Entering Gaussian System, Link 0=g03 Input=a0026.gjf Output=a0026.log Initial command: l1.exe .\gxx.inp a0026.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2936. 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.04, 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.04 2-Jun-2003 14-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Maleic anhydride ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.79171 -0.00017 -0.56372 C -0.78587 0.00088 0.82993 C 0.6377 0.00075 1.27385 C 1.41238 -0.00028 0.18586 C 0.52716 -0.00092 -1.01414 O -1.79112 0.00161 1.48124 O 0.81376 -0.00185 -2.17715 H 0.91293 0.00143 2.3205 H 2.49147 -0.00067 0.10352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.791714 -0.000173 -0.563721 2 6 0 -0.785868 0.000880 0.829928 3 6 0 0.637701 0.000748 1.273853 4 6 0 1.412381 -0.000285 0.185860 5 6 0 0.527157 -0.000918 -1.014137 6 8 0 -1.791121 0.001605 1.481245 7 8 0 0.813757 -0.001846 -2.177154 8 1 0 0.912925 0.001433 2.320498 9 1 0 2.491471 -0.000671 0.103524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393661 0.000000 3 C 2.328070 1.491180 0.000000 4 C 2.328070 2.290660 1.335612 0.000000 5 C 1.393663 2.263761 2.290660 1.491180 0.000000 6 O 2.276116 1.197810 2.437661 3.455496 3.406076 7 O 2.276117 3.406075 3.455496 2.437661 1.197810 8 H 3.350301 2.260022 1.082226 2.192290 3.356876 9 H 3.350302 3.356876 2.192290 1.082227 2.260022 6 7 8 9 6 O 0.000000 7 O 4.491023 0.000000 8 H 2.831292 4.498746 0.000000 9 H 4.498746 2.831292 2.721541 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971902 -0.000006 2 6 0 1.131880 0.158796 -0.000035 3 6 0 0.667806 -1.258332 0.000000 4 6 0 -0.667806 -1.258332 0.000000 5 6 0 -1.131880 0.158796 0.000015 6 8 0 2.245512 0.599902 0.000019 7 8 0 -2.245511 0.599902 0.000000 8 1 0 1.360770 -2.089605 0.000004 9 1 0 -1.360771 -2.089605 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8428749 2.4475194 1.8027296 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.836628136790 -0.000010923952 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000000000000 1.836628136790 -0.000010923952 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.836628136790 -0.000010923952 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.836628136790 -0.000010923952 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.138943533765 0.300081340741 -0.000065741483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.138943533765 0.300081340741 -0.000065741483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.138943533765 0.300081340741 -0.000065741483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.138943533765 0.300081340741 -0.000065741483 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.261969756488 -2.377903417820 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.261969756488 -2.377903417820 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.261969756488 -2.377903417820 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.261969756488 -2.377903417820 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.261970661774 -2.377903592979 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.261970661774 -2.377903592979 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.261970661774 -2.377903592979 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.261970661774 -2.377903592979 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.138943962156 0.300080720911 0.000027462159 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.138943962156 0.300080720911 0.000027462159 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.138943962156 0.300080720911 0.000027462159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.138943962156 0.300080720911 0.000027462159 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 4.243401816993 1.133649814519 0.000035761747 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 22 SP 3 bf 77 - 80 4.243401816993 1.133649814519 0.000035761747 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 23 SP 1 bf 81 - 84 4.243401816993 1.133649814519 0.000035761747 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 4.243401816993 1.133649814519 0.000035761747 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 25 S 6 bf 91 - 91 -4.243401584921 1.133651038613 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 26 SP 3 bf 92 - 95 -4.243401584921 1.133651038613 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 27 SP 1 bf 96 - 99 -4.243401584921 1.133651038613 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 28 D 1 bf 100 - 105 -4.243401584921 1.133651038613 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 2.571483321775 -3.948780894697 0.000007516530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 2.571483321775 -3.948780894697 0.000007516530 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 -2.571484292892 -3.948781329798 0.000009538250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 -2.571484292892 -3.948781329798 0.000009538250 0.1612777588D+00 0.1000000000D+01 There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3629235653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -379.289544679 A.U. after 13 cycles Convg = 0.9957D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 26 vectors were produced by pass 5. 8 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 170 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22794 -19.18056 -19.18056 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25825 -10.25738 -1.15254 -1.08983 -1.05184 Alpha occ. eigenvalues -- -0.85820 -0.70972 -0.64290 -0.60604 -0.52412 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47197 -0.45193 -0.42644 Alpha occ. eigenvalues -- -0.42011 -0.34701 -0.33137 -0.32674 -0.29927 Alpha virt. eigenvalues -- -0.11712 0.02377 0.05103 0.08976 0.12216 Alpha virt. eigenvalues -- 0.14152 0.18411 0.21130 0.27819 0.29616 Alpha virt. eigenvalues -- 0.38959 0.39431 0.46757 0.48052 0.49208 Alpha virt. eigenvalues -- 0.55423 0.55905 0.58267 0.59877 0.62340 Alpha virt. eigenvalues -- 0.63886 0.64855 0.74308 0.75743 0.79810 Alpha virt. eigenvalues -- 0.80602 0.84893 0.89712 0.92560 0.95139 Alpha virt. eigenvalues -- 0.96293 0.99203 1.01926 1.02252 1.07477 Alpha virt. eigenvalues -- 1.12099 1.12770 1.29042 1.31572 1.34269 Alpha virt. eigenvalues -- 1.35569 1.41026 1.46617 1.49176 1.50486 Alpha virt. eigenvalues -- 1.59366 1.70045 1.73205 1.73932 1.76529 Alpha virt. eigenvalues -- 1.76964 1.77836 1.78250 1.79951 1.90508 Alpha virt. eigenvalues -- 1.92714 1.97065 2.03895 2.05351 2.10195 Alpha virt. eigenvalues -- 2.22315 2.24735 2.27980 2.30515 2.49427 Alpha virt. eigenvalues -- 2.50508 2.59192 2.61029 2.61891 2.66439 Alpha virt. eigenvalues -- 2.73551 2.79877 2.90839 2.95319 3.00332 Alpha virt. eigenvalues -- 3.12302 3.20108 3.93492 3.97148 4.07768 Alpha virt. eigenvalues -- 4.31381 4.33416 4.42566 