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= 172. 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 16-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; -------------------------------------- 1,3,5-Trioxane (alpha-Trioxymethylene) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.04094 -0.58835 -0.7732 C -0.99054 -0.58514 0.6437 O 0.34361 -0.61971 1.10344 C 1.02165 0.57445 0.75715 O 0.52565 1.1105 -0.45607 C 0.08793 0.0784 -1.31357 H -1.4804 -1.49397 0.99773 H -1.50832 0.30421 1.03642 H 2.08426 0.30549 0.6798 H 0.87834 1.35875 1.51326 H -0.21572 0.5431 -2.25336 H 0.90099 -0.64332 -1.49092 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 -1.040938 -0.588354 -0.773198 2 6 0 -0.990535 -0.585138 0.643696 3 8 0 0.343610 -0.619710 1.103438 4 6 0 1.021649 0.574450 0.757153 5 8 0 0.525649 1.110499 -0.456066 6 6 0 0.087931 0.078396 -1.313571 7 1 0 -1.480396 -1.493968 0.997728 8 1 0 -1.508318 0.304212 1.036424 9 1 0 2.084264 0.305493 0.679798 10 1 0 0.878343 1.358748 1.513262 11 1 0 -0.215725 0.543101 -2.253362 12 1 0 0.900986 -0.643324 -1.490915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.417794 0.000000 3 O 2.332321 1.411560 0.000000 4 C 2.819283 2.325167 1.416216 0.000000 5 O 2.332567 2.526555 2.336411 1.416074 0.000000 6 C 1.418063 2.331150 2.528766 2.325037 1.411435 7 H 2.037017 1.091455 2.025463 3.255220 3.594577 8 H 2.071195 1.101488 2.070691 2.559640 2.648518 9 H 3.560484 3.201392 2.016270 1.098850 2.089857 10 H 3.564091 2.833292 2.090022 1.098800 2.016005 11 H 2.037659 3.204092 3.596262 3.255039 2.025302 12 H 2.071040 2.852684 2.653657 2.559560 2.070673 6 7 8 9 10 6 C 0.000000 7 H 3.205320 0.000000 8 H 2.849821 1.798813 0.000000 9 H 2.830272 4.005738 3.610239 0.000000 10 H 3.202349 3.737301 2.652465 1.805063 0.000000 11 H 1.091497 4.039632 3.542677 3.734948 4.006211 12 H 1.101540 3.547945 3.618012 2.648093 3.610248 11 12 11 H 0.000000 12 H 1.798881 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] Deg. of freedom 30 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 1.423916 0.002728 -0.001700 2 6 0 0.614547 1.129279 0.291463 3 8 0 -0.596902 1.084920 -0.431672 4 6 0 -1.395361 -0.002587 -0.001023 5 8 0 -0.592878 -1.085569 0.433070 6 6 0 0.618421 -1.128139 -0.290181 7 1 0 1.153841 2.021542 -0.031498 8 1 0 0.413539 1.176624 1.373420 9 1 0 -2.019540 -0.277324 -0.862645 10 1 0 -2.024734 0.268530 0.857899 11 1 0 1.160799 -2.017526 0.035673 12 1 0 0.417364 -1.179804 -1.371984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4503827 5.0220528 3.0239067 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 2.690811283178 0.005154976253 -0.003211898058 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 2.690811283178 0.005154976253 -0.003211898058 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 2.690811283178 0.005154976253 -0.003211898058 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 2.690811283178 0.005154976253 -0.003211898058 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.161325850291 2.134028556834 0.550785929049 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 1.161325850291 2.134028556834 0.550785929049 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 1.161325850291 2.134028556834 0.550785929049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.161325850291 2.134028556834 0.550785929049 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -1.127981024161 2.050202029113 -0.815742622085 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 -1.127981024161 2.050202029113 -0.815742622085 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 -1.127981024161 2.050202029113 -0.815742622085 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -1.127981024161 2.050202029113 -0.815742622085 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.636851042501 -0.004888704206 -0.001933928371 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 -2.636851042501 -0.004888704206 -0.001933928371 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 -2.636851042501 -0.004888704206 -0.001933928371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.636851042501 -0.004888704206 -0.001933928371 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 -1.120376281139 -2.051427220496 0.818383563936 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 O5 Shell 18 SP 3 bf 62 - 65 -1.120376281139 -2.051427220496 0.818383563936 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 O5 Shell 19 SP 1 bf 66 - 69 -1.120376281139 -2.051427220496 0.818383563936 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 -1.120376281139 -2.051427220496 0.818383563936 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.168645998802 -2.131873005402 -0.548363278462 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 C6 Shell 22 SP 3 bf 77 - 80 1.168645998802 -2.131873005402 -0.548363278462 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 C6 Shell 23 SP 1 bf 81 - 84 1.168645998802 -2.131873005402 -0.548363278462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.168645998802 -2.131873005402 -0.548363278462 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.180443346269 3.820160368906 -0.059522288142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 2.180443346269 3.820160368906 -0.059522288142 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.781475241422 2.223497279219 2.595388207329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.781475241422 2.223497279219 2.595388207329 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.816377411322 -0.524066419812 -1.630162850417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.816377411322 -0.524066419812 -1.630162850417 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.826192688995 0.507447570603 1.621193658742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.826192688995 0.507447570603 1.621193658742 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.193591819075 -3.812571987171 0.067412951484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.193591819075 -3.812571987171 0.067412951484 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.788703030973 -2.229506174059 -2.592674362633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.788703030973 -2.229506174059 -2.592674362633 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 270.5078011164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -343.557906876 A.U. after 13 cycles Convg = 0.5580D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 204 with in-core refinement. Isotropic polarizability for W= 0.000000 39.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17064 -19.17044 -19.15520 -10.29331 -10.28787 Alpha occ. eigenvalues -- -10.28779 -1.11653 -1.02319 -1.01623 -0.72221 Alpha occ. eigenvalues -- -0.71999 -0.58120 -0.54783 -0.53788 -0.51812 Alpha occ. eigenvalues -- -0.45347 -0.45259 -0.42612 -0.40467 -0.36716 Alpha occ. eigenvalues -- -0.35087 -0.29748 -0.27513 -0.25971 Alpha virt. eigenvalues -- 0.09210 0.11647 0.13004 0.13659 0.14544 Alpha virt. eigenvalues -- 0.14806 0.15560 0.17261 0.21404 0.22386 Alpha virt. eigenvalues -- 0.24183 0.26342 0.49173 0.51023 0.51531 Alpha virt. eigenvalues -- 0.54453 0.54475 0.55885 0.58364 0.70391 Alpha virt. eigenvalues -- 0.74968 0.76241 0.80679 0.82343 0.83160 Alpha virt. eigenvalues -- 0.84764 0.86947 0.89563 0.91378 0.92078 Alpha virt. eigenvalues -- 0.94904 1.05920 1.08441 1.11365 1.12142 Alpha virt. eigenvalues -- 1.18880 1.26108 1.30774 1.32701 1.35394 Alpha virt. eigenvalues -- 1.44579 1.45736 1.52825 1.61402 1.69287 Alpha virt. eigenvalues -- 1.72263 1.73645 1.81798 1.93544 1.93631 Alpha virt. eigenvalues -- 1.96482 2.00175 2.00622 2.02052 2.06217 Alpha virt. eigenvalues -- 2.07989 2.15505 2.25086 2.26747 2.32018 Alpha virt. eigenvalues -- 2.33288 2.43968 2.44628 2.47886 2.52378 Alpha virt. eigenvalues -- 2.59625 2.65011 2.76807 2.87796 2.90198 Alpha virt. eigenvalues -- 2.93358 2.93830 3.84664 3.97854 4.08369 Alpha virt. eigenvalues -- 4.27760 4.30235 4.40077 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17064 -19.17044 -19.15520 -10.29331 -10.28787 1 1 O 1S -0.00007 -0.00007 0.99271 0.00010 -0.00011 2 2S -0.00003 -0.00003 0.02578 0.00047 -0.00019 3 2PX 0.00000 0.00000 -0.00089 -0.00006 0.00001 4 2PY -0.00001 0.00001 0.00000 0.00000 0.00010 5 2PZ -0.00003 0.00003 0.00000 0.00000 0.00004 6 3S 0.00050 0.00050 0.01306 -0.00277 0.00207 7 3PX -0.00016 -0.00016 -0.00051 0.00110 0.00012 8 3PY 0.00011 -0.00010 0.00000 0.00000 -0.00048 9 3PZ 0.00018 -0.00017 0.00000 0.00000 -0.00027 10 4XX -0.00008 -0.00008 -0.00825 0.00018 -0.00037 11 4YY -0.00002 -0.00002 -0.00827 0.00034 -0.00050 12 4ZZ -0.00003 -0.00003 -0.00819 0.00024 -0.00006 13 4XY -0.00006 0.00006 0.00000 0.00000 -0.00029 14 4XZ 0.00002 -0.00002 0.00000 0.00000 -0.00005 15 4YZ -0.00002 -0.00002 -0.00004 -0.00004 -0.00012 16 2 C 1S 0.00001 0.00001 0.00002 -0.00039 -0.05253 17 2S 0.00014 0.00026 0.00028 -0.00051 -0.00300 18 2PX 0.00001 -0.00028 0.00022 0.00003 0.00013 19 2PY -0.00001 0.00002 -0.00027 -0.00002 0.00009 20 2PZ 0.00006 -0.00022 -0.00008 -0.00019 0.00001 21 3S -0.00061 -0.00199 -0.00216 0.00262 0.00194 22 3PX 0.00013 0.00079 -0.00071 -0.00135 -0.00051 23 3PY 0.00036 -0.00019 0.00085 -0.00156 -0.00127 24 3PZ -0.00001 0.00077 0.00033 0.00029 0.00012 25 4XX -0.00004 0.00023 0.00018 0.00015 0.00037 26 4YY -0.00005 0.00004 0.00019 0.00000 0.00058 27 4ZZ -0.00001 0.00011 0.00004 -0.00002 0.00036 28 4XY 0.00000 -0.00003 -0.00016 0.00009 -0.00003 29 4XZ -0.00002 0.00015 -0.00003 0.00006 0.00002 30 4YZ -0.00001 -0.00001 0.00005 0.00007 0.00009 31 3 O 1S -0.00519 0.99270 0.00005 -0.00004 -0.00002 32 2S -0.00020 0.02582 0.00001 0.00013 -0.00012 33 2PX -0.00004 0.00020 -0.00001 0.00013 -0.00006 34 2PY 0.00003 -0.00057 0.00002 0.00000 0.00006 35 2PZ -0.00002 0.00071 0.00002 0.00002 -0.00001 36 3S 0.00047 0.01277 0.00018 0.00065 -0.00028 37 3PX 0.00030 0.00019 0.00015 -0.00096 0.00026 38 3PY -0.00013 -0.00028 -0.00010 0.00016 -0.00006 39 3PZ 0.00017 0.00020 -0.00008 -0.00048 0.00002 40 4XX -0.00002 -0.00823 -0.00005 -0.00013 -0.00001 41 4YY -0.00009 -0.00820 -0.00003 -0.00027 0.00001 42 4ZZ 0.00001 -0.00821 -0.00002 0.00004 -0.00015 43 4XY -0.00002 -0.00004 0.00004 -0.00025 -0.00010 44 4XZ 0.00002 -0.00003 -0.00003 0.00000 0.00000 45 4YZ 0.00003 0.00005 -0.00002 0.00025 -0.00001 46 4 C 1S 0.00000 0.00000 -0.00002 0.99310 0.00028 47 2S 0.00020 0.00020 -0.00008 0.04889 -0.00028 48 2PX 0.00017 0.00017 -0.00001 0.00110 0.00006 49 2PY -0.00029 0.00029 0.00000 0.00000 0.00000 50 2PZ 0.00015 -0.00015 0.00000 0.00000 0.00014 51 3S -0.00172 -0.00174 0.00034 -0.01462 0.00098 52 3PX -0.00045 -0.00045 0.00009 -0.00095 0.00047 53 3PY 0.00085 -0.00085 0.00000 0.00000 -0.00041 54 3PZ -0.00052 0.00051 0.00000 0.00001 -0.00122 55 4XX 0.00008 0.00008 0.00000 -0.00868 0.00011 56 4YY 0.00021 0.00022 -0.00003 -0.00866 0.00004 57 4ZZ 0.00002 0.00002 -0.00004 -0.00869 -0.00006 58 4XY -0.00011 0.00011 0.00000 0.00000 -0.00011 59 4XZ 0.00005 -0.00005 0.00000 0.00000 -0.00004 60 4YZ -0.00012 -0.00012 0.00001 0.00000 0.00000 61 5 O 1S 0.99270 0.00515 0.00005 -0.00004 -0.00010 62 2S 0.02582 0.00007 0.00001 0.00013 -0.00013 63 2PX 0.00020 -0.00004 -0.00001 0.00013 -0.00007 64 2PY 0.00057 -0.00002 -0.00002 0.00000 0.00008 65 2PZ -0.00071 0.00001 -0.00002 -0.00002 0.00000 66 3S 0.01276 0.00060 0.00018 0.00064 0.00210 67 3PX 0.00018 0.00030 0.00015 -0.00096 0.00024 68 3PY 0.00027 0.00014 0.00010 -0.00017 -0.00031 69 3PZ -0.00020 -0.00017 0.00008 0.00048 0.00021 70 4XX -0.00823 -0.00011 -0.00005 -0.00013 -0.00053 71 4YY -0.00820 -0.00017 -0.00003 -0.00026 -0.00009 72 4ZZ -0.00821 -0.00008 -0.00002 0.00004 -0.00017 73 4XY 0.00004 0.00002 -0.00004 0.00026 0.00003 74 4XZ 0.00003 -0.00002 0.00003 0.00000 0.00032 75 4YZ 0.00005 0.00003 -0.00002 0.00025 0.00009 76 6 C 1S 0.00001 0.00001 0.00002 -0.00040 0.99168 77 2S 0.00026 0.00014 0.00028 -0.00051 0.04866 78 2PX -0.00028 0.00001 0.00022 0.00003 -0.00045 79 2PY -0.00002 0.00001 0.00027 0.00002 0.00082 80 2PZ 0.00022 -0.00005 0.00008 0.00020 0.00050 81 3S -0.00199 -0.00063 -0.00216 0.00263 -0.01425 82 3PX 0.00079 0.00014 -0.00070 -0.00135 0.00065 83 3PY 0.00020 -0.00035 -0.00086 0.00156 -0.00113 84 3PZ -0.00077 0.00001 -0.00032 -0.00030 0.00022 85 4XX 0.00023 -0.00004 0.00018 0.00015 -0.00864 86 4YY 0.00004 -0.00005 0.00019 0.00000 -0.00870 87 4ZZ 0.00011 0.00000 0.00004 -0.00002 -0.00877 88 4XY 0.00003 0.00000 0.00016 -0.00009 0.00001 89 4XZ -0.00015 0.00002 0.00003 -0.00006 -0.00003 90 4YZ -0.00001 -0.00001 0.00005 0.00007 -0.00002 91 7 H 1S 0.00001 0.00014 0.00012 0.00005 0.00008 92 2S -0.00010 0.00019 0.00009 0.00062 0.00031 93 8 H 1S 0.00010 0.00005 0.00010 -0.00032 -0.00015 94 2S 0.00005 -0.00002 -0.00002 -0.00037 -0.00029 95 9 H 1S 0.00007 0.00011 -0.00001 -0.00008 -0.00014 96 2S -0.00002 0.00009 -0.00005 0.00259 -0.00065 97 10 H 1S 0.00011 0.00007 -0.00001 -0.00008 0.00009 98 2S 0.00009 -0.00002 -0.00005 0.00259 0.00052 99 11 H 1S 0.00014 0.00001 0.00012 0.00005 -0.00020 100 2S 0.00019 -0.00010 0.00009 0.00062 0.00211 101 12 H 1S 0.00005 0.00010 0.00011 -0.00032 0.00006 102 2S -0.00002 0.00006 -0.00002 -0.00038 0.00287 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.28779 -1.11653 -1.02319 -1.01623 -0.72221 1 1 O 1S -0.00012 -0.09210 0.00146 -0.17717 0.00050 2 2S -0.00022 0.19789 -0.00321 0.38892 -0.00114 3 2PX 0.00001 -0.06552 0.00079 -0.08492 0.00024 4 2PY -0.00009 -0.00015 -0.02986 -0.00043 -0.22418 5 2PZ -0.00004 0.00017 -0.00002 0.00029 -0.06482 6 3S 0.00231 0.20417 -0.00326 0.39837 -0.00140 7 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0.00026 0.00020 0.00225 -0.00007 -0.00004 80 2PZ 0.00339 0.02014 -0.00013 -0.00496 0.00195 81 3S -0.06320 0.01601 -0.00034 0.00381 0.00182 82 3PX -0.01617 0.00033 0.00073 0.01691 -0.00013 83 3PY -0.00009 0.00047 0.00962 -0.00012 -0.00002 84 3PZ -0.00013 0.00720 -0.00006 0.00258 0.00074 85 4XX 0.00282 0.00068 0.00007 0.00637 -0.00002 86 4YY -0.00127 -0.00264 0.00000 -0.00029 0.00001 87 4ZZ 0.00118 0.00189 -0.00006 -0.00215 -0.00007 88 4XY -0.00007 0.00004 0.00320 0.00000 0.00000 89 4XZ 0.00254 0.00183 -0.00002 0.00003 0.00008 90 4YZ -0.00001 0.00000 0.00072 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 -0.00002 0.00025 -0.00009 0.00000 93 8 H 1S 0.00001 0.00004 -0.00031 -0.00012 0.00000 94 2S 0.00121 0.00111 -0.00095 -0.00035 0.00002 95 9 H 1S -0.00034 -0.00311 0.00093 -0.00388 0.00002 96 2S 0.00721 -0.01171 0.00407 -0.01936 0.00013 97 10 H 1S -0.00396 -0.00137 -0.00273 -0.00096 0.00009 98 2S -0.01533 -0.00288 -0.01153 -0.00349 0.00055 99 11 H 1S -0.00289 -0.00149 -0.00174 0.00039 0.00012 100 2S -0.01004 -0.00555 -0.00408 0.00181 0.00043 101 12 H 1S -0.00073 -0.00030 -0.00006 -0.00751 -0.00001 102 2S 0.00614 0.00004 -0.00017 -0.03522 -0.00027 71 72 73 74 75 71 4YY 0.00161 72 4ZZ -0.00010 0.00221 73 4XY 0.00000 0.00000 0.00102 74 4XZ 0.00000 0.00000 0.00000 0.00103 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00138 76 6 C 1S 0.00000 -0.00003 0.00000 -0.00016 0.00000 77 2S -0.00012 0.00060 -0.00002 0.00177 -0.00001 78 2PX -0.00042 0.00203 -0.00009 0.00253 -0.00004 79 2PY 0.00000 0.00000 0.00120 0.00002 0.00031 80 2PZ 0.00008 -0.00013 -0.00002 0.00008 -0.00001 81 3S 0.00010 0.00125 -0.00001 0.00058 0.00000 82 3PX -0.00116 0.00241 0.00000 0.00012 0.00000 83 3PY 0.00001 0.00000 0.00058 0.00001 0.00016 84 3PZ 0.00015 -0.00047 0.00000 0.00005 0.00000 85 4XX -0.00004 0.00028 0.00000 0.00011 -0.00001 86 4YY 0.00002 -0.00003 0.00000 -0.00007 0.00000 87 4ZZ 0.00001 -0.00004 -0.00001 0.00001 0.00000 88 4XY -0.00001 0.00000 0.00000 0.00000 0.00010 89 4XZ -0.00002 -0.00002 -0.00001 0.00008 0.00000 90 4YZ 0.00000 0.00000 0.00008 0.00000 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00001 -0.00001 -0.00001 0.00001 95 9 H 1S -0.00001 -0.00001 0.00000 0.00006 0.00001 96 2S -0.00016 -0.00053 -0.00009 0.00014 -0.00002 97 10 H 1S 0.00004 0.00001 0.00008 0.00003 0.00002 98 2S -0.00002 0.00037 0.00014 0.00009 0.00006 99 11 H 1S 0.00003 -0.00001 0.00009 -0.00001 0.00000 100 2S 0.00039 -0.00008 0.00023 -0.00004 -0.00002 101 12 H 1S 0.00000 0.00004 0.00000 0.00005 0.00000 102 2S -0.00005 -0.00036 -0.00001 0.00002 0.00002 76 77 78 79 80 76 6 C 1S 2.04932 77 2S -0.01379 0.33691 78 2PX 0.00000 0.00000 0.33823 79 2PY 0.00000 0.00000 0.00000 0.38353 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.42451 81 3S -0.02741 0.20436 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.05694 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07782 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.07515 85 4XX -0.00115 -0.00475 0.00000 0.00000 0.00000 86 4YY -0.00130 -0.00158 0.00000 0.00000 0.00000 87 4ZZ -0.00135 -0.00146 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00004 0.00059 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00012 -0.00001 -0.00014 0.00005 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00015 -0.00011 -0.00001 0.00009 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00015 0.00062 0.00006 0.00006 99 11 H 1S -0.00196 0.03496 0.02577 0.06659 0.01104 100 2S -0.00145 0.02133 0.01419 0.03587 0.00780 101 12 H 1S -0.00183 0.03147 0.00376 -0.00011 0.09602 102 2S -0.00079 0.01146 0.00251 -0.00024 0.06005 81 82 83 84 85 81 3S 0.22868 82 3PX 0.00000 0.04771 83 3PY 0.00000 0.00000 0.06210 84 3PZ 0.00000 0.00000 0.00000 0.05297 85 4XX -0.00565 0.00000 0.00000 0.00000 0.00285 86 4YY -0.00153 0.00000 0.00000 0.00000 -0.00027 87 4ZZ 0.00233 0.00000 0.00000 0.00000 -0.00045 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00014 0.00002 0.00025 0.00002 0.00000 92 2S 0.00128 0.00009 0.00191 0.00017 -0.00001 93 8 H 1S -0.00010 -0.00003 0.00034 -0.00037 0.00000 94 2S -0.00116 -0.00016 0.00277 -0.00203 0.00005 95 9 H 1S -0.00015 -0.00066 -0.00001 -0.00017 0.00000 96 2S -0.00124 -0.00421 -0.00007 -0.00041 -0.00016 97 10 H 1S 0.00014 0.00045 0.00005 0.00002 0.00000 98 2S 0.00137 0.00377 0.00083 -0.00006 0.00003 99 11 H 1S 0.03733 0.01438 0.03668 0.00320 -0.00100 100 2S 0.02190 0.01255 0.02869 0.00323 -0.00063 101 12 H 1S 0.04628 0.00206 -0.00007 0.04088 -0.00148 102 2S 0.03329 0.00163 -0.00027 0.02922 -0.00378 86 87 88 89 90 86 4YY 0.00292 87 4ZZ -0.00050 0.00326 88 4XY 0.00000 0.00000 0.00330 89 4XZ 0.00000 0.00000 0.00000 0.00264 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00004 0.00001 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 -0.00007 0.00000 0.00001 -0.00009 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00003 0.00011 0.00001 -0.00002 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 -0.00001 -0.00002 0.00001 0.00000 99 11 H 1S 0.00346 -0.00121 0.00366 0.00042 0.00127 100 2S 0.00425 -0.00344 0.00068 0.00004 0.00029 101 12 H 1S -0.00130 0.00854 -0.00001 0.00077 0.00010 102 2S -0.00435 0.00952 0.00000 0.00016 0.00004 91 92 93 94 95 91 7 H 1S 0.22271 92 2S 0.10609 0.13449 93 8 H 1S -0.00062 -0.00963 0.22312 94 2S -0.01065 -0.03464 0.12057 0.19099 95 9 H 1S 0.00000 0.00000 0.00000 -0.00002 0.22263 96 2S -0.00001 -0.00014 0.00000 -0.00027 0.11346 97 10 H 1S 0.00000 -0.00001 0.00000 0.00059 -0.00063 98 2S -0.00001 -0.00029 0.00058 0.00616 -0.01009 99 11 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 100 2S -0.00001 -0.00028 0.00002 0.00061 -0.00001 101 12 H 1S 0.00000 0.00002 0.00000 -0.00003 0.00000 102 2S 0.00001 0.00060 -0.00003 -0.00070 0.00060 96 97 98 99 100 96 2S 0.16112 97 10 H 1S -0.01009 0.22264 98 2S -0.03409 0.11343 0.16098 99 11 H 1S -0.00001 0.00000 -0.00001 0.22272 100 2S -0.00029 0.00000 -0.00014 0.10614 0.13466 101 12 H 1S 0.00059 0.00000 0.00000 -0.00062 -0.00964 102 2S 0.00623 -0.00002 -0.00027 -0.01066 -0.03469 101 102 101 12 H 1S 0.22313 102 2S 0.12059 0.19100 Gross orbital populations: 1 1 1 O 1S 1.99234 2 2S 0.89480 3 2PX 0.97128 4 2PY 0.82091 5 2PZ 1.13070 6 3S 0.99123 7 3PX 0.58424 8 3PY 0.39484 9 3PZ 0.68882 10 4XX -0.00401 11 4YY 0.01103 12 4ZZ -0.01341 