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= 4144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------- 2-Pyrone -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21149 -0.0004 1.04213 O -0.31061 0.00028 2.24467 O 1.09729 -0.00003 0.49556 C 1.32385 0.0001 -0.8306 C 0.33259 0.00003 -1.75066 H 2.38493 0.00025 -1.05713 H 0.56806 0.00013 -2.80794 C -1.01885 -0.00003 -1.27468 H -1.83768 0.00007 -1.98958 C -1.27964 -0.00011 0.05955 H -2.28746 0.00001 0.45841 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 6 0 -0.211490 -0.000402 1.042126 2 8 0 -0.310613 0.000281 2.244667 3 8 0 1.097286 -0.000026 0.495562 4 6 0 1.323847 0.000102 -0.830597 5 6 0 0.332593 0.000028 -1.750661 6 1 0 2.384933 0.000247 -1.057127 7 1 0 0.568057 0.000128 -2.807943 8 6 0 -1.018846 -0.000033 -1.274682 9 1 0 -1.837681 0.000071 -1.989581 10 6 0 -1.279644 -0.000110 0.059549 11 1 0 -2.287457 0.000007 0.458405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206619 0.000000 3 O 1.418319 2.245339 0.000000 4 C 2.421643 3.482629 1.345373 0.000000 5 C 2.845291 4.046771 2.372820 1.352443 0.000000 6 H 3.338903 4.262371 2.017146 1.084996 2.166353 7 H 3.928196 5.128442 3.345628 2.116864 1.083184 8 C 2.453451 3.589903 2.758946 2.384413 1.432810 9 H 3.440311 4.501198 3.845773 3.367269 2.183385 10 C 1.451347 2.390347 2.416590 2.751459 2.424081 11 H 2.156472 2.664328 3.384948 3.834456 3.427045 6 7 8 9 10 6 H 0.000000 7 H 2.523171 0.000000 8 C 3.410724 2.206615 0.000000 9 H 4.324342 2.541120 1.087001 0.000000 10 C 3.830938 3.411233 1.359481 2.123756 0.000000 11 H 4.912033 4.338547 2.147781 2.488962 1.083870 11 11 H 0.000000 Stoichiometry C5H4O2 Framework group C1[X(C5H4O2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062414 0.045064 -0.000409 2 8 0 -2.265588 -0.046057 0.000261 3 8 0 -0.316935 -1.161539 -0.000077 4 6 0 1.028351 -1.176842 0.000061 5 6 0 1.781177 -0.053296 0.000039 6 1 0 1.418843 -2.189133 0.000166 7 1 0 2.862327 -0.119653 0.000145 8 6 0 1.098699 1.206533 0.000027 9 1 0 1.676011 2.127555 0.000174 10 6 0 -0.259939 1.254379 -0.000060 11 1 0 -0.812242 2.186975 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6911690 2.8577062 1.9024362 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.007671394421 0.085158242824 -0.000772547061 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 C1 Shell 2 SP 3 bf 2 - 5 -2.007671394421 0.085158242824 -0.000772547061 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 C1 Shell 3 SP 1 bf 6 - 9 -2.007671394421 0.085158242824 -0.000772547061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.007671394421 0.085158242824 -0.000772547061 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -4.281340080741 -0.087035231551 0.000493884349 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 O2 Shell 6 SP 3 bf 17 - 20 -4.281340080741 -0.087035231551 0.000493884349 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 O2 Shell 7 SP 1 bf 21 - 24 -4.281340080741 -0.087035231551 0.000493884349 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -4.281340080741 -0.087035231551 0.000493884349 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -0.598920300003 -2.194989734551 -0.000146330076 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 -0.598920300003 -2.194989734551 -0.000146330076 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 -0.598920300003 -2.194989734551 -0.000146330076 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -0.598920300003 -2.194989734551 -0.000146330076 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.943302116042 -2.223909505519 0.000115787531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.943302116042 -2.223909505519 0.000115787531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.943302116042 -2.223909505519 0.000115787531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.943302116042 -2.223909505519 0.000115787531 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.365936062641 -0.100714985286 0.000074403930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.365936062641 -0.100714985286 0.000074403930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.365936062641 -0.100714985286 0.000074403930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.365936062641 -0.100714985286 0.000074403930 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 2.681224907626 -4.136862605146 0.000313919868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 2.681224907626 -4.136862605146 0.000313919868 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 5.409013327266 -0.226112132017 0.000274460247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 5.409013327266 -0.226112132017 0.000274460247 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 2.076240470263 2.280016263256 0.000050233451 