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Captain-Jack木虫 (著名写手)
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[求助]
势能面扫描出现奇怪现象
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我在进行势能面刚性扫描的时候，将坐标换成内坐标，也设定了步长，可是计算结果却是一步就扫完了，而且在高斯VIEW里面看不到扫描的结果。 一下分别是输入文件和输出文件。还望高手给予指点！ 1.输入文件%chk=scan101.chk # scan td=(nstates=15,root=1,singlet) rb3lyp/6-311g(d,2p) nosymm Title Card Required 0 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 N 5 B5 4 A4 3 D3 H 3 B6 2 A5 1 D4 H 4 B7 3 A6 2 D5 H 5 B8 4 A7 3 D6 S 1 B9 2 A8 3 D7 H 10 B10 1 A9 2 D8 B1 1.36104300 B2 1.31272522 B3 1.42103429 B4 1.42093032 B5 1.31276151 B6 1.08466157 B7 1.07801498 B8 1.08468071 B9 1.78356926 B10 1.38018815 A1 115.47539974 A2 122.03879961 A3 115.64577186 A4 122.05062190 A5 117.17056902 A6 121.68524274 A7 120.75308197 A8 112.08391221 A9 102.97896796 D1 3.81371819 D2 10.42552591 D3 -10.41302256 D4 -178.22313513 D5 179.26853773 D6 167.46640781 D7 -162.63950842 D8 73.63982250 C S 1 R R 1.77700 20 0.005 2.输出文件 Entering Link 1 = C:\G09W\l1.exe PID= 7172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 03-Nov-2011 ****************************************** %chk=scan101.chk ---------------------------------------------------------------- # scan td=(nstates=15,root=1,singlet) rb3lyp/6-311g(d,2p) nosymm ---------------------------------------------------------------- 1/38=1,60=1/1,8; 2/12=2,15=1,17=6,18=5,29=3,40=1/2; 3/5=4,6=6,7=201,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,107=1,108=15/1; 9/8=1,41=15,42=1,48=1/14; 6/7=2,8=2,9=2,10=2,18=1/1; 1/60=1/8(1); 99/9=1/99; 2/15=1,29=3/2; 3/5=4,6=6,7=201,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,8,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=1,10=2,107=1,108=15/1; 9/8=1,41=15,42=1,48=1,49=4/14; 1/60=1/8(-6); 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 4 B7 3 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 S 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 Variables: B1 1.36104 B2 1.31273 B3 1.42103 B4 1.42093 B5 1.31276 B6 1.08466 B7 1.07801 B8 1.08468 B9 1.78357 B10 1.38019 A1 115.4754 A2 122.0388 A3 115.64577 A4 122.05062 A5 117.17057 A6 121.68524 A7 120.75308 A8 112.08391 A9 102.97897 D1 3.81372 D2 10.42553 D3 -10.41302 D4 -178.22314 D5 179.26854 D6 167.46641 D7 -162.63951 D8 73.63982 Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- A total of 1 points will be computed. --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 N 1 1.361043( 1) 3 3 C 2 1.312725( 2) 1 115.475( 11) 4 4 C 3 1.421034( 3) 2 122.039( 12) 1 3.814( 20) 0 5 5 C 4 1.420930( 4) 3 115.646( 13) 2 10.426( 21) 0 6 6 N 5 1.312762( 5) 4 122.051( 14) 3 -10.413( 22) 0 7 7 H 3 1.084662( 6) 2 117.171( 15) 1 -178.223( 23) 0 8 8 H 4 1.078015( 7) 3 121.685( 16) 2 179.269( 24) 0 9 9 H 5 1.084681( 8) 4 120.753( 17) 3 167.466( 25) 0 10 10 S 