4.78290 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22794 -19.18056 -19.18056 -10.35454 -10.35452 1 1 O 1S 0.99265 0.00000 0.00007 0.00000 0.00004 2 2S 0.02559 0.00000 0.00011 0.00000 0.00072 3 2PX 0.00000 0.00005 0.00000 -0.00015 0.00000 4 2PY -0.00093 0.00000 -0.00003 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01440 -0.00001 -0.00085 0.00000 -0.00241 7 3PX 0.00000 0.00000 0.00000 0.00192 0.00000 8 3PY -0.00050 0.00001 0.00051 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4XZ 0.00307 15 4YZ 0.00553 16 2 C 1S 1.99226 17 2S 0.72912 18 2PX 0.70740 19 2PY 0.71015 20 2PZ 0.51918 21 3S 0.27964 22 3PX -0.02510 23 3PY 0.12151 24 3PZ 0.28150 25 4XX 0.02155 26 4YY 0.00293 27 4ZZ -0.02987 28 4XY 0.04672 29 4XZ 0.02306 30 4YZ 0.00798 31 3 C 1S 1.99192 32 2S 0.71556 33 2PX 0.78854 34 2PY 0.73531 35 2PZ 0.54579 36 3S 0.56876 37 3PX 0.17381 38 3PY 0.23086 39 3PZ 0.39834 40 4XX 0.00626 41 4YY 0.00859 42 4ZZ -0.02416 43 4XY 0.01385 44 4XZ 0.00542 45 4YZ 0.00192 46 4 C 1S 1.99192 47 2S 0.71556 48 2PX 0.78854 49 2PY 0.73531 50 2PZ 0.54579 51 3S 0.56876 52 3PX 0.17381 53 3PY 0.23086 54 3PZ 0.39834 55 4XX 0.00626 56 4YY 0.00859 57 4ZZ -0.02416 58 4XY 0.01385 59 4XZ 0.00542 60 4YZ 0.00192 61 5 C 1S 1.99226 62 2S 0.72912 63 2PX 0.70740 64 2PY 0.71015 65 2PZ 0.51918 66 3S 0.27964 67 3PX -0.02510 68 3PY 0.12151 69 3PZ 0.28150 70 4XX 0.02155 71 4YY 0.00293 72 4ZZ -0.02987 73 4XY 0.04672 74 4XZ 0.02306 75 4YZ 0.00798 76 6 O 1S 1.99239 77 2S 0.91144 78 2PX 0.95169 79 2PY 1.09968 80 2PZ 0.81508 81 3S 1.04136 82 3PX 0.46332 83 3PY 0.61801 84 3PZ 0.52554 85 4XX -0.00194 86 4YY -0.01300 87 4ZZ -0.00890 88 4XY 0.00814 89 4XZ 0.00991 90 4YZ 0.00171 91 7 O 1S 1.99239 92 2S 0.91144 93 2PX 0.95169 94 2PY 1.09968 95 2PZ 0.81508 96 3S 1.04136 97 3PX 0.46332 98 3PY 0.61801 99 3PZ 0.52554 100 4XX -0.00194 101 4YY -0.01300 102 4ZZ -0.00890 103 4XY 0.00814 104 4XZ 0.00991 105 4YZ 0.00171 106 8 H 1S 0.52198 107 2S 0.28508 108 9 H 1S 0.52198 109 2S 0.28508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316794 0.229014 -0.097178 -0.097178 0.229014 -0.062892 2 C 0.229014 4.302684 0.337173 -0.028196 -0.038062 0.608650 3 C -0.097178 0.337173 5.221348 0.464436 -0.028196 -0.069345 4 C -0.097178 -0.028196 0.464436 5.221348 0.337173 0.004180 5 C 0.229014 -0.038062 -0.028196 0.337173 4.302684 -0.000110 6 O -0.062892 0.608650 -0.069345 0.004180 -0.000110 7.934049 7 O -0.062892 -0.000110 0.004180 -0.069345 0.608650 -0.000026 8 H 0.002360 -0.027266 0.358014 -0.029654 0.004140 -0.000044 9 H 0.002360 0.004140 -0.029654 0.358014 -0.027266 -0.000037 7 8 9 1 O -0.062892 0.002360 0.002360 2 C -0.000110 -0.027266 0.004140 3 C 0.004180 0.358014 -0.029654 4 C -0.069345 -0.029654 0.358014 5 C 0.608650 0.004140 -0.027266 6 O -0.000026 -0.000044 -0.000037 7 O 7.934049 -0.000037 -0.000044 8 H -0.000037 0.501426 -0.001871 9 H -0.000044 -0.001871 0.501426 Mulliken atomic charges: 1 1 O -0.459402 2 C 0.611974 3 C -0.160779 4 C -0.160778 5 C 0.611973 6 O -0.414426 7 O -0.414426 8 H 0.192932 9 H 0.192932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.459402 2 C 0.611974 3 C 0.032153 4 C 0.032154 5 C 0.611973 6 O -0.414426 7 O -0.414426 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.784290 2 C 1.035210 3 C -0.085752 4 C -0.085752 5 C 1.035211 6 O -0.643748 7 O -0.643748 8 H 0.086435 9 H 0.086435 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.784290 2 C 1.035210 3 C 0.000683 4 C 0.000683 5 C 1.035211 6 O -0.643748 7 O -0.643748 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0721 Z= -0.0001 Tot= 4.0721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9580 YY= -35.6249 ZZ= -36.7063 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1950 YY= 4.1382 ZZ= 3.0568 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4547 ZZZ= 0.0001 XYY= 0.0000 XXY= -11.1340 XXZ= -0.0002 XZZ= 0.0000 YZZ= 4.2867 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7690 YYYY= -199.1589 ZZZZ= -31.0827 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -108.4865 XXZZ= -80.8922 YYZZ= -43.5464 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743629235653D+02 E-N=-1.436270022453D+03 KE= 3.759866515068D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22794 29.02424 2 (A)--O -19.18056 29.02399 3 (A)--O -19.18056 29.02626 4 (A)--O -10.35454 15.88980 5 (A)--O -10.35452 15.88546 6 (A)--O -10.25825 15.87192 7 (A)--O -10.25738 15.88645 8 (A)--O -1.15254 2.43298 9 (A)--O -1.08983 2.71138 10 (A)--O -1.05184 2.83167 11 (A)--O -0.85820 1.73747 12 (A)--O -0.70972 2.03458 13 (A)--O -0.64290 1.76194 14 (A)--O -0.60604 1.59073 15 (A)--O -0.52412 1.79057 16 (A)--O -0.50826 1.51731 17 (A)--O -0.48822 1.93068 18 (A)--O -0.47197 2.16940 19 (A)--O -0.45193 2.06442 20 (A)--O -0.42644 1.79170 21 (A)--O -0.42011 2.35552 22 (A)--O -0.34701 2.15017 23 (A)--O -0.33137 1.64321 24 (A)--O -0.32674 2.34313 25 (A)--O -0.29927 2.52838 26 (A)--V -0.11712 1.77369 27 (A)--V 0.02377 2.31984 28 (A)--V 0.05103 1.88842 29 (A)--V 0.08976 1.10946 30 (A)--V 0.12216 1.32928 31 (A)--V 0.14152 2.67508 32 (A)--V 0.18411 1.96419 33 (A)--V 0.21130 2.22588 34 (A)--V 0.27819 2.07560 35 (A)--V 0.29616 1.81107 36 (A)--V 0.38959 2.19649 37 (A)--V 0.39431 2.85749 38 (A)--V 0.46757 1.97691 39 (A)--V 0.48052 2.03384 40 (A)--V 0.49208 2.24389 41 (A)--V 0.55423 1.97375 42 (A)--V 0.55905 2.09784 43 (A)--V 0.58267 2.13552 44 (A)--V 0.59877 2.24123 45 (A)--V 0.62340 3.34846 46 (A)--V 0.63886 2.12547 47 (A)--V 0.64855 3.08827 48 (A)--V 0.74308 2.35651 49 (A)--V 0.75743 2.39328 50 (A)--V 0.79810 2.79642 51 (A)--V 0.80602 2.39704 52 (A)--V 0.84893 2.36397 53 (A)--V 0.89712 2.22491 54 (A)--V 0.92560 3.54900 55 (A)--V 0.95139 2.63325 56 (A)--V 0.96293 2.72823 57 (A)--V 0.99203 3.37166 58 (A)--V 1.01926 3.38758 59 (A)--V 1.02252 2.78172 60 (A)--V 1.07477 3.05541 61 (A)--V 1.12099 2.88312 62 (A)--V 1.12770 2.68896 63 (A)--V 1.29042 2.46674 64 (A)--V 1.31572 2.53528 65 (A)--V 1.34269 2.56558 66 (A)--V 1.35569 2.64932 67 (A)--V 1.41026 2.72561 68 (A)--V 1.46617 2.67991 69 (A)--V 1.49176 3.10117 70 (A)--V 1.50486 3.19456 71 (A)--V 1.59366 2.91124 72 (A)--V 1.70045 3.46672 73 (A)--V 1.73205 2.82325 74 (A)--V 1.73932 3.38768 75 (A)--V 1.76529 2.95353 76 (A)--V 1.76964 3.10968 77 (A)--V 1.77836 2.83871 78 (A)--V 1.78250 3.08552 79 (A)--V 1.79951 2.98940 80 (A)--V 1.90508 3.56087 81 (A)--V 1.92714 3.24306 82 (A)--V 1.97065 3.29511 83 (A)--V 2.03895 3.33711 84 (A)--V 2.05351 3.91255 85 (A)--V 2.10195 3.72772 86 (A)--V 2.22315 3.48405 87 (A)--V 2.24735 3.53453 88 (A)--V 2.27980 4.16640 89 (A)--V 2.30515 3.92020 90 (A)--V 2.49427 3.79951 91 (A)--V 2.50508 4.32148 92 (A)--V 2.59192 3.89346 93 (A)--V 2.61029 4.43953 94 (A)--V 2.61891 4.87891 95 (A)--V 2.66439 3.97056 96 (A)--V 2.73551 4.85493 97 (A)--V 2.79877 4.70145 98 (A)--V 2.90839 4.79202 99 (A)--V 2.95319 4.98125 100 (A)--V 3.00332 5.10752 101 (A)--V 3.12302 