13 4XY 0.01114 14 4XZ 0.00374 15 4YZ 0.00285 16 2 C 1S 1.99195 17 2S 0.70365 18 2PX 0.59989 19 2PY 0.66917 20 2PZ 0.72453 21 3S 0.44941 22 3PX 0.14806 23 3PY 0.21016 24 3PZ 0.24402 25 4XX 0.00460 26 4YY 0.00860 27 4ZZ 0.01118 28 4XY 0.02425 29 4XZ 0.01876 30 4YZ 0.00999 31 3 O 1S 1.99237 32 2S 0.89799 33 2PX 0.88004 34 2PY 0.98882 35 2PZ 1.05179 36 3S 0.99022 37 3PX 0.45467 38 3PY 0.58139 39 3PZ 0.62684 40 4XX 0.00661 41 4YY -0.00212 42 4ZZ -0.01020 43 4XY 0.00581 44 4XZ 0.00790 45 4YZ 0.00530 46 4 C 1S 1.99205 47 2S 0.70409 48 2PX 0.65651 49 2PY 0.57063 50 2PZ 0.76238 51 3S 0.45910 52 3PX 0.18580 53 3PY 0.12627 54 3PZ 0.28178 55 4XX 0.00230 56 4YY 0.00475 57 4ZZ 0.00624 58 4XY 0.02399 59 4XZ 0.02475 60 4YZ 0.01458 61 5 O 1S 1.99236 62 2S 0.89800 63 2PX 0.87927 64 2PY 0.99007 65 2PZ 1.05136 66 3S 0.99020 67 3PX 0.45374 68 3PY 0.58252 69 3PZ 0.62643 70 4XX 0.00667 71 4YY -0.00223 72 4ZZ -0.01019 73 4XY 0.00581 74 4XZ 0.00793 75 4YZ 0.00531 76 6 C 1S 1.99195 77 2S 0.70366 78 2PX 0.60042 79 2PY 0.66837 80 2PZ 0.72476 81 3S 0.44947 82 3PX 0.14841 83 3PY 0.20943 84 3PZ 0.24421 85 4XX 0.00458 86 4YY 0.00857 87 4ZZ 0.01115 88 4XY 0.02428 89 4XZ 0.01870 90 4YZ 0.01006 91 7 H 1S 0.54014 92 2S 0.29871 93 8 H 1S 0.54025 94 2S 0.32501 95 9 H 1S 0.53961 96 2S 0.31297 97 10 H 1S 0.53962 98 2S 0.31287 99 11 H 1S 0.54014 100 2S 0.29874 101 12 H 1S 0.54025 102 2S 0.32507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.269669 0.246478 -0.045940 -0.009866 -0.045795 0.246306 2 C 0.246478 4.651237 0.246709 -0.034905 0.002160 -0.040982 3 O -0.045940 0.246709 8.229182 0.248152 -0.046755 0.002224 4 C -0.009866 -0.034905 0.248152 4.653008 0.248312 -0.034918 5 O -0.045795 0.002160 -0.046755 0.248312 8.228341 0.246901 6 C 0.246306 -0.040982 0.002224 -0.034918 0.246901 4.651273 7 H -0.036576 0.379946 -0.027729 0.004695 0.000164 0.004618 8 H -0.052960 0.363626 -0.047039 -0.004855 0.000934 -0.001071 9 H -0.000591 0.007422 -0.048413 0.372873 -0.033999 -0.007180 10 H -0.000591 -0.007096 -0.034019 0.372865 -0.048281 0.007424 11 H -0.036613 0.004589 0.000154 0.004692 -0.027757 0.379878 12 H -0.053019 -0.000971 0.000886 -0.004831 -0.046968 0.363540 7 8 9 10 11 12 1 O -0.036576 -0.052960 -0.000591 -0.000591 -0.036613 -0.053019 2 C 0.379946 0.363626 0.007422 -0.007096 0.004589 -0.000971 3 O -0.027729 -0.047039 -0.048413 -0.034019 0.000154 0.000886 4 C 0.004695 -0.004855 0.372873 0.372865 0.004692 -0.004831 5 O 0.000164 0.000934 -0.033999 -0.048281 -0.027757 -0.046968 6 C 0.004618 -0.001071 -0.007180 0.007424 0.379878 0.363540 7 H 0.569382 -0.055542 -0.000146 -0.000301 -0.000297 0.000632 8 H -0.055542 0.655241 -0.000296 0.007341 0.000647 -0.000765 9 H -0.000146 -0.000296 0.610680 -0.054898 -0.000302 0.007427 10 H -0.000301 0.007341 -0.054898 0.610485 -0.000148 -0.000294 11 H -0.000297 0.000647 -0.000302 -0.000148 0.569655 -0.055612 12 H 0.000632 -0.000765 0.007427 -0.000294 -0.055612 0.655298 Mulliken atomic charges: 1 1 O -0.480500 2 C 0.181785 3 O -0.477412 4 C 0.184779 5 O -0.477257 6 C 0.181987 7 H 0.161152 8 H 0.134739 9 H 0.147423 10 H 0.147513 11 H 0.161114 12 H 0.134677 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.480500 2 C 0.477676 3 O -0.477412 4 C 0.479715 5 O -0.477257 6 C 0.477778 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.767566 2 C 0.900602 3 O -0.754118 4 C 0.903022 5 O -0.754015 6 C 0.900538 7 H -0.037668 8 H -0.099354 9 H -0.077098 10 H -0.076982 11 H -0.037967 12 H -0.099395 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.767566 2 C 0.763579 3 O -0.754118 4 C 0.748943 5 O -0.754015 6 C 0.763177 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.3025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7537 Y= -0.0075 Z= 0.0023 Tot= 0.7537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1102 YY= -34.0461 ZZ= -35.2572 XY= 0.0003 XZ= 0.0049 YZ= 3.1181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3057 YY= 0.7584 ZZ= -0.4528 XY= 0.0003 XZ= 0.0049 YZ= 3.1181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6021 YYY= 0.0421 ZZZ= -0.0018 XYY= 9.5978 XXY= -0.0513 XXZ= 0.0162 XZZ= -0.1377 YZZ= -0.0014 YYZ= -0.0011 XYZ= -1.4887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.2286 YYYY= -219.5163 ZZZZ= -70.0837 XXXY= -0.0249 XXXZ= -0.0104 YYYX= 0.0260 YYYZ= -0.9158 ZZZX= -0.0001 ZZZY= -0.3933 XXYY= -75.1675 XXZZ= -51.2066 YYZZ= -50.7509 XXYZ= 0.4094 YYXZ= 0.0078 ZZXY= -0.0002 N-N= 2.705078011164D+02 E-N=-1.346152892435D+03 KE= 3.406408368693D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17064 29.02635 2 (A)--O -19.17044 29.02634 3 (A)--O -19.15520 29.02612 4 (A)--O -10.29331 15.88926 5 (A)--O -10.28787 15.88897 6 (A)--O -10.28779 15.88882 7 (A)--O -1.11653 2.24452 8 (A)--O -1.02319 2.68592 9 (A)--O -1.01623 2.64827 10 (A)--O -0.72221 1.78501 11 (A)--O -0.71999 1.84791 12 (A)--O -0.58120 1.52851 13 (A)--O -0.54783 1.87685 14 (A)--O -0.53788 1.27849 15 (A)--O -0.51812 1.72804 16 (A)--O -0.45347 1.45513 17 (A)--O -0.45259 1.69777 18 (A)--O -0.42612 1.50847 19 (A)--O -0.40467 1.64684 20 (A)--O -0.36716 2.37257 21 (A)--O -0.35087 2.42393 22 (A)--O -0.29748 2.36355 23 (A)--O -0.27513 2.31951 24 (A)--O -0.25971 2.16326 25 (A)--V 0.09210 1.19865 26 (A)--V 0.11647 2.21104 27 (A)--V 0.13004 1.88742 28 (A)--V 0.13659 1.00857 29 (A)--V 0.14544 1.09436 30 (A)--V 0.14806 1.20313 31 (A)--V 0.15560 1.15822 32 (A)--V 0.17261 1.19655 33 (A)--V 0.21404 2.65749 34 (A)--V 0.22386 2.74490 35 (A)--V 0.24183 2.35690 36 (A)--V 0.26342 2.01055 37 (A)--V 0.49173 2.16359 38 (A)--V 0.51023 2.53430 39 (A)--V 0.51531 2.15384 40 (A)--V 0.54453 2.23925 41 (A)--V 0.54475 2.25792 42 (A)--V 0.55885 2.65342 43 (A)--V 0.58364 2.15974 44 (A)--V 0.70391 2.03175 45 (A)--V 0.74968 2.36406 46 (A)--V 0.76241 2.34963 47 (A)--V 0.80679 2.64757 48 (A)--V 0.82343 2.72643 49 (A)--V 0.83160 2.68666 50 (A)--V 0.84764 2.61702 51 (A)--V 0.86947 2.85883 52 (A)--V 0.89563 2.82222 53 (A)--V 0.91378 2.98861 54 (A)--V 0.92078 2.71027 55 (A)--V 0.94904 2.83500 56 (A)--V 1.05920 3.11508 57 (A)--V 1.08441 3.19793 58 (A)--V 1.11365 2.70163 59 (A)--V 1.12142 2.97886 60 (A)--V 1.18880 3.10346 61 (A)--V 1.26108 2.79282 62 (A)--V 1.30774 2.66101 63 (A)--V 1.32701 2.41393 64 (A)--V 1.35394 2.51470 65 (A)--V 1.44579 2.80646 66 (A)--V 1.45736 2.87268 67 (A)--V 1.52825 2.66328 68 (A)--V 1.61402 2.75828 69 (A)--V 1.69287 2.75376 70 (A)--V 1.72263 3.04450 71 (A)--V 1.73645 3.03635 72 (A)--V 1.81798 3.03579 73 (A)--V 1.93544 3.45046 74 (A)--V 1.93631 3.81657 75 (A)--V 1.96482 3.84432 76 (A)--V 2.00175 3.48466 77 (A)--V 2.00622 3.59069 78 (A)--V 2.02052 3.68864 79 (A)--V 2.06217 3.76328 80 (A)--V 2.07989 3.73746 81 (A)--V 2.15505 3.95321 82 (A)--V 2.25086 3.66557 83 (A)--V 2.26747 3.67564 84 (A)--V 2.32018 3.72240 85 (A)--V 2.33288 3.70267 86 (A)--V 2.43968 3.93901 87 (A)--V 2.44628 3.80137 88 (A)--V 2.47886 3.84657 89 (A)--V 2.52378 4.07422 90 (A)--V 2.59625 4.31256 91 (A)--V 2.65011 4.32963 92 (A)--V 2.76807 4.35872 93 (A)--V 2.87796 4.52077 94 (A)--V 2.90198 4.72126 95 (A)--V 2.93358 4.76739 96 (A)--V 2.93830 4.53216 97 (A)--V 3.84664 10.62537 98 (A)--V 3.97854 10.68736 99 (A)--V 4.08369 10.97936 100 (A)--V 4.27760 10.19949 101 (A)--V 4.30235 10.48212 102 (A)--V 4.40077 10.49133 Total kinetic energy from orbitals= 3.406408368693D+02 Exact polarizability: 41.912 0.003 40.836 0.003 2.633 35.075 Approx polarizability: 55.721 0.007 53.823 -0.001 0.499 49.249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000066290 0.000088991 0.000023291 2 6 -0.000008160 -0.000035829 -0.000043192 3 8 -0.000001337 0.000041928 -0.000041458 4 6 0.000028635 0.000004263 0.000028840 5 8 0.000007358 -0.000024590 0.000018035 6 6 -0.000078943 -0.000073013 0.000000604 7 1 0.000030612 0.000007752 -0.000008602 8 1 -0.000007824 -0.000021155 0.000007531 9 1 -0.000017947 0.000027752 -0.000014998 10 1 -0.000008882 -0.000034812 0.000009199 11 1 -0.000006876 -0.000008251 0.000032200 12 1 -0.000002927 0.000026964 -0.000011451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088991 RMS 0.000033382 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000066( 1) 0.000089( 13) 0.000023( 25) 2 C -0.000008( 2) -0.000036( 14) -0.000043( 26) 3 O -0.000001( 3) 0.000042( 15) -0.000041( 27) 4 C 0.000029( 4) 0.000004( 16) 0.000029( 28) 5 O 0.000007( 5) -0.000025( 17) 0.000018( 29) 6 C -0.000079( 6) -0.000073( 18) 0.000001( 30) 7 H 0.000031( 7) 0.000008( 19) -0.000009( 31) 8 H -0.000008( 8) -0.000021( 20) 0.000008( 32) 9 H -0.000018( 9) 0.000028( 21) -0.000015( 33) 10 H -0.000009( 10) -0.000035( 22) 0.000009( 34) 11 H -0.000007( 11) -0.000008( 23) 0.000032( 35) 12 H -0.000003( 12) 0.000027( 24) -0.000011( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000088991 RMS 0.000033382 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 270.5078011164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 270.5078011164 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) = -343.558542011 A.U. after 9 cycles Convg = 0.4228D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 39.