1 1.783569( 9) 2 112.084( 18) 3 -162.640( 26) 0 11 11 H 10 1.380188( 10) 1 102.979( 19) 2 73.640( 27) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.361043 3 6 0 1.185089 0.000000 1.925677 4 6 0 2.382619 0.080121 1.164861 5 6 0 2.216983 0.390531 -0.211821 6 7 0 1.037624 0.392983 -0.788405 7 1 0 1.217375 -0.029921 3.009445 8 1 0 3.352570 0.091366 1.635164 9 1 0 3.067858 0.670387 -0.823560 10 16 0 -1.577429 0.493142 -0.670558 11 1 0 -1.602468 1.853033 -0.436061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361043 0.000000 3 C 2.261121 1.312725 0.000000 4 C 2.653336 2.392024 1.421034 0.000000 5 C 2.261061 2.746166 2.405456 1.420930 0.000000 6 N 1.361132 2.418931 2.746347 2.392100 1.312762 7 H 3.246484 2.049421 1.084662 2.184581 3.398904 8 H 3.731197 3.364999 2.188771 1.078015 2.188701 9 H 3.246448 3.825397 3.398903 2.184441 1.084681 10 S 1.783569 2.618945 3.822974 4.384214 3.823419 11 H 2.488330 3.038292 4.096585 4.646191 4.096023 6 7 8 9 10 6 N 0.000000 7 H 3.825549 0.000000 8 H 3.365061 2.542128 0.000000 9 H 2.049400 4.313542 2.541978 0.000000 10 S 2.619622 4.650478 5.457350 4.651184 0.000000 11 H 3.037430 4.834102 5.652066 4.833296 1.380188 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H4N2S Framework group C1[X(C4H4N2S)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7068651 1.7422387 1.3598611 Standard basis: 6-311G(d,2p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 170 basis functions, 282 primitive gaussians, 177 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8339263675 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 170 RedAO= T NBF= 170 NBsUse= 170 1.00D-06 NBFU= 170 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -662.570656573 A.U. after 14 cycles Convg = 0.6855D-08 -V/T = 2.0024 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 170 NBasis= 170 NAE= 29 NBE= 29 NFC= 11 NFV= 0 NROrb= 159 NOA= 18 NOB= 18 NVA= 141 NVB= 141 Would need an additional 370200000 words for in-memory AO integral storage. 60 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 60 NMult 60 CISAX will form 60 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 11 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 12 New state 11 was old state 4 New state 12 was old state 15 No map to state 14 No map to state 15 Iteration 2 Dimension 90 NMult 90 New state 10 was old state 11 New state 11 was old state 10 Iteration 3 Dimension 120 NMult 120 Iteration 4 Dimension 146 NMult 146 Iteration 5 Dimension 154 NMult 154 *********************************************************************** Excited states from *********************************************************************** Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0034 -0.0003 0.0023 0.0000 0.0000 2 0.0081 0.0034 -0.0193 0.0004 0.0000 3 0.1093 -0.0926 0.0354 0.0218 0.0021 4 0.0720 0.1586 