5.06578 102 (A)--V 3.20108 4.99868 103 (A)--V 3.93492 10.46500 104 (A)--V 3.97148 9.97678 105 (A)--V 4.07768 10.50544 106 (A)--V 4.31381 10.99916 107 (A)--V 4.33416 10.53494 108 (A)--V 4.42566 10.93352 109 (A)--V 4.78290 12.04890 Total kinetic energy from orbitals= 3.759866515068D+02 Exact polarizability: 71.235 0.000 41.293 0.000 0.000 19.919 Approx polarizability: 142.011 0.000 59.993 0.001 0.000 29.984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000025537 0.000002139 0.000018162 2 6 -0.000074562 -0.000014346 0.000046668 3 6 -0.000010105 0.000005296 -0.000010229 4 6 -0.000012895 -0.000002636 -0.000006144 5 6 0.000019460 0.000007021 -0.000086012 6 8 0.000052501 0.000005293 -0.000007570 7 8 0.000010114 -0.000002417 0.000052209 8 1 -0.000011550 0.000000418 0.000005687 9 1 0.000001500 -0.000000768 -0.000012771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086012 RMS 0.000029319 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000026( 1) 0.000002( 10) 0.000018( 19) 2 C -0.000075( 2) -0.000014( 11) 0.000047( 20) 3 C -0.000010( 3) 0.000005( 12) -0.000010( 21) 4 C -0.000013( 4) -0.000003( 13) -0.000006( 22) 5 C 0.000019( 5) 0.000007( 14) -0.000086( 23) 6 O 0.000053( 6) 0.000005( 15) -0.000008( 24) 7 O 0.000010( 7) -0.000002( 16) 0.000052( 25) 8 H -0.000012( 8) 0.000000( 17) 0.000006( 26) 9 H 0.000001( 9) -0.000001( 18) -0.000013( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000086012 RMS 0.000029319 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3629235653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 274.3629235519 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -379.289671876 A.U. after 10 cycles Convg = 0.6849D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22795 -19.18238 -19.17877 -10.35629 -10.35277 Alpha occ. eigenvalues -- -10.25827 -10.25737 -1.15258 -1.08991 -1.05176 Alpha occ. eigenvalues -- -0.85821 -0.70973 -0.64291 -0.60605 -0.52417 Alpha occ. eigenvalues -- -0.50829 -0.48837 -0.47197 -0.45175 -0.42646 Alpha occ. eigenvalues -- -0.42011 -0.34700 -0.33137 -0.32691 -0.29910 Alpha virt. eigenvalues -- -0.11713 0.02371 0.05110 0.08944 0.12245 Alpha virt. eigenvalues -- 0.14149 0.18409 0.21128 0.27803 0.29637 Alpha virt. eigenvalues -- 0.38957 0.39430 0.46754 0.48052 0.49208 Alpha virt. eigenvalues -- 0.55416 0.55913 0.58253 0.59890 0.62324 Alpha virt. eigenvalues -- 0.63889 0.64871 0.74225 0.75821 0.79768 Alpha virt. eigenvalues -- 0.80641 0.84889 0.89716 0.92552 0.95133 Alpha virt. eigenvalues -- 0.96299 0.99182 1.01955 1.02246 1.07485 Alpha virt. eigenvalues -- 1.12044 1.12829 1.29042 1.31570 1.34269 Alpha virt. eigenvalues -- 1.35569 1.41028 1.46617 1.49176 1.50485 Alpha virt. eigenvalues -- 1.59364 1.70042 1.73190 1.73920 1.76523 Alpha virt. eigenvalues -- 1.76970 1.77849 1.78245 1.79969 1.90509 Alpha virt. eigenvalues -- 1.92714 1.97063 2.03896 2.05352 2.10194 Alpha virt. eigenvalues -- 2.22314 2.24736 2.27981 2.30514 2.49427 Alpha virt. eigenvalues -- 2.50508 2.59186 2.61026 2.61893 2.66445 Alpha virt. eigenvalues -- 2.73550 2.79874 2.90830 2.95322 3.00337 Alpha virt. eigenvalues -- 3.12303 3.20109 3.93486 3.97152 4.07767 Alpha virt. eigenvalues -- 4.31376 4.33421 4.42565 4.78291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316766 0.231615 -0.096602 -0.097756 0.226413 -0.063252 2 C 0.231615 4.300731 0.337879 -0.028462 -0.038072 0.608753 3 C -0.096602 0.337879 5.225306 0.464393 -0.027939 -0.070040 4 C -0.097756 -0.028462 0.464393 5.217451 0.336511 0.004173 5 C 0.226413 -0.038072 -0.027939 0.336511 4.304836 -0.000128 6 O -0.063252 0.608753 -0.070040 0.004173 -0.000128 7.945422 7 O -0.062528 -0.000094 0.004186 -0.068653 0.608417 -0.000026 8 H 0.002392 -0.028206 0.357185 -0.029286 0.004148 0.000028 9 H 0.002328 0.004131 -0.030014 0.358762 -0.026357 -0.000036 7 8 9 1 O -0.062528 0.002392 0.002328 2 C -0.000094 -0.028206 0.004131 3 C 0.004186 0.357185 -0.030014 4 C -0.068653 -0.029286 0.358762 5 C 0.608417 0.004148 -0.026357 6 O -0.000026 0.000028 -0.000036 7 O 7.922781 -0.000038 -0.000115 8 H -0.000038 0.509255 -0.001871 9 H -0.000115 -0.001871 0.493764 Mulliken atomic charges: 1 1 O -0.459376 2 C 0.611725 3 C -0.164355 4 C -0.157134 5 C 0.612169 6 O -0.424896 7 O -0.403932 8 H 0.186392 9 H 0.199406 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.459376 2 C 0.611725 3 C 0.022037 4 C 0.042272 5 C 0.612169 6 O -0.424896 7 O -0.403932 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.784181 2 C 1.046554 3 C -0.097736 4 C -0.073695 5 C 1.023571 6 O -0.663347 7 O -0.624028 8 H 0.081194 9 H 0.091668 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.784181 2 C 1.046554 3 C -0.016542 4 C 0.017973 5 C 1.023571 6 O -0.663347 7 O -0.624028 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3422 Y= -4.0718 Z= -0.0001 Tot= 4.0862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9584 YY= -35.6252 ZZ= -36.7065 XY= 0.0130 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1951 YY= 4.1382 ZZ= 3.0569 XY= 0.0130 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9874 YYY= -4.4530 ZZZ= 0.0001 XYY= -0.5369 XXY= -11.1328 XXZ= -0.0002 XZZ= -0.1601 YZZ= 4.2869 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7736 YYYY= -199.1638 ZZZZ= -31.0832 XXXY= -0.5529 XXXZ= -0.0001 YYYX= 0.5791 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -108.4895 XXZZ= -80.8928 YYZZ= -43.5467 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0282 N-N= 2.743629235519D+02 E-N=-1.436269921238D+03 KE= 3.759866242414D+02 Exact polarizability: 71.237 -0.114 41.296 0.000 0.000 19.918 Approx polarizability: 142.013 -0.350 60.002 0.001 0.000 29.984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002547584 -0.000030715 -0.000002187 2 6 -0.003157203 -0.000268386 0.000014423 3 6 0.000080855 0.000490866 -0.000005308 4 6 0.000042383 -0.000438915 0.000002629 5 6 -0.003279337 0.000299989 -0.000007070 6 8 0.002021096 0.000609825 -0.000005277 7 8 0.002022088 -0.000666909 0.000002458 8 1 -0.000119897 -0.000050244 -0.000000420 9 1 -0.000157569 0.000054489 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279337 RMS 0.001168291 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3629235653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 274.3629235788 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -379.289671874 A.U. after 10 cycles Convg = 0.6849D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22795 -19.18238 -19.17877 -10.35629 -10.35277 Alpha occ. eigenvalues -- -10.25827 -10.25737 -1.15258 -1.08991 -1.05176 Alpha occ. eigenvalues -- -0.85821 -0.70973 -0.64291 -0.60605 -0.52417 Alpha occ. eigenvalues -- -0.50829 -0.48837 -0.47197 -0.45175 -0.42646 Alpha occ. eigenvalues -- -0.42011 -0.34700 -0.33137 -0.32691 -0.29910 Alpha virt. eigenvalues -- -0.11713 0.02371 0.05110 0.08944 0.12245 Alpha virt. eigenvalues -- 0.14149 0.18409 0.21128 0.27803 