Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1320. 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 15-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; ------------- 1,3-Dioxolane ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.93806 -0.32105 -0.70851 C -0.93056 -0.1971 0.69488 O 0.41295 -0.3201 1.10101 C 1.17145 0.34956 0.09596 C 0.23991 0.35058 -1.15016 H -1.51509 -1.01047 1.1317 H -1.3433 0.78299 1.00251 H 2.10074 -0.20726 -0.05358 H 1.41875 1.37398 0.40942 H 0.00832 1.37559 -1.4736 H 0.64667 -0.20389 -2.00048 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 -0.938057 -0.321050 -0.708511 2 6 0 -0.930558 -0.197104 0.694879 3 8 0 0.412946 -0.320098 1.101006 4 6 0 1.171454 0.349563 0.095964 5 6 0 0.239906 0.350581 -1.150165 6 1 0 -1.515092 -1.010466 1.131697 7 1 0 -1.343303 0.782992 1.002514 8 1 0 2.100737 -0.207259 -0.053580 9 1 0 1.418745 1.373976 0.409423 10 1 0 0.008321 1.375589 -1.473597 11 1 0 0.646669 -0.203894 -2.000479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408873 0.000000 3 O 2.258220 1.408925 0.000000 4 C 2.355194 2.252998 1.426146 0.000000 5 C 1.426093 2.252584 2.355318 1.555834 0.000000 6 H 2.048080 1.092725 2.048140 3.184329 3.184236 7 H 2.076233 1.107062 2.076276 2.708081 2.706946 8 H 3.110651 3.122346 2.048033 1.093609 2.230780 9 H 3.110853 2.840599 2.088015 1.099468 2.206652 10 H 2.087958 2.838511 3.109285 2.206610 1.099491 11 H 2.047989 3.122923 3.112449 2.230871 1.093588 6 7 8 9 10 6 H 0.000000 7 H 1.806292 0.000000 8 H 3.888990 3.735953 0.000000 9 H 3.848980 2.886162 1.783196 0.000000 10 H 3.847285 2.882565 2.983297 2.352671 0.000000 11 H 3.890282 3.735225 2.429968 2.982181 1.783217 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 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 -0.413361 1.128684 -0.200540 2 6 0 -1.163882 -0.000703 0.181724 3 8 0 -0.411831 -1.129535 -0.199362 4 6 0 0.947083 -0.777209 0.051854 5 6 0 0.945666 0.778624 0.052929 6 1 0 -2.114036 -0.001606 -0.357956 7 1 0 -1.340947 -0.000246 1.274534 8 1 0 1.561547 -1.213095 -0.740874 9 1 0 1.282536 -1.176028 1.019968 10 1 0 1.278316 1.176638 1.022367 11 1 0 1.560918 1.216871 -0.737855 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8540040 7.4597948 4.2560608 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.781138311990 2.132904265541 -0.378965756830 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 -0.781138311990 2.132904265541 -0.378965756830 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 -0.781138311990 2.132904265541 -0.378965756830 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.781138311990 2.132904265541 -0.378965756830 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.199418639001 -0.001328826351 0.343407808878 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 -2.199418639001 -0.001328826351 0.343407808878 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 -2.199418639001 -0.001328826351 0.343407808878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.199418639001 -0.001328826351 0.343407808878 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -0.778248395649 -2.134512397259 -0.376739894892 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 O3 Shell 10 SP 3 bf 32 - 35 -0.778248395649 -2.134512397259 -0.376739894892 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 O3 Shell 11 SP 1 bf 36 - 39 -0.778248395649 -2.134512397259 -0.376739894892 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -0.778248395649 -2.134512397259 -0.376739894892 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.789727816418 -1.468712007342 0.097989199591 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 1.789727816418 -1.468712007342 0.097989199591 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 1.789727816418 -1.468712007342 0.097989199591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.789727816418 -1.468712007342 0.097989199591 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.787049475854 1.471386956597 0.100020595050 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 1.787049475854 1.471386956597 0.100020595050 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 1.787049475854 1.471386956597 0.100020595050 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.787049475854 1.471386956597 0.100020595050 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.994948730428 -0.003034641558 -0.676439574173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -3.994948730428 -0.003034641558 -0.676439574173 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.534022783232 -0.000464373119 2.408519541100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.534022783232 -0.000464373119 2.408519541100 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.950896157023 -2.292417236492 -1.400049723657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.950896157023 -2.292417236492 -1.400049723657 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.423641779985 -2.222371310329 1.927460209336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.423641779985 -2.222371310329 1.927460209336 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.415667513452 2.223523450334 1.931992866941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.415667513452 2.223523450334 1.931992866941 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.949707804691 2.299552427489 -1.394343726887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.949707804691 2.299552427489 -1.394343726887 0.1612777588D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.8184160695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 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) 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) 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) = -268.343845769 A.U. after 12 cycles Convg = 0.6694D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 186 with in-core refinement. Isotropic polarizability for W= 0.000000 36.24 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15528 -19.15523 -10.27802 -10.24062 -10.24043 Alpha occ. eigenvalues -- -1.08892 -0.99434 -0.76555 -0.63569 -0.63108 Alpha occ. eigenvalues -- -0.52034 -0.50376 -0.46021 -0.45733 -0.40861 Alpha occ. eigenvalues -- -0.40312 -0.34013 -0.33877 -0.26885 -0.26134 Alpha virt. eigenvalues -- 0.08533 0.11526 0.12400 0.13320 0.14282 Alpha virt. eigenvalues -- 0.15525 0.17638 0.21673 0.22939 0.23506 Alpha virt. eigenvalues -- 0.29558 0.51060 0.53007 0.53360 0.54861 Alpha virt. eigenvalues -- 0.55654 0.55995 0.60744 0.74687 0.76595 Alpha virt. eigenvalues -- 0.80907 0.81519 0.83812 0.84272 0.86866 Alpha virt. eigenvalues -- 0.88946 0.91165 0.97924 1.00827 1.01901 Alpha virt. eigenvalues -- 1.09210 1.12711 1.21733 1.25031 1.37269 Alpha virt. eigenvalues -- 1.39633 1.42253 1.45842 1.67142 1.78186 Alpha virt. eigenvalues -- 1.80011 1.83126 1.83577 1.86040 1.97310 Alpha virt. eigenvalues -- 2.00762 2.01928 2.07054 2.09734 2.14808 Alpha virt. eigenvalues -- 2.24453 2.32095 2.32247 2.42370 2.46832 Alpha virt. eigenvalues -- 2.48039 2.53424 2.71944 2.71970 2.72283 Alpha virt. eigenvalues -- 2.88862 2.98501 3.89429 4.04303 4.16231 Alpha virt. eigenvalues -- 4.31312 4.45739 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15528 -19.15523 -10.27802 -10.24062 -10.24043 1 1 O 1S 0.99143 0.05083 -0.00011 -0.00004 0.00010 2 2S 0.02579 0.00140 -0.00014 0.00004 0.00020 3 2PX 0.00032 0.00002 0.00011 -0.00009 0.00007 4 2PY -0.00078 -0.00001 0.00004 -0.00004 0.00001 5 2PZ 0.00041 0.00004 -0.00001 0.00003 0.00001 6 3S 0.01266 0.00050 0.00194 0.00036 -0.00237 7 3PX 0.00015 -0.00013 -0.00061 0.00034 -0.00044 8 3PY -0.00040 -0.00012 0.00003 0.00062 0.00001 9 3PZ 0.00008 -0.00010 -0.00005 -0.00033 -0.00006 10 4XX -0.00818 -0.00040 -0.00030 -0.00041 0.00052 11 4YY -0.00817 -0.00046 -0.00052 -0.00002 0.00028 12 4ZZ -0.00812 -0.00038 -0.00004 0.00002 0.00004 13 4XY 0.00000 0.00001 -0.00023 0.00008 -0.00015 14 4XZ -0.00001 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0.00350 