0.0633 0.0344 0.0039 5 -0.2883 -0.0548 -0.1492 0.1084 0.0127 6 -0.0976 -0.0359 0.1989 0.0504 0.0066 7 0.9864 -0.2259 0.4347 1.2130 0.1619 8 -0.0225 -0.0087 0.0472 0.0028 0.0004 9 0.0577 0.0220 -0.1218 0.0186 0.0027 10 -0.4358 -0.1109 -0.2302 0.2552 0.0392 11 -0.0315 -0.0122 0.0678 0.0057 0.0009 12 -0.3206 -0.1217 0.6665 0.5618 0.0937 13 -0.0062 -0.0025 0.0122 0.0002 0.0000 14 0.3697 0.1403 -0.7675 0.7453 0.1331 15 0.2367 0.0895 -0.4919 0.3060 0.0551 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0006 -0.0003 0.0017 0.0000 0.0000 2 -0.0031 -0.0012 0.0068 0.0001 0.0003 3 -0.0097 0.0349 0.0017 0.0013 0.0060 4 -0.0050 -0.0269 -0.0072 0.0008 0.0031 5 0.0472 0.0139 0.0254 0.0031 0.0116 6 0.0206 0.0076 -0.0421 0.0023 0.0076 7 -0.1944 0.0497 -0.0847 0.0474 0.1580 8 0.0041 0.0016 -0.0087 0.0001 0.0003 9 -0.0047 -0.0018 0.0102 0.0001 0.0004 10 0.0998 0.0303 0.0536 0.0137 0.0398 11 0.0084 0.0032 -0.0180 0.0004 0.0011 12 0.0819 0.0311 -0.1702 0.0366 0.0976 13 0.0036 0.0014 -0.0072 0.0001 0.0002 14 -0.0953 -0.0362 0.1979 0.0496 0.1233 15 -0.0626 -0.0237 0.1301 0.0214 0.0528 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1303 0.0735 -0.0498 2 0.3525 -0.3056 0.1139 3 0.0931 0.0345 -0.1946 4 -0.0798 -0.0316 0.1653 5 0.1471 0.0563 -0.3035 6 0.2032 0.5486 0.1987 7 -0.0021 -0.0011 0.0074 8 -0.7691 -0.0233 -0.3757 9 0.4372 0.5009 0.3013 10 -0.0231 -0.0093 0.0501 11 -0.0709 0.4403 0.0459 12 -0.7792 0.6707 -0.2533 13 -0.1217 0.0416 -0.0502 14 -0.1981 -0.4027 -0.1690 15 -0.2097 -0.5298 -0.1993 <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 -0.4241 -0.0020 0.2281 -0.0660 Total R(velocity) tensor for State= 1 1 2 3 1 -0.424140D+00 0.152003D+00 -0.119048D+00 2 -0.157588D+00 -0.202886D-02 -0.545427D-01 3 0.881220D+00 -0.425088D+00 0.228083D+00 2 3.2334 -0.7391 -2.2645 0.0766 Total R(velocity) tensor for State= 2 1 2 3 1 0.323345D+01 -0.213833D+01 0.110111D+01 2 0.120805D+01 -0.739065D+00 0.421975D+00 3 -0.677532D+01 0.472213D+01 -0.226452D+01 3 0.8101 -3.5031 2.4866 -0.0688 Total R(velocity) tensor for State= 3 1 2 3 1 0.810096D+00 0.520613D+00 -0.588169D+01 2 -0.933613D+01 -0.350310D+01 0.179840D+02 3 0.266388D+01 0.617608D+00 0.248655D+01 4 -1.9222 -1.6732 3.8043 0.0696 Total R(velocity) tensor for State= 4 1 2 3 1 -0.192219D+01 0.695394D-01 0.107059D+01 2 -0.537756D+01 -0.167323D+01 0.992938D+01 3 0.136454D+01 -0.127878D+01 0.380432D+01 5 -11.2734 -3.8641 15.2651 0.0425 Total R(velocity) tensor for State= 5 1 2 3 1 -0.112734D+02 -0.522324D+01 0.238593D+02 2 -0.948069D+01 -0.386407D+01 0.197747D+02 3 -0.780994D+01 -0.131802D+01 0.152651D+02 6 -9.3341 -4.3406 13.7014 0.0089 Total R(velocity) tensor for State= 6 1 2 3 1 -0.933410D+01 -0.120956D+02 -0.676841D+01 2 -0.341898D+01 -0.434057D+01 -0.246294D+01 3 0.189835D+02 0.242456D+02 0.137014D+02 7 49.9911 -12.0708 -38.8509 -0.3102 