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16948 -19.16928 -19.15729 -10.29000 -10.28913 Alpha occ. eigenvalues -- -10.28904 -1.11622 -1.02217 -1.01727 -0.72325 Alpha occ. eigenvalues -- -0.71840 -0.58106 -0.54744 -0.53774 -0.51812 Alpha occ. eigenvalues -- -0.45282 -0.45160 -0.42650 -0.40512 -0.36754 Alpha occ. eigenvalues -- -0.35020 -0.29742 -0.27400 -0.26085 Alpha virt. eigenvalues -- 0.09283 0.11785 0.13078 0.13475 0.14586 Alpha virt. eigenvalues -- 0.14981 0.15457 0.17418 0.21502 0.22358 Alpha virt. eigenvalues -- 0.24090 0.26401 0.49339 0.50924 0.51680 Alpha virt. eigenvalues -- 0.54401 0.54533 0.55853 0.58376 0.70379 Alpha virt. eigenvalues -- 0.74970 0.76218 0.81060 0.82240 0.83041 Alpha virt. eigenvalues -- 0.84993 0.86883 0.89376 0.91493 0.92010 Alpha virt. eigenvalues -- 0.95021 1.05836 1.08374 1.11346 1.12168 Alpha virt. eigenvalues -- 1.18849 1.26160 1.30807 1.32830 1.35402 Alpha virt. eigenvalues -- 1.44608 1.45658 1.52871 1.61382 1.69389 Alpha virt. eigenvalues -- 1.72244 1.73602 1.81807 1.93531 1.93683 Alpha virt. eigenvalues -- 1.96440 2.00272 2.00673 2.02052 2.06162 Alpha virt. eigenvalues -- 2.07974 2.15667 2.25033 2.26771 2.32003 Alpha virt. eigenvalues -- 2.33296 2.43979 2.44625 2.47955 2.52369 Alpha virt. eigenvalues -- 2.59537 2.65097 2.76753 2.87968 2.90087 Alpha virt. eigenvalues -- 2.93411 2.93801 3.84790 3.97707 4.08425 Alpha virt. eigenvalues -- 4.27644 4.30456 4.40018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.279689 0.244861 -0.046283 -0.009858 -0.046138 0.244701 2 C 0.244861 4.649624 0.249084 -0.034652 0.002673 -0.041154 3 O -0.046283 0.249084 8.227006 0.245462 -0.046503 0.002737 4 C -0.009858 -0.034652 0.245462 4.657658 0.245616 -0.034671 5 O -0.046138 0.002673 -0.046503 0.245616 8.226189 0.249274 6 C 0.244701 -0.041154 0.002737 -0.034671 0.249274 4.649656 7 H -0.036975 0.379039 -0.028011 0.004726 0.000173 0.004636 8 H -0.053142 0.363788 -0.046741 -0.004700 0.000868 -0.000907 9 H -0.000575 0.007388 -0.047933 0.374717 -0.033668 -0.007283 10 H -0.000575 -0.007197 -0.033685 0.374716 -0.047799 0.007390 11 H -0.037015 0.004606 0.000162 0.004723 -0.028040 0.378965 12 H -0.053201 -0.000807 0.000820 -0.004672 -0.046672 0.363698 7 8 9 10 11 12 1 O -0.036975 -0.053142 -0.000575 -0.000575 -0.037015 -0.053201 2 C 0.379039 0.363788 0.007388 -0.007197 0.004606 -0.000807 3 O -0.028011 -0.046741 -0.047933 -0.033685 0.000162 0.000820 4 C 0.004726 -0.004700 0.374717 0.374716 0.004723 -0.004672 5 O 0.000173 0.000868 -0.033668 -0.047799 -0.028040 -0.046672 6 C 0.004636 -0.000907 -0.007283 0.007390 0.378965 0.363698 7 H 0.576397 -0.056132 -0.000144 -0.000301 -0.000303 0.000639 8 H -0.056132 0.654975 -0.000301 0.007273 0.000653 -0.000759 9 H -0.000144 -0.000301 0.599498 -0.052848 -0.000302 0.007358 10 H -0.000301 0.007273 -0.052848 0.599251 -0.000146 -0.000299 11 H -0.000303 0.000653 -0.000302 -0.000146 0.576713 -0.056207 12 H 0.000639 -0.000759 0.007358 -0.000299 -0.056207 0.655045 Mulliken atomic charges: 1 1 O -0.485490 2 C 0.182745 3 O -0.476116 4 C 0.180935 5 O -0.475973 6 C 0.182958 7 H 0.156257 8 H 0.135124 9 H 0.154093 10 H 0.154220 11 H 0.156190 12 H 0.135056 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.485490 2 C 0.474126 3 O -0.476116 4 C 0.489248 5 O -0.475973 6 C 0.474204 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.775000 2 C 0.901734 3 O -0.751657 4 C 0.898660 5 O -0.751574 6 C 0.901685 7 H -0.042365 8 H -0.099348 9 H -0.070099 10 H -0.069947 11 H -0.042693 12 H -0.099397 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.775000 2 C 0.760021 3 O -0.751657 4 C 0.758614 5 O -0.751574 6 C 0.759596 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.2838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9548 Y= -0.0075 Z= 0.0023 Tot= 0.9549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0278 YY= -34.1380 ZZ= -35.2224 XY= 0.0008 XZ= 0.0048 YZ= 3.1248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2317 YY= 0.6580 ZZ= -0.4263 XY= 0.0008 XZ= 0.0048 YZ= 3.1248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5359 YYY= 0.0421 ZZZ= -0.0019 XYY= 9.2844 XXY= -0.0512 XXZ= 0.0165 XZZ= -0.3210 YZZ= -0.0015 YYZ= -0.0015 XYZ= -1.5108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.3030 YYYY= -220.2428 ZZZZ= -69.9692 XXXY= -0.0221 XXXZ= -0.0114 YYYX= 0.0275 YYYZ= -0.8809 ZZZX= 0.0002 ZZZY= -0.3798 XXYY= -75.3724 XXZZ= -50.9823 YYZZ= -50.7729 XXYZ= 0.4302 YYXZ= 0.0076 ZZXY= 0.0005 N-N= 2.705078011164D+02 E-N=-1.346161839706D+03 KE= 3.406413881315D+02 Exact polarizability: 41.855 0.003 40.865 0.003 2.606 35.020 Approx polarizability: 55.681 0.007 53.799 -0.001 0.478 49.192 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001240547 -0.000049074 0.000031607 2 6 -0.001856285 0.000267716 -0.000294806 3 8 0.001935120 0.000322857 0.000319837 4 6 -0.002056374 0.000009711 -0.000009390 5 8 0.001925035 -0.000349992 -0.000312886 6 6 -0.001808304 -0.000218248 0.000255305 7 1 0.000027272 0.000109390 -0.000071241 8 1 0.000101004 0.000006954 0.000008876 9 1 0.000178252 0.000029038 0.000293265 10 1 0.000186048 -0.000020324 -0.000284202 11 1 0.000040281 -0.000098361 0.000062811 12 1 0.000087403 -0.000009665 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056374 RMS 0.000762329 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 270.5078011164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 270.5078011164 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) = -343.557421403 A.U. after 9 cycles Convg = 0.4692D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 39.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17182 -19.17163 -19.15312 -10.29663 -10.28662 Alpha occ. eigenvalues -- -10.28655 -1.11690 -1.02422 -1.01516 -0.72163 Alpha occ. eigenvalues -- -0.72120 -0.58136 -0.54825 -0.53811 -0.51821 Alpha occ. eigenvalues -- -0.45419 -0.45355 -0.42564 -0.40423 -0.36680 Alpha occ. eigenvalues -- -0.35155 -0.29748 -0.27643 -0.25837 Alpha virt. eigenvalues -- 0.09092 0.11490 0.12848 0.13793 0.14555 Alpha virt. eigenvalues -- 0.14599 0.15725 0.17182 0.21287 0.22436 Alpha virt. eigenvalues -- 0.24281 0.26293 0.48978 0.51125 0.51345 Alpha virt. eigenvalues -- 0.54431 0.54517 0.55945 0.58351 0.70399 Alpha virt. eigenvalues -- 0.74963 0.76261 0.80270 0.82432 0.83307 Alpha virt. eigenvalues -- 0.84538 0.87010 0.89748 0.91256 0.92147 Alpha virt. eigenvalues -- 0.94802 1.06007 1.08505 1.11387 1.12111 Alpha virt. eigenvalues -- 1.18913 1.26054 1.30741 1.32566 1.35391 Alpha virt. eigenvalues -- 1.44546 1.45817 1.52779 1.61422 1.69184 Alpha virt. eigenvalues -- 1.72280 1.73687 1.81787 1.93546 1.93578 Alpha virt. eigenvalues -- 1.96520 2.00061 2.00594 2.02050 2.06270 Alpha virt. eigenvalues -- 2.08003 2.15346 2.25138 2.26720 2.32034 Alpha virt. eigenvalues -- 2.33276 2.43958 2.44627 2.47821 2.52383 Alpha virt. eigenvalues -- 2.59716 2.64924 2.76859 2.87623 2.90294 Alpha virt. eigenvalues -- 2.93321 2.93860 3.84536 3.97995 4.08315 Alpha virt. eigenvalues -- 4.27876 4.30010 4.40142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.259751 0.248040 -0.045598 -0.009869 -0.045452 0.247855 2 C 0.248040 4.653075 0.244272 -0.035174 0.001646 -0.040797 3 O -0.045598 0.244272 8.231394 0.250803 -0.047003 0.001711 4 C -0.009869 -0.035174 0.250803 4.648734 0.250968 -0.035183 5 O -0.045452 0.001646 -0.047003 0.250968 8.230528 0.244467 6 C 0.247855 -0.040797 0.001711 -0.035183 0.244467 4.653114 7 H -0.036182 0.380789 -0.027447 0.004663 0.000156 0.004602 8 H -0.052780 0.363448 -0.047337 -0.005005 0.000998 -0.001235 9 H -0.000608 0.007454 -0.048894 0.370884 -0.034333 -0.007068 10 H -0.000608 -0.006987 -0.034356 0.370867 -0.048763 0.007456 11 H -0.036217 0.004572 0.000146 0.004660 -0.027475 0.380726 12 H -0.052841 -0.001134 0.000951 -0.004984 -0.047264 0.363365 7 8 9 10 11 12 1 O -0.036182 -0.052780 -0.000608 -0.000608 -0.036217 -0.052841 2 C 0.380789 0.363448 0.007454 -0.006987 0.004572 -0.001134 3 O -0.027447 -0.047337 -0.048894 -0.034356 0.000146 0.000951 4 C 0.004663 -0.005005 0.370884 0.370867 0.004660 -0.004984 5 O 0.000156 0.000998 -0.034333 -0.048763 -0.027475 -0.047264 6 C 0.004602 -0.001235 -0.007068 0.007456 0.380726 0.363365 7 H 0.562464 -0.054958 -0.000148 -0.000300 -0.000291 0.000625 8 H -0.054958 0.655514 -0.000291 0.007411 0.000640 -0.000771 9 H -0.000148 -0.000291 0.622103 -0.056999 -0.000301 0.007497 10 H -0.000300 0.007411 -0.056999 0.621961 -0.000150 -0.000289 11 H -0.000291 0.000640 -0.000301 -0.000150 0.562694 -0.055023 12 H 0.000625 -0.000771 0.007497 -0.000289 -0.055023 0.655557 Mulliken atomic charges: 1 1 O -0.475490 2 C 0.180796 3 O -0.478640 4 C 0.188635 5 O -0.478473 6 C 0.180988 7 H 0.166028 8 H 0.134366 9 H 0.140705 10 H 0.140758 11 H 0.166017 12 H 0.134310 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.475490 2 C 0.481190 3 O -0.478640 4 C 0.470097 5 O -0.478473 6 C 0.481316 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.760050 2 C 0.899371 3 O -0.756527 4 C 0.907422 5 O -0.756406 6 C 0.899294 7 H -0.032973 8 H -0.099334 9 H -0.084133 10 H -0.084054 11 H -0.033243 12 H -0.099367 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.760050 2 C 0.767064 3 O -0.756527 4 C 0.739235 5 O -0.756406 6 C 0.766684 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.3236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5522 Y= -0.0075 Z= 0.0023 Tot= 0.5523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1945 YY= -33.9546 ZZ= -35.2927 XY= -0.0001 XZ= 0.0049 YZ= 3.1110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3806 YY= 0.8593 ZZ= -0.4787 XY= -0.0001 XZ= 0.0049 YZ= 3.1110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6641 YYY= 0.0422 ZZZ= -0.0016 XYY= 9.9101 XXY= -0.0514 XXZ= 0.0158 XZZ= 0.0469 YZZ= -0.0013 YYZ= -0.0008 XYZ= -1.4661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.1726 YYYY= -218.7961 ZZZZ= -70.2009 XXXY= -0.0277 XXXZ= -0.0092 YYYX= 0.0246 YYYZ= -0.9512 ZZZX= -0.0004 ZZZY= -0.4075 XXYY= -74.9663 XXZZ= -51.4354 YYZZ= -50.7296 XXYZ= 0.3876 YYXZ= 0.0081 ZZXY= -0.0009 N-N= 2.705078011164D+02 E-N=-1.346143566818D+03 KE= 3.406403067349D+02 Exact polarizability: 41.970 0.004 40.806 0.003 2.660 35.128 Approx polarizability: 55.773 0.007 53.852 -0.002 0.519 49.309 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001412558 -0.000043906 0.000035869 2 6 0.001946558 -0.000299273 0.000235995 3 8 -0.001932095 -0.000428994 -0.000279076 4 6 0.001990804 0.000014143 -0.000005457 5 8 -0.001944712 0.000397284 0.000280912 6 6 0.001984956 0.000344731 -0.000278213 7 1 -0.000057422 -0.000145097 0.000039764 8 1 -0.000082063 0.000031113 -0.000025766 9 1 -0.000178033 -0.000071162 -0.000246887 10 1 -0.000174133 0.000077410 0.000256625 11 1 -0.000046770 0.000157251 -0.000049871 12 1 -0.000094531 -0.000033500 0.000036104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990804 RMS 0.000787422 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 270.5078011164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 270.5078011164 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) = -343.557985341 A.U. after 8 cycles Convg = 0.6594D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 39.