0.00137 81 2S -0.00082 0.00063 0.00016 0.00083 0.00029 82 9 H 1S -0.00099 0.00468 0.00032 0.00160 0.00172 83 2S -0.00183 0.00489 0.00006 0.00053 0.00038 84 10 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 85 2S -0.00020 0.00008 0.00000 0.00000 0.00029 86 11 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 87 2S -0.00017 0.00010 0.00005 -0.00002 0.00020 61 62 63 64 65 61 5 C 1S 2.05063 62 2S -0.01297 0.32212 63 2PX 0.00000 0.00000 0.32879 64 2PY 0.00000 0.00000 0.00000 0.40562 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.43508 66 3S -0.03161 0.22601 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06959 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09620 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09834 70 4XX -0.00126 -0.00278 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00405 0.00000 0.00000 0.00000 72 4ZZ -0.00145 0.00050 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00023 0.00069 0.00001 0.00001 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 -0.00037 -0.00042 -0.00002 0.00022 80 8 H 1S 0.00000 -0.00011 -0.00002 -0.00031 -0.00009 81 2S 0.00008 -0.00169 -0.00019 -0.00428 -0.00138 82 9 H 1S 0.00000 -0.00014 0.00000 -0.00041 -0.00012 83 2S 0.00015 -0.00268 0.00006 -0.00611 -0.00162 84 10 H 1S -0.00176 0.02947 0.00742 0.01302 0.07844 85 2S -0.00062 0.01046 0.00403 0.00844 0.05088 86 11 H 1S -0.00184 0.03146 0.02936 0.01610 0.05508 87 2S -0.00106 0.01640 0.01564 0.00961 0.03412 66 67 68 69 70 66 3S 0.28074 67 3PX 0.00000 0.05384 68 3PY 0.00000 0.00000 0.08143 69 3PZ 0.00000 0.00000 0.00000 0.07349 70 4XX -0.00339 0.00000 0.00000 0.00000 0.00276 71 4YY -0.00241 0.00000 0.00000 0.00000 -0.00028 72 4ZZ 0.00177 0.00000 0.00000 0.00000 -0.00030 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00021 0.00043 -0.00004 -0.00001 0.00000 77 2S 0.00214 0.00289 -0.00014 -0.00012 0.00001 78 7 H 1S -0.00031 0.00024 0.00006 -0.00037 0.00000 79 2S -0.00292 0.00030 0.00056 -0.00124 -0.00013 80 8 H 1S -0.00175 -0.00025 -0.00271 -0.00040 0.00000 81 2S -0.00367 -0.00006 -0.00669 -0.00184 0.00016 82 9 H 1S -0.00312 -0.00023 -0.00365 -0.00075 0.00000 83 2S -0.01163 -0.00026 -0.01037 -0.00286 0.00016 84 10 H 1S 0.03816 0.00462 0.00618 0.04257 -0.00117 85 2S 0.01283 0.00327 0.00629 0.03790 -0.00246 86 11 H 1S 0.03628 0.01955 0.00984 0.02888 -0.00028 87 2S 0.01555 0.01510 0.01039 0.02690 0.00032 71 72 73 74 75 71 4YY 0.00155 72 4ZZ -0.00010 0.00162 73 4XY 0.00000 0.00000 0.00155 74 4XZ 0.00000 0.00000 0.00000 0.00244 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 -0.00002 -0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00002 0.00009 -0.00001 -0.00014 0.00001 80 8 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 81 2S -0.00017 0.00011 0.00005 -0.00002 0.00020 82 9 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 83 2S -0.00020 0.00008 0.00000 0.00000 0.00029 84 10 H 1S -0.00099 0.00471 0.00031 0.00158 0.00172 85 2S -0.00183 0.00493 0.00006 0.00052 0.00038 86 11 H 1S -0.00072 0.00120 0.00098 0.00349 0.00138 87 2S -0.00081 0.00060 0.00016 0.00083 0.00030 76 77 78 79 80 76 6 H 1S 0.22240 77 2S 0.10777 0.13931 78 7 H 1S -0.00065 -0.01005 0.22325 79 2S -0.01176 -0.03993 0.12817 0.21636 80 8 H 1S 0.00000 0.00000 0.00000 -0.00002 0.21872 81 2S 0.00000 -0.00009 -0.00001 -0.00046 0.10787 82 9 H 1S 0.00000 -0.00001 0.00000 0.00030 -0.00061 83 2S -0.00001 -0.00051 0.00039 0.00519 -0.00984 84 10 H 1S 0.00000 -0.00001 0.00000 0.00030 0.00000 85 2S -0.00001 -0.00051 0.00039 0.00522 0.00034 86 11 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 87 2S 0.00000 -0.00009 -0.00001 -0.00046 -0.00104 81 82 83 84 85 81 2S 0.14043 82 9 H 1S -0.00897 0.21948 83 2S -0.03091 0.11731 0.17622 84 10 H 1S 0.00037 -0.00003 -0.00105 0.21948 85 2S 0.00339 -0.00105 -0.00225 0.11731 0.17624 86 11 H 1S -0.00105 0.00000 0.00034 -0.00060 -0.00983 87 2S -0.00516 0.00037 0.00338 -0.00896 -0.03087 86 87 86 11 H 1S 0.21871 87 2S 0.10782 0.14028 Gross orbital populations: 1 1 1 O 1S 1.99240 2 2S 0.90019 3 2PX 0.80967 4 2PY 0.97632 5 2PZ 1.12625 6 3S 0.99715 7 3PX 0.40267 8 3PY 0.56749 9 3PZ 0.68324 10 4XX 0.01071 11 4YY -0.00181 12 4ZZ -0.01362 13 4XY 0.00857 14 4XZ 0.00482 15 4YZ 0.00481 16 2 C 1S 1.99194 17 2S 0.70706 18 2PX 0.69623 19 2PY 0.54888 20 2PZ 0.74864 21 3S 0.44987 22 3PX 0.20716 23 3PY 0.11017 24 3PZ 0.27251 25 4XX 0.01005 26 4YY 0.00517 27 4ZZ 0.01106 28 4XY 0.02299 29 4XZ 0.01405 30 4YZ 0.01625 31 3 O 1S 1.99240 32 2S 0.90017 33 2PX 0.80944 34 2PY 0.97625 35 2PZ 1.12656 36 3S 0.99718 37 3PX 0.40246 38 3PY 0.56758 39 3PZ 0.68349 40 4XX 0.01072 41 4YY -0.00182 42 4ZZ -0.01363 43 4XY 0.00860 44 4XZ 0.00481 45 4YZ 0.00480 46 4 C 1S 1.99201 47 2S 0.69403 48 2PX 0.59389 49 2PY 0.70564 50 2PZ 0.74974 51 3S 0.53152 52 3PX 0.16713 53 3PY 0.25183 54 3PZ 0.32058 55 4XX 0.00771 56 4YY -0.00122 57 4ZZ 0.00700 58 4XY 0.01148 59 4XZ 0.01735 60 4YZ 0.00737 61 5 C 1S 1.99201 62 2S 0.69403 63 2PX 0.59383 64 2PY 0.70584 65 2PZ 0.74963 66 3S 0.53166 67 3PX 0.16710 68 3PY 0.25206 69 3PZ 0.32050 70 4XX 0.00772 71 4YY -0.00120 72 4ZZ 0.00702 73 4XY 0.01148 74 4XZ 0.01731 75 4YZ 0.00738 76 6 H 1S 0.53959 77 2S 0.30365 78 7 H 1S 0.54045 79 2S 0.34409 80 8 H 1S 0.53505 81 2S 0.30805 82 9 H 1S 0.53596 83 2S 0.32593 84 10 H 1S 0.53595 85 2S 0.32593 86 11 H 1S 0.53503 87 2S 0.30800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.191010 0.267869 -0.058596 -0.046017 0.272407 -0.029054 2 C 0.267869 4.671893 0.267816 -0.072036 -0.072033 0.375239 3 O -0.058596 0.267816 8.191243 0.272476 -0.045979 -0.029080 4 C -0.046017 -0.072036 0.272476 4.903537 0.330516 0.006253 5 C 0.272407 -0.072033 -0.045979 0.330516 4.903762 0.006270 6 H -0.029054 0.375239 -0.029080 0.006253 0.006270 0.577246 7 H -0.053544 0.356133 -0.053580 -0.004413 -0.004454 -0.062382 8 H 0.002327 0.006290 -0.036174 0.374790 -0.024947 -0.000096 9 H 0.000394 0.002287 -0.041827 0.359330 -0.043346 -0.000531 10 H -0.041841 0.002265 0.000369 -0.043418 0.359338 -0.000531 11 H -0.036100 0.006304 0.002330 -0.024933 0.374820 -0.000098 7 8 9 10 11 1 O -0.053544 0.002327 0.000394 -0.041841 -0.036100 2 C 0.356133 0.006290 0.002287 0.002265 0.006304 3 O -0.053580 -0.036174 -0.041827 0.000369 0.002330 4 C -0.004413 0.374790 0.359330 -0.043418 -0.024933 5 C -0.004454 -0.024947 -0.043346 0.359338 0.374820 6 H -0.062382 -0.000096 -0.000531 -0.000531 -0.000098 7 H 0.695955 -0.000482 0.005876 0.005912 -0.000482 8 H -0.000482 0.574883 -0.050321 0.004098 -0.007267 9 H 0.005876 -0.050321 0.630314 -0.004383 0.004090 10 H 0.005912 0.004098 -0.004383 0.630341 -0.050262 11 H -0.000482 -0.007267 0.004090 -0.050262 0.574625 Mulliken atomic charges: 1 1 O -0.468856 2 C 0.187972 3 O -0.468999 4 C -0.056084 5 C -0.056353 6 H 0.156765 7 H 0.115459 8 H 0.156897 9 H 0.138115 10 H 0.138111 11 H 0.156971 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.468856 2 C 0.460197 3 O -0.468999 4 C 0.238928 5 C 0.238729 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.681535 2 C 0.892758 3 O -0.681500 4 C 0.433148 5 C 0.433114 6 H -0.040030 7 H -0.127993 8 H -0.038337 9 H -0.075752 10 H -0.075817 11 H -0.038055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.681535 2 C 0.724735 3 O -0.681500 4 C 0.319059 5 C 0.319242 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 334.9983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2545 Y= 0.0026 Z= 0.8497 Tot= 1.5151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7464 YY= -34.0611 ZZ= -29.5642 XY= 0.0062 XZ= -0.6661 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0442 YY= -4.2705 ZZ= 0.2263 XY= 0.0062 XZ= -0.6661 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1281 YYY= 0.0134 ZZZ= -1.0926 XYY= 4.0104 XXY= -0.0075 XXZ= -1.8453 XZZ= 0.0718 YZZ= -0.0016 YYZ= 0.2362 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.4163 YYYY= -179.3545 ZZZZ= -52.3638 XXXY= 0.0100 XXXZ= 1.1051 YYYX= 0.0084 YYYZ= -0.0080 ZZZX= 0.0745 ZZZY= 0.0003 XXYY= -59.7089 XXZZ= -38.9342 YYZZ= -36.7706 XXYZ= -0.0043 YYXZ= -1.3225 