Total R(velocity) tensor for State= 7 1 2 3 1 0.499911D+02 0.188173D+02 -0.103660D+03 2 -0.307491D+02 -0.120708D+02 0.634696D+02 3 0.188349D+02 0.743913D+01 -0.388509D+02 8 6.5490 0.2169 -6.6105 0.0518 Total R(velocity) tensor for State= 8 1 2 3 1 0.654903D+01 0.418781D+00 0.319437D+01 2 0.249764D+01 0.216900D+00 0.122884D+01 3 -0.135548D+02 -0.861488D+00 -0.661053D+01 9 4.3105 1.7276 -5.7852 0.0843 Total R(velocity) tensor for State= 9 1 2 3 1 0.431045D+01 0.419409D+01 0.276048D+01 2 0.162153D+01 0.172765D+01 0.106561D+01 3 -0.894766D+01 -0.900944D+01 -0.578517D+01 10 -12.3422 6.1715 6.4576 0.0956 Total R(velocity) tensor for State= 10 1 2 3 1 -0.123422D+02 0.634652D+01 0.193929D+02 2 0.514452D+01 0.617152D+01 -0.130625D+02 3 0.298393D+01 -0.212717D+02 0.645758D+01 11 0.0055 -3.7538 3.7740 0.0086 Total R(velocity) tensor for State= 11 1 2 3 1 0.545050D-02 -0.100532D+02 -0.181332D+01 2 0.391367D-02 -0.375379D+01 -0.676202D+00 3 -0.265138D-01 0.209626D+02 0.377400D+01 12 92.5375 -7.2641 -84.8463 0.1424 Total R(velocity) tensor for State= 12 1 2 3 1 0.925375D+02 -0.194788D+02 0.409681D+02 2 0.350558D+02 -0.726412D+01 0.155408D+02 3 -0.191861D+03 0.409034D+02 -0.848463D+02 13 0.9950 -0.1007 -0.9340 -0.0132 Total R(velocity) tensor for State= 13 1 2 3 1 0.995022D+00 -0.245753D+00 0.445319D+00 2 0.381709D+00 -0.100680D+00 0.169585D+00 3 -0.208607D+01 0.513208D+00 -0.934005D+00 14 -49.4175 22.8810 26.5928 0.0188 Total R(velocity) tensor for State= 14 1 2 3 1 -0.494175D+02 0.605410D+02 -0.127330D+02 2 -0.187506D+02 0.228810D+02 -0.484785D+01 3 0.102614D+03 -0.124876D+03 0.265928D+02 15 -27.5121 -7.4567 34.2796 -0.2297 Total R(velocity) tensor for State= 15 1 2 3 1 -0.275121D+02 -0.190135D+02 -0.167017D+02 2 -0.101886D+02 -0.745666D+01 -0.626076D+01 3 0.561800D+02 0.397845D+02 0.342796D+02 1/2[<0|r|b>* Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 -0.3116 0.0169 0.0827 -0.0707 -0.0001 2 -2.0130 0.7451 1.5513 0.0945 0.0002 3 -7.1967 2.2576 4.8696 -0.0231 0.0000 4 4.0640 3.5422 -7.4000 0.0688 0.0001 5 29.9786 2.1817 -32.0249 0.0451 0.0001 6 14.0264 13.9294 -27.9566 -0.0003 0.0000 7 1.4989 -0.1801 -2.2679 -0.3164 -0.0007 8 -12.2437 -0.1433 12.5383 0.0505 0.0001 9 -17.8517 -7.7982 25.9469 0.0990 0.0002 10 -7.1304 -0.7296 8.1523 0.0974 0.0002 11 -1.5806 3.7880 -2.2023 0.0017 0.0000 12 -176.6523 57.7260 119.4005 0.1581 0.0003 13 -0.5344 0.0737 0.4338 -0.0090 0.0000 14 51.7832 39.9585 -91.6962 0.0152 0.0000 15 35.0944 33.5332 -69.3331 -0.2352 -0.0005 1/2[<0|del|b>* state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.0001 0.0002 0.0001 3 -0.0011 -0.0032 0.0001 0.0042 0.0028 4 -0.0004 -0.0043 -0.0005 0.0051 0.0034 5 -0.0136 -0.0008 -0.0038 0.0182 0.0121 6 -0.0020 -0.0003 -0.0084 0.0107 0.0071 7 -0.1918 -0.0112 -0.0368 0.2398 0.1599 8 -0.0001 0.0000 -0.0004 0.0005 0.0003 9 -0.0003 