 0.14978667D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.17003974D-03 0.76280062D-03 0.35780615D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.26867196D-04 0.00000000D+00 MO 6 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.182307 0.47432399D-01 0.87403882D-01 0.14159870D+00 0.18779957D+00 0.15382418D+00 0.43152205D-01 0.20785885D-01 0.87272809D-01 0.91360825D-01 -0.70890576D-01 -0.11230169D+00 -0.23535170D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.51626867D-01 -0.72246755D-02 0.56697951D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.25749760D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 14 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -40.491894 0.13773946D+01 0.25381307D+01 0.41118998D+01 0.54535320D+01 0.44669170D+01 0.12531015D+01 -0.96018534D-03 -0.40314892D-02 -0.42203315D-02 0.32747266D-02 0.51876758D-02 0.10871861D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.16076364D-03 0.22497300D-04 -0.17655475D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.30741200D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 15 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.801626 -0.33930047D+00 -0.62523039D+00 -0.10129048D+01 -0.13433957D+01 -0.11003579D+01 -0.30868274D+00 -0.11175855D+00 -0.46923586D+00 -0.49121572D+00 0.38115423D+00 0.60380753D+00 0.12654051D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.58137403D-03 0.81357614D-04 -0.63847989D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.17376975D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 16 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -1.524129 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.37672610D+01 0.43935088D+01 0.41506056D+01 0.26433001D+01 0.96294577D+00 0.14991468D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10719382D-03 0.48087296D-03 0.22556261D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.16676558D-04 0.00000000D+00 MO 17 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -1.524129 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.37672610D+01 0.43935088D+01 0.41506056D+01 0.26433001D+01 0.96294577D+00 0.14991468D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10719382D-03 0.48087296D-03 0.22556261D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.16676558D-04 0.00000000D+00 0.00000000D+00 MO 18 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -1.524129 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.37672610D+01 0.43935088D+01 0.41506056D+01 0.26433001D+01 0.96294577D+00 0.14991468D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10719382D-03 0.48087296D-03 0.22556261D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.16676558D-04 END DATA THE HF ENERGY = -161.841425022524 THE VIRIAL(-V/T)= 2.00094772 |
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