Entering Gaussian System, Link 0=g03 Input=acrolein_cube2.gjf Output=acrolein_cube2.out Initial command: /home/foresman/g03/l1.exe /tmp/Gau-8645.inp -scrdir=/tmp/ Entering Link 1 = /home/foresman/g03/l1.exe PID= 8646. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 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 03, Revision C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 4-Aug-2004 ****************************************** %chk=acrolein_cube2.chk Default route: Maxdisk=12GB ----------------------------------------------- # CIS/6-31g(d) density(SCF) cube=density NOSYMM ----------------------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,27=1610612736/1,4; 9/27=1610612736,42=3/14; 6/7=2,8=2,9=2,10=2/1,4; 99/5=1,9=1/99; -------- Acrolein -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 H 4 B5 1 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 Variables: B1 2.4276 B2 1.35513 B3 1.25839 B4 1.07 B5 1.07 B6 1.07005 B7 1.07 A1 146.67463 A2 33.32259 A3 93.32181 A4 119.99543 A5 120.00422 A6 120.00356 D1 0. D2 180. D3 180. D4 180. D5 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.427600 3 6 0 0.744500 0.000000 3.559900 4 6 0 0.691300 0.000000 1.051500 5 1 0 -1.068200 0.000000 2.489600 6 1 0 1.759500 0.000000 0.989400 7 1 0 0.264200 0.000000 4.516100 8 1 0 1.812700 0.000000 3.497900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.427600 0.000000 3 C 3.636917 1.355132 0.000000 4 C 1.258391 1.539983 2.508964 0.000000 5 H 2.709088 1.069998 2.105095 2.272437 0.000000 6 H 2.018602 2.272501 2.763638 1.070004 3.201013 7 H 4.523821 2.105145 1.070050 3.490826 2.425282 8 H 3.939694 2.105095 1.069998 2.691173 3.052254 6 7 8 6 H 0.000000 7 H 3.830605 0.000000 8 H 2.509064 1.853263 0.000000 Symmetry turned off by external request. Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Rotational constants (GHZ): 44.9937214 4.4659064 4.0626619 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.9419412691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 3377750. SCF Done: E(RHF) = -190.748942937 A.U. after 13 cycles Convg = 0.8400D-08 -V/T = 2.0037 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 64 NOA= 11 NOB= 11 NVA= 53 NVB= 53 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2376889632D-01 E2= -0.7062707820D-01 alpha-beta T2 = 0.1435219140D+00 E2= -0.4144226571D+00 beta-beta T2 = 0.2376889632D-01 E2= -0.7062707820D-01 ANorm= 0.1091356819D+01 E2= -0.5556768135D+00 EUMP2= -0.19130461975064D+03 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 7 Iteration 2 Dimension 24 NMult 24 Iteration 3 Dimension 27 NMult 27 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 33 NMult 33 Iteration 6 Dimension 34 NMult 34 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 -0.0175 0.0000 0.0000 2 -0.6894 0.0000 -1.9264 0.7397 3 0.0000 0.0791 0.0000 0.0013 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 0.0064 0.0000 0.0002 2 0.0284 0.0000 0.2272 0.1319 3 0.0000 -0.0216 0.0000 0.0010 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.4041 0.0000 0.8520 2 0.0000 0.1201 0.0000 3 -0.0515 0.0000 0.7514 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 -0.0001 0.0000 0.0001 2 -0.0196 0.0000 -0.4378 0.3049 3 0.0000 -0.0017 0.0000 0.0011 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 4.4444 eV 278.96 nm f=0.0000 14 -> 16 0.62375 14 -> 17 0.30219 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 7.2122 eV 171.91 nm f=0.7397 15 -> 16 0.68379 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 8.7143 eV 142.28 nm f=0.0013 9 -> 16 -0.10363 10 -> 17 0.17908 11 -> 16 0.54230 11 -> 17 0.12938 12 -> 16 0.26781 14 -> 16 -0.12826 14 -> 17 0.18918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.56575 -11.34655 -11.26617 -11.26214 -1.35903 Alpha occ. eigenvalues -- -1.07253 -0.87861 -0.79364 -0.66664 -0.65508 Alpha occ. eigenvalues -- -0.59056 -0.56111 -0.51678 -0.42951 -0.38786 Alpha virt. eigenvalues -- 0.08907 0.22300 0.24666 0.26016 0.29861 Alpha virt. eigenvalues -- 0.33265 0.41820 0.47281 0.50385 0.71280 Alpha virt. eigenvalues -- 0.73441 0.75066 0.81029 0.81218 0.87852 Alpha virt. eigenvalues -- 0.89554 0.90060 1.06305 1.10160 1.12182 Alpha virt. eigenvalues -- 1.13640 1.15851 1.19492 1.28977 1.29046 Alpha virt. eigenvalues -- 1.30983 1.39294 1.52560 1.59628 1.70911 Alpha virt. eigenvalues -- 1.76807 1.80812 1.93350 2.00581 2.09199 Alpha virt. eigenvalues -- 2.13580 2.22252 2.29845 2.35392 2.41927 Alpha virt. eigenvalues -- 2.47697 2.61112 2.69558 2.69963 2.86477 Alpha virt. eigenvalues -- 2.93288 3.13969 3.24726 3.31569 4.20473 Alpha virt. eigenvalues -- 4.44435 4.55513 4.78013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.120667 -0.060634 0.002892 0.499052 0.000476 -0.039101 2 C -0.060634 5.152879 0.540151 0.370218 0.391700 -0.080383 3 C 0.002892 0.540151 5.097599 -0.038974 -0.035028 0.011765 4 C 0.499052 0.370218 -0.038974 4.496168 -0.019370 0.385925 5 H 0.000476 0.391700 -0.035028 -0.019370 0.432687 0.001598 6 H -0.039101 -0.080383 0.011765 0.385925 0.001598 0.532520 7 H -0.000045 -0.031154 0.389970 0.001732 -0.001745 -0.000122 8 H 0.000039 -0.045440 0.396429 -0.001940 0.002477 0.002576 7 8 1 O -0.000045 0.000039 2 C -0.031154 -0.045440 3 C 0.389970 0.396429 4 C 0.001732 -0.001940 5 H -0.001745 0.002477 6 H -0.000122 0.002576 7 H 0.453937 -0.020950 8 H -0.020950 0.469318 Mulliken atomic charges: 1 1 O -0.523346 2 C -0.237337 3 C -0.364804 4 C 0.307189 5 H 0.227206 6 H 0.185222 7 H 0.208377 8 H 0.197492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.523346 2 C -0.010131 3 C 0.041066 4 C 0.492411 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 657.6949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6031 Y= 0.0000 Z= 3.4140 Tot= 3.7716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0612 YY= -25.0559 ZZ= -15.1608 XY= 0.0000 XZ= 1.8832 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0314 YY= -4.9633 ZZ= 4.9318 XY= 0.0000 XZ= 1.8832 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1040 YYY= 0.0000 ZZZ= -99.1935 XYY= -9.7583 XXY= 0.0000 XXZ= -37.1961 XZZ= -5.8916 YZZ= 0.0000 YYZ= -49.3818 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.4574 YYYY= -24.2266 ZZZZ= -645.8535 XXXY= 0.0000 XXXZ= -57.6734 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3553 ZZZY= 0.0000 XXYY= -18.7714 