0.0000 -0.0012 0.0016 0.0010 10 -0.0435 -0.0034 -0.0123 0.0592 0.0394 11 -0.0003 0.0000 -0.0012 0.0015 0.0010 12 -0.0262 -0.0038 -0.1134 0.1434 0.0956 13 0.0000 0.0000 -0.0001 0.0001 0.0001 14 -0.0352 -0.0051 -0.1519 0.1922 0.1281 15 -0.0148 -0.0021 -0.0640 0.0809 0.0540 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.0016 eV 413.06 nm f=0.0000 29 -> 30 0.70227 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 3.8102 eV 325.40 nm f=0.0000 28 -> 30 0.70175 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.9710 eV 312.23 nm f=0.0021 28 -> 31 -0.16511 29 -> 31 0.68692 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.6863 eV 264.57 nm f=0.0039 28 -> 31 0.68264 29 -> 31 0.16279 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8008 eV 258.26 nm f=0.0127 26 -> 30 0.50200 27 -> 30 -0.49123 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.3787 eV 230.51 nm f=0.0066 25 -> 30 -0.33300 27 -> 31 0.61403 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.4491 eV 227.53 nm f=0.1619 24 -> 30 0.23272 26 -> 30 0.45757 27 -> 30 0.47111 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.8079 eV 213.48 nm f=0.0004 25 -> 30 -0.30639 26 -> 31 0.62315 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9232 eV 209.32 nm f=0.0027 29 -> 32 0.66375 29 -> 34 -0.20857 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2700 eV 197.74 nm f=0.0392 24 -> 30 0.65663 25 -> 31 -0.10909 26 -> 30 -0.17164 27 -> 30 -0.13413 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 6.3799 eV 194.34 nm f=0.0009 29 -> 32 -0.16867 29 -> 33 0.62728 29 -> 34 -0.26056 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 6.8103 eV 182.05 nm f=0.0937 24 -> 31 0.44135 25 -> 30 0.40687 26 -> 31 0.15551 27 -> 31 0.27295 28 -> 32 0.11862 Excited state symmetry could not be determined. Excited State 13: Singlet-?Sym 7.0322 eV 176.31 nm f=0.0000 28 -> 33 -0.10505 29 -> 32 0.15397 29 -> 33 0.29801 29 -> 34 0.60106 Excited state symmetry could not be determined. Excited State 14: Singlet-?Sym 7.2917 eV 170.03 nm f=0.1331 24 -> 31 0.51041 25 -> 30 -0.28584 26 -> 31 -0.21568 27 -> 31 -0.15612 28 -> 32 -0.22559 28 -> 33 -0.11279 Excited state symmetry could not be determined. Excited State 15: Singlet-?Sym 7.3503 eV 168.68 nm f=0.0551 25 -> 30 -0.14027 26 -> 31 -0.12956 28 -> 32 0.61775 28 -> 33 -0.23763 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 266. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.84349 -14.34081 -14.34079 -10.28338 -10.24437 Alpha occ. eigenvalues -- -10.24436 -10.21887 -7.93092 -5.89518 -5.89108 Alpha occ. eigenvalues -- -5.88411 -1.01390 -0.92149 -0.82160 -0.74242 Alpha occ. eigenvalues -- -0.67505 -0.65070 -0.54127 -0.53831 -0.48492 Alpha occ. eigenvalues -- -0.45575 -0.44431 -0.43201 -0.35633 -0.34585 Alpha occ. eigenvalues -- -0.31792 -0.29239 -0.27847 -0.23943 