0.29637 Alpha virt. eigenvalues -- 0.38957 0.39430 0.46754 0.48052 0.49208 Alpha virt. eigenvalues -- 0.55416 0.55913 0.58253 0.59890 0.62324 Alpha virt. eigenvalues -- 0.63889 0.64871 0.74225 0.75821 0.79768 Alpha virt. eigenvalues -- 0.80641 0.84889 0.89716 0.92552 0.95133 Alpha virt. eigenvalues -- 0.96299 0.99182 1.01955 1.02246 1.07485 Alpha virt. eigenvalues -- 1.12044 1.12829 1.29042 1.31570 1.34269 Alpha virt. eigenvalues -- 1.35569 1.41028 1.46617 1.49176 1.50485 Alpha virt. eigenvalues -- 1.59364 1.70042 1.73190 1.73920 1.76523 Alpha virt. eigenvalues -- 1.76970 1.77849 1.78245 1.79969 1.90509 Alpha virt. eigenvalues -- 1.92714 1.97063 2.03896 2.05352 2.10194 Alpha virt. eigenvalues -- 2.22314 2.24736 2.27981 2.30514 2.49427 Alpha virt. eigenvalues -- 2.50508 2.59186 2.61026 2.61893 2.66445 Alpha virt. eigenvalues -- 2.73550 2.79874 2.90830 2.95322 3.00337 Alpha virt. eigenvalues -- 3.12303 3.20109 3.93486 3.97152 4.07767 Alpha virt. eigenvalues -- 4.31376 4.33421 4.42565 4.78291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316766 0.226413 -0.097756 -0.096602 0.231615 -0.062528 2 C 0.226413 4.304836 0.336511 -0.027939 -0.038072 0.608417 3 C -0.097756 0.336511 5.217451 0.464393 -0.028462 -0.068653 4 C -0.096602 -0.027939 0.464393 5.225306 0.337879 0.004186 5 C 0.231615 -0.038072 -0.028462 0.337879 4.300731 -0.000094 6 O -0.062528 0.608417 -0.068653 0.004186 -0.000094 7.922781 7 O -0.063252 -0.000128 0.004173 -0.070040 0.608753 -0.000026 8 H 0.002328 -0.026357 0.358762 -0.030014 0.004131 -0.000115 9 H 0.002392 0.004148 -0.029286 0.357185 -0.028206 -0.000038 7 8 9 1 O -0.063252 0.002328 0.002392 2 C -0.000128 -0.026357 0.004148 3 C 0.004173 0.358762 -0.029286 4 C -0.070040 -0.030014 0.357185 5 C 0.608753 0.004131 -0.028206 6 O -0.000026 -0.000115 -0.000038 7 O 7.945422 -0.000036 0.000028 8 H -0.000036 0.493764 -0.001871 9 H 0.000028 -0.001871 0.509255 Mulliken atomic charges: 1 1 O -0.459376 2 C 0.612170 3 C -0.157134 4 C -0.164355 5 C 0.611725 6 O -0.403932 7 O -0.424895 8 H 0.199406 9 H 0.186392 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.459376 2 C 0.612170 3 C 0.042272 4 C 0.022037 5 C 0.611725 6 O -0.403932 7 O -0.424895 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.784181 2 C 1.023571 3 C -0.073694 4 C -0.097736 5 C 1.046554 6 O -0.624028 7 O -0.663347 8 H 0.091667 9 H 0.081194 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.784181 2 C 1.023571 3 C 0.017973 4 C -0.016542 5 C 1.046554 6 O -0.624028 7 O -0.663347 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3422 Y= -4.0718 Z= -0.0001 Tot= 4.0862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9584 YY= -35.6252 ZZ= -36.7065 XY= -0.0130 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1951 YY= 4.1382 ZZ= 3.0569 XY= -0.0130 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9874 YYY= -4.4530 ZZZ= 0.0001 XYY= 0.5369 XXY= -11.1328 XXZ= -0.0002 XZZ= 0.1601 YZZ= 4.2869 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7736 YYYY= -199.1638 ZZZZ= -31.0832 XXXY= 0.5529 XXXZ= -0.0001 YYYX= -0.5791 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -108.4895 XXZZ= -80.8928 YYZZ= -43.5467 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0282 N-N= 2.743629235788D+02 E-N=-1.436269921258D+03 KE= 3.759866242422D+02 Exact polarizability: 71.237 0.114 41.296 0.000 0.000 19.918 Approx polarizability: 142.013 0.350 60.002 0.001 0.000 29.984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002547614 -0.000030716 -0.000002078 2 6 0.003279241 0.000299626 0.000014379 3 6 -0.000042376 -0.000438820 -0.000005293 4 6 -0.000080852 0.000490772 0.000002642 5 6 0.003157108 -0.000268025 -0.000007109 6 8 -0.002022041 -0.000666765 -0.000005349 7 8 -0.002021048 0.000609683 0.000002447 8 1 0.000157627 0.000054413 -0.000000402 9 1 0.000119955 -0.000050168 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279241 RMS 0.001168253 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3629235653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 274.3629235653 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -379.292645853 A.U. after 9 cycles Convg = 0.4507D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22841 -19.18070 -19.18069 -10.35440 -10.35438 Alpha occ. eigenvalues -- -10.25544 -10.25457 -1.15292 -1.09008 -1.05212 Alpha occ. eigenvalues -- -0.85601 -0.70870 -0.64206 -0.60389 -0.52249 Alpha occ. eigenvalues -- -0.50838 -0.48693 -0.47130 -0.45096 -0.42666 Alpha occ. eigenvalues -- -0.42054 -0.34705 -0.32973 -0.32690 -0.29946 Alpha virt. eigenvalues -- -0.11580 0.02397 0.05264 0.09564 0.12804 Alpha virt. eigenvalues -- 0.14215 0.18574 0.21289 0.27811 0.29744 Alpha virt. eigenvalues -- 0.39124 0.39532 0.46876 0.48459 0.49145 Alpha virt. eigenvalues -- 0.55663 0.56036 0.58410 0.59963 0.62365 Alpha virt. eigenvalues -- 0.64082 0.64844 0.74363 0.75699 0.80278 Alpha virt. eigenvalues -- 0.80995 0.85017 0.89902 0.92461 0.95044 Alpha virt. eigenvalues -- 0.96306 0.99125 1.01844 1.02352 1.07527 Alpha virt. eigenvalues -- 1.12223 1.12680 1.29071 1.31626 1.34430 Alpha virt. eigenvalues -- 1.35719 1.41053 1.46697 1.49179 1.50490 Alpha virt. eigenvalues -- 1.59413 1.70076 1.73207 1.73899 1.76493 Alpha virt. eigenvalues -- 1.76934 1.77787 1.78233 1.79984 1.90682 Alpha virt. eigenvalues -- 1.92718 1.97099 2.04007 2.05412 2.10401 Alpha virt. eigenvalues -- 2.22305 2.24939 2.28107 2.30637 2.49492 Alpha virt. eigenvalues -- 2.50532 2.59192 2.61193 2.61830 2.66418 Alpha virt. eigenvalues -- 2.73670 2.79891 2.90910 2.95289 3.00395 Alpha virt. eigenvalues -- 3.12268 3.20128 3.93482 3.97187 4.07939 Alpha virt. eigenvalues -- 4.31352 4.33625 4.42585 4.78287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.323688 0.227946 -0.097119 -0.097119 0.227946 -0.062679 2 C 0.227946 4.304178 0.339500 -0.027750 -0.038723 0.608485 3 C -0.097119 0.339500 5.217230 0.463319 -0.027750 -0.069601 4 C -0.097119 -0.027750 0.463319 5.217230 0.339500 0.004273 5 C 0.227946 -0.038723 -0.027750 0.339500 4.304178 -0.000144 6 O -0.062679 0.608485 -0.069601 0.004273 -0.000144 7.937855 7 O -0.062679 -0.000144 0.004273 -0.069601 0.608485 -0.000026 8 H 0.002314 -0.027461 0.359068 -0.028624 0.004064 -0.000154 9 H 0.002314 0.004064 -0.028624 0.359068 -0.027461 -0.000036 7 8 9 1 O -0.062679 0.002314 0.002314 2 C -0.000144 -0.027461 0.004064 3 C 0.004273 0.359068 -0.028624 4 C -0.069601 -0.028624 0.359068 5 C 0.608485 0.004064 -0.027461 6 O -0.000026 -0.000154 -0.000036 7 O 7.937855 -0.000036 -0.000154 8 H -0.000036 0.491948 -0.001787 9 H -0.000154 -0.001787 0.491948 Mulliken atomic charges: 1 1 O -0.464610 2 C 0.609905 3 C -0.160295 4 C -0.160295 5 C 0.609905 6 O -0.417973 7 O -0.417972 8 H 0.200668 9 H 0.200668 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.464610 2 C 0.609905 3 C 0.040372 4 C 0.040373 5 C 0.609905 6 O -0.417973 7 O -0.417972 