ZZXY= -0.0015 N-N= 1.938184160695D+02 E-N=-1.015286613535D+03 KE= 2.660144611179D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15528 29.02710 2 (A)--O -19.15523 29.02712 3 (A)--O -10.27802 15.88806 4 (A)--O -10.24062 15.88355 5 (A)--O -10.24043 15.88891 6 (A)--O -1.08892 2.27158 7 (A)--O -0.99434 2.74527 8 (A)--O -0.76555 1.58753 9 (A)--O -0.63569 1.77479 10 (A)--O -0.63108 1.67277 11 (A)--O -0.52034 1.17113 12 (A)--O -0.50376 1.49887 13 (A)--O -0.46021 1.76660 14 (A)--O -0.45733 1.27732 15 (A)--O -0.40861 1.44783 16 (A)--O -0.40312 1.50147 17 (A)--O -0.34013 1.88777 18 (A)--O -0.33877 2.33749 19 (A)--O -0.26885 2.25553 20 (A)--O -0.26134 2.09655 21 (A)--V 0.08533 1.03742 22 (A)--V 0.11526 1.46090 23 (A)--V 0.12400 1.42275 24 (A)--V 0.13320 1.96321 25 (A)--V 0.14282 1.06106 26 (A)--V 0.15525 1.23372 27 (A)--V 0.17638 1.15838 28 (A)--V 0.21673 1.18933 29 (A)--V 0.22939 2.50741 30 (A)--V 0.23506 1.58064 31 (A)--V 0.29558 2.43511 32 (A)--V 0.51060 2.03235 33 (A)--V 0.53007 1.79609 34 (A)--V 0.53360 2.31725 35 (A)--V 0.54861 2.27465 36 (A)--V 0.55654 2.18981 37 (A)--V 0.55995 2.51531 38 (A)--V 0.60744 2.44524 39 (A)--V 0.74687 2.34248 40 (A)--V 0.76595 2.18336 41 (A)--V 0.80907 2.59079 42 (A)--V 0.81519 2.57636 43 (A)--V 0.83812 2.58182 44 (A)--V 0.84272 2.76627 45 (A)--V 0.86866 2.46309 46 (A)--V 0.88946 2.76062 47 (A)--V 0.91165 2.78077 48 (A)--V 0.97924 3.18064 49 (A)--V 1.00827 2.70298 50 (A)--V 1.01901 2.76317 51 (A)--V 1.09210 3.08086 52 (A)--V 1.12711 2.56641 53 (A)--V 1.21733 2.70972 54 (A)--V 1.25031 2.46080 55 (A)--V 1.37269 2.82747 56 (A)--V 1.39633 2.64581 57 (A)--V 1.42253 2.61605 58 (A)--V 1.45842 2.54820 59 (A)--V 1.67142 2.78891 60 (A)--V 1.78186 2.88122 61 (A)--V 1.80011 3.09615 62 (A)--V 1.83126 3.06607 63 (A)--V 1.83577 3.40580 64 (A)--V 1.86040 3.14415 65 (A)--V 1.97310 3.32514 66 (A)--V 2.00762 3.99492 67 (A)--V 2.01928 3.72590 68 (A)--V 2.07054 3.56859 69 (A)--V 2.09734 3.54672 70 (A)--V 2.14808 3.99528 71 (A)--V 2.24453 3.54428 72 (A)--V 2.32095 3.64927 73 (A)--V 2.32247 3.63339 74 (A)--V 2.42370 3.78313 75 (A)--V 2.46832 3.99511 76 (A)--V 2.48039 4.15212 77 (A)--V 2.53424 4.15887 78 (A)--V 2.71944 4.41419 79 (A)--V 2.71970 4.22219 80 (A)--V 2.72283 4.16767 81 (A)--V 2.88862 4.69548 82 (A)--V 2.98501 4.77053 83 (A)--V 3.89429 10.68652 84 (A)--V 4.04303 10.83986 85 (A)--V 4.16231 10.16847 86 (A)--V 4.31312 10.20619 87 (A)--V 4.45739 10.53337 Total kinetic energy from orbitals= 2.660144611179D+02 Exact polarizability: 42.545 0.005 32.932 -0.381 0.004 33.242 Approx polarizability: 54.614 0.007 45.312 0.603 -0.001 45.717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000214064 -0.000087589 -0.000087909 2 6 0.000045232 0.000158286 -0.000034303 3 8 0.000022059 -0.000085560 0.000232313 4 6 -0.000081782 0.000104703 -0.000282982 5 6 0.000247574 0.000104500 0.000158504 6 1 0.000049821 0.000004380 -0.000037273 7 1 0.000044597 -0.000089439 -0.000033106 8 1 -0.000056295 0.000002628 0.000033195 9 1 0.000000008 -0.000057726 0.000009581 10 1 -0.000009500 -0.000057365 -0.000002294 11 1 -0.000047650 0.000003182 0.000044274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282982 RMS 0.000106834 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000214( 1) -0.000088( 12) -0.000088( 23) 2 C 0.000045( 2) 0.000158( 13) -0.000034( 24) 3 O 0.000022( 3) -0.000086( 14) 0.000232( 25) 4 C -0.000082( 4) 0.000105( 15) -0.000283( 26) 5 C 0.000248( 5) 0.000105( 16) 0.000159( 27) 6 H 0.000050( 6) 0.000004( 17) -0.000037( 28) 7 H 0.000045( 7) -0.000089( 18) -0.000033( 29) 8 H -0.000056( 8) 0.000003( 19) 0.000033( 30) 9 H 0.000000( 9) -0.000058( 20) 0.000010( 31) 10 H -0.000009( 10) -0.000057( 21) -0.000002( 32) 11 H -0.000048( 11) 0.000003( 22) 0.000044( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000282982 RMS 0.000106834 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.8184160695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 193.8184160695 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) = -268.342989085 A.U. after 8 cycles Convg = 0.9963D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15505 -19.15500 -10.27571 -10.24305 -10.24286 Alpha occ. eigenvalues -- -1.08870 -0.99419 -0.76668 -0.63519 -0.63266 Alpha occ. eigenvalues -- -0.52058 -0.50390 -0.46125 -0.45777 -0.41047 Alpha occ. eigenvalues -- -0.40235 -0.34118 -0.33870 -0.26926 -0.26068 Alpha virt. eigenvalues -- 0.08297 0.11225 0.12205 0.13389 0.14534 Alpha virt. eigenvalues -- 0.15106 0.18012 0.21284 0.23121 0.23336 Alpha virt. eigenvalues -- 0.29439 0.50997 0.52946 0.53540 0.54720 Alpha virt. eigenvalues -- 0.55527 0.55798 0.60490 0.74810 0.76541 Alpha virt. eigenvalues -- 0.80724 0.81698 0.83689 0.84024 0.86663 Alpha virt. eigenvalues -- 0.89267 0.90804 0.97953 1.00908 1.01869 Alpha virt. eigenvalues -- 1.09233 1.12684 1.21679 1.25066 1.37338 Alpha virt. eigenvalues -- 1.39605 1.42206 1.45852 1.67220 1.78124 Alpha virt. eigenvalues -- 1.79956 1.82977 1.83425 1.85978 1.97234 Alpha virt. eigenvalues -- 2.00878 2.01811 2.07169 2.09720 2.14640 Alpha virt. eigenvalues -- 2.24470 2.32076 2.32158 2.42442 2.46648 Alpha virt. eigenvalues -- 2.47877 2.53489 2.71971 2.72024 2.72184 Alpha virt. eigenvalues -- 2.88903 2.98510 3.89492 4.04320 4.16039 Alpha virt. eigenvalues -- 4.31486 4.45520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.188037 0.265891 -0.057797 -0.046633 0.274878 -0.028660 2 C 0.265891 4.675411 0.265833 -0.071983 -0.071978 0.377041 3 O -0.057797 0.265833 8.188278 0.274951 -0.046595 -0.028686 4 C -0.046633 -0.071983 0.274951 4.902621 0.330381 0.006201 5 C 0.274878 -0.071978 -0.046595 0.330381 4.902841 0.006217 6 H -0.028660 0.377041 -0.028686 0.006201 0.006217 0.563604 7 H -0.053289 0.357826 -0.053325 -0.004631 -0.004673 -0.060225 8 H 0.002363 0.006324 -0.036529 0.373420 -0.025060 -0.000093 9 H 0.000383 0.002487 -0.042013 0.357461 -0.043564 -0.000527 10 H -0.042024 0.002465 0.000358 -0.043636 0.357476 -0.000527 11 H -0.036454 0.006339 0.002366 -0.025048 0.373451 -0.000095 7 8 9 10 11 1 O -0.053289 0.002363 0.000383 -0.042024 -0.036454 2 C 0.357826 0.006324 0.002487 0.002465 0.006339 3 O -0.053325 -0.036529 -0.042013 0.000358 0.002366 4 C -0.004631 0.373420 0.357461 -0.043636 -0.025048 5 C -0.004673 -0.025060 -0.043564 0.357476 0.373451 6 H -0.060225 -0.000093 -0.000527 -0.000527 -0.000095 7 H 0.688208 -0.000487 0.005902 0.005938 -0.000486 8 H -0.000487 0.584084 -0.051850 0.004198 -0.007474 9 H 0.005902 -0.051850 0.637731 -0.004392 0.004190 10 H 0.005938 0.004198 -0.004392 0.637720 -0.051787 11 H -0.000486 -0.007474 0.004190 -0.051787 0.583826 Mulliken atomic charges: 1 1 O -0.466694 2 C 0.184343 3 O -0.466841 4 C -0.053104 5 C -0.053375 6 H 0.165751 7 H 0.119243 8 H 0.151102 9 H 0.134191 10 H 0.134212 11 H 0.151171 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.466694 2 C 0.469337 3 O -0.466841 4 C 0.232189 5 C 0.232008 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.678156 2 C 0.888253 3 O -0.678127 4 C 0.434928 5 C 0.434889 6 H -0.030953 7 H -0.123299 8 H -0.043872 9 H -0.080016 10 H -0.080059 11 H -0.043590 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.678156 2 C 0.734002 3 O -0.678127 4 C 0.311040 5 C 0.311241 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.0518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0500 Y= 0.0025 Z= 0.8515 Tot= 1.3519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7406 YY= -34.1170 ZZ= -29.5860 XY= 0.0063 XZ= -0.6631 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0739 YY= -4.3025 ZZ= 0.2286 XY= 0.0063 XZ= -0.6631 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0876 YYY= 0.0132 ZZZ= -1.0721 XYY= 3.7382 XXY= -0.0076 XXZ= -1.8447 XZZ= -0.1452 YZZ= -0.0016 YYZ= 0.2376 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.1020 YYYY= -179.6118 ZZZZ= -52.4190 XXXY= 0.0110 XXXZ= 1.2065 YYYX= 0.0082 YYYZ= -0.0077 ZZZX= -0.0043 ZZZY= 0.0002 XXYY= -59.9491 XXZZ= -38.9931 YYZZ= -36.8953 XXYZ= -0.0040 YYXZ= -1.3009 ZZXY= -0.0012 N-N= 1.938184160695D+02 