XXZZ= -129.6109 YYZZ= -153.8959 XXYZ= 0.0000 YYXZ= -24.0597 ZZXY= 0.0000 N-N= 1.009419412691D+02 E-N=-6.487304919036D+02 KE= 1.900526105844D+02 Evaluate density. Using the total density. Map the density over a grid of points, CutOff= 1.00D-06 Writing cube to file acrolein1_gs.cube. IGUnit= -31 Origin= -3.446400 -3.446400 -2.630400 N1= 77 XYZInc= 0.100955 0.000000 0.000000 N2= 69 XYZInc= 0.000000 0.100955 0.000000 N3= 96 XYZInc= 0.000000 0.000000 0.100955 Using the SCF density. Density from 4 core orbitals will be deleted. There are 510048 points. Will hold 97824 in memory. LenV= 24951980 MDV= 32000000. Integrated density= 2.2025755149747823D+01 error= 2.5755149747823225D-02 1\1\YCP-JBFDELL1\SP\RCIS-FC\6-31G(d)\C3H4O1\FORESMAN\04-Aug-2004\0\\# CIS/6-31G(D) DENSITY(SCF) CUBE=DENSITY NOSYMM\\Acrolein\\0,1\O\C,1,2.4 276\C,2,1.3551323,1,146.6746298\C,1,1.25839101,2,33.32258955,3,0.,0\H, 2,1.06999778,1,93.32180987,4,180.,0\H,4,1.07000357,1,119.99543395,2,18 0.,0\H,3,1.07004978,2,120.004216,1,180.,0\H,3,1.06999778,2,120.0035603 2,1,0.,0\\Version=IA32L-G03RevC.02\HF=-190.7489429\MP2=-191.3046198\RM SD=8.400e-09\PG=CS [SG(C3H4O1)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 33.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 4 14:44:18 2004. Initial command: /home/foresman/g03/l1.exe /tmp/Gau-8645.inp -scrdir=/tmp/ Entering Link 1 = /home/foresman/g03/l1.exe PID= 8657. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 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 03, Revision C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 4-Aug-2004 ****************************************** %chk=acrolein_cube2.chk Default route: Maxdisk=12GB ---------------------------------------------------------------------- # geom=allcheck guess(read,only) density(checkpoint,cis=2) cube=densit y NOSYMM ---------------------------------------------------------------------- 1/29=7,38=1/1; 2/15=1,40=1/2; 3/5=7,6=2,11=9,16=1,25=1,30=1,67=1/1,2,3; 4/5=1/1; 6/7=3,22=-13,28=1,29=2/1,4; 99/5=2/99; -------- Acrolein -------- Z-Matrix taken from the checkpoint file: acrolein_cube2.chk Charge = 0 Multiplicity = 1 O C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,4,D2,0 H,4,B5,1,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 Variables: B1=2.4276 B2=1.3551323 B3=1.25839101 B4=1.06999778 B5=1.07000357 B6=1.07004978 B7=1.06999778 A1=146.6746298 A2=33.32258955 A3=93.32180987 A4=119.99543395 A5=120.004216 A6=120.00356032 D1=0. D2=180. D3=180. D4=180. D5=0. Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.427600 3 6 0 0.744500 0.000000 3.559900 4 6 0 0.691300 0.000000 1.051500 5 1 0 -1.068200 0.000000 2.489600 6 1 0 1.759500 0.000000 0.989400 7 1 0 0.264200 0.000000 4.516100 8 1 0 1.812700 0.000000 3.497900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.427600 0.000000 3 C 3.636917 1.355132 0.000000 4 C 1.258391 1.539983 2.508964 0.000000 5 H 2.709088 1.069998 2.105095 2.272437 0.000000 6 H 2.018602 2.272501 2.763638 1.070004 3.201013 7 H 4.523821 2.105145 1.070050 3.490826 2.425282 8 H 3.939694 2.105095 1.069998 2.691173 3.052254 6 7 8 6 H 0.000000 7 H 3.830605 0.000000 8 H 2.509064 1.853263 0.000000 Symmetry turned off by external request. Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Rotational constants (GHZ): 44.9937214 4.4659064 4.0626619 Basis read from chk: acrolein_cube2.chk (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.9419412691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Initial guess read from the checkpoint file: acrolein_cube2.chk Using densities on the checkpoint file. ********************************************************************** Population analysis using the one-particle density of excited state 2. ********************************************************************** Alpha occ. eigenvalues -- -20.56575 -11.34655 -11.26617 -11.26214 -1.35903 Alpha occ. eigenvalues -- -1.07253 -0.87861 -0.79364 -0.66664 -0.65508 Alpha occ. eigenvalues -- -0.59056 -0.56111 -0.51678 -0.42951 -0.38786 Alpha virt. eigenvalues -- 0.08907 0.22300 0.24666 0.26016 0.29861 Alpha virt. eigenvalues -- 0.33265 0.41820 0.47281 0.50385 0.71280 Alpha virt. eigenvalues -- 0.73441 0.75066 0.81029 0.81218 0.87852 Alpha virt. eigenvalues -- 0.89554 0.90060 1.06305 1.10160 1.12182 Alpha virt. eigenvalues -- 1.13640 1.15851 1.19492 1.28977 1.29046 Alpha virt. eigenvalues -- 1.30983 1.39294 1.52560 1.59628 1.70911 Alpha virt. eigenvalues -- 1.76807 1.80812 1.93350 2.00581 2.09199 Alpha virt. eigenvalues -- 2.13580 2.22252 2.29845 2.35392 2.41927 Alpha virt. eigenvalues -- 2.47697 2.61112 2.69558 2.69963 2.86477 Alpha virt. eigenvalues -- 2.93288 3.13969 3.24726 3.31569 4.20473 Alpha virt. eigenvalues -- 4.44435 4.55513 4.78013 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -20.56575 -11.34655 -11.26617 -11.26214 -1.35903 1 1 O 1S 0.99474 -0.00025 -0.00002 0.00002 -0.19604 2 2S 0.02084 0.00041 -0.00012 0.00001 0.43720 3 2PX 0.00079 0.00014 0.00001 0.00002 0.06774 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00118 0.00018 -0.00002 -0.00002 0.10510 6 3S 0.00420 -0.00153 0.00058 -0.00050 0.40723 7 3PX -0.00008 -0.00076 0.00002 0.00005 0.02839 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00013 -0.00107 0.00019 -0.00020 0.04747 10 4XX -0.00375 -0.00002 -0.00008 0.00010 0.00393 11 4YY -0.00411 0.00031 -0.00009 -0.00003 -0.00180 12 4ZZ -0.00370 -0.00016 -0.00003 0.00007 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0.00000 0.00000 61 5 H 1S 0.00000 -0.00010 -0.00017 0.00000 -0.00021 62 2S 0.00012 -0.00214 -0.00217 0.00000 -0.00152 63 6 H 1S -0.00229 0.03627 0.09922 0.00000 0.00041 64 2S -0.00083 0.01102 0.04842 0.00000 0.00030 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00006 0.00000 0.00000 0.00023 67 8 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00002 68 2S 0.00001 -0.00034 0.00007 0.00000 -0.00070 51 52 53 54 55 51 3S 0.21686 52 3PX 0.00000 0.07526 53 3PY 0.00000 0.00000 0.20412 54 3PZ 0.00000 0.00000 0.00000 0.04436 55 4XX 0.00903 0.00000 0.00000 0.00000 0.00570 56 4YY -0.00562 0.00000 0.00000 0.00000 -0.00021 57 4ZZ 0.00021 0.00000 0.00000 0.00000 -0.00148 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00116 -0.00225 0.00000 -0.00132 0.00003 62 2S -0.00344 -0.00451 0.00000 -0.00154 0.00039 63 6 H 1S 0.04939 0.05259 