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.790102 2 C 1.040528 3 C -0.087465 4 C -0.087465 5 C 1.040528 6 O -0.650914 7 O -0.650914 8 H 0.092902 9 H 0.092902 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.790102 2 C 1.040528 3 C 0.005437 4 C 0.005437 5 C 1.040528 6 O -0.650914 7 O -0.650914 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.2702 Z= -0.0001 Tot= 4.2702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0444 YY= -35.4395 ZZ= -36.6987 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3169 YY= 4.2880 ZZ= 3.0288 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.3483 ZZZ= 0.0001 XYY= 0.0000 XXY= -11.6108 XXZ= -0.0002 XZZ= 0.0000 YZZ= 4.2008 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -548.6257 YYYY= -197.5190 ZZZZ= -31.0632 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -108.2206 XXZZ= -80.9288 YYZZ= -43.4542 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743629235653D+02 E-N=-1.436309051027D+03 KE= 3.759894017020D+02 Exact polarizability: 71.126 0.000 41.174 0.000 0.000 19.917 Approx polarizability: 141.630 0.000 59.832 0.001 0.000 29.984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000015 0.001495692 -0.000002128 2 6 -0.000081379 -0.001893789 0.000014401 3 6 0.000335729 0.000264149 -0.000005318 4 6 -0.000335723 0.000264054 0.000002642 5 6 0.000081283 -0.001893427 -0.000007086 6 8 0.000205513 0.000963914 -0.000005303 7 8 -0.000205466 0.000963770 0.000002448 8 1 -0.000048413 -0.000082220 -0.000000412 9 1 0.000048471 -0.000082144 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893789 RMS 0.000659622 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3629235653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 274.3629235653 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -379.286590964 A.U. after 9 cycles Convg = 0.4588D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22748 -19.18044 -19.18044 -10.35470 -10.35468 Alpha occ. eigenvalues -- -10.26108 -10.26021 -1.15218 -1.08959 -1.05158 Alpha occ. eigenvalues -- -0.86041 -0.71082 -0.64372 -0.60822 -0.52588 Alpha occ. eigenvalues -- -0.50816 -0.48966 -0.47256 -0.45274 -0.42624 Alpha occ. eigenvalues -- -0.41967 -0.34722 -0.33278 -0.32657 -0.29909 Alpha virt. eigenvalues -- -0.11849 0.02357 0.04944 0.08383 0.11619 Alpha virt. eigenvalues -- 0.14082 0.18248 0.20978 0.27825 0.29487 Alpha virt. eigenvalues -- 0.38795 0.39330 0.46631 0.47642 0.49272 Alpha virt. eigenvalues -- 0.55189 0.55765 0.58124 0.59792 0.62315 Alpha virt. eigenvalues -- 0.63698 0.64865 0.74248 0.75784 0.79341 Alpha virt. eigenvalues -- 0.80203 0.84770 0.89528 0.92658 0.95230 Alpha virt. eigenvalues -- 0.96282 0.99280 1.02008 1.02145 1.07431 Alpha virt. eigenvalues -- 1.11984 1.12861 1.29013 1.31517 1.34103 Alpha virt. eigenvalues -- 1.35415 1.40998 1.46539 1.49177 1.50479 Alpha virt. eigenvalues -- 1.59317 1.70013 1.73201 1.73963 1.76564 Alpha virt. eigenvalues -- 1.76993 1.77884 1.78269 1.79917 1.90334 Alpha virt. eigenvalues -- 1.92711 1.97032 2.03781 2.05289 2.09988 Alpha virt. eigenvalues -- 2.22325 2.24530 2.27853 2.30392 2.49363 Alpha virt. eigenvalues -- 2.50481 2.59192 2.60864 2.61951 2.66461 Alpha virt. eigenvalues -- 2.73432 2.79861 2.90765 2.95349 3.00271 Alpha virt. eigenvalues -- 3.12336 3.20089 3.93498 3.97108 4.07599 Alpha virt. eigenvalues -- 4.31409 4.33207 4.42547 4.78293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.309966 0.230035 -0.097230 -0.097230 0.230035 -0.063107 2 C 0.230035 4.301448 0.334696 -0.028645 -0.037401 0.608758 3 C -0.097230 0.334696 5.225670 0.465599 -0.028645 -0.069089 4 C -0.097230 -0.028645 0.465599 5.225670 0.334696 0.004087 5 C 0.230035 -0.037401 -0.028645 0.334696 4.301449 -0.000078 6 O -0.063107 0.608758 -0.069089 0.004087 -0.000078 7.930287 7 O -0.063107 -0.000078 0.004087 -0.069089 0.608758 -0.000026 8 H 0.002408 -0.027056 0.356813 -0.030723 0.004220 0.000069 9 H 0.002408 0.004220 -0.030723 0.356813 -0.027056 -0.000037 7 8 9 1 O -0.063107 0.002408 0.002408 2 C -0.000078 -0.027056 0.004220 3 C 0.004087 0.356813 -0.030723 4 C -0.069089 -0.030723 0.356813 5 C 0.608758 0.004220 -0.027056 6 O -0.000026 0.000069 -0.000037 7 O 7.930287 -0.000037 0.000069 8 H -0.000037 0.511161 -0.001961 9 H 0.000069 -0.001961 0.511161 Mulliken atomic charges: 1 1 O -0.454177 2 C 0.614024 3 C -0.161179 4 C -0.161179 5 C 0.614024 6 O -0.410863 7 O -0.410863 8 H 0.185107 9 H 0.185107 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.454177 2 C 0.614024 3 C 0.023927 4 C 0.023928 5 C 0.614024 6 O -0.410863 7 O -0.410863 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.778397 2 C 1.029778 3 C -0.083970 4 C -0.083970 5 C 1.029778 6 O -0.636539 7 O -0.636539 8 H 0.079930 9 H 0.079930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.778397 2 C 1.029778 3 C -0.004040 4 C -0.004040 5 C 1.029778 6 O -0.636539 7 O -0.636539 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.7776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.8735 Z= -0.0001 Tot= 3.8735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8721 YY= -35.8122 ZZ= -36.7141 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0726 YY= 3.9873 ZZ= 3.0853 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.5546 ZZZ= 0.0001 XYY= 0.0000 XXY= -10.6544 XXZ= -0.0002 XZZ= 0.0000 YZZ= 4.3729 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -546.9138 YYYY= -200.8205 ZZZZ= -31.1026 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -108.7595 XXZZ= -80.8562 YYZZ= -43.6396 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743629235653D+02 E-N=-1.436230717509D+03 KE= 3.759839170379D+02 Exact polarizability: 71.355 0.000 41.418 0.000 0.000 19.918 Approx polarizability: 142.421 0.000 60.172 0.001 0.000 29.985 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000015 -0.001532759 -0.000002137 2 6 0.000240858 0.001951780 0.000014402 3 6 -0.000337129 -0.000233736 -0.000005281 4 6 0.000337134 -0.000233831 0.000002627 5 6 -0.000240953 0.001952142 -0.000007092 6 8 -0.000269684 -0.001025649 -0.000005325 7 8 0.000269731 -0.001025792 0.000002457 8 1 0.000081651 0.000073884 -0.000000409 9 1 -0.000081594 0.000073960 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952142 RMS 0.000685744 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3629235653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 274.3629235390 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -379.289580285 A.U. after 8 cycles Convg = 0.4102D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22794 -19.18056 -19.18056 -10.35455 -10.35453 Alpha occ. eigenvalues -- -10.25825 -10.25738 -1.15255 -1.08983 -1.05184 Alpha occ. eigenvalues -- -0.85820 -0.70973 -0.64290 -0.60604 -0.52412 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47198 -0.45193 -0.42644 Alpha occ. eigenvalues -- -0.42011 -0.34701 -0.33138 -0.32674 -0.29927 Alpha virt. eigenvalues -- -0.11713 0.02377 0.05103 0.08976 0.12216 Alpha virt. eigenvalues -- 0.14152 0.18411 0.21130 0.27818 0.29616 Alpha virt. eigenvalues -- 0.38958 0.39430 0.46746 0.48053 0.49216 Alpha virt. eigenvalues -- 0.55424 0.55904 0.58267 0.59878 0.62339 Alpha virt. eigenvalues -- 0.63888 0.64854 0.74308 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80602 0.84893 0.89713 0.92560 0.95139 Alpha virt. eigenvalues -- 0.96293 0.99204 1.01922 1.02258 1.07477 Alpha virt. eigenvalues -- 1.12099 1.12770 1.29042 1.31572 1.34268 Alpha virt. eigenvalues -- 1.35569 1.41025 1.46617 1.49176 1.50486 Alpha virt. eigenvalues -- 1.59366 1.70045 1.73205 1.73931 1.76529 Alpha virt. eigenvalues -- 1.76964 1.77836 1.78250 1.79951 1.90508 Alpha virt. eigenvalues -- 1.92714 1.97065 2.03894 2.05351 2.10195 Alpha virt. eigenvalues -- 2.22315 2.24735 2.27980 2.30514 2.49427 Alpha virt. eigenvalues -- 2.50508 2.59192 2.61029 2.61890 2.66439 Alpha virt. eigenvalues -- 2.73551 2.79876 2.90839 2.95319 3.00331 Alpha virt. eigenvalues -- 3.12302 3.20108 3.93492 3.97148 4.07768 Alpha virt. eigenvalues -- 4.31381 4.33416 4.42566 4.78290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316816 0.228994 -0.097177 -0.097177 0.228994 -0.062888 2 C 0.228994 4.302770 0.337159 -0.028195 -0.038056 0.608602 3 C -0.097177 0.337159 5.221385 0.464414 -0.028195 -0.069346 4 C -0.097177 -0.028195 0.464414 5.221384 0.337159 0.004181 5 C 0.228994 -0.038056 -0.028195 0.337159 4.302772 -0.000111 6 O -0.062888 0.608602 -0.069346 0.004181 -0.000111 7.934088 7 O -0.062888 -0.000111 0.004181 -0.069346 0.608601 -0.000026 8 H 0.002360 -0.027266 0.358015 -0.029657 0.004140 -0.000044 9 H 0.002360 0.004140 -0.029657 0.358015 -0.027266 -0.000037 7 8 9 1 O -0.062888 0.002360 0.002360 2 C -0.000111 -0.027266 0.004140 3 C 0.004181 0.358015 -0.029657 4 C -0.069346 -0.029657 0.358015 5 C 0.608601 0.004140 -0.027266 6 O -0.000026 -0.000044 -0.000037 7 O 7.934088 -0.000037 -0.000044 8 H -0.000037 0.501426 -0.001871 9 H -0.000044 -0.001871 0.501426 Mulliken atomic charges: 1 1 O -0.459396 2 C 0.611963 3 C -0.160780 4 C -0.160779 5 C 0.611962 6 O -0.414420 7 O -0.414419 8 H 0.192934 9 H 0.192934 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.459396 2 C 0.611963 3 C 0.032154 4 C 0.032155 5 C 0.611962 6 O -0.414420 7 O -0.414419 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.784304 2 C 1.035202 3 C -0.085761 4 C -0.085761 5 C 1.035201 6 O -0.643743 7 O -0.643742 8 H 0.086455 9 H 0.086455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.784304 2 C 1.035202 3 C 0.000694 4 C 0.000693 5 C 1.035201 6 O -0.643743 7 O -0.643742 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0721 Z= -0.0957 Tot= 4.0732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9579 YY= -35.6249 ZZ= -36.7065 XY= 0.0000 XZ= -0.0002 YZ= 0.0191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1948 YY= 4.1382 ZZ= 3.0566 XY= 0.0000 XZ= -0.0002 YZ= 0.0191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4547 ZZZ= -0.1063 XYY= 0.0000 XXY= -11.1340 XXZ= -0.2125 XZZ= 0.0000 YZZ= 4.2868 YYZ= -0.1165 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7681 YYYY= -199.1588 ZZZZ= -31.0831 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.1033 ZZZX= 0.0001 ZZZY= 0.0267 XXYY= -108.4864 XXZZ= -80.8925 YYZZ= -43.5466 XXYZ= -0.0425 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743629235390D+02 E-N=-1.436269965669D+03 KE= 3.759866301496D+02 Exact polarizability: 71.237 0.000 41.292 0.000 0.000 19.918 Approx polarizability: 142.012 0.000 59.993 0.001 -0.011 29.985 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000016 -0.000030681 0.000382280 2 6 0.000080243 0.000033580 -0.000713260 3 6 -0.000001921 0.000013764 0.000170258 4 6 0.000001927 0.000013663 0.000178193 5 6 -0.000080316 0.000033952 -0.000734751 6 8 -0.000035281 -0.000037516 0.000627795 7 8 0.000035305 -0.000037658 0.000635561 8 1 0.000011862 0.000005409 -0.000273623 9 1 -0.000011804 0.000005487 -0.000272454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734751 RMS 0.000287054 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3629235653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 274.3629235916 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -379.289580202 A.U. after 8 cycles Convg = 0.4125D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22794 -19.18056 -19.18056 -10.35455 -10.35453 Alpha occ. eigenvalues -- -10.25825 -10.25738 -1.15255 -1.08983 -1.05184 Alpha occ. eigenvalues -- -0.85820 -0.70973 -0.64290 -0.60604 -0.52412 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47198 -0.45193 -0.42644 Alpha occ. eigenvalues -- -0.42011 -0.34701 -0.33138 -0.32674 -0.29927 Alpha virt. eigenvalues -- -0.11713 0.02377 0.05103 0.08976 0.12216 Alpha virt. eigenvalues -- 0.14152 0.18411 0.21130 0.27818 0.29616 Alpha virt. eigenvalues -- 0.38958 0.39430 0.46746 0.48053 0.49216 Alpha virt. eigenvalues -- 0.55424 0.55904 0.58267 0.59878 0.62339 Alpha virt. eigenvalues -- 0.63888 0.64854 0.74308 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80602 0.84893 0.89713 0.92560 0.95139 Alpha virt. eigenvalues -- 0.96293 0.99204 1.01922 1.02258 1.07477 Alpha virt. eigenvalues -- 1.12099 1.12770 1.29042 1.31572 1.34268 Alpha virt. eigenvalues -- 1.35569 1.41025 1.46617 1.49176 1.50486 Alpha virt. eigenvalues -- 1.59366 1.70045 1.73205 1.73931 1.76529 Alpha virt. eigenvalues -- 1.76964 1.77836 1.78250 1.79951 1.90508 Alpha virt. eigenvalues -- 1.92714 1.97065 2.03894 2.05351 2.10195 Alpha virt. eigenvalues -- 2.22315 2.24735 2.27980 2.30514 2.49427 Alpha virt. eigenvalues -- 2.50508 2.59192 2.61029 2.61890 2.66439 Alpha virt. eigenvalues -- 2.73551 2.79876 2.90839 2.95319 3.00331 Alpha virt. eigenvalues -- 3.12302 3.20108 3.93492 3.97148 4.07768 Alpha virt. eigenvalues -- 4.31381 4.33416 4.42566 4.78290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316816 0.228994 -0.097177 -0.097177 0.228994 -0.062888 2 C 0.228994 4.302773 0.337158 -0.028195 -0.038056 0.608601 3 C -0.097177 0.337158 5.221384 0.464414 -0.028195 -0.069346 4 C -0.097177 -0.028195 0.464414 5.221385 0.337159 0.004181 5 C 0.228994 -0.038056 -0.028195 0.337159 4.302771 -0.000111 6 O -0.062888 0.608601 -0.069346 0.004181 -0.000111 7.934088 7 O -0.062888 -0.000111 0.004181 -0.069345 0.608602 -0.000026 8 H 0.002360 -0.027266 0.358015 -0.029657 0.004140 -0.000044 9 H 0.002360 0.004140 -0.029657 0.358015 -0.027266 -0.000037 7 8 9 1 O -0.062888 0.002360 0.002360 2 C -0.000111 -0.027266 0.004140 3 C 0.004181 0.358015 -0.029657 4 C -0.069345 -0.029657 0.358015 5 C 0.608602 0.004140 -0.027266 6 O -0.000026 -0.000044 -0.000037 7 O 7.934088 -0.000037 -0.000044 8 H -0.000037 0.501426 -0.001871 9 H -0.000044 -0.001871 0.501426 Mulliken atomic charges: 1 1 O -0.459395 2 C 0.611961 3 C -0.160779 4 C -0.160780 5 C 0.611963 6 O -0.414419 7 O -0.414419 8 