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17219 -19.16890 -19.15521 -10.29331 -10.29038 Alpha occ. eigenvalues -- -10.28529 -1.11656 -1.02323 -1.01617 -0.72276 Alpha occ. eigenvalues -- -0.71948 -0.58122 -0.54784 -0.53795 -0.51809 Alpha occ. eigenvalues -- -0.45390 -0.45218 -0.42613 -0.40464 -0.36723 Alpha occ. eigenvalues -- -0.35079 -0.29754 -0.27508 -0.25967 Alpha virt. eigenvalues -- 0.09192 0.11634 0.13002 0.13527 0.14667 Alpha virt. eigenvalues -- 0.14789 0.15543 0.17320 0.21404 0.22378 Alpha virt. eigenvalues -- 0.24193 0.26349 0.49167 0.50988 0.51541 Alpha virt. eigenvalues -- 0.54434 0.54495 0.55912 0.58363 0.70390 Alpha virt. eigenvalues -- 0.74953 0.76246 0.80680 0.82256 0.83250 Alpha virt. eigenvalues -- 0.84764 0.86935 0.89547 0.91360 0.92124 Alpha virt. eigenvalues -- 0.94908 1.05919 1.08440 1.11363 1.12143 Alpha virt. eigenvalues -- 1.18882 1.26107 1.30771 1.32705 1.35394 Alpha virt. eigenvalues -- 1.44578 1.45735 1.52825 1.61401 1.69287 Alpha virt. eigenvalues -- 1.72263 1.73644 1.81798 1.93514 1.93656 Alpha virt. eigenvalues -- 1.96482 2.00173 2.00616 2.02057 2.06217 Alpha virt. eigenvalues -- 2.07990 2.15507 2.25086 2.26747 2.32013 Alpha virt. eigenvalues -- 2.33291 2.43967 2.44627 2.47887 2.52377 Alpha virt. eigenvalues -- 2.59624 2.65012 2.76806 2.87793 2.90198 Alpha virt. eigenvalues -- 2.93345 2.93848 3.84661 3.97852 4.08371 Alpha virt. eigenvalues -- 4.27756 4.30237 4.40080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.269713 0.249180 -0.046110 -0.009870 -0.045624 0.243537 2 C 0.249180 4.647805 0.246714 -0.034860 0.002695 -0.040982 3 O -0.046110 0.246714 8.235783 0.246143 -0.046756 0.001701 4 C -0.009870 -0.034860 0.246143 4.653119 0.250236 -0.034952 5 O -0.045624 0.002695 -0.046756 0.250236 8.221829 0.246852 6 C 0.243537 -0.040982 0.001701 -0.034952 0.246852 4.654986 7 H -0.037156 0.378136 -0.028063 0.004702 0.000174 0.004680 8 H -0.053003 0.362980 -0.047219 -0.004745 0.000946 -0.001049 9 H -0.000609 0.007460 -0.048353 0.373108 -0.033809 -0.006998 10 H -0.000574 -0.007277 -0.034207 0.372625 -0.048340 0.007388 11 H -0.036038 0.004528 0.000145 0.004685 -0.027422 0.381489 12 H -0.052974 -0.000991 0.000875 -0.004938 -0.046792 0.364194 7 8 9 10 11 12 1 O -0.037156 -0.053003 -0.000609 -0.000574 -0.036038 -0.052974 2 C 0.378136 0.362980 0.007460 -0.007277 0.004528 -0.000991 3 O -0.028063 -0.047219 -0.048353 -0.034207 0.000145 0.000875 4 C 0.004702 -0.004745 0.373108 0.372625 0.004685 -0.004938 5 O 0.000174 0.000946 -0.033809 -0.048340 -0.027422 -0.046792 6 C 0.004680 -0.001049 -0.006998 0.007388 0.381489 0.364194 7 H 0.582007 -0.057196 -0.000148 -0.000306 -0.000297 0.000639 8 H -0.057196 0.659643 -0.000295 0.007379 0.000640 -0.000765 9 H -0.000148 -0.000295 0.607988 -0.054893 -0.000296 0.007388 10 H -0.000306 0.007379 -0.054893 0.613132 -0.000146 -0.000295 11 H -0.000297 0.000640 -0.000296 -0.000146 0.557363 -0.053989 12 H 0.000639 -0.000765 0.007388 -0.000295 -0.053989 0.650875 Mulliken atomic charges: 1 1 O -0.480472 2 C 0.184612 3 O -0.480654 4 C 0.184749 5 O -0.473988 6 C 0.179157 7 H 0.152829 8 H 0.132683 9 H 0.149458 10 H 0.145515 11 H 0.169339 12 H 0.136773 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.480472 2 C 0.470125 3 O -0.480654 4 C 0.479722 5 O -0.473988 6 C 0.485268 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.767519 2 C 0.903914 3 O -0.759347 4 C 0.902985 5 O -0.748775 6 C 0.897185 7 H -0.045802 8 H -0.102219 9 H -0.075507 10 H -0.078505 11 H -0.029929 12 H -0.096483 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.767519 2 C 0.755894 3 O -0.759347 4 C 0.748973 5 O -0.748775 6 C 0.770774 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.3035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7538 Y= -0.2036 Z= -0.0103 Tot= 0.7808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1101 YY= -34.0476 ZZ= -35.2571 XY= -0.0821 XZ= 0.0110 YZ= 3.1181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3052 YY= 0.7573 ZZ= -0.4521 XY= -0.0821 XZ= 0.0110 YZ= 3.1181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6023 YYY= -0.8826 ZZZ= -0.0838 XYY= 9.5959 XXY= -0.3768 XXZ= -0.0225 XZZ= -0.1378 YZZ= -0.1462 YYZ= -0.0208 XYZ= -1.4889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.2282 YYYY= -219.5340 ZZZZ= -70.0831 XXXY= -0.2259 XXXZ= 0.0666 YYYX= -0.6499 YYYZ= -0.9162 ZZZX= 0.0062 ZZZY= -0.3929 XXYY= -75.1697 XXZZ= -51.2061 YYZZ= -50.7512 XXYZ= 0.4096 YYXZ= -0.0064 ZZXY= -0.0347 N-N= 2.705078011164D+02 E-N=-1.346152784919D+03 KE= 3.406408486758D+02 Exact polarizability: 41.910 0.034 40.837 -0.024 2.633 35.073 Approx polarizability: 55.723 -0.028 53.828 -0.027 0.499 49.249 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000095059 0.002033211 0.000494325 2 6 0.000431368 -0.001822598 -0.000439649 3 8 0.000298302 0.001346380 -0.000009254 4 6 -0.000042657 -0.001890438 0.000205313 5 8 -0.000293472 0.001406393 -0.000046944 6 6 -0.000309224 -0.001741172 -0.000419702 7 1 0.000110031 0.000207730 -0.000103160 8 1 -0.000073066 0.000089359 0.000148722 9 1 0.000038968 0.000021908 0.000060395 10 1 -0.000013656 0.000072280 0.000013824 11 1 -0.000132385 0.000232627 -0.000079579 12 1 0.000080849 0.000044318 0.000175711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033211 RMS 0.000730445 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 270.5078011164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 270.5078011164 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) = -343.557974233 A.U. after 8 cycles Convg = 0.7478D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 39.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17239 -19.16871 -19.15521 -10.29332 -10.29046 Alpha occ. eigenvalues -- -10.28522 -1.11657 -1.02325 -1.01615 -0.72279 Alpha occ. eigenvalues -- -0.71946 -0.58122 -0.54785 -0.53796 -0.51810 Alpha occ. eigenvalues -- -0.45398 -0.45210 -0.42616 -0.40462 -0.36723 Alpha occ. eigenvalues -- -0.35078 -0.29757 -0.27505 -0.25967 Alpha virt. eigenvalues -- 0.09189 0.11635 0.12999 0.13526 0.14669 Alpha virt. eigenvalues -- 0.14787 0.15548 0.17316 0.21404 0.22376 Alpha virt. eigenvalues -- 0.24198 0.26348 0.49165 0.50990 0.51532 Alpha virt. eigenvalues -- 0.54419 0.54515 0.55914 0.58362 0.70391 Alpha virt. eigenvalues -- 0.74954 0.76243 0.80677 0.82253 0.83253 Alpha virt. eigenvalues -- 0.84765 0.86933 0.89553 0.91353 0.92127 Alpha virt. eigenvalues -- 0.94908 1.05918 1.08441 1.11365 1.12143 Alpha virt. eigenvalues -- 1.18880 1.26105 1.30766 1.32711 1.35393 Alpha virt. eigenvalues -- 1.44579 1.45737 1.52825 1.61399 1.69287 Alpha virt. eigenvalues -- 1.72261 1.73646 1.81798 1.93486 1.93684 Alpha virt. eigenvalues -- 1.96481 2.00174 2.00619 2.02052 2.06209 Alpha virt. eigenvalues -- 2.07999 2.15505 2.25085 2.26748 2.32018 Alpha virt. eigenvalues -- 2.33287 2.43962 2.44628 2.47890 2.52378 Alpha virt. eigenvalues -- 2.59624 2.65011 2.76806 2.87793 2.90196 Alpha virt. eigenvalues -- 2.93343 2.93850 3.84661 3.97854 4.08370 Alpha virt. eigenvalues -- 4.27754 4.30236 4.40082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.269662 0.243719 -0.045767 -0.009870 -0.045962 0.249017 2 C 0.243719 4.654964 0.246662 -0.034942 0.001630 -0.040990 3 O -0.045767 0.246662 8.222650 0.250092 -0.046754 0.002752 4 C -0.009870 -0.034942 0.250092 4.653098 0.246319 -0.034877 5 O -0.045962 0.001630 -0.046754 0.246319 8.234921 0.246910 6 C 0.249017 -0.040990 0.002752 -0.034877 0.246910 4.647854 7 H -0.035999 0.381556 -0.027391 0.004687 0.000155 0.004558 8 H -0.052916 0.364270 -0.046864 -0.004965 0.000923 -0.001093 9 H -0.000573 0.007386 -0.048475 0.372620 -0.034189 -0.007363 10 H -0.000609 -0.006916 -0.033830 0.373088 -0.048223 0.007461 11 H -0.037191 0.004651 0.000163 0.004698 -0.028089 0.378068 12 H -0.053064 -0.000950 0.000898 -0.004722 -0.047149 0.362883 7 8 9 10 11 12 1 O -0.035999 -0.052916 -0.000573 -0.000609 -0.037191 -0.053064 2 C 0.381556 0.364270 0.007386 -0.006916 0.004651 -0.000950 3 O -0.027391 -0.046864 -0.048475 -0.033830 0.000163 0.000898 4 C 0.004687 -0.004965 0.372620 0.373088 0.004698 -0.004722 5 O 0.000155 0.000923 -0.034189 -0.048223 -0.028089 -0.047149 6 C 0.004558 -0.001093 -0.007363 0.007461 0.378068 0.362883 7 H 0.557067 -0.053922 -0.000144 -0.000296 -0.000297 0.000626 8 H -0.053922 0.650864 -0.000297 0.007304 0.000653 -0.000765 9 H -0.000144 -0.000297 0.613390 -0.054907 -0.000307 0.007466 10 H -0.000296 0.007304 -0.054907 0.607854 -0.000150 -0.000293 11 H -0.000297 0.000653 -0.000307 -0.000150 0.582254 -0.057269 12 H 0.000626 -0.000765 0.007466 -0.000293 -0.057269 0.659747 Mulliken atomic charges: 1 1 O -0.480447 2 C 0.178961 3 O -0.474137 4 C 0.184772 5 O -0.480493 6 C 0.184821 7 H 0.169401 8 H 0.136807 9 H 0.145392 10 H 0.149514 11 H 0.152815 12 H 0.132593 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.480447 2 C 0.485169 3 O -0.474137 4 C 0.479679 5 O -0.480493 6 C 0.470229 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.767469 2 C 0.897244 3 O -0.748867 4 C 0.903010 5 O -0.759235 6 C 0.903847 7 H -0.029613 8 H -0.096466 9 H -0.078658 10 H -0.075427 11 H -0.046083 12 H -0.102284 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.767469 2 C 0.771166 3 O -0.748867 4 C 0.748925 5 O -0.759235 6 C 0.755481 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.3039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7537 Y= 0.1887 Z= 0.0149 Tot= 0.7771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1108 YY= -34.0469 ZZ= -35.2576 XY= 0.0827 XZ= -0.0013 YZ= 3.1181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3057 YY= 0.7582 ZZ= -0.4525 XY= 0.0827 XZ= -0.0013 YZ= 3.1181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6024 