E-N=-1.015269626957D+03 KE= 2.660140078424D+02 Exact polarizability: 42.576 0.005 32.972 -0.378 0.003 33.281 Approx polarizability: 54.749 0.007 45.326 0.651 -0.001 45.772 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001586925 0.000291483 -0.000172236 2 6 -0.001597932 0.000001615 0.000662442 3 8 0.001587182 -0.000292341 -0.000170369 4 6 -0.001147502 0.000088908 -0.000071191 5 6 -0.001145741 -0.000089419 -0.000072465 6 1 0.000302061 0.000000284 0.000132938 7 1 0.000121006 -0.000000361 -0.000354554 8 1 0.000057404 -0.000080744 -0.000135948 9 1 0.000090216 -0.000035840 0.000158178 10 1 0.000088990 0.000034941 0.000158178 11 1 0.000057391 0.000081473 -0.000134973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597932 RMS 0.000584881 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.8184160695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 193.8184160695 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) = -268.344854376 A.U. after 9 cycles Convg = 0.1657D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15554 -19.15549 -10.28036 -10.23820 -10.23801 Alpha occ. eigenvalues -- -1.08917 -0.99452 -0.76450 -0.63620 -0.62954 Alpha occ. eigenvalues -- -0.52022 -0.50373 -0.45918 -0.45680 -0.40680 Alpha occ. eigenvalues -- -0.40384 -0.33906 -0.33885 -0.26842 -0.26200 Alpha virt. eigenvalues -- 0.08737 0.11799 0.12520 0.13238 0.14129 Alpha virt. eigenvalues -- 0.15941 0.17284 0.22056 0.22760 0.23685 Alpha virt. eigenvalues -- 0.29680 0.51078 0.53069 0.53154 0.54985 Alpha virt. eigenvalues -- 0.55832 0.56218 0.60997 0.74548 0.76659 Alpha virt. eigenvalues -- 0.81079 0.81274 0.83996 0.84528 0.87070 Alpha virt. eigenvalues -- 0.88626 0.91525 0.97896 1.00745 1.01933 Alpha virt. eigenvalues -- 1.09186 1.12737 1.21785 1.24995 1.37199 Alpha virt. eigenvalues -- 1.39660 1.42299 1.45832 1.67062 1.78246 Alpha virt. eigenvalues -- 1.80062 1.83273 1.83731 1.86101 1.97380 Alpha virt. eigenvalues -- 2.00644 2.02043 2.06937 2.09752 2.14974 Alpha virt. eigenvalues -- 2.24434 2.32112 2.32336 2.42297 2.47015 Alpha virt. eigenvalues -- 2.48201 2.53359 2.71906 2.71921 2.72382 Alpha virt. eigenvalues -- 2.88819 2.98491 3.89365 4.04285 4.16419 Alpha virt. eigenvalues -- 4.31138 4.45958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.194038 0.269798 -0.059392 -0.045399 0.269845 -0.029444 2 C 0.269798 4.668749 0.269749 -0.072108 -0.072106 0.373204 3 O -0.059392 0.269749 8.194263 0.269911 -0.045361 -0.029471 4 C -0.045399 -0.072108 0.269911 4.904796 0.330587 0.006304 5 C 0.269845 -0.072106 -0.045361 0.330587 4.905027 0.006321 6 H -0.029444 0.373204 -0.029471 0.006304 0.006321 0.591253 7 H -0.053801 0.354404 -0.053837 -0.004190 -0.004230 -0.064590 8 H 0.002292 0.006256 -0.035819 0.376060 -0.024828 -0.000099 9 H 0.000404 0.002095 -0.041640 0.361126 -0.043134 -0.000535 10 H -0.041656 0.002072 0.000380 -0.043206 0.361127 -0.000535 11 H -0.035745 0.006269 0.002295 -0.024812 0.376088 -0.000101 7 8 9 10 11 1 O -0.053801 0.002292 0.000404 -0.041656 -0.035745 2 C 0.354404 0.006256 0.002095 0.002072 0.006269 3 O -0.053837 -0.035819 -0.041640 0.000380 0.002295 4 C -0.004190 0.376060 0.361126 -0.043206 -0.024812 5 C -0.004230 -0.024828 -0.043134 0.361127 0.376088 6 H -0.064590 -0.000099 -0.000535 -0.000535 -0.000101 7 H 0.703779 -0.000478 0.005851 0.005887 -0.000477 8 H -0.000478 0.565838 -0.048822 0.004000 -0.007063 9 H 0.005851 -0.048822 0.623003 -0.004369 0.003992 10 H 0.005887 0.004000 -0.004369 0.623067 -0.048767 11 H -0.000477 -0.007063 0.003992 -0.048767 0.565580 Mulliken atomic charges: 1 1 O -0.470941 2 C 0.191617 3 O -0.471078 4 C -0.059069 5 C -0.059336 6 H 0.147693 7 H 0.111681 8 H 0.162663 9 H 0.142029 10 H 0.142001 11 H 0.162741 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.470941 2 C 0.450991 3 O -0.471078 4 C 0.245622 5 C 0.245406 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.684818 2 C 0.897278 3 O -0.684777 4 C 0.431272 5 C 0.431242 6 H -0.049168 7 H -0.132703 8 H -0.032802 9 H -0.071458 10 H -0.071547 11 H -0.032519 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.684818 2 C 0.715407 3 O -0.684777 4 C 0.327011 5 C 0.327176 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 334.9475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4587 Y= 0.0026 Z= 0.8478 Tot= 1.6872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7548 YY= -34.0052 ZZ= -29.5433 XY= 0.0061 XZ= -0.6692 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0130 YY= -4.2374 ZZ= 0.2245 XY= 0.0061 XZ= -0.6692 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1667 YYY= 0.0136 ZZZ= -1.1135 XYY= 4.2812 XXY= -0.0074 XXZ= -1.8449 XZZ= 0.2882 YZZ= -0.0017 YYZ= 0.2348 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.7559 YYYY= -179.0990 ZZZZ= -52.3123 XXXY= 0.0091 XXXZ= 1.0018 YYYX= 0.0085 YYYZ= -0.0082 ZZZX= 0.1530 ZZZY= 0.0004 XXYY= -59.4726 XXZZ= -38.8797 YYZZ= -36.6474 XXYZ= -0.0046 YYXZ= -1.3437 ZZXY= -0.0018 N-N= 1.938184160695D+02 E-N=-1.015303139965D+03 KE= 2.660149272574D+02 Exact polarizability: 42.516 0.005 32.892 -0.383 0.004 33.202 Approx polarizability: 54.493 0.007 45.301 0.556 -0.001 45.666 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001880411 0.000108229 0.000076536 2 6 0.001821535 -0.000000621 -0.000389403 3 8 -0.001883422 -0.000109379 0.000080142 4 6 0.001413197 0.000467552 0.000207154 5 6 0.001411537 -0.000465608 0.000208372 6 1 -0.000214298 -0.000000112 -0.000173807 7 1 -0.000082126 0.000000066 0.000155472 8 1 -0.000165126 0.000090887 0.000175598 9 1 -0.000128550 0.000018573 -0.000258272 10 1 -0.000128164 -0.000018085 -0.000257291 11 1 -0.000164172 -0.000091502 0.000175498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883422 RMS 0.000685481 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.8184160695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 193.8184160695 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) = -268.343902654 A.U. after 9 cycles Convg = 0.1328D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15692 -19.15360 -10.27803 -10.24220 -10.23886 Alpha occ. eigenvalues -- -1.08895 -0.99432 -0.76558 -0.63573 -0.63106 Alpha occ. eigenvalues -- -0.52037 -0.50378 -0.46056 -0.45702 -0.40872 Alpha occ. eigenvalues -- -0.40297 -0.34081 -0.33808 -0.26922 -0.26097 Alpha virt. eigenvalues -- 0.08522 0.11516 0.12385 0.13327 0.14265 Alpha virt. eigenvalues -- 0.15554 0.17637 0.21681 0.22939 0.23508 Alpha virt. eigenvalues -- 0.29559 0.51055 0.53006 0.53358 0.54851 Alpha virt. eigenvalues -- 0.55605 0.56046 0.60756 0.74687 0.76594 Alpha virt. eigenvalues -- 0.80889 0.81531 0.83731 0.84356 0.86852 Alpha virt. eigenvalues -- 0.88946 0.91177 0.97920 1.00817 1.01912 Alpha virt. eigenvalues -- 1.09210 1.12713 1.21732 1.25033 1.37266 Alpha virt. eigenvalues -- 1.39634 1.42254 1.45843 1.67141 1.78186 Alpha virt. eigenvalues -- 1.80011 1.83124 1.83579 1.86040 1.97309 Alpha virt. eigenvalues -- 2.00761 2.01927 2.07053 2.09734 2.14809 Alpha virt. eigenvalues -- 2.24453 2.32052 2.32289 2.42368 2.46832 Alpha virt. eigenvalues -- 2.48040 2.53424 2.71861 2.72031 2.72304 Alpha virt. eigenvalues -- 2.88859 2.98503 3.89426 4.04306 4.16230 Alpha virt. eigenvalues -- 4.31311 4.45740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.198552 0.265883 -0.058596 -0.046399 0.272522 -0.029031 2 C 0.265883 4.671991 0.269730 -0.070830 -0.073234 0.375238 3 O -0.058596 0.269730 8.183759 0.272337 -0.045590 -0.029103 4 C -0.046399 -0.070830 0.272337 4.899234 0.330350 0.006256 5 C 0.272522 -0.073234 -0.045590 0.330350 4.908491 0.006267 6 H -0.029031 0.375238 -0.029103 0.006256 0.006267 0.577237 7 H -0.053757 0.356122 -0.053367 -0.004392 -0.004475 -0.062384 8 H 0.002318 0.006266 -0.035929 0.375943 -0.025372 -0.000092 9 H 0.000399 0.002147 -0.041491 0.360848 -0.043795 -0.000529 10 H -0.042178 0.002408 0.000364 -0.042957 0.357766 -0.000533 11 H -0.036346 0.006329 0.002340 -0.024498 0.373605 -0.000102 7 8 9 10 11 1 O -0.053757 0.002318 0.000399 -0.042178 -0.036346 2 C 0.356122 0.006266 0.002147 0.002408 