H 0.192934 9 H 0.192934 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.459395 2 C 0.611961 3 C 0.032155 4 C 0.032155 5 C 0.611963 6 O -0.414419 7 O -0.414419 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.784304 2 C 1.035200 3 C -0.085761 4 C -0.085762 5 C 1.035201 6 O -0.643742 7 O -0.643743 8 H 0.086455 9 H 0.086455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.784304 2 C 1.035200 3 C 0.000694 4 C 0.000693 5 C 1.035201 6 O -0.643742 7 O -0.643743 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0721 Z= 0.0956 Tot= 4.0732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9579 YY= -35.6249 ZZ= -36.7065 XY= 0.0000 XZ= -0.0002 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1948 YY= 4.1382 ZZ= 3.0566 XY= 0.0000 XZ= -0.0002 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4547 ZZZ= 0.1064 XYY= 0.0000 XXY= -11.1340 XXZ= 0.2121 XZZ= 0.0000 YZZ= 4.2868 YYZ= 0.1166 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7681 YYYY= -199.1588 ZZZZ= -31.0831 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.1035 ZZZX= 0.0001 ZZZY= -0.0267 XXYY= -108.4864 XXZZ= -80.8925 YYZZ= -43.5466 XXYZ= 0.0422 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743629235916D+02 E-N=-1.436269966131D+03 KE= 3.759866303596D+02 Exact polarizability: 71.237 0.000 41.292 0.000 0.000 19.918 Approx polarizability: 142.012 0.000 59.993 0.001 0.011 29.985 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000014 -0.000030664 -0.000386546 2 6 0.000080225 0.000033582 0.000742062 3 6 -0.000001916 0.000013752 -0.000180857 4 6 0.000001921 0.000013664 -0.000172924 5 6 -0.000080343 0.000033935 0.000720572 6 8 -0.000035251 -0.000037513 -0.000638423 7 8 0.000035321 -0.000037658 -0.000630657 8 1 0.000011861 0.000005414 0.000272801 9 1 -0.000011803 0.000005488 0.000273970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742062 RMS 0.000289242 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 8.6570055877D-05 Isotropic polarizability= 44.15 Bohr**3. 1 2 3 1 0.712373D+02 2 -0.548564D-05 0.412934D+02 3 0.271232D-03 0.175857D-04 0.199179D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.8350076924D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.3554164472D-03 Max difference in off-diagonal hyperpolarizabilities= 1.0057408098D-04 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.438212D-04 K= 2 block: 1 2 1 -0.605606D+02 2 -0.680297D-04 -0.645961D+02 K= 3 block: 1 2 3 1 -0.636026D-03 2 -0.263477D-03 -0.465212D-03 3 0.000000D+00 -0.241024D+00 -0.760539D-03 Full mass-weighted force constant matrix: Low frequencies --- -9.7273 -7.3666 0.0008 0.0010 0.0014 11.6075 Low frequencies --- 167.8584 263.9715 400.4091 Diagonal vibrational polarizability: 11.2422099 5.5873768 5.4820991 Diagonal vibrational hyperpolarizability: -0.0000177 -39.0869649 -0.0021488 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 167.8582 263.9715 400.4091 Red. masses -- 15.3950 4.1722 12.9166 Frc consts -- 0.2556 0.1713 1.2201 IR Inten -- 3.0235 0.0000 10.6148 Raman Activ -- 0.0053 2.4633 1.8315 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.35 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.13 0.02 0.13 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.32 -0.02 0.24 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.32 0.02 0.24 0.00 5 6 0.00 0.00 0.11 0.00 0.00 -0.13 -0.02 0.13 0.00 6 8 0.00 0.00 -0.48 0.00 0.00 -0.14 0.25 -0.47 0.00 7 8 0.00 0.00 -0.48 0.00 0.00 0.14 -0.25 -0.47 0.00 8 1 0.00 0.00 -0.12 0.00 0.00 0.60 0.04 0.29 0.00 9 1 0.00 0.00 -0.12 0.00 0.00 -0.60 -0.04 0.29 0.00 4 5 6 A A A Frequencies -- 558.2875 636.4140 639.8220 Red. masses -- 4.7673 10.6707 2.5026 Frc consts -- 0.8755 2.5464 0.6036 IR Inten -- 2.3513 0.5097 0.7789 Raman Activ -- 0.4972 8.3392 1.2096 Depolar (P) -- 0.7500 0.2225 0.7500 Depolar (U) -- 0.8571 0.3640 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 -0.15 2 6 0.13 -0.13 0.00 0.38 -0.02 0.00 0.00 0.00 0.22 3 6 -0.16 -0.17 0.00 0.03 0.03 0.00 0.00 0.00 0.01 4 6 -0.16 0.17 0.00 -0.03 0.03 0.00 0.00 0.00 0.01 5 6 0.13 0.13 0.00 -0.38 -0.02 0.00 0.00 0.00 0.22 6 8 -0.02 0.23 0.00 0.40 0.13 0.00 0.00 0.00 -0.06 7 8 -0.02 -0.23 0.00 -0.40 0.13 0.00 0.00 0.00 -0.06 8 1 -0.43 -0.40 0.00 -0.28 -0.24 0.00 0.00 0.00 -0.66 9 1 -0.43 0.40 0.00 0.28 -0.24 0.00 0.00 0.00 -0.66 7 8 9 A A A Frequencies -- 702.9717 762.0867 853.5088 Red. masses -- 8.8099 8.2995 1.8581 Frc consts -- 2.5650 2.8400 0.7975 IR Inten -- 34.8066 0.0000 68.8434 Raman Activ -- 0.2952 4.2105 2.9158 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 2 6 -0.03 -0.33 0.00 0.00 0.00 0.51 0.00 0.00 -0.14 3 6 0.35 -0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.12 4 6 0.35 0.22 0.00 0.00 0.00 0.21 0.00 0.00 0.12 5 6 -0.03 0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.14 6 8 -0.21 -0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.03 7 8 -0.21 0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.03 8 1 0.32 -0.25 0.00 0.00 0.00 -0.42 0.00 0.00 -0.68 9 1 0.32 0.25 0.00 0.00 0.00 0.42 0.00 0.00 -0.68 10 11 12 A A A Frequencies -- 876.9290 911.5092 977.5383 Red. masses -- 9.4418 9.0474 1.2858 Frc consts -- 4.2779 4.4289 0.7239 IR Inten -- 6.0611 112.8037 0.0000 Raman Activ -- 7.7114 0.4661 0.1409 Depolar (P) -- 0.3462 0.7500 0.7500 Depolar (U) -- 0.5144 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.44 0.00 0.01 0.12 0.00 0.00 0.00 0.11 4 6 -0.01 -0.44 0.00 0.01 -0.12 0.00 0.00 0.00 -0.11 5 6 -0.07 0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 6 8 0.10 0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 7 8 -0.10 0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 8 1 0.12 -0.39 0.00 0.29 0.36 0.00 0.00 0.00 -0.70 9 1 -0.12 -0.39 0.00 0.29 -0.36 0.00 0.00 0.00 0.70 13 14 15 A A A Frequencies -- 1065.4454 1086.0353 1277.8204 Red. masses -- 3.2590 1.1619 6.9532 Frc consts -- 2.1797 0.8075 6.6892 IR Inten -- 48.3396 22.2446 158.5359 Raman Activ -- 5.5617 14.7074 7.4446 Depolar (P) -- 0.7500 0.5435 0.2323 Depolar (U) -- 0.8571 0.7043 0.3770 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 2 6 -0.11 0.22 0.00 -0.01 0.03 0.00 -0.16 0.41 0.00 3 6 0.09 -0.17 0.00 0.04 -0.04 0.00 -0.04 -0.13 0.00 4 6 0.09 0.17 0.00 -0.04 -0.04 0.00 0.04 -0.13 0.00 5 6 -0.11 -0.22 0.00 0.01 0.03 0.00 0.16 0.41 0.00 6 8 0.01 -0.03 0.00 0.03 0.00 0.00 0.05 -0.06 0.00 7 8 0.01 0.03 0.00 -0.03 0.00 0.00 -0.05 -0.06 0.00 8 1 -0.33 -0.54 0.00 0.58 0.40 0.00 -0.32 -0.37 0.00 9 1 -0.33 0.54 0.00 -0.58 0.40 0.00 0.32 -0.37 0.00 16 17 18 A A A Frequencies -- 1341.6037 1665.9990 1866.8484 Red. masses -- 1.7672 6.6306 12.8609 Frc consts -- 1.8741 10.8430 26.4082 IR Inten -- 2.5799 2.9090 557.5380 Raman Activ -- 3.5784 31.5058 31.9231 Depolar (P) -- 0.7500 0.1427 0.7500 Depolar (U) -- 0.8571 0.2497 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.04 0.00 0.00 0.03 0.00 0.51 0.27 0.00 3 6 