YYY= 0.9669 ZZZ= 0.0802 XYY= 9.5960 XXY= 0.2743 XXZ= 0.0548 XZZ= -0.1376 YZZ= 0.1435 YYZ= 0.0185 XYZ= -1.4882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.2330 YYYY= -219.5229 ZZZZ= -70.0852 XXXY= 0.1761 XXXZ= -0.0874 YYYX= 0.7020 YYYZ= -0.9149 ZZZX= -0.0064 ZZZY= -0.3938 XXYY= -75.1722 XXZZ= -51.2078 YYZZ= -50.7522 XXYZ= 0.4094 YYXZ= 0.0221 ZZXY= 0.0344 N-N= 2.705078011164D+02 E-N=-1.346152630365D+03 KE= 3.406408420025D+02 Exact polarizability: 41.911 -0.026 40.837 0.030 2.633 35.074 Approx polarizability: 55.723 0.041 53.829 0.024 0.499 49.250 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000092152 -0.002126101 -0.000426842 2 6 -0.000353620 0.001782799 0.000381296 3 8 -0.000283139 -0.001437723 0.000049739 4 6 -0.000040178 0.001914233 -0.000220057 5 8 0.000285888 -0.001373773 0.000015216 6 6 0.000473411 0.001875664 0.000396376 7 1 -0.000143665 -0.000221289 0.000069522 8 1 0.000093602 -0.000045773 -0.000164845 9 1 -0.000020277 -0.000065735 -0.000006049 10 1 0.000044221 -0.000013547 -0.000049450 11 1 0.000122322 -0.000195723 0.000094678 12 1 -0.000086411 -0.000093032 -0.000139585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126101 RMS 0.000747441 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 270.5078011164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 270.5078011164 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) = -343.557967788 A.U. after 8 cycles Convg = 0.8740D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 39.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17084 -19.17026 -19.15521 -10.29332 -10.28861 Alpha occ. eigenvalues -- -10.28707 -1.11654 -1.02320 -1.01623 -0.72223 Alpha occ. eigenvalues -- -0.71999 -0.58122 -0.54784 -0.53788 -0.51813 Alpha occ. eigenvalues -- -0.45379 -0.45228 -0.42613 -0.40468 -0.36718 Alpha occ. eigenvalues -- -0.35086 -0.29748 -0.27513 -0.25971 Alpha virt. eigenvalues -- 0.09199 0.11644 0.12993 0.13637 0.14541 Alpha virt. eigenvalues -- 0.14797 0.15581 0.17289 0.21407 0.22385 Alpha virt. eigenvalues -- 0.24183 0.26342 0.49172 0.51013 0.51538 Alpha virt. eigenvalues -- 0.54453 0.54474 0.55884 0.58365 0.70390 Alpha virt. eigenvalues -- 0.74963 0.76244 0.80674 0.82321 0.83177 Alpha virt. eigenvalues -- 0.84763 0.86949 0.89565 0.91365 0.92093 Alpha virt. eigenvalues -- 0.94906 1.05920 1.08440 1.11362 1.12145 Alpha virt. eigenvalues -- 1.18879 1.26108 1.30772 1.32701 1.35393 Alpha virt. eigenvalues -- 1.44578 1.45736 1.52825 1.61400 1.69287 Alpha virt. eigenvalues -- 1.72263 1.73644 1.81797 1.93541 1.93632 Alpha virt. eigenvalues -- 1.96481 2.00174 2.00620 2.02052 2.06218 Alpha virt. eigenvalues -- 2.07987 2.15505 2.25085 2.26747 2.32015 Alpha virt. eigenvalues -- 2.33290 2.43967 2.44628 2.47886 2.52377 Alpha virt. eigenvalues -- 2.59624 2.65010 2.76806 2.87795 2.90198 Alpha virt. eigenvalues -- 2.93358 2.93830 3.84663 3.97854 4.08368 Alpha virt. eigenvalues -- 4.27759 4.30235 4.40077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.269642 0.247655 -0.046074 -0.009866 -0.045660 0.245131 2 C 0.247655 4.649702 0.248038 -0.034837 0.002072 -0.040976 3 O -0.046074 0.248038 8.223949 0.248643 -0.046752 0.002306 4 C -0.009866 -0.034837 0.248643 4.653117 0.247805 -0.034966 5 O -0.045660 0.002072 -0.046752 0.247805 8.233599 0.245542 6 C 0.245131 -0.040976 0.002306 -0.034966 0.245542 4.653049 7 H -0.036353 0.380793 -0.027427 0.004701 0.000164 0.004642 8 H -0.053655 0.359946 -0.047479 -0.005173 0.000997 -0.001172 9 H -0.000593 0.007424 -0.047807 0.375177 -0.033705 -0.006845 10 H -0.000590 -0.007439 -0.034312 0.370440 -0.048888 0.007421 11 H -0.036842 0.004563 0.000154 0.004686 -0.028065 0.379035 12 H -0.052325 -0.000873 0.000827 -0.004524 -0.046523 0.366954 7 8 9 10 11 12 1 O -0.036353 -0.053655 -0.000593 -0.000590 -0.036842 -0.052325 2 C 0.380793 0.359946 0.007424 -0.007439 0.004563 -0.000873 3 O -0.027427 -0.047479 -0.047807 -0.034312 0.000154 0.000827 4 C 0.004701 -0.005173 0.375177 0.370440 0.004686 -0.004524 5 O 0.000164 0.000997 -0.033705 -0.048888 -0.028065 -0.046523 6 C 0.004642 -0.001172 -0.006845 0.007421 0.379035 0.366954 7 H 0.566667 -0.056549 -0.000142 -0.000307 -0.000297 0.000621 8 H -0.056549 0.670056 -0.000301 0.007612 0.000659 -0.000765 9 H -0.000142 -0.000301 0.600679 -0.054892 -0.000295 0.007162 10 H -0.000307 0.007612 -0.054892 0.620609 -0.000153 -0.000289 11 H -0.000297 0.000659 -0.000295 -0.000153 0.572399 -0.054616 12 H 0.000621 -0.000765 0.007162 -0.000289 -0.054616 0.640844 Mulliken atomic charges: 1 1 O -0.480471 2 C 0.183930 3 O -0.474065 4 C 0.184797 5 O -0.480585 6 C 0.179879 7 H 0.163487 8 H 0.125823 9 H 0.154139 10 H 0.140787 11 H 0.158771 12 H 0.143509 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.480471 2 C 0.473240 3 O -0.474065 4 C 0.479723 5 O -0.480585 6 C 0.482159 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.767513 2 C 0.902872 3 O -0.750980 4 C 0.903036 5 O -0.757153 6 C 0.898262 7 H -0.036010 8 H -0.107415 9 H -0.071233 10 H -0.082832 11 H -0.039616 12 H -0.091419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.767513 2 C 0.759447 3 O -0.750980 4 C 0.748971 5 O -0.757153 6 C 0.767228 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.3037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7536 Y= -0.0201 Z= -0.1662 Tot= 0.7719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1105 YY= -34.0461 ZZ= -35.2584 XY= 0.0082 XZ= 0.0509 YZ= 3.1178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3055 YY= 0.7589 ZZ= -0.4534 XY= 0.0082 XZ= 0.0509 YZ= 3.1178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6001 YYY= 0.0675 ZZZ= -0.4611 XYY= 9.5975 XXY= -0.0743 XXZ= -0.2809 XZZ= -0.1378 YZZ= -0.1533 YYZ= -0.2506 XYZ= -1.4888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.2347 YYYY= -219.5166 ZZZZ= -70.0908 XXXY= 0.0913 XXXZ= 0.3633 YYYX= 0.1008 YYYZ= -0.9166 ZZZX= 0.0784 ZZZY= -0.3956 XXYY= -75.1679 XXZZ= -51.2077 YYZZ= -50.7526 XXYZ= 0.4099 YYXZ= -0.0318 ZZXY= -0.0402 N-N= 2.705078011164D+02 E-N=-1.346152609879D+03 KE= 3.406408148576D+02 Exact polarizability: 41.911 -0.023 40.835 -0.051 2.633 35.075 Approx polarizability: 55.724 -0.029 53.824 -0.069 0.499 49.253 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000101196 0.000469029 0.000978888 2 6 0.000025087 -0.000351917 -0.001442671 3 8 0.000184147 -0.000074277 0.000970218 4 6 -0.000032904 0.000060521 -0.001200871 5 8 -0.000181502 0.000003831 0.000933345 6 6 0.000110765 -0.000272072 -0.001399814 7 1 -0.000048521 -0.000052085 -0.000058715 8 1 -0.000149021 0.000024482 0.000409475 9 1 0.000106222 0.000081887 0.000235618 10 1 -0.000088447 0.000129252 0.000202157 11 1 0.000020117 -0.000001618 -0.000036244 12 1 0.000155253 -0.000017033 0.000408614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442671 RMS 0.000508337 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 270.5078011164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 270.5078011164 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) = -343.557971212 A.U. after 8 cycles Convg = 0.8137D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 39.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17064 -19.17046 -19.15521 -10.29332 -10.28869 Alpha occ. eigenvalues -- -10.28699 -1.11654 -1.02320 -1.01624 -0.72223 Alpha occ. eigenvalues -- -0.71999 -0.58122 -0.54784 -0.53788 -0.51812 Alpha occ. eigenvalues -- -0.45388 -0.45220 -0.42613 -0.40467 -0.36718 Alpha occ. eigenvalues -- -0.35086 -0.29748 -0.27514 -0.25971 Alpha virt. eigenvalues -- 0.09198 0.11645 0.12993 0.13637 0.14542 Alpha virt. eigenvalues -- 0.14796 0.15584 0.17287 0.21408 0.22385 Alpha virt. eigenvalues -- 0.24183 0.26343 0.49172 0.51017 0.51533 Alpha virt. eigenvalues -- 0.54437 0.54491 0.55883 0.58367 0.70390 Alpha virt. eigenvalues -- 0.74964 0.76244 0.80673 0.82320 0.83179 Alpha virt. eigenvalues -- 0.84765 0.86945 0.89568 0.91370 0.92088 Alpha virt. eigenvalues -- 0.94906 1.05919 1.08440 1.11361 1.12145 Alpha virt. eigenvalues -- 1.18880 1.26108 1.30773 1.32701 1.35393 Alpha virt. eigenvalues -- 1.44578 1.45735 1.52825 1.61401 1.69286 Alpha virt. eigenvalues -- 1.72261 1.73644 1.81798 1.93545 1.93628 Alpha virt. eigenvalues -- 1.96481 2.00174 2.00621 2.02051 2.06215 Alpha virt. eigenvalues -- 2.07990 2.15505 2.25085 2.26747 2.32018 Alpha virt. eigenvalues -- 2.33287 2.43968 2.44626 2.47886 2.52377 Alpha virt. eigenvalues -- 2.59624 2.65011 2.76806 2.87795 2.90198 Alpha virt. eigenvalues -- 2.93358 2.93830 3.84663 3.97853 4.08369 Alpha virt. eigenvalues -- 4.27759 4.30235 4.40077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.269685 0.245295 -0.045805 -0.009866 -0.045927 0.247475 2 C 0.245295 4.653027 0.245348 -0.034954 0.002244 -0.040979 3 O -0.045805 0.245348 8.234422 0.247657 -0.046754 0.002139 4 C -0.009866 -0.034954 0.247657 4.653100 0.248813 -0.034852 5 O -0.045927 0.002244 -0.046754 0.248813 8.223089 0.248229 6 C 0.247475 -0.040979 0.002139 -0.034852 0.248229 4.649750 7 H -0.036805 0.379111 -0.028036 0.004689 0.000164 0.004593 8 H -0.052266 0.367041 -0.046593 -0.004550 0.000873 -0.000973 9 H -0.000590 0.007419 -0.049023 0.370440 -0.034291 -0.007526 10 H -0.000593 -0.006764 -0.033724 0.375161 -0.047678 0.007425 11 H -0.036389 0.004614 0.000154 0.004699 -0.027455 0.380733 12 H -0.053716 -0.001071 0.000947 -0.005150 -0.047406 0.359861 7 8 9 10 11 12 1 O -0.036805 -0.052266 -0.000590 -0.000593 -0.036389 -0.053716 2 C 0.379111 0.367041 0.007419 -0.006764 0.004614 -0.001071 3 O -0.028036 -0.046593 -0.049023 -0.033724 0.000154 0.000947 4 C 0.004689 -0.004550 0.370440 0.375161 0.004699 -0.005150 5 O 0.000164 0.000873 -0.034291 -0.047678 -0.027455 -0.047406 6 C 0.004593 -0.000973 -0.007526 0.007425 0.380733 0.359861 7 H 0.572089 -0.054542 -0.000151 -0.000294 -0.000297 0.000644 8 H -0.054542 0.640777 -0.000291 0.007079 0.000635 -0.000765 9 H -0.000151 -0.000291 0.620842 -0.054898 -0.000308 0.007701 10 H -0.000294 0.007079 -0.054898 0.600520 -0.000143 -0.000299 11 H -0.000297 0.000635 -0.000308 -0.000143 0.566901 -0.056615 12 H 0.000644 -0.000765 0.007701 -0.000299 -0.056615 0.670102 Mulliken atomic charges: 1 1 O -0.480499 2 C 0.179669 3 O -0.480733 4 C 0.184814 5 O -0.473903 6 C 0.184124 7 H 0.158834 8 H 0.143575 9 H 0.140675 10 H 0.154207 11 H 0.163472 12 H 0.125766 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.480499 2 C 0.482077 3 O -0.480733 4 C 0.479696 5 O -0.473903 6 C 0.473362 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.767537 2 C 0.898317 3 O -0.757251 4 C 0.903050 5 O -0.750873 6 C 0.902801 7 H -0.039294 8 H -0.091373 9 H -0.082967 10 H -0.071136 11 H -0.036286 12 H -0.107450 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.767537 2 C 0.767650 3 O -0.757251 4 C 0.748946 5 O -0.750873 6 C 0.759065 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 448.3037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7535 Y= 0.0052 Z= 0.1708 Tot= 0.7727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1103 YY= -34.0462 ZZ= -35.2585 XY= -0.0075 XZ= -0.0412 YZ= 3.1171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3053 YY= 0.7588 ZZ= -0.4535 XY= -0.0075 XZ= -0.0412 YZ= 3.1171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6013 YYY= 0.0168 ZZZ= 0.4576 XYY= 9.5984 XXY= -0.0282 XXZ= 0.3133 XZZ= -0.1372 YZZ= 0.1506 YYZ= 0.2484 XYZ= -1.4885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.2295 YYYY= -219.5166 ZZZZ= -70.0907 XXXY= -0.1412 XXXZ= -0.3840 YYYX= -0.0487 YYYZ= -0.9187 ZZZX= -0.0787 ZZZY= -0.3973 XXYY= -75.1676 XXZZ= -51.2094 YYZZ= -50.7533 XXYZ= 0.4075 YYXZ= 0.0475 ZZXY= 0.0399 N-N= 2.705078011164D+02 E-N=-1.346152610754D+03 KE= 3.406408120744D+02 Exact polarizability: 41.910 0.031 40.835 0.057 2.634 35.075 Approx polarizability: 55.723 0.042 53.824 0.066 0.500 49.253 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000098022 -0.000562024 -0.000911407 2 6 0.000067172 0.000319304 0.001360229 3 8 -0.000172626 -0.000034602 -0.000928847 4 6 -0.000030117 -0.000036650 0.001186191 5 8 0.000170252 0.000046211 -0.000965962 6 6 0.000067875 0.000399640 0.001400503 7 1 0.000007699 0.000012845 0.000027832 8 1 0.000167687 0.000016242 -0.000398885 9 1 -0.000093228 -0.000123248 -0.000194535 10 1 0.000113315 -0.000072949 -0.000224601 11 1 -0.000037355 0.000064057 0.000048606 12 1 -0.000162653 -0.000028824 -0.000399123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400503 RMS 0.000500530 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= 2 Difference= 8.8960657027D-05 Isotropic polarizability= 39.27 Bohr**3. 1 2 3 1 0.419103D+02 2 0.352793D-02 0.408350D+02 3 0.297619D-02 0.263281D+01 0.350737D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.7857917948D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.2560346208D-04 Max difference in off-diagonal hyperpolarizabilities= 5.4397374370D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.304119D+02 K= 2 block: 1 2 1 -0.123095D+00 2 0.158705D+02 -0.118053D-01 K= 3 block: 1 2 3 1 0.156877D+00 2 -0.142815D+02 -0.483197D-01 3 -0.284141D+02 -0.222861D+00 -0.492485D-01 Full mass-weighted force constant matrix: Low frequencies --- -24.9813 -19.6012 -16.5027 -0.0010 -0.0005 -0.0003 Low frequencies --- 121.7611 299.1545 325.2021 Diagonal vibrational polarizability: 9.2034599 25.3814069 8.3076965 Diagonal vibrational hyperpolarizability: 10.0404775 -0.7392886 0.0848467 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 -- 121.6660 299.1542 325.2021 Red. masses -- 2.7521 1.9715 2.6746 Frc consts -- 0.0240 0.1040 0.1667 IR Inten -- 10.5281 12.7506 3.6000 Raman Activ -- 0.2558 0.2925 0.5861 Depolar (P) -- 0.7500 0.7497 0.2994 Depolar (U) -- 0.8571 0.8570 0.4608 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.20 0.00 -0.07 0.10 0.02 0.00 0.00 2 6 0.01 0.07 -0.09 0.06 0.06 -0.08 -0.08 -0.10 0.12 3 8 0.02 -0.09 -0.10 -0.03 0.02 0.09 0.07 -0.09 -0.15 4 6 0.00 0.04 0.16 0.00 -0.10 -0.09 0.01 0.00 0.00 5 8 -0.02 -0.09 -0.10 0.03 0.02 0.09 0.07 0.10 0.15 6 6 -0.01 0.07 -0.09 -0.06 0.06 -0.08 -0.08 0.09 -0.11 7 1 0.01 0.00 -0.27 0.06 -0.03 -0.35 -0.06 0.01 0.43 8 1 -0.02 0.30 -0.10 0.24 0.29 -0.06 -0.32 -0.36 0.08 9 1 -0.32 0.15 0.37 0.27 -0.18 -0.27 0.02 -0.13 0.04 10 1 0.32 0.15 0.37 -0.27 -0.17 -0.27 0.02 0.14 -0.04 11 1 -0.01 0.00 -0.27 -0.06 -0.04 -0.36 -0.06 -0.01 -0.42 12 1 0.02 0.31 -0.10 -0.25 0.30 -0.06 -0.32 0.35 -0.08 4 5 6 A A A Frequencies -- 537.4361 555.4306 750.3126 Red. masses -- 7.9833 6.9558 5.2778 Frc consts -- 1.3586 1.2643 1.7506 IR Inten -- 6.9736 1.5355 0.0002 Raman Activ -- 1.1911 2.6973 4.1090 Depolar (P) -- 0.7500 0.7114 0.6094 Depolar (U) -- 0.8571 0.8314 0.7573 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.25 -0.17 0.37 0.00 0.00 0.27 0.00 0.00 2 6 0.18 0.17 0.08 0.07 -0.16 -0.04 0.01 -0.05 -0.09 3 8 0.27 -0.26 0.04 -0.10 -0.23 0.10 -0.13 0.27 -0.10 4 6 0.00 -0.07 -0.03 -0.32 0.00 0.00 -0.03 0.00 0.00 5 8 -0.27 -0.25 0.04 -0.10 0.23 -0.10 -0.12 -0.27 0.10 6 6 -0.18 0.17 0.08 0.07 0.16 0.04 0.01 0.05 0.09 7 1 0.00 0.26 0.00 -0.21 -0.04 -0.17 0.06 0.06 0.30 8 1 0.26 0.20 0.11 0.21 -0.17 -0.03 -0.21 -0.43 -0.13 9 1 0.15 0.07 -0.19 -0.35 0.06 -0.01 0.01 -0.10 0.02 10 1 -0.16 0.07 -0.19 -0.35 -0.06 0.01 0.01 0.10 -0.02 11 1 0.00 0.26 0.00 -0.21 0.04 0.18 0.06 -0.06 -0.30 12 1 -0.25 0.20 0.11 0.21 0.17 0.03 -0.21 0.43 0.13 7 8 9 A A A Frequencies -- 938.8999 952.6380 979.5160 Red. masses -- 4.3297 4.2166 5.7122 Frc consts -- 2.2488 2.2546 3.2291 IR Inten -- 46.2543 53.6966 11.1763 Raman Activ -- 4.9917 4.1047 1.0886 Depolar (P) -- 0.3939 0.7498 0.7500 Depolar (U) -- 0.5652 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.24 0.00 0.00 0.00 0.06 0.02 0.00 0.16 0.03 2 6 -0.16 0.27 0.08 0.28 0.01 0.11 0.11 -0.16 0.05 3 8 -0.01 -0.04 0.02 -0.12 0.05 -0.12 -0.16 -0.12 0.05 4 6 0.09 0.00 0.00 0.00 -0.17 0.01 0.00 0.38 -0.21 5 8 -0.01 0.04 -0.02 0.11 0.05 -0.12 0.16 -0.12 0.05 6 6 -0.16 -0.27 -0.08 -0.27 0.00 0.10 -0.11 -0.16 0.05 7 1 -0.36 0.37 0.03 0.31 0.03 0.22 -0.25 -0.10 -0.35 8 1 -0.15 0.23 0.07 0.03 0.04 0.06 0.07 0.26 0.03 9 1 0.09 0.02 -0.01 -0.17 -0.38 0.20 -0.12 0.14 -0.04 10 1 0.09 -0.02 0.01 0.17 -0.38 0.20 0.12 0.14 -0.04 11 1 -0.36 -0.37 -0.03 -0.31 0.03 0.22 0.25 -0.10 -0.36 12 1 -0.15 -0.23 -0.07 -0.03 0.03 0.06 -0.07 0.26 0.03 10 11 12 A A A Frequencies -- 986.9873 1118.1934 1162.4376 Red. masses -- 4.4801 1.9574 3.2258 Frc consts -- 2.5713 1.4420 2.5682 IR Inten -- 0.0532 42.8045 171.6659 Raman Activ -- 11.5987 1.5491 1.4494 Depolar (P) -- 0.0636 0.7500 0.7448 Depolar (U) -- 0.1195 0.8571 0.8537 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 0.00 0.10 0.09 -0.02 0.00 0.00 2 6 -0.15 -0.14 -0.18 0.07 -0.05 -0.13 -0.07 0.04 -0.14 3 8 -0.01 -0.05 0.12 0.00 -0.01 0.02 0.18 0.03 0.05 4 6 0.33 0.00 0.00 0.00 0.05 0.11 -0.23 0.00 0.00 5 8 -0.01 0.05 -0.13 0.00 -0.01 0.02 0.18 -0.03 -0.05 6 6 -0.16 0.14 0.18 -0.07 -0.05 -0.13 -0.08 -0.05 0.13 7 1 -0.28 -0.03 -0.05 0.01 0.14 0.28 0.01 0.14 0.23 8 1 -0.17 -0.31 -0.17 -0.22 -0.31 -0.17 -0.24 -0.19 -0.15 9 1 0.34 0.01 -0.01 0.40 -0.08 -0.13 -0.20 0.41 -0.15 10 1 0.34 -0.01 0.01 -0.40 -0.08 -0.14 -0.17 -0.40 0.16 11 1 -0.28 0.03 0.06 -0.01 0.15 0.28 0.02 -0.14 -0.23 12 1 -0.17 0.31 0.17 0.22 -0.31 -0.17 -0.24 0.18 0.15 13 14 15 A A A Frequencies -- 1169.6955 1188.1354 1196.8205 Red. masses -- 2.0211 2.4623 2.1150 Frc consts -- 1.6292 2.0480 1.7849 IR Inten -- 115.8905 181.3860 121.5508 Raman Activ -- 1.8655 3.7078 1.4015 Depolar (P) -- 0.7500 0.7500 0.7395 Depolar (U) -- 0.8571 0.8571 0.8502 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.08 -0.06 0.00 0.17 0.00 -0.06 0.00 0.00 2 6 -0.03 0.05 0.08 -0.04 -0.15 0.01 0.12 0.10 -0.05 3 8 -0.04 -0.04 -0.07 0.07 0.06 -0.01 -0.09 -0.08 0.01 4 6 0.00 0.12 0.15 0.00 -0.09 0.08 0.07 0.00 0.00 5 8 0.05 -0.04 -0.07 -0.08 0.06 -0.02 -0.09 0.08 -0.01 6 6 0.02 0.05 0.08 0.04 -0.15 0.01 0.12 -0.10 0.05 7 1 0.14 -0.12 -0.07 0.17 -0.38 -0.28 0.20 0.23 0.42 8 1 -0.07 0.20 0.05 -0.09 0.40 -0.01 -0.13 -0.33 -0.09 9 1 0.57 -0.11 -0.18 0.10 -0.10 0.01 0.00 0.24 -0.05 10 1 -0.57 -0.13 -0.18 -0.10 -0.10 0.01 0.00 -0.24 0.05 11 1 -0.14 -0.12 -0.08 -0.17 -0.38 -0.28 0.20 -0.23 -0.42 12 1 0.06 0.21 0.06 0.09 0.40 -0.01 -0.13 0.32 0.08 16 17 18 A A A Frequencies -- 1267.7014 1292.6678 1316.6406 Red. masses -- 1.1373 1.2157 1.1108 Frc consts -- 1.0768 1.1969 1.1346 IR Inten -- 10.2873 16.9677 1.1644 Raman Activ -- 7.1844 5.8318 16.6432 Depolar (P) -- 0.6952 0.7500 0.7435 Depolar (U) -- 0.8202 0.8571 0.8529 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 2 6 -0.02 -0.03 0.03 0.00 0.04 -0.02 -0.01 0.01 -0.01 3 8 -0.02 0.00 -0.03 -0.02 -0.03 0.05 0.00 -0.02 0.05 4 6 0.04 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 5 8 -0.02 0.00 0.03 0.02 -0.03 0.05 0.00 0.02 -0.05 6 6 -0.02 0.03 -0.03 0.00 0.04 -0.02 -0.01 -0.01 0.01 7 1 0.20 -0.21 -0.09 0.45 -0.17 0.16 0.39 -0.18 0.11 8 1 -0.20 0.22 -0.02 -0.42 0.16 -0.10 -0.36 0.20 -0.08 9 1 0.02 0.53 -0.16 -0.12 0.09 0.00 -0.01 -0.34 0.10 10 1 0.02 -0.54 0.16 0.12 0.09 0.00 -0.01 0.34 -0.10 11 1 0.20 0.21 0.08 -0.45 -0.17 0.16 0.39 0.18 -0.11 12 1 -0.20 -0.22 0.02 0.42 0.16 -0.10 -0.36 -0.20 0.08 19 20 21 A A A Frequencies -- 1419.1841 1467.7843 1470.4084 Red. masses -- 1.1624 1.2330 1.2328 Frc consts -- 1.3793 1.5650 1.5704 IR Inten -- 0.8435 30.3991 43.2610 Raman Activ -- 8.5923 8.3970 4.1433 Depolar (P) -- 0.7500 0.7500 0.7363 Depolar (U) -- 0.8571 0.8571 0.8481 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.06 -0.03 0.00 0.02 0.02 -0.02 0.00 0.00 2 6 0.03 -0.01 0.01 -0.04 0.03 -0.01 0.09 -0.04 0.01 3 8 0.04 0.02 0.02 0.03 -0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.03 -0.02 0.00 0.10 -0.04 0.00 0.00 0.00 5 8 -0.04 0.02 0.02 -0.03 -0.01 0.01 0.00 -0.01 -0.01 6 6 -0.03 -0.01 0.01 0.04 0.03 -0.01 0.09 0.04 -0.01 7 1 -0.32 0.19 -0.04 0.24 -0.15 -0.02 -0.39 0.22 -0.07 8 1 -0.39 0.21 -0.08 0.20 -0.21 0.03 -0.47 0.21 -0.10 9 1 -0.03 -0.36 0.14 -0.05 -0.53 0.20 -0.08 -0.01 0.05 10 