0.006329 3 O -0.053367 -0.035929 -0.041491 0.000364 0.002340 4 C -0.004392 0.375943 0.360848 -0.042957 -0.024498 5 C -0.004475 -0.025372 -0.043795 0.357766 0.373605 6 H -0.062384 -0.000092 -0.000529 -0.000533 -0.000102 7 H 0.695967 -0.000487 0.005857 0.005932 -0.000477 8 H -0.000487 0.568577 -0.049219 0.004079 -0.007268 9 H 0.005857 -0.049219 0.623762 -0.004383 0.004110 10 H 0.005932 0.004079 -0.004383 0.636957 -0.051382 11 H -0.000477 -0.007268 0.004110 -0.051382 0.581036 Mulliken atomic charges: 1 1 O -0.473367 2 C 0.187950 3 O -0.464454 4 C -0.055891 5 C -0.056535 6 H 0.156777 7 H 0.115460 8 H 0.161183 9 H 0.142295 10 H 0.133928 11 H 0.152654 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.473367 2 C 0.460187 3 O -0.464454 4 C 0.247587 5 C 0.230047 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.687325 2 C 0.892740 3 O -0.675673 4 C 0.432202 5 C 0.433959 6 H -0.040004 7 H -0.127997 8 H -0.033915 9 H -0.071564 10 H -0.079949 11 H -0.042474 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.687325 2 C 0.724739 3 O -0.675673 4 C 0.326723 5 C 0.311536 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 334.9989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2543 Y= -0.1556 Z= 0.8496 Tot= 1.5230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7465 YY= -34.0615 ZZ= -29.5645 XY= -0.0690 XZ= -0.6660 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0443 YY= -4.2707 ZZ= 0.2264 XY= -0.0690 XZ= -0.6660 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1288 YYY= -0.5086 ZZZ= -1.0930 XYY= 4.0096 XXY= -0.2832 XXZ= -1.8452 XZZ= 0.0716 YZZ= -0.1361 YYZ= 0.2362 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.4173 YYYY= -179.3581 ZZZZ= -52.3650 XXXY= -0.2744 XXXZ= 1.1058 YYYX= -0.3000 YYYZ= -0.0017 ZZZX= 0.0744 ZZZY= -0.0423 XXYY= -59.7102 XXZZ= -38.9347 YYZZ= -36.7715 XXYZ= -0.0049 YYXZ= -1.3223 ZZXY= -0.1276 N-N= 1.938184160695D+02 E-N=-1.015286499115D+03 KE= 2.660144631072D+02 Exact polarizability: 42.543 0.045 32.932 -0.382 0.018 33.241 Approx polarizability: 54.615 0.044 45.315 0.603 0.042 45.718 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000207668 0.001553874 -0.000116172 2 6 0.000102128 -0.001955579 0.000133987 3 8 -0.000491208 0.001137169 0.000024392 4 6 0.000323421 -0.000172871 0.000267209 5 6 -0.000062398 -0.000713969 -0.000133857 6 1 0.000060080 -0.000058465 -0.000016458 7 1 0.000024633 0.000114128 -0.000100798 8 1 -0.000165757 0.000010594 0.000146422 9 1 -0.000095553 0.000027451 -0.000220955 10 1 0.000048721 0.000051222 0.000120988 11 1 0.000048265 0.000006445 -0.000104758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955579 RMS 0.000515461 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.8184160695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 193.8184160695 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) = -268.343906483 A.U. after 9 cycles Convg = 0.1294D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15687 -19.15366 -10.27803 -10.24218 -10.23888 Alpha occ. eigenvalues -- -1.08895 -0.99432 -0.76558 -0.63572 -0.63106 Alpha occ. eigenvalues -- -0.52036 -0.50378 -0.46050 -0.45708 -0.40872 Alpha occ. eigenvalues -- -0.40297 -0.34078 -0.33811 -0.26918 -0.26100 Alpha virt. eigenvalues -- 0.08522 0.11516 0.12386 0.13327 0.14263 Alpha virt. eigenvalues -- 0.15556 0.17636 0.21682 0.22937 0.23508 Alpha virt. eigenvalues -- 0.29559 0.51056 0.53006 0.53359 0.54851 Alpha virt. eigenvalues -- 0.55599 0.56052 0.60756 0.74687 0.76594 Alpha virt. eigenvalues -- 0.80894 0.81524 0.83743 0.84347 0.86853 Alpha virt. eigenvalues -- 0.88945 0.91177 0.97918 1.00816 1.01916 Alpha virt. eigenvalues -- 1.09209 1.12711 1.21733 1.25033 1.37266 Alpha virt. eigenvalues -- 1.39633 1.42255 1.45842 1.67142 1.78186 Alpha virt. eigenvalues -- 1.80011 1.83127 1.83576 1.86040 1.97308 Alpha virt. eigenvalues -- 2.00761 2.01927 2.07053 2.09733 2.14810 Alpha virt. eigenvalues -- 2.24454 2.32072 2.32268 2.42369 2.46832 Alpha virt. eigenvalues -- 2.48041 2.53423 2.71881 2.72033 2.72283 Alpha virt. eigenvalues -- 2.88859 2.98503 3.89427 4.04305 4.16230 Alpha virt. eigenvalues -- 4.31311 4.45740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.183535 0.269784 -0.058599 -0.045627 0.272265 -0.029077 2 C 0.269784 4.671989 0.265830 -0.073238 -0.070826 0.375235 3 O -0.058599 0.265830 8.198795 0.272588 -0.046360 -0.029058 4 C -0.045627 -0.073238 0.272588 4.908268 0.330350 0.006250 5 C 0.272265 -0.070826 -0.046360 0.330350 4.899462 0.006272 6 H -0.029077 0.375235 -0.029058 0.006250 0.006272 0.577258 7 H -0.053331 0.356124 -0.053793 -0.004433 -0.004432 -0.062386 8 H 0.002337 0.006315 -0.036420 0.373579 -0.024511 -0.000101 9 H 0.000388 0.002430 -0.042165 0.357758 -0.042885 -0.000533 10 H -0.041506 0.002124 0.000375 -0.043867 0.360856 -0.000529 11 H -0.035854 0.006280 0.002321 -0.025358 0.375976 -0.000093 7 8 9 10 11 1 O -0.053331 0.002337 0.000388 -0.041506 -0.035854 2 C 0.356124 0.006315 0.002430 0.002124 0.006280 3 O -0.053793 -0.036420 -0.042165 0.000375 0.002321 4 C -0.004433 0.373579 0.357758 -0.043867 -0.025358 5 C -0.004432 -0.024511 -0.042885 0.360856 0.375976 6 H -0.062386 -0.000101 -0.000533 -0.000529 -0.000093 7 H 0.695961 -0.000478 0.005896 0.005893 -0.000486 8 H -0.000478 0.581267 -0.051439 0.004118 -0.007267 9 H 0.005896 -0.051439 0.636933 -0.004383 0.004071 10 H 0.005893 0.004118 -0.004383 0.623791 -0.049158 11 H -0.000486 -0.007267 0.004071 -0.049158 0.568292 Mulliken atomic charges: 1 1 O -0.464316 2 C 0.187953 3 O -0.473515 4 C -0.056273 5 C -0.056166 6 H 0.156761 7 H 0.115464 8 H 0.152601 9 H 0.133928 10 H 0.142287 11 H 0.161276 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.464316 2 C 0.460178 3 O -0.473515 4 C 0.230256 5 C 0.247397 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.675714 2 C 0.892739 3 O -0.687297 4 C 0.433990 5 C 0.432165 6 H -0.040019 7 H -0.127994 8 H -0.042740 9 H -0.079885 10 H -0.071632 11 H -0.033616 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.675714 2 C 0.724727 3 O -0.687297 4 C 0.311366 5 C 0.326918 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 334.9989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2544 Y= 0.1608 Z= 0.8497 Tot= 1.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7468 YY= -34.0612 ZZ= -29.5644 XY= 0.0813 XZ= -0.6661 YZ= 0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0440 YY= -4.2704 ZZ= 0.2264 XY= 0.0813 XZ= -0.6661 YZ= 0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1286 YYY= 0.5354 ZZZ= -1.0926 XYY= 4.0100 XXY= 0.2682 XXZ= -1.8453 XZZ= 0.0715 YZZ= 0.1329 YYZ= 0.2362 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.4194 YYYY= -179.3560 ZZZZ= -52.3645 XXXY= 0.2945 XXXZ= 1.1050 YYYX= 0.3167 YYYZ= -0.0142 ZZZX= 0.0746 ZZZY= 0.0429 XXYY= -59.7099 XXZZ= -38.9352 YYZZ= -36.7710 XXYZ= -0.0037 YYXZ= -1.3225 ZZXY= 0.1246 N-N= 1.938184160695D+02 E-N=-1.015286533925D+03 KE= 2.660144622353D+02 Exact polarizability: 42.543 -0.035 32.932 -0.381 -0.011 33.241 Approx polarizability: 54.615 -0.031 45.315 0.603 -0.044 45.717 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000489237 -0.001138778 0.000021969 2 6 0.000100717 0.001956570 0.000133567 3 8 0.000206855 -0.001554303 -0.000113124 4 6 -0.000062290 0.000714121 -0.000133547 5 6 0.000323549 0.000174135 0.000267447 6 1 0.000059654 0.000058635 -0.000016793 7 1 0.000024877 -0.000114425 -0.000100975 8 1 0.000047350 -0.000006109 -0.000105077 9 1 0.000049643 -0.000051228 0.000120256 10 1 -0.000095409 -0.000027850 -0.000220678 11 1 -0.000165708 -0.000010767 0.000146957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956570 RMS 0.000515642 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.8184160695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 193.8184160695 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) = -268.343273470 A.U. after 9 cycles Convg = 0.2372D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15554 -19.15549 -10.27878 -10.24099 -10.24080 Alpha occ. eigenvalues -- -1.08918 -0.99457 -0.76591 -0.63639 -0.63138 Alpha occ. eigenvalues -- -0.52037 -0.50435 -0.46082 -0.45836 -0.40851 Alpha occ. eigenvalues -- -0.40313 -0.34038 -0.33886 -0.26912 -0.26188 Alpha virt. eigenvalues -- 0.08498 0.11330 0.12439 0.13254 0.14150 Alpha virt. eigenvalues -- 0.15480 0.17543 0.21576 0.22911 0.23490 Alpha virt. eigenvalues -- 0.29516 0.51014 0.53024 0.53287 0.54819 Alpha virt. eigenvalues -- 0.55604 0.55942 0.60708 0.74632 0.76602 Alpha virt. eigenvalues -- 0.80894 0.81422 0.83804 0.84236 0.86781 Alpha virt. eigenvalues -- 0.88831 0.91124 0.97902 1.00862 1.01887 Alpha virt. eigenvalues -- 1.09212 1.12684 1.21735 1.24998 1.37243 Alpha virt. eigenvalues -- 1.39617 1.42217 1.45829 1.67176 1.78167 Alpha virt. eigenvalues -- 1.79949 1.83121 1.83543 1.86014 1.97266 Alpha virt. eigenvalues -- 2.00717 2.01882 2.06996 2.09706 2.14763 Alpha virt. eigenvalues -- 2.24417 2.32067 2.32231 2.42337 2.46798 Alpha virt. eigenvalues -- 2.48016 2.53397 2.71920 2.71942 2.72258 Alpha virt. eigenvalues -- 2.88845 2.98477 3.89422 4.04301 4.16187 Alpha virt. eigenvalues -- 4.31250 4.45707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187607 0.268947 -0.058624 -0.045977 0.272878 -0.028699 2 C 0.268947 4.671832 0.268894 -0.072352 -0.072350 0.376702 3 O -0.058624 0.268894 8.187855 0.272943 -0.045940 -0.028726 4 C -0.045977 -0.072352 0.272943 4.904100 0.330922 0.006232 5 C 0.272878 -0.072350 -0.045940 0.330922 4.904329 0.006249 6 H -0.028699 0.376702 -0.028726 0.006232 0.006249 0.571346 7 H -0.054136 0.351773 -0.054173 -0.004593 -0.004636 -0.063066 8 H 0.002277 0.006294 -0.035626 0.376338 -0.024449 -0.000092 9 H 0.000425 0.002140 -0.042360 0.356538 -0.044071 -0.000535 10 H -0.042374 0.002117 0.000400 -0.044143 0.356541 -0.000535 11 H -0.035553 0.006308 0.002280 -0.024435 0.376361 -0.000093 7 8 9 10 11 1 O -0.054136 0.002277 0.000425 -0.042374 -0.035553 2 C 0.351773 0.006294 0.002140 0.002117 0.006308 3 O -0.054173 -0.035626 -0.042360 0.000400 0.002280 4 C -0.004593 0.376338 0.356538 -0.044143 -0.024435 5 C -0.004636 -0.024449 -0.044071 0.356541 0.376361 6 H -0.063066 -0.000092 -0.000535 -0.000535 -0.000093 7 H 0.711106 -0.000485 0.006063 0.006100 -0.000484 8 H -0.000485 0.565877 -0.050480 0.004117 -0.007154 9 H 0.006063 -0.050480 0.642237 -0.004495 0.004109 10 H 0.006100 0.004117 -0.004495 0.642285 -0.050425 11 H -0.000484 -0.007154 0.004109 -0.050425 0.565648 Mulliken atomic charges: 1 1 O -0.466772 2 C 0.189694 3 O -0.466925 4 C -0.055574 5 C -0.055835 6 H 0.161217 7 H 0.106531 8 H 0.163384 9 H 0.130429 10 H 0.130413 11 H 0.163440 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.466772 2 C 0.457442 3 O -0.466925 4 C 0.238238 5 C 0.238017 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.679374 2 C 0.893997 3 O -0.679349 4 C 0.433410 5 C 0.433385 6 H -0.036236 7 H -0.136001 8 H -0.033008 9 H -0.082002 10 H -0.082079 11 H -0.032744 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.679374 2 C 0.721760 3 O -0.679349 4 C 0.318400 5 C 0.318562 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.0274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2562 Y= 0.0026 Z= 0.6898 Tot= 1.4331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7206 YY= -34.0465 ZZ= -29.6437 XY= 0.0062 XZ= -0.7135 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0830 YY= -4.2429 ZZ= 0.1599 XY= 0.0062 XZ= -0.7135 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1350 YYY= 0.0135 ZZZ= -1.4822 XYY= 4.0092 XXY= -0.0074 XXZ= -2.1993 XZZ= 0.1053 YZZ= -0.0020 YYZ= 0.0181 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.0993 YYYY= -179.3022 ZZZZ= -52.7623 XXXY= 0.0106 XXXZ= 0.9768 YYYX= 0.0087 YYYZ= -0.0084 ZZZX= -0.0078 ZZZY= 0.0000 XXYY= -59.6629 XXZZ= -39.0710 YYZZ= -36.8352 XXYZ= -0.0039 YYXZ= -1.5234 ZZXY= -0.0019 N-N= 1.938184160695D+02 E-N=-1.015270356427D+03 KE= 2.660132125594D+02 Exact polarizability: 42.546 0.005 32.946 -0.342 0.004 33.352 Approx polarizability: 54.643 0.007 45.348 0.666 -0.001 45.899 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000193121 -0.000005048 0.000736656 2 6 0.000430447 -0.000000073 -0.001271527 3 8 -0.000196530 0.000003844 0.000738149 4 6 0.000018129 0.000317904 -0.000667671 5 6 0.000016867 -0.000316873 -0.000668753 6 1 0.000165799 0.000000202 0.000008190 7 1 0.000025615 0.000000339 0.000421711 8 1 -0.000184050 0.000076192 0.000114013 9 1 0.000050566 -0.000096419 0.000237297 10 1 0.000049509 0.000096221 0.000238819 11 1 -0.000183232 -0.000076288 0.000113117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271527 RMS 0.000369622 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.8184160695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 193.8184160695 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) = -268.344536773 A.U. after 9 cycles Convg = 0.2364D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15505 -19.15499 -10.27728 -10.24026 -10.24008 Alpha occ. eigenvalues -- -1.08868 -0.99413 -0.76522 -0.63503 -0.63080 Alpha occ. eigenvalues -- -0.52032 -0.50319 -0.45963 -0.45632 -0.40872 Alpha occ. eigenvalues -- -0.40312 -0.33989 -0.33870 -0.26859 -0.26081 Alpha virt. eigenvalues -- 0.08545 0.11723 0.12369 0.13382 0.14384 Alpha virt. eigenvalues -- 0.15546 0.17769 0.21789 0.22965 0.23524 Alpha virt. eigenvalues -- 0.29598 0.51104 0.52988 0.53432 0.54901 Alpha virt. eigenvalues -- 0.55704 0.56047 0.60779 0.74741 0.76587 Alpha virt. eigenvalues -- 0.80918 0.81607 0.83810 0.84299 0.86960 Alpha virt. eigenvalues -- 0.89066 0.91214 0.97944 1.00790 1.01914 Alpha virt. eigenvalues -- 1.09208 1.12737 1.21730 1.25063 1.37294 Alpha virt. eigenvalues -- 1.39648 1.42287 1.45854 1.67107 1.78202 Alpha virt. eigenvalues -- 1.80072 1.83130 1.83610 1.86066 1.97351 Alpha virt. eigenvalues -- 2.00806 2.01973 2.07110 2.09762 2.14850 Alpha virt. eigenvalues -- 2.24489 2.32121 2.32261 2.42402 2.46864 Alpha virt. eigenvalues -- 2.48061 2.53450 2.71967 2.71996 2.72306 Alpha virt. eigenvalues -- 2.88876 2.98523 3.89435 4.04304 4.16273 Alpha virt. eigenvalues -- 4.31372 4.45770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.194407 0.266780 -0.058566 -0.046056 0.271935 -0.029415 2 C 0.266780 4.672227 0.266726 -0.071710 -0.071704 0.373747 3 O -0.058566 0.266726 8.194625 0.272009 -0.046017 -0.029441 4 C -0.046056 -0.071710 0.272009 4.903164 0.330127 0.006273 5 C 0.271935 -0.071704 -0.046017 0.330127 4.903386 0.006289 6 H -0.029415 0.373747 -0.029441 0.006273 0.006289 0.583188 7 H -0.052950 0.360228 -0.052984 -0.004238 -0.004277 -0.061698 8 H 0.002378 0.006285 -0.036728 0.373146 -0.025453 -0.000101 9 H 0.000363 0.002426 -0.041295 0.361961 -0.042627 -0.000527 10 H -0.041309 0.002404 0.000339 -0.042698 0.361972 -0.000527 11 H -0.036652 0.006299 0.002381 -0.025439 0.373183 -0.000102 7 8 9 10 11 1 O -0.052950 0.002378 0.000363 -0.041309 -0.036652 2 C 0.360228 0.006285 0.002426 0.002404 0.006299 3 O -0.052984 -0.036728 -0.041295 0.000339 0.002381 4 C -0.004238 0.373146 0.361961 -0.042698 -0.025439 5 C -0.004277 -0.025453 -0.042627 0.361972 0.373183 6 H -0.061698 -0.000101 -0.000527 -0.000527 -0.000102 7 H 0.681134 -0.000480 0.005696 0.005730 -0.000479 8 H -0.000480 0.584020 -0.050153 0.004079 -0.007381 9 H 0.005696 -0.050153 0.618596 -0.004273 0.004071 10 H 0.005730 0.004079 -0.004273 0.618602 -0.050091 11 H -0.000479 -0.007381 0.004071 -0.050091 0.583733 Mulliken atomic charges: 1 1 O -0.470917 2 C 0.186291 3 O -0.471049 4 C -0.056539 5 C -0.056815 6 H 0.152316 7 H 0.124317 8 H 0.150386 9 H 0.145763 10 H 0.145770 11 H 0.150478 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.470917 2 C 0.462924 3 O -0.471049 4 C 0.239610 5 C 0.239433 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.683690 2 C 0.891594 3 O -0.683646 4 C 0.432846 5 C 0.432803 6 H -0.043793 7 H -0.120075 8 H -0.043660 9 H -0.069482 10 H -0.069537 11 H -0.043360 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.683690 2 C 0.727726 3 O -0.683646 4 C 0.319704 5 C 0.319906 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 