0.07 0.16 0.00 0.50 0.04 0.00 -0.05 -0.03 0.00 4 6 0.07 -0.16 0.00 -0.50 0.04 0.00 -0.05 0.03 0.00 5 6 0.02 0.04 0.00 0.00 0.03 0.00 0.51 -0.27 0.00 6 8 -0.03 -0.01 0.00 -0.03 -0.03 0.00 -0.35 -0.15 0.00 7 8 -0.03 0.01 0.00 0.03 -0.03 0.00 -0.35 0.15 0.00 8 1 -0.58 -0.36 0.00 -0.01 -0.49 0.00 0.10 0.07 0.00 9 1 -0.58 0.36 0.00 0.01 -0.49 0.00 0.10 -0.07 0.00 19 20 21 A A A Frequencies -- 1928.7485 3264.1380 3283.9224 Red. masses -- 12.6086 1.0895 1.1088 Frc consts -- 27.6355 6.8392 7.0449 IR Inten -- 56.7669 0.1185 0.1648 Raman Activ -- 87.0856 67.5746 108.7416 Depolar (P) -- 0.2295 0.7500 0.1126 Depolar (U) -- 0.3733 0.8571 0.2025 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.03 0.00 0.04 -0.05 0.00 -0.05 0.05 0.00 4 6 0.04 -0.03 0.00 0.04 0.05 0.00 0.05 0.05 0.00 5 6 -0.54 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.33 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.33 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 0.07 0.00 -0.45 0.54 0.00 0.45 -0.54 0.00 9 1 -0.12 0.07 0.00 -0.45 -0.54 0.00 -0.45 -0.54 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 263.74020 737.375641001.11584 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32841 0.11746 0.08652 Rotational constants (GHZ): 6.84287 2.44752 1.80273 Zero-point vibrational energy 146733.1 (Joules/Mol) 35.07006 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.51 379.80 576.10 803.25 915.66 (Kelvin) 920.56 1011.42 1096.47 1228.01 1261.70 1311.46 1406.46 1532.94 1562.56 1838.50 1930.27 2397.00 2685.98 2775.04 4696.36 4724.83 Zero-point correction= 0.055888 (Hartree/Particle) Thermal correction to Energy= 0.061071 Thermal correction to Enthalpy= 0.062016 Thermal correction to Gibbs Free Energy= 0.026815 Sum of electronic and zero-point Energies= -379.233657 Sum of electronic and thermal Energies= -379.228473 Sum of electronic and thermal Enthalpies= -379.227529 Sum of electronic and thermal Free Energies= -379.262730 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.323 18.571 74.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.545 12.609 7.661 Vibration 1 0.625 1.882 2.459 Vibration 2 0.671 1.739 1.635 Vibration 3 0.766 1.469 0.961 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.463503D-12 -12.333948 -28.399964 Total V=0 0.235808D+14 13.372558 30.791453 Vib (Bot) 0.769545D-25 -25.113766 -57.826583 Vib (Bot) 1 0.120141D+01 0.079690 0.183494 Vib (Bot) 2 0.734360D+00 -0.134091 -0.308756 Vib (Bot) 3 0.445002D+00 -0.351638 -0.809676 Vib (Bot) 4 0.278856D+00 -0.554621 -1.277062 Vib (V=0) 0.391508D+01 0.592740 1.364835 Vib (V=0) 1 0.180130D+01 0.255586 0.588508 Vib (V=0) 2 0.138842D+01 0.142520 0.328164 Vib (V=0) 3 0.116935D+01 0.067944 0.156447 Vib (V=0) 4 0.107250D+01 0.030399 0.069996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157951D+06 5.198521 11.970037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000025537 0.000002139 0.000018162 2 6 -0.000074562 -0.000014346 0.000046668 3 6 -0.000010105 0.000005296 -0.000010229 4 6 -0.000012895 -0.000002636 -0.000006144 5 6 0.000019460 0.000007021 -0.000086012 6 8 0.000052501 0.000005293 -0.000007570 7 8 0.000010114 -0.000002417 0.000052209 8 1 -0.000011550 0.000000418 0.000005687 9 1 0.000001500 -0.000000768 -0.000012771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086012 RMS 0.000029319 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000026( 1) 0.000002( 10) 0.000018( 19) 2 C -0.000075( 2) -0.000014( 11) 0.000047( 20) 3 C -0.000010( 3) 0.000005( 12) -0.000010( 21) 4 C -0.000013( 4) -0.000003( 13) -0.000006( 22) 5 C 0.000019( 5) 0.000007( 14) -0.000086( 23) 6 O 0.000053( 6) 0.000005( 15) -0.000008( 24) 7 O 0.000010( 7) -0.000002( 16) 0.000052( 25) 8 H -0.000012( 8) 0.000000( 17) 0.000006( 26) 9 H 0.000001( 9) -0.000001( 18) -0.000013( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000086012 RMS 0.000029319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01062 0.01644 0.04383 0.04616 0.04720 Eigenvalues --- 0.08812 0.12499 0.14610 0.22906 0.25160 Eigenvalues --- 0.25906 0.26354 0.27960 0.45815 0.49644 Eigenvalues --- 0.64097 0.80505 0.99473 1.50978 1.77651 Eigenvalues --- 1.87959 Angle between quadratic step and forces= 66.20 degrees. Linear search not attempted -- first point. TrRot= 0.000029 0.000000 0.000021 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.49612 0.00003 0.00000 -0.00001 0.00002 -1.49610 Y1 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 Z1 -1.06528 0.00002 0.00000 -0.00001 0.00001 -1.06526 X2 -1.48508 -0.00007 0.00000 -0.00008 -0.00005 -1.48513 Y2 0.00166 -0.00001 0.00000 -0.00006 -0.00006 0.00160 Z2 1.56834 0.00005 0.00000 0.00006 0.00008 1.56841 X3 1.20508 -0.00001 0.00000 -0.00008 -0.00005 1.20503 Y3 0.00141 0.00001 0.00000 0.00000 0.00000 0.00141 Z3 2.40723 -0.00001 0.00000 -0.00005 -0.00003 2.40720 X4 2.66901 -0.00001 0.00000 -0.00007 -0.00004 2.66897 Y4 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Z4 0.35123 -0.00001 0.00000 -0.00006 -0.00004 0.35119 X5 0.99618 0.00002 0.00000 0.00002 0.00005 0.99624 Y5 -0.00174 0.00001 0.00000 0.00003 0.00003 -0.00171 Z5 -1.91644 -0.00009 0.00000 -0.00010 -0.00008 -1.91652 X6 -3.38473 0.00005 0.00000 0.00009 0.00012 -3.38461 Y6 0.00303 0.00001 0.00000 0.00004 0.00004 0.00308 Z6 2.79915 -0.00001 0.00000 0.00021 0.00023 2.79938 X7 1.53778 0.00001 0.00000 0.00023 0.00026 1.53804 Y7 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 Z7 -4.11422 0.00005 0.00000 0.00002 0.00004 -4.11419 X8 1.72518 -0.00001 0.00000 -0.00028 -0.00025 1.72492 Y8 0.00271 0.00000 0.00000 0.00001 0.00001 0.00271 Z8 4.38511 0.00001 0.00000 0.00001 0.00003 4.38514 X9 4.70820 0.00000 0.00000 -0.00008 -0.00005 4.70815 Y9 -0.00127 0.00000 0.00000 0.00001 0.00000 -0.00127 Z9 0.19563 -0.00001 0.00000 -0.00027 -0.00025 0.19538 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.709639D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H2O3|PCUSER|14-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Maleic anhydride||0,1|O,-0.791713 916,-0.0001734034,-0.5637216131|C,-0.7858679271,0.0008800483,0.8299275 737|C,0.637701037,0.000747965,1.2738529541|C,1.4123814132,-0.000283982 ,0.1858603155|C,0.5271566534,-0.0009183446,-1.0141372581|O,-1.79112112 28,0.001605447,1.4812449317|O,0.8137573624,-0.0018455723,-2.1771540543 |H,0.9129252458,0.0014326566,2.3204977612|H,2.491471293,-0.0006711845, 0.1035235401||Version=x86-Win32-G03RevB.04|State=1-A|HF=-379.2895447|R MSD=9.957e-009|RMSF=2.932e-005|Dipole=1.3050699,0.0003174,0.9292442|Di poleDeriv=-0.9852787,0.0004287,0.2583654,0.0004381,-0.2034173,-0.00080 92,0.2583654,-0.000784,-1.1641739,1.3594238,-0.0005893,-0.3949941,-0.0 005396,0.3850435,0.0008461,-0.3298416,0.0008256,1.3611641,-0.2987005,0 .0001011,0.0565034,0.0000634,-0.0928968,0.0001529,-0.011471,0.0001677, 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 23:25:39 2010.