0.00000 -0.00083 0.01435 64 2S 0.02283 0.02735 0.00000 -0.00131 0.01146 65 7 H 1S 0.00004 0.00000 0.00000 0.00007 0.00000 66 2S 0.00078 0.00004 0.00000 0.00063 0.00000 67 8 H 1S -0.00020 -0.00014 0.00000 -0.00004 0.00000 68 2S -0.00182 -0.00045 0.00000 0.00126 0.00006 56 57 58 59 60 56 4YY 0.00087 57 4ZZ -0.00014 0.00492 58 4XY 0.00000 0.00000 0.00071 59 4XZ 0.00000 0.00000 0.00000 0.00369 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00268 61 5 H 1S 0.00000 -0.00001 0.00000 0.00002 0.00000 62 2S 0.00003 -0.00034 0.00000 0.00005 0.00000 63 6 H 1S -0.00075 -0.00237 0.00000 -0.00001 0.00000 64 2S -0.00071 -0.00762 0.00000 -0.00002 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00011 0.00000 0.00001 0.00000 61 62 63 64 65 61 5 H 1S 0.20652 62 2S 0.07706 0.07497 63 6 H 1S 0.00000 0.00010 0.21892 64 2S 0.00013 0.00125 0.09828 0.15717 65 7 H 1S -0.00001 -0.00041 0.00000 -0.00001 0.20799 66 2S -0.00048 -0.00116 0.00000 -0.00014 0.08197 67 8 H 1S 0.00000 0.00022 0.00000 0.00034 -0.00044 68 2S 0.00026 0.00214 0.00024 0.00409 -0.00511 66 67 68 66 2S 0.09256 67 8 H 1S -0.00447 0.20883 68 2S -0.01133 0.08566 0.10672 Gross orbital populations: 1 1 1 O 1S 1.99564 2 2S 0.91904 3 2PX 1.06779 4 2PY 0.76742 5 2PZ 0.97023 6 3S 0.97255 7 3PX 0.64385 8 3PY 0.60223 9 3PZ 0.55336 10 4XX 0.00536 11 4YY 0.00005 12 4ZZ 0.01284 13 4XY 0.00342 14 4XZ 0.00882 15 4YZ 0.00829 16 2 C 1S 1.99660 17 2S 0.66423 18 2PX 0.73308 19 2PY 0.38646 20 2PZ 0.71160 21 3S 0.56718 22 3PX 0.32232 23 3PY 0.38999 24 3PZ 0.18514 25 4XX 0.03444 26 4YY -0.01840 27 4ZZ 0.02153 28 4XY 0.00188 29 4XZ 0.01373 30 4YZ 0.00908 31 3 C 1S 1.99655 32 2S 0.67083 33 2PX 0.74071 34 2PY 0.42142 35 2PZ 0.75584 36 3S 0.58902 37 3PX 0.32956 38 3PY 0.44620 39 3PZ 0.28673 40 4XX 0.03315 41 4YY -0.02098 42 4ZZ 0.02961 43 4XY 0.00139 44 4XZ 0.01217 45 4YZ 0.00417 46 4 C 1S 1.99674 47 2S 0.69940 48 2PX 0.74102 49 2PY 0.50531 50 2PZ 0.70113 51 3S 0.45231 52 3PX 0.22682 53 3PY 0.43229 54 3PZ 0.10533 55 4XX 0.04340 56 4YY -0.02235 57 4ZZ 0.03679 58 4XY 0.00448 59 4XZ 0.02561 60 4YZ 0.01599 61 5 H 1S 0.52249 62 2S 0.24941 63 6 H 1S 0.54061 64 2S 0.27919 65 7 H 1S 0.52470 66 2S 0.26820 67 8 H 1S 0.52647 68 2S 0.27856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.264525 -0.064429 0.004495 0.361504 0.000672 -0.035900 2 C -0.064429 5.223871 0.199078 0.451373 0.392300 -0.094377 3 C 0.004495 0.199078 5.411968 -0.068943 -0.038445 0.014530 4 C 0.361504 0.451373 -0.068943 4.884239 -0.020246 0.356886 5 H 0.000672 0.392300 -0.038445 -0.020246 0.435606 0.001476 6 H -0.035900 -0.094377 0.014530 0.356886 0.001476 0.572661 7 H -0.000050 -0.032762 0.382931 0.001848 -0.002073 -0.000145 8 H 0.000068 -0.056193 0.390747 -0.002407 0.002615 0.004669 7 8 1 O -0.000050 0.000068 2 C -0.032762 -0.056193 3 C 0.382931 0.390747 4 C 0.001848 -0.002407 5 H -0.002073 0.002615 6 H -0.000145 0.004669 7 H 0.464501 -0.021346 8 H -0.021346 0.486876 Mulliken atomic charges: 1 1 O -0.530887 2 C -0.018860 3 C -0.296360 4 C 0.035746 5 H 0.228095 6 H 0.180200 7 H 0.207095 8 H 0.194971 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.530887 2 C 0.209234 3 C 0.105706 4 C 0.215946 