334.9718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2525 Y= 0.0026 Z= 1.0091 Tot= 1.6084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7734 YY= -34.0760 ZZ= -29.4866 XY= 0.0061 XZ= -0.6184 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0053 YY= -4.2973 ZZ= 0.2920 XY= 0.0061 XZ= -0.6184 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1224 YYY= 0.0133 ZZZ= -0.7060 XYY= 4.0103 XXY= -0.0076 XXZ= -1.4924 XZZ= 0.0379 YZZ= -0.0013 YYZ= 0.4537 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.7420 YYYY= -179.4094 ZZZZ= -51.9750 XXXY= 0.0095 XXXZ= 1.2347 YYYX= 0.0081 YYYZ= -0.0076 ZZZX= 0.1583 ZZZY= 0.0006 XXYY= -59.7577 XXZZ= -38.8030 YYZZ= -36.7088 XXYZ= -0.0047 YYXZ= -1.1218 ZZXY= -0.0012 N-N= 1.938184160695D+02 E-N=-1.015302344644D+03 KE= 2.660156606522D+02 Exact polarizability: 42.541 0.005 32.916 -0.421 0.003 33.132 Approx polarizability: 54.589 0.007 45.277 0.540 -0.001 45.540 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000086669 0.000400140 -0.000830639 2 6 -0.000213511 0.000001066 0.001519290 3 8 -0.000086038 -0.000400946 -0.000826664 4 6 0.000233535 0.000239973 0.000795319 5 6 0.000234915 -0.000239574 0.000796168 6 1 -0.000050039 -0.000000022 -0.000046382 7 1 0.000018497 -0.000000637 -0.000597933 8 1 0.000067966 -0.000066848 -0.000081342 9 1 -0.000093495 0.000076198 -0.000323937 10 1 -0.000093219 -0.000076395 -0.000324382 11 1 0.000068057 0.000067045 -0.000079499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519290 RMS 0.000432994 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= 1.9100779534D-04 Isotropic polarizability= 36.24 Bohr**3. 1 2 3 1 0.425437D+02 2 0.535272D-02 0.329314D+02 3 -0.381311D+00 0.349351D-02 0.332411D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.4804968813D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 6.6735821152D-04 Max difference in off-diagonal hyperpolarizabilities= 3.0800138341D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.156765D+02 K= 2 block: 1 2 1 -0.200584D-01 2 0.212337D+02 0.475007D-01 K= 3 block: 1 2 3 1 0.128974D+01 2 -0.527215D-01 0.790703D+01 3 0.208790D+02 0.182491D-01 0.582154D+02 Full mass-weighted force constant matrix: Low frequencies --- -43.4191 -5.7040 -0.0008 0.0007 0.0011 15.6625 Low frequencies --- 17.3020 278.5706 728.8804 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0075406 52.8715648 5.6780734 Diagonal vibrational hyperpolarizability: 12.6057723 -0.7981099 -9.0282432 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 -- -42.3351 278.5706 728.8801 Red. masses -- 2.0480 2.2091 6.0586 Frc consts -- 0.0022 0.1010 1.8964 IR Inten -- 3.2272 12.2151 7.4505 Raman Activ -- 0.2459 0.3912 3.3698 Depolar (P) -- 0.7500 0.5195 0.7500 Depolar (U) -- 0.8571 0.6837 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.02 0.13 0.01 0.03 0.15 -0.21 0.20 -0.02 2 6 0.00 -0.04 0.00 -0.10 0.00 -0.16 0.00 0.12 0.00 3 8 0.02 0.02 -0.13 0.01 -0.03 0.15 0.21 0.20 0.02 4 6 -0.03 0.00 0.15 0.04 0.01 -0.06 0.17 -0.27 0.04 5 6 0.03 0.00 -0.15 0.04 -0.01 -0.06 -0.17 -0.27 -0.04 6 1 0.00 0.00 0.00 0.12 0.00 -0.55 0.00 -0.29 0.00 7 1 0.00 -0.17 0.00 -0.57 0.00 -0.24 0.00 0.14 0.00 8 1 0.15 -0.20 0.40 -0.08 0.03 -0.17 0.12 -0.27 -0.02 9 1 -0.31 0.18 0.32 0.22 0.00 -0.13 0.25 -0.31 0.01 10 1 0.31 0.18 -0.32 0.22 0.00 -0.13 -0.25 -0.32 -0.01 11 1 -0.15 -0.19 -0.40 -0.08 -0.04 -0.17 -0.12 -0.27 0.03 4 5 6 A A A Frequencies -- 736.5575 848.0386 946.6176 Red. masses -- 7.5532 1.1465 3.1385 Frc consts -- 2.4143 0.4858 1.6570 IR Inten -- 1.3106 2.5434 5.4255 Raman Activ -- 2.7282 0.2241 11.9918 Depolar (P) -- 0.7257 0.7423 0.1731 Depolar (U) -- 0.8410 0.8521 0.2951 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.41 0.05 -0.01 0.02 -0.02 0.06 0.01 0.02 2 6 0.24 0.00 -0.12 0.01 0.00 -0.01 0.03 0.00 -0.02 3 8 -0.04 -0.42 0.05 -0.01 -0.02 -0.02 0.06 -0.01 0.02 4 6 -0.11 -0.10 -0.02 -0.01 0.00 0.07 -0.11 0.28 -0.02 5 6 -0.10 0.11 -0.02 -0.01 -0.01 0.07 -0.10 -0.28 -0.02 6 1 0.11 0.00 0.14 -0.02 0.00 0.05 0.00 -0.01 0.05 7 1 0.59 0.00 -0.08 0.08 0.00 0.00 0.14 0.00 0.00 8 1 0.09 -0.10 0.12 -0.09 0.45 -0.24 0.09 0.43 0.06 9 1 -0.12 0.15 0.08 0.19 -0.40 -0.17 -0.03 0.44 0.01 10 1 -0.11 -0.14 0.08 0.19 0.40 -0.17 -0.02 -0.44 0.01 11 1 0.09 0.10 0.12 -0.08 -0.45 -0.24 0.10 -0.43 0.06 7 8 9 A A A Frequencies -- 951.2502 992.8211 1077.1898 Red. masses -- 3.2483 5.2433 7.1139 Frc consts -- 1.7318 3.0451 4.8634 IR Inten -- 86.7765 25.4224 42.5745 Raman Activ -- 1.4781 10.4567 0.2575 Depolar (P) -- 0.7492 0.3283 0.7500 Depolar (U) -- 0.8566 0.4943 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.14 0.06 0.10 -0.15 0.08 0.26 0.09 0.03 2 6 0.00 0.31 0.00 0.31 0.00 -0.10 0.00 -0.28 0.00 3 8 -0.01 -0.14 -0.06 0.10 0.15 0.08 -0.26 0.09 -0.03 4 6 0.15 -0.01 0.01 -0.27 -0.11 -0.02 0.34 0.02 0.13 5 6 -0.15 -0.02 -0.02 -0.27 0.11 -0.02 -0.34 0.02 -0.13 6 1 0.00 0.63 0.00 0.40 0.00 -0.24 0.00 0.14 0.00 7 1 0.00 0.13 0.00 0.17 0.00 -0.11 0.00 0.04 0.00 8 1 0.36 0.16 0.09 -0.34 -0.06 -0.12 -0.10 -0.12 -0.12 9 1 0.15 0.11 0.06 -0.17 -0.16 -0.07 0.45 -0.05 0.04 10 1 -0.14 0.10 -0.06 -0.17 0.16 -0.07 -0.45 -0.05 -0.04 11 1 -0.36 0.15 -0.09 -0.34 0.06 -0.12 0.10 -0.12 0.12 10 11 12 A A A Frequencies -- 1119.0837 1169.3393 1196.4586 Red. masses -- 4.5179 1.6025 1.7482 Frc consts -- 3.3336 1.2910 1.4745 IR Inten -- 145.8112 3.8049 64.7020 Raman Activ -- 2.9733 0.9572 2.1288 Depolar (P) -- 0.4404 0.7500 0.7355 Depolar (U) -- 0.6115 0.8571 0.8476 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 0.09 -0.07 0.03 0.02 -0.03 -0.09 0.00 -0.02 2 6 -0.21 0.00 0.27 0.00 -0.03 0.00 0.16 0.00 0.12 3 8 0.20 -0.09 -0.07 -0.03 0.02 0.03 -0.09 0.00 -0.02 4 6 -0.14 -0.09 -0.04 0.06 0.00 -0.14 0.03 0.03 -0.02 5 6 -0.14 0.09 -0.04 -0.06 0.00 0.14 0.03 -0.03 -0.01 6 1 0.13 0.00 -0.30 0.00 -0.24 0.00 0.51 0.00 -0.48 7 1 -0.71 0.00 0.16 0.00 0.25 0.00 -0.50 0.00 0.02 8 1 0.12 0.13 0.03 0.37 -0.21 0.21 0.19 0.14 0.05 9 1 -0.07 -0.04 -0.02 -0.40 0.14 0.07 -0.18 -0.07 0.01 10 1 -0.07 0.04 -0.02 0.40 0.14 -0.07 -0.17 0.07 0.00 11 1 0.12 -0.14 0.03 -0.37 -0.21 -0.21 0.19 -0.14 0.05 13 14 15 A A A Frequencies -- 1232.5492 1250.3044 1266.7152 Red. masses -- 1.1052 1.2116 1.1342 Frc consts -- 0.9893 1.1160 1.0723 IR Inten -- 0.3689 3.1672 1.9564 Raman Activ -- 1.9781 12.6904 19.5067 Depolar (P) -- 0.7500 0.7321 0.7500 Depolar (U) -- 0.8571 0.8453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 -0.02 0.01 -0.02 0.05 -0.01 0.03 -0.05 2 6 0.00 -0.01 0.00 -0.04 0.00 -0.04 0.00 -0.05 0.00 3 8 0.02 0.01 0.02 0.01 0.02 0.05 0.01 0.03 0.05 4 6 0.01 0.00 -0.06 0.01 -0.02 -0.06 0.01 -0.01 0.01 5 6 -0.01 0.00 0.06 0.01 0.02 -0.06 -0.01 -0.01 -0.01 6 1 0.00 0.49 0.00 -0.16 0.00 0.16 0.00 0.52 0.00 7 1 0.00 -0.44 0.00 0.12 0.00 -0.01 0.00 -0.46 0.00 8 1 -0.17 -0.38 0.02 0.40 0.21 0.10 0.21 0.23 0.04 9 1 0.12 0.29 0.03 -0.42 -0.27 -0.02 -0.25 -0.29 -0.02 10 1 -0.12 0.30 -0.03 -0.42 0.26 -0.02 0.25 -0.30 0.02 11 1 0.17 -0.39 -0.02 0.39 -0.20 0.10 -0.22 0.23 -0.04 16 17 18 A A A Frequencies -- 1359.7751 1381.5915 1448.4013 Red. masses -- 1.2218 1.3011 1.2940 Frc consts -- 1.3310 1.4633 1.5994 IR Inten -- 0.0082 1.3834 18.6231 Raman Activ -- 6.4093 10.3695 4.1371 Depolar (P) -- 0.7500 0.7062 0.7500 Depolar (U) -- 0.8571 0.8278 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.03 0.01 -0.03 -0.03 0.00 0.02 -0.02 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.12 0.00 3 8 0.04 -0.03 -0.01 -0.03 0.03 0.00 -0.02 -0.02 0.01 4 6 0.04 0.07 0.01 -0.02 -0.10 0.00 0.04 0.05 0.01 5 6 -0.04 0.07 -0.01 -0.02 0.10 0.00 -0.04 0.05 -0.01 6 1 0.00 0.30 0.00 -0.02 0.00 0.02 0.00 -0.55 0.00 7 1 0.00 0.46 0.00 0.04 0.00 -0.01 0.00 -0.66 0.00 8 1 -0.26 -0.30 -0.02 0.34 0.33 0.03 -0.10 -0.19 0.03 9 1 -0.24 -0.35 -0.06 0.33 0.38 0.08 -0.10 -0.23 -0.06 10 1 0.24 -0.35 0.06 0.33 -0.38 0.08 0.10 -0.23 0.06 11 1 0.26 -0.30 0.02 0.34 -0.33 0.03 0.10 -0.19 -0.03 19 20 21 A A A Frequencies -- 1547.8384 1553.2294 1573.2477 Red. masses -- 1.0949 1.0821 1.1120 Frc consts -- 1.5455 1.5381 1.6216 IR Inten -- 0.4373 4.3792 2.9914 Raman