1 0.03 -0.36 0.14 0.05 -0.53 0.20 -0.07 0.00 -0.05 11 1 0.32 0.19 -0.05 -0.23 -0.15 -0.02 -0.39 -0.22 0.07 12 1 0.39 0.21 -0.08 -0.19 -0.21 0.03 -0.47 -0.21 0.10 22 23 24 A A A Frequencies -- 1551.8463 1556.0719 1566.1425 Red. masses -- 1.0888 1.0910 1.1127 Frc consts -- 1.5449 1.5564 1.6080 IR Inten -- 0.4152 0.4211 0.0002 Raman Activ -- 20.5177 7.3852 12.6097 Depolar (P) -- 0.7459 0.7500 0.4828 Depolar (U) -- 0.8545 0.8571 0.6512 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.03 0.04 0.03 -0.02 -0.04 -0.03 3 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.00 0.00 0.00 -0.02 0.01 0.06 0.00 0.00 5 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.02 -0.03 0.04 0.03 -0.02 0.04 0.03 7 1 0.05 -0.12 -0.29 -0.02 -0.14 -0.47 -0.01 0.11 0.37 8 1 -0.11 -0.30 0.00 -0.28 -0.41 -0.02 0.21 0.34 0.01 9 1 -0.44 0.07 0.32 0.01 0.06 -0.03 -0.34 0.08 0.25 10 1 -0.44 -0.07 -0.32 0.00 0.06 -0.02 -0.34 -0.08 -0.26 11 1 0.05 0.12 0.28 0.02 -0.14 -0.47 -0.01 -0.11 -0.37 12 1 -0.11 0.29 0.00 0.28 -0.41 -0.02 0.22 -0.34 -0.01 25 26 27 A A A Frequencies -- 3002.4210 3003.9109 3026.8653 Red. masses -- 1.0695 1.0712 1.0535 Frc consts -- 5.6804 5.6951 5.6870 IR Inten -- 164.3926 7.7518 84.8809 Raman Activ -- 5.6540 136.4893 157.8680 Depolar (P) -- 0.3223 0.2152 0.0954 Depolar (U) -- 0.4874 0.3542 0.1742 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 0.01 0.04 0.01 -0.01 -0.06 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 -0.01 0.00 0.00 -0.06 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.06 0.01 0.01 0.04 0.00 0.00 -0.01 7 1 -0.06 -0.09 0.05 0.07 0.12 -0.06 0.00 0.00 0.00 8 1 0.10 -0.01 -0.55 -0.15 0.02 0.78 0.01 0.00 -0.10 9 1 0.01 0.01 0.02 0.05 0.03 0.08 0.38 0.18 0.56 10 1 0.00 0.00 0.00 0.05 -0.03 -0.08 0.38 -0.18 -0.55 11 1 0.08 -0.13 0.06 0.05 -0.08 0.04 0.00 0.00 0.00 12 1 -0.15 -0.02 -0.78 -0.11 -0.01 -0.55 0.01 0.00 0.09 28 29 30 A A A Frequencies -- 3071.6711 3141.7034 3143.5770 Red. masses -- 1.1159 1.0975 1.0979 Frc consts -- 6.2036 6.3822 6.3925 IR Inten -- 59.7099 56.7383 17.4630 Raman Activ -- 82.3238 65.9656 150.0675 Depolar (P) -- 0.7499 0.7146 0.2478 Depolar (U) -- 0.8571 0.8336 0.3971 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 0.03 0.04 -0.03 -0.04 -0.06 0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.05 -0.03 -0.03 0.04 -0.02 7 1 -0.01 -0.01 0.00 -0.29 -0.47 0.18 0.39 0.64 -0.24 8 1 0.00 0.00 -0.01 -0.02 0.01 0.11 0.02 -0.01 -0.12 9 1 -0.40 -0.18 -0.55 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 0.40 -0.18 -0.55 0.00 0.00 0.01 -0.01 0.00 0.01 11 1 0.01 -0.01 0.00 0.39 -0.64 0.25 0.29 -0.47 0.18 12 1 0.00 0.00 -0.01 0.02 0.01 0.14 0.01 0.01 0.08 ------------------- - 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 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 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 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 90.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 331.12192 359.36325 596.82438 X 1.00000 0.00011 0.00007 Y -0.00012 0.99858 0.05325 Z -0.00007 -0.05325 0.99858 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26158 0.24102 0.14512 Rotational constants (GHZ): 5.45038 5.02205 3.02391 Zero-point vibrational energy 260673.0 (Joules/Mol) 62.30234 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 175.05 430.42 467.89 773.25 799.14 (Kelvin) 1079.53 1350.87 1370.63 1409.30 1420.05 1608.83 1672.49 1682.93 1709.46 1721.96 1823.94 1859.86 1894.35 2041.89 2111.81 2115.59 2232.76 2238.84 2253.33 4319.81 4321.95 4354.98 4419.44 4520.21 4522.90 Zero-point correction= 0.099285 (Hartree/Particle) Thermal correction to Energy= 0.104430 Thermal correction to Enthalpy= 0.105375 Thermal correction to Gibbs Free Energy= 0.070627 Sum of electronic and zero-point Energies= -343.458622 Sum of electronic and thermal Energies= -343.453476 Sum of electronic and thermal Enthalpies= -343.452532 Sum of electronic and thermal Free Energies= -343.487280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.531 17.944 73.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 25.766 Vibrational 63.754 11.983 7.962 Vibration 1 0.609 1.931 3.074 Vibration 2 0.692 1.675 1.422 Vibration 3 0.709 1.625 1.284 Vibration 4 0.892 1.167 0.571 Vibration 5 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.326545D-32 -32.486057 -74.801911 Total V=0 0.151993D+14 13.181823 30.352269 Vib (Bot) 0.101945D-44 -44.991636 -103.597070 Vib (Bot) 1 0.167901D+01 0.225053 0.518203 Vib (Bot) 2 0.636017D+00 -0.196531 -0.452530 Vib (Bot) 3 0.576240D+00 -0.239396 -0.551230 Vib (Bot) 4 0.295512D+00 -0.529425 -1.219046 Vib (Bot) 5 0.281067D+00 -0.551190 -1.269161 Vib (V=0) 0.474509D+01 0.676244 1.557110 Vib (V=0) 1 0.225188D+01 0.352544 0.811763 Vib (V=0) 2 0.130902D+01 0.116947 0.269281 Vib (V=0) 3 0.126292D+01 0.101377 0.233430 Vib (V=0) 4 0.108080D+01 0.033745 0.077701 Vib (V=0) 5 0.107358D+01 0.030836 0.071003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335775D+08 7.526048 17.329367 Rotational 0.953961D+05 4.979530 11.465793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000066290 0.000088991 0.000023291 2 6 -0.000008160 -0.000035829 -0.000043192 3 8 -0.000001337 0.000041928 -0.000041458 4 6 0.000028635 0.000004263 0.000028840 5 8 0.000007358 -0.000024590 0.000018035 6 6 -0.000078943 -0.000073013 0.000000604 7 1 0.000030612 0.000007752 -0.000008602 8 1 -0.000007824 -0.000021155 0.000007531 9 1 -0.000017947 0.000027752 -0.000014998 10 1 -0.000008882 -0.000034812 0.000009199 11 1 -0.000006876 -0.000008251 0.000032200 12 1 -0.000002927 0.000026964 -0.000011451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088991 RMS 0.000033382 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000066( 1) 0.000089( 13) 0.000023( 25) 2 C -0.000008( 2) -0.000036( 14) -0.000043( 26) 3 O -0.000001( 3) 0.000042( 15) -0.000041( 27) 4 C 0.000029( 4) 0.000004( 16) 0.000029( 28) 5 O 0.000007( 5) -0.000025( 17) 0.000018( 29) 6 C -0.000079( 6) -0.000073( 18) 0.000001( 30) 7 H 0.000031( 7) 0.000008( 19) -0.000009( 31) 8 H -0.000008( 8) -0.000021( 20) 0.000008( 32) 9 H -0.000018( 9) 0.000028( 21) -0.000015( 33) 10 H -0.000009( 10) -0.000035( 22) 0.000009( 34) 11 H -0.000007( 11) -0.000008( 23) 0.000032( 35) 12 H -0.000003( 12) 0.000027( 24) -0.000011( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000088991 RMS 0.000033382 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 --- 0.00219 0.00715 0.01314 0.05147 0.06094 Eigenvalues --- 0.06395 0.06735 0.07819 0.08566 0.10822 Eigenvalues --- 0.11674 0.12825 0.14383 0.15817 0.18223 Eigenvalues --- 0.19443 0.20898 0.23498 0.40553 0.41473 Eigenvalues --- 0.42883 0.51686 0.60832 0.62007 0.75055 Eigenvalues --- 0.81342 0.83470 0.83866 0.92862 0.95854 Angle between quadratic step and forces= 78.97 degrees. Linear search not attempted -- first point. TrRot= 0.000122 0.000410 -0.000403 -0.000156 0.000119 -0.000156 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.96709 0.00007 0.00000 -0.00237 -0.00277 -1.96986 Y1 -1.11183 0.00009 0.00000 0.00418 0.00521 -1.10662 Z1 -1.46113 0.00002 0.00000 0.00043 0.00026 -1.46087 X2 -1.87184 -0.00001 0.00000 0.00031 0.00023 -1.87161 Y2 -1.10575 -0.00004 0.00000 -0.00062 0.00037 -1.10538 Z2 1.21641 -0.00004 0.00000 0.00032 0.00014 1.21655 X3 0.64933 0.00000 0.00000 0.00107 0.00108 0.65041 Y3 -1.17108 0.00004 0.00000 -0.00050 -0.00030 -1.17138 Z3 2.08520 -0.00004 0.00000 -0.00215 -0.00263 2.08256 X4 1.93064 0.00003 0.00000 -0.00043 0.00020 1.93084 Y4 1.08555 0.00000 0.00000 0.00078 0.00058 1.08614 Z4 1.43081 0.00003 0.00000 0.00023 -0.00040 1.43041 X5 0.99333 0.00001 0.00000 0.00244 0.00311 0.99644 Y5 2.09854 -0.00002 0.00000 -0.00047 -0.00037 2.09817 Z5 -0.86184 0.00002 0.00000 -0.00157 -0.00209 -0.86393 X6 0.16617 -0.00008 0.00000 -0.00010 -0.00023 0.16594 Y6 0.14815 -0.00007 0.00000 -0.00105 -0.00069 0.14745 Z6 -2.48229 0.00000 0.00000 0.00016 -0.00026 -2.48255 X7 -2.79754 0.00003 0.00000 0.00225 0.00172 -2.79582 Y7 -2.82319 0.00001 0.00000 -0.00228 -0.00100 -2.82419 Z7 1.88543 -0.00001 0.00000 -0.00134 -0.00141 1.88402 X8 -2.85031 -0.00001 0.00000 -0.00019 0.00035 -2.84996 Y8 0.57488 -0.00002 0.00000 -0.00250 -0.00120 0.57367 Z8 1.95856 0.00001 0.00000 0.00405 0.00398 1.96254 X9 3.93869 -0.00002 0.00000 0.00034 0.00080 3.93948 Y9 0.57730 0.00003 0.00000 0.00326 0.00244 0.57974 Z9 1.28463 -0.00001 0.00000 0.00369 0.00282 1.28745 X10 1.65983 -0.00001 0.00000 -0.00479 -0.00353 1.65630 Y10 2.56766 -0.00003 0.00000 0.00012 0.00001 2.56767 Z10 2.85965 0.00001 0.00000 0.00007 -0.00053 2.85913 X11 -0.40766 -0.00001 0.00000 0.00169 0.00163 -0.40603 Y11 1.02631 -0.00001 0.00000 -0.00197 -0.00144 1.02488 Z11 -4.25824 0.00003 0.00000 -0.00074 -0.00110 -4.25933 X12 1.70262 0.00000 0.00000 -0.00199 -0.00258 1.70004 Y12 -1.21571 0.00003 0.00000 -0.00350 -0.00361 -1.21932 Z12 -2.81742 -0.00001 0.00000 0.00181 0.00121 -2.81621 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005205 0.001800 NO RMS Displacement 0.001946 0.001200 NO Predicted change in Energy=-1.943722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6O3|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,3,5-Trioxane (alpha-Trioxymethy lene)||0,1|O,-1.0409380061,-0.5883535662,-0.7731980743|C,-0.9905350668 ,-0.5851377168,0.6436963019|O,0.3436102706,-0.6197099605,1.1034383712| C,1.0216494935,0.5744498453,0.7571532664|O,0.5256493824,1.1104993901,- 0.4560660782|C,0.0879308494,0.0783964327,-1.3135708633|H,-1.4803957803 ,-1.4939680019,0.9977275071|H,-1.5083176953,0.3042118928,1.0364240346| H,2.0842638152,0.3054926178,0.6797979412|H,0.8783433574,1.3587482056,1 .5132621465|H,-0.2157245589,0.5431013784,-2.2533624234|H,0.9009860295, -0.6433243671,-1.4909151855||Version=x86-Win32-G03RevB.04|State=1-A|HF 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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 29 minutes 31.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 00:38:36 2010.