Alpha virt. eigenvalues -- -0.08882 -0.05819 0.02651 0.03021 0.04797 Alpha virt. eigenvalues -- 0.06988 0.08995 0.09531 0.16654 0.17860 Alpha virt. eigenvalues -- 0.19138 0.20166 0.22809 0.24964 0.27054 Alpha virt. eigenvalues -- 0.28013 0.31790 0.33468 0.34714 0.36101 Alpha virt. eigenvalues -- 0.37587 0.40615 0.41648 0.42388 0.47175 Alpha virt. eigenvalues -- 0.48105 0.48555 0.50632 0.51363 0.51961 Alpha virt. eigenvalues -- 0.55821 0.55999 0.57593 0.58251 0.62412 Alpha virt. eigenvalues -- 0.62590 0.65810 0.68054 0.69132 0.70232 Alpha virt. eigenvalues -- 0.73154 0.74545 0.75391 0.77740 0.80386 Alpha virt. eigenvalues -- 0.81066 0.87809 0.88190 0.90257 0.93290 Alpha virt. eigenvalues -- 0.94698 0.98561 0.99675 1.02610 1.03342 Alpha virt. eigenvalues -- 1.06717 1.07518 1.07721 1.14734 1.23428 Alpha virt. eigenvalues -- 1.27069 1.29894 1.30022 1.35822 1.37532 Alpha virt. eigenvalues -- 1.40338 1.41717 1.44269 1.49026 1.52937 Alpha virt. eigenvalues -- 1.61122 1.61793 1.66382 1.68303 1.71404 Alpha virt. eigenvalues -- 1.75538 1.80271 1.83746 1.85150 1.85286 Alpha virt. eigenvalues -- 1.88965 1.95744 2.01789 2.10550 2.25544 Alpha virt. eigenvalues -- 2.27262 2.32418 2.33011 2.34381 2.36432 Alpha virt. eigenvalues -- 2.40055 2.44940 2.52308 2.57715 2.62115 Alpha virt. eigenvalues -- 2.64557 2.73635 2.75846 2.78519 2.81996 Alpha virt. eigenvalues -- 2.83161 2.86501 2.87348 3.10873 3.17676 Alpha virt. eigenvalues -- 3.21658 3.30949 3.38387 3.45757 3.47015 Alpha virt. eigenvalues -- 3.69849 3.69857 3.75060 3.78280 3.79162 Alpha virt. eigenvalues -- 3.83855 3.84792 3.87128 3.88493 3.92040 Alpha virt. eigenvalues -- 3.94404 4.05475 4.12145 4.22633 4.35297 Alpha virt. eigenvalues -- 4.43956 4.66536 4.76861 4.87966 5.19470 Alpha virt. eigenvalues -- 7.80703 17.24102 17.27751 17.37607 23.64899 Alpha virt. eigenvalues -- 23.76944 23.92921 23.99527 35.53806 35.60850 Alpha virt. eigenvalues -- 188.94122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097724 0.419087 -0.114033 -0.044986 -0.114013 0.419144 2 N 0.419087 6.497002 0.561266 -0.064604 -0.024735 -0.056089 3 C -0.114033 0.561266 4.772757 0.408452 -0.083165 -0.024741 4 C -0.044986 -0.064604 0.408452 5.296658 0.408421 -0.064591 5 C -0.114013 -0.024735 -0.083165 0.408421 4.772760 0.561196 6 N 0.419144 -0.056089 -0.024741 -0.064591 0.561196 6.496934 7 H 0.006732 -0.029313 0.430857 -0.062444 0.004080 -0.000676 8 H 0.001773 0.005280 -0.023119 0.376035 -0.023126 0.005277 9 H 0.006736 -0.000676 0.004081 -0.062457 0.430872 -0.029324 10 S 0.296550 -0.070334 0.003375 0.002818 0.003375 -0.070186 11 H -0.022139 -0.000670 -0.000323 0.000680 -0.000320 -0.000668 7 8 9 10 11 1 C 0.006732 0.001773 0.006736 0.296550 -0.022139 2 N -0.029313 0.005280 -0.000676 -0.070334 -0.000670 3 C 0.430857 -0.023119 0.004081 0.003375 -0.000323 4 C -0.062444 