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 653.2254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8016 Y= 0.0000 Z= 5.5552 Tot= 5.6127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1666 YY= -25.2257 ZZ= -7.8740 XY= 0.0000 XZ= 0.6662 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0778 YY= -7.1370 ZZ= 10.2148 XY= 0.0000 XZ= 0.6662 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.0541 YYY= 0.0000 ZZZ= -79.7979 XYY= -10.4240 XXY= 0.0000 XXZ= -38.9348 XZZ= -8.9638 YZZ= 0.0000 YYZ= -48.5027 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.3379 YYYY= -24.7909 ZZZZ= -607.8464 XXXY= 0.0000 XXXZ= -61.4930 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -67.7944 ZZZY= 0.0000 XXYY= -19.7043 XXZZ= -134.4803 YYZZ= -150.7421 XXYZ= 0.0000 YYXZ= -25.3042 ZZXY= 0.0000 N-N= 1.009419412691D+02 E-N=-6.486785321964D+02 KE= 1.902882278601D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.56575 29.15199 2 O -11.34655 16.01144 3 O -11.26617 15.99989 4 O -11.26214 16.00816 5 O -1.35903 2.59674 6 O -1.07253 1.52219 7 O -0.87861 1.62858 8 O -0.79364 1.26814 9 O -0.66664 1.18196 10 O -0.65508 1.71686 11 O -0.59056 1.81409 12 O -0.56111 1.25748 13 O -0.51678 1.54452 14 O -0.42951 2.15407 15 O -0.38786 1.17019 16 V 0.08907 1.37328 17 V 0.22300 1.36613 18 V 0.24666 0.86377 19 V 0.26016 0.84985 20 V 0.29861 1.01455 21 V 0.33265 0.97410 22 V 0.41820 1.25506 23 V 0.47281 1.40192 24 V 0.50385 1.57773 25 V 0.71280 1.87589 26 V 0.73441 2.11437 27 V 0.75066 1.68207 28 V 0.81029 1.68818 29 V 0.81218 2.16204 30 V 0.87852 2.41146 31 V 0.89554 2.65705 32 V 0.90060 2.68837 33 V 1.06305 2.61490 34 V 1.10160 2.84183 35 V 1.12182 2.67309 36 V 1.13640 2.59456 37 V 1.15851 2.78725 38 V 1.19492 2.67429 39 V 1.28977 2.25919 40 V 1.29046 3.71536 41 V 1.30983 2.63937 42 V 1.39294 2.97847 43 V 1.52560 2.46776 44 V 1.59628 2.49682 45 V 1.70911 2.63337 46 V 1.76807 2.74333 47 V 1.80812 2.74561 48 V 1.93350 2.79977 49 V 2.00581 3.06721 50 V 2.09199 3.11199 51 V 2.13580 2.90270 52 V 2.22252 3.27934 53 V 2.29845 3.35159 54 V 2.35392 3.52167 55 V 2.41927 3.30694 56 V 2.47697 3.71511 57 V 2.61112 4.01377 58 V 2.69558 3.83582 59 V 2.69963 3.63711 60 V 2.86477 3.74927 61 V 2.93288 4.39414 62 V 3.13969 4.40583 63 V 3.24726 4.68757 64 V 3.31569 4.91572 65 V 4.20473 10.37544 66 V 4.44435 10.08362 67 V 4.55513 10.11543 68 V 4.78013 10.06390 Total kinetic energy from orbitals= 1.900526105844D+02 Evaluate density. Using the total density. Map the density over a grid of points, CutOff= 1.00D-06 Writing cube to file acrolein_ex2.cube. IGUnit= -31 Origin= -3.446400 -3.446400 -2.630400 N1= 77 XYZInc= 0.100955 0.000000 0.000000 N2= 69 XYZInc= 0.000000 0.100955 0.000000 N3= 96 XYZInc= 0.000000 0.000000 0.100955 Using the one-particle density for state 2. Density from 4 core orbitals will be deleted. There are 510048 points. Will hold 97824 in memory. LenV= 24951980 MDV= 32000000. Integrated density= 2.2025758881668915D+01 error= 2.5758881668917155D-02 This type of calculation cannot be archived. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 24.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 4 14:44:43 2004.