Activ -- 15.7242 6.5570 15.8119 Depolar (P) -- 0.7500 0.7250 0.5888 Depolar (U) -- 0.8571 0.8406 0.7412 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.04 0.00 -0.02 -0.08 0.00 0.03 3 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.05 0.03 0.00 0.04 -0.03 0.01 0.03 -0.02 0.00 5 6 0.05 0.03 0.01 0.04 0.03 0.01 0.03 0.02 0.00 6 1 0.00 0.04 0.00 -0.18 0.00 0.34 0.25 0.00 -0.52 7 1 0.00 0.07 0.00 -0.39 0.00 -0.06 0.59 0.00 0.11 8 1 0.28 -0.19 0.35 -0.22 0.20 -0.30 -0.13 0.13 -0.20 9 1 0.37 -0.23 -0.24 -0.29 0.22 0.20 -0.21 0.13 0.14 10 1 -0.38 -0.23 0.24 -0.29 -0.21 0.20 -0.21 -0.13 0.14 11 1 -0.28 -0.20 -0.36 -0.22 -0.19 -0.29 -0.13 -0.13 -0.20 22 23 24 A A A Frequencies -- 2944.1606 3020.1802 3035.8657 Red. masses -- 1.0719 1.0717 1.0682 Frc consts -- 5.4744 5.7594 5.8005 IR Inten -- 120.8285 30.5404 96.6031 Raman Activ -- 88.5663 39.2890 156.7962 Depolar (P) -- 0.2485 0.7498 0.0802 Depolar (U) -- 0.3980 0.8570 0.1485 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.03 -0.04 0.02 -0.03 0.04 5 6 0.00 0.00 0.00 0.02 0.03 0.04 0.02 0.03 0.04 6 1 0.11 0.00 0.08 0.00 0.00 0.00 -0.02 0.00 -0.01 7 1 0.14 0.00 -0.98 0.00 0.01 0.00 0.01 0.00 -0.06 8 1 0.01 -0.01 -0.01 0.07 -0.04 -0.11 -0.11 0.07 0.16 9 1 0.01 -0.02 0.04 0.20 -0.24 0.61 -0.19 0.24 -0.60 10 1 0.01 0.02 0.04 -0.20 -0.25 -0.62 -0.19 -0.24 -0.59 11 1 0.01 0.01 -0.01 -0.07 -0.04 0.11 -0.11 -0.07 0.16 25 26 27 A A A Frequencies -- 3105.8145 3122.2447 3132.5008 Red. masses -- 1.0952 1.0986 1.0953 Frc consts -- 6.2245 6.3099 6.3323 IR Inten -- 7.6591 57.2459 40.6631 Raman Activ -- 59.5236 104.0163 122.1745 Depolar (P) -- 0.7500 0.5182 0.2338 Depolar (U) -- 0.8571 0.6826 0.3790 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.07 0.00 -0.05 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.05 -0.02 0.02 0.05 0.01 0.00 -0.01 5 6 0.03 0.02 -0.05 -0.03 -0.02 0.06 0.01 0.01 -0.01 6 1 0.00 0.00 0.00 0.20 0.00 0.11 0.83 0.00 0.49 7 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 0.10 8 1 0.39 -0.28 -0.51 0.36 -0.26 -0.48 -0.09 0.06 0.12 9 1 -0.04 0.05 -0.11 -0.06 0.08 -0.16 0.01 -0.01 0.02 10 1 0.04 0.05 0.10 -0.06 -0.08 -0.17 0.01 0.01 0.02 11 1 -0.38 -0.27 0.50 0.37 0.27 -0.49 -0.09 -0.06 0.12 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 74.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 229.78613 241.92907 424.04028 X -0.00140 0.99993 -0.01169 Y 1.00000 0.00140 0.00008 Z -0.00010 0.01169 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37693 0.35801 0.20426 Rotational constants (GHZ): 7.85400 7.45979 4.25606 1 imaginary frequencies ignored. Zero-point vibrational energy 245349.5 (Joules/Mol) 58.63993 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 400.80 1048.69 1059.74 1220.14 1361.97 (Kelvin) 1368.64 1428.45 1549.83 1610.11 1682.42 1721.44 1773.36 1798.91 1822.52 1956.41 1987.80 2083.92 2226.99 2234.75 2263.55 4235.99 4345.36 4367.93 4468.57 4492.21 4506.96 Zero-point correction= 0.093449 (Hartree/Particle) Thermal correction to Energy= 0.097284 Thermal correction to Enthalpy= 0.098229 Thermal correction to Gibbs Free Energy= 0.066646 Sum of electronic and zero-point Energies= -268.250397 Sum of electronic and thermal Energies= -268.246561 Sum of electronic and thermal Enthalpies= -268.245617 Sum of electronic and thermal Free Energies= -268.277199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.047 13.073 66.470 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 24.670 Vibrational 59.269 7.111 2.978 Vibration 1 0.679 1.713 1.542 Q Log10(Q) Ln(Q) Total Bot 0.221220D-30 -30.655175 -70.586149 Total V=0 0.212883D+13 12.328140 28.386592 Vib (Bot) 0.160747D-42 -42.793857 -98.536498 Vib (Bot) 1 0.690692D+00 -0.160715 -0.370061 Vib (V=0) 0.154688D+01 0.189458 0.436243 Vib (V=0) 1 0.135268D+01 0.131194 0.302085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398626 17.035967 Rotational 0.549612D+05 4.740056 10.914382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000214064 -0.000087589 -0.000087909 2 6 0.000045232 0.000158286 -0.000034303 3 8 0.000022059 -0.000085560 0.000232313 4 6 -0.000081782 0.000104703 -0.000282982 5 6 0.000247574 0.000104500 0.000158504 6 1 0.000049821 0.000004380 -0.000037273 7 1 0.000044597 -0.000089439 -0.000033106 8 1 -0.000056295 0.000002628 0.000033195 9 1 0.000000008 -0.000057726 0.000009581 10 1 -0.000009500 -0.000057365 -0.000002294 11 1 -0.000047650 0.000003182 0.000044274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282982 RMS 0.000106834 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000214( 1) -0.000088( 12) -0.000088( 23) 2 C 0.000045( 2) 0.000158( 13) -0.000034( 24) 3 O 0.000022( 3) -0.000086( 14) 0.000232( 25) 4 C -0.000082( 4) 0.000105( 15) -0.000283( 26) 5 C 0.000248( 5) 0.000105( 16) 0.000159( 27) 6 H 0.000050( 6) 0.000004( 17) -0.000037( 28) 7 H 0.000045( 7) -0.000089( 18) -0.000033( 29) 8 H -0.000056( 8) 0.000003( 19) 0.000033( 30) 9 H 0.000000( 9) -0.000058( 20) 0.000010( 31) 10 H -0.000009( 10) -0.000057( 21) -0.000002( 32) 11 H -0.000048( 11) 0.000003( 22) 0.000044( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000282982 RMS 0.000106834 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 --- -0.00023 0.00733 0.03434 0.05591 0.05819 Eigenvalues --- 0.06385 0.07869 0.08144 0.09234 0.11692 Eigenvalues --- 0.11929 0.16282 0.17486 0.17717 0.20679 Eigenvalues --- 0.22401 0.28030 0.43301 0.51863 0.58177 Eigenvalues --- 0.59887 0.71615 0.75240 0.76428 0.80613 Eigenvalues --- 0.90489 0.93576 Eigenvalue 1 out of range, new value = 0.000230 Eigenvector: 1 X1 0.12623 Y1 -0.24123 Z1 -0.01672 X2 -0.03331 Y2 -0.00025 Z2 -0.04450 X3 -0.05189 Y3 0.24287 Z3 0.11634 X4 0.05674 Y4 -0.07635 Z4 -0.02582 X5 -0.04048 Y5 0.07624 Z5 0.04730 X6 0.02456 Y6 -0.00101 Z6 0.03156 X7 -0.19040 Y7 -0.00095 Z7 -0.25311 X8 -0.12592 Y8 -0.37661 Z8 -0.06508 X9 0.40525 Y9 -0.12687 Z9 -0.14748 X10 -0.25511 Y10 0.12576 Z10 0.34646 X11 -0.02689 Y11 0.37594 Z11 -0.13775 Angle between quadratic step and forces= 78.57 degrees. Linear search not attempted -- first point. TrRot= 0.000057 0.000086 0.000099 -0.472131 -0.000111 0.472237 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.77267 -0.00021 0.00000 0.00032 0.00057 -1.77210 Y1 -0.60670 -0.00009 0.00000 -0.00141 -0.00158 -0.60828 Z1 -1.33889 -0.00009 0.00000 -0.00033 -0.00038 -1.33927 X2 -1.75850 0.00005 0.00000 -0.00003 -0.00007 -1.75857 Y2 -0.37247 0.00016 0.00000 0.00006 0.00002 -0.37245 Z2 1.31313 -0.00003 0.00000 -0.00041 -0.00046 1.31267 X3 0.78035 0.00002 0.00000 -0.00024 -0.00032 0.78003 Y3 -0.60490 -0.00009 0.00000 0.00161 0.00188 -0.60301 Z3 2.08060 0.00023 0.00000 0.00124 0.00145 2.08205 X4 2.21373 -0.00008 0.00000 0.00010 0.00007 2.21379 Y4 0.66058 0.00010 0.00000 -0.00025 0.00008 0.66066 Z4 0.18134 -0.00028 0.00000 -0.00062 -0.00033 0.18101 X5 0.45336 0.00025 0.00000 0.00011 0.00031 0.45367 Y5 0.66250 0.00010 0.00000 0.00070 0.00073 0.66323 Z5 -2.17350 0.00016 0.00000 0.00067 0.00078 -2.17272 X6 -2.86311 0.00005 0.00000 0.00081 0.00086 -2.86225 Y6 -1.90950 0.00000 0.00000 -0.00035 -0.00046 -1.90996 Z6 2.13860 -0.00004 0.00000 -0.00030 -0.00039 2.13821 X7 -2.53848 0.00004 0.00000 -0.00106 -0.00134 -2.53982 Y7 1.47964 -0.00009 0.00000 -0.00039 -0.00048 1.47917 Z7 1.89448 -0.00003 0.00000 -0.00166 -0.00189 1.89259 X8 3.96982 -0.00006 0.00000 -0.00146 -0.00135 3.96847 Y8 -0.39166 0.00000 0.00000 -0.00262 -0.00213 -0.39379 Z8 -0.10125 0.00003 0.00000 -0.00052 -0.00001 -0.10126 X9 2.68104 0.00000 0.00000 0.00284 0.00255 2.68359 Y9 2.59644 -0.00006 0.00000 -0.00105 -0.00064 2.59580 Z9 0.77370 0.00001 0.00000 -0.00086 -0.00063 0.77307 X10 0.01572 -0.00001 0.00000 -0.00155 -0.00150 0.01423 Y10 2.59949 -0.00006 0.00000 0.00053 0.00048 2.59997 Z10 -2.78469 0.00000 0.00000 0.00184 0.00181 -2.78288 X11 1.22203 -0.00005 0.00000 -0.00025 0.00022 1.22225 Y11 -0.38530 0.00000 0.00000 0.00207 0.00209 -0.38321 Z11 -3.78036 0.00004 0.00000 -0.00018 0.00006 -3.78030 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 22:56:29 2010.