0.376035 -0.062457 0.002818 0.000680 5 C 0.004080 -0.023126 0.430872 0.003375 -0.000320 6 N -0.000676 0.005277 -0.029324 -0.070186 -0.000668 7 H 0.517168 -0.002978 -0.000215 -0.001718 -0.000051 8 H -0.002978 0.541227 -0.002979 0.000204 -0.000014 9 H -0.000215 -0.002979 0.517183 -0.001712 -0.000051 10 S -0.001718 0.000204 -0.001712 15.476685 0.303644 11 H -0.000051 -0.000014 -0.000051 0.303644 0.686938 Mulliken atomic charges: 1 1 C 0.047426 2 N -0.236213 3 C 0.064593 4 C -0.193981 5 C 0.064655 6 N -0.236277 7 H 0.138558 8 H 0.122422 9 H 0.138542 10 S 0.057300 11 H 0.032974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047426 2 N -0.236213 3 C 0.203151 4 C -0.071559 5 C 0.203197 6 N -0.236277 10 S 0.090274 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6454 Y= 0.7132 Z= 1.8894 Tot= 4.1675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6140 YY= -45.7348 ZZ= -48.5390 XY= -0.9728 XZ= 4.1786 YZ= 0.4222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6820 YY= -0.4389 ZZ= -3.2431 XY= -0.9728 XZ= 4.1786 YZ= 0.4222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.5970 YYY= -33.8836 ZZZ= -16.2895 XYY= -25.6514 XXY= -5.2632 XXZ= -7.9904 XZZ= -6.8609 YZZ= -14.8391 YYZ= -13.6912 XYZ= 0.2591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -678.1917 YYYY= -89.3977 ZZZZ= -355.6211 XXXY= 13.0721 XXXZ= -97.7063 YYYX= -0.9790 YYYZ= 19.1528 ZZZX= -91.9849 ZZZY= 24.0257 XXYY= -138.2255 XXZZ= -175.5925 YYZZ= -84.0975 XXYZ= 1.0539 YYXZ= -38.4789 ZZXY= 3.3214 N-N= 3.278339263675D+02 E-N=-2.218194667352D+03 KE= 6.609845218020D+02 Scan completed. Summary of the potential surface scan: N SCF CIS ---- ----------- ----------- 1 -662.57066 -662.46035 ---- ----------- ----------- 1|1|UNPC-WWW-3655799B126|Scan|RTD-B3LYP-FC|6-311G(d,2p)|C4H4N2S1|ADMIN ISTRATOR|03-Nov-2011|1||# scan td=(nstates=15,root=1,singlet) rb3lyp/6 -311g(d,2p) nosymm||Title Card Required||0,1|C|N,1,B1|C,2,B2,1,A1|C,3, B3,2,A2,1,D1,0|C,4,B4,3,A3,2,D2,0|N,5,B5,4,A4,3,D3,0|H,3,B6,2,A5,1,D4, 0|H,4,B7,3,A6,2,D5,0|H,5,B8,4,A7,3,D6,0|S,1,B9,2,A8,3,D7,0|H,10,B10,1, A9,2,D8,0||B1=1.361043|B2=1.31272522|B3=1.42103429|B4=1.42093032|B5=1. 31276151|B6=1.08466157|B7=1.07801498|B8=1.08468071|B9=1.78356926|B10=1 .38018815|A1=115.47539974|A2=122.03879961|A3=115.64577186|A4=122.05062 19|A5=117.17056902|A6=121.68524274|A7=120.75308197|A8=112.08391221|A9= 102.97896796|D1=3.81371819|D2=10.42552591|D3=-10.41302256|D4=-178.2231 3513|D5=179.26853773|D6=167.46640781|D7=-162.63950842|D8=73.6398225||V ersion=IA32W-G09RevA.02|HF=-662.5706566|RMSD=6.855e-009|PG=C01 [X(C4H4 N2S1)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 21 minutes 12.0 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 09:42:12 2011. 还望高手给予指点啊！ |
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emmaxue
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