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 C8 Shell 26 SP 3 bf 81 - 84 2.076240470263 2.280016263256 0.000050233451 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 C8 Shell 27 SP 1 bf 85 - 88 2.076240470263 2.280016263256 0.000050233451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 2.076240470263 2.280016263256 0.000050233451 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.167201315492 4.020496062212 0.000328064310 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 3.167201315492 4.020496062212 0.000328064310 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 97 - 97 -0.491214091643 2.370432425414 -0.000113209192 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 C10 Shell 32 SP 3 bf 98 - 101 -0.491214091643 2.370432425414 -0.000113209192 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 C10 Shell 33 SP 1 bf 102 - 105 -0.491214091643 2.370432425414 -0.000113209192 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 106 - 111 -0.491214091643 2.370432425414 -0.000113209192 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -1.534915481734 4.132783759633 0.000175109429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -1.534915481734 4.132783759633 0.000175109429 0.1612777588D+00 0.1000000000D+01 There are 113 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3655456068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -343.366512885 A.U. after 16 cycles Convg = 0.3758D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 27 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 198 with in-core refinement. Isotropic polarizability for W= 0.000000 52.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22188 -19.12890 -10.31850 -10.27878 -10.23272 Alpha occ. eigenvalues -- -10.21295 -10.21232 -1.11675 -1.02736 -0.84055 Alpha occ. eigenvalues -- -0.77588 -0.67030 -0.64925 -0.54522 -0.52388 Alpha occ. eigenvalues -- -0.48667 -0.46908 -0.45202 -0.43169 -0.40384 Alpha occ. eigenvalues -- -0.36566 -0.36198 -0.33417 -0.27430 -0.23959 Alpha virt. eigenvalues -- -0.06150 0.00642 0.08068 0.11582 0.12059 Alpha virt. eigenvalues -- 0.14952 0.15277 0.16272 0.25072 0.27491 Alpha virt. eigenvalues -- 0.28867 0.31521 0.43030 0.45853 0.48437 Alpha virt. eigenvalues -- 0.50394 0.50917 0.56202 0.56344 0.57895 Alpha virt. eigenvalues -- 0.58190 0.60397 0.62619 0.64305 0.67455 Alpha virt. eigenvalues -- 0.67608 0.78541 0.81064 0.81315 0.83656 Alpha virt. eigenvalues -- 0.89018 0.90156 0.91932 0.98220 0.99087 Alpha virt. eigenvalues -- 1.01985 1.04139 1.04939 1.09948 1.10875 Alpha virt. eigenvalues -- 1.20970 1.22253 1.29646 1.36983 1.40075 Alpha virt. eigenvalues -- 1.42817 1.45394 1.46575 1.51160 1.52443 Alpha virt. eigenvalues -- 1.62446 1.70921 1.73367 1.80820 1.80900 Alpha virt. eigenvalues -- 1.84436 1.87326 1.89842 1.95599 1.97902 Alpha virt. eigenvalues -- 1.98440 2.08093 2.12918 2.14358 2.15120 Alpha virt. eigenvalues -- 2.23979 2.27979 2.33441 2.33575 2.54701 Alpha virt. eigenvalues -- 2.57944 2.63149 2.66371 2.67266 2.69736 Alpha virt. eigenvalues -- 2.71610 2.77790 2.83042 2.99620 3.17549 Alpha virt. eigenvalues -- 3.35306 3.97517 4.05467 4.13225 4.23059 Alpha virt. eigenvalues -- 4.31445 4.46301 4.61509 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22188 -19.12890 -10.31850 -10.27878 -10.23272 1 1 C 1S -0.00001 -0.00004 0.99299 0.00008 -0.00003 2 2S 0.00011 0.00029 0.04848 -0.00055 -0.00008 3 2PX 0.00013 0.00009 0.00001 -0.00008 -0.00003 4 2PY -0.00040 -0.00002 -0.00095 0.00002 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00123 -0.00318 -0.00781 0.00195 -0.00189 7 3PX -0.00066 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0.00241 0.00000 0.00000 -0.00012 101 2PZ 0.00000 0.00000 0.00276 0.00001 0.00000 102 3S -0.00036 0.00001 0.00000 0.00000 -0.00259 103 3PX -0.00055 0.00000 0.00000 0.00000 -0.00154 104 3PY -0.00001 0.00076 0.00000 0.00000 -0.00060 105 3PZ 0.00000 0.00000 0.00181 0.00001 0.00000 106 4XX -0.00007 0.00000 0.00000 0.00000 0.00004 107 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 -0.00041 0.00000 0.00000 0.00010 110 4XZ 0.00000 0.00000 0.00009 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00009 0.00000 0.00000 -0.00001 113 2S 0.00007 0.00038 0.00000 0.00000 -0.00089 96 97 98 99 100 96 2S 0.13433 97 10 C 1S 0.00026 2.05292 98 2S -0.00364 -0.01359 0.32354 99 2PX -0.00768 0.00000 0.00000 0.42578 100 2PY -0.00175 0.00000 0.00000 0.00000 0.40957 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S -0.00624 -0.03413 0.23649 0.00000 0.00000 103 3PX -0.00709 0.00000 0.00000 0.05843 0.00000 104 3PY -0.00275 0.00000 0.00000 0.00000 0.08831 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX -0.00008 -0.00143 -0.00085 0.00000 0.00000 107 4YY 0.00015 -0.00157 0.00092 0.00000 0.00000 108 4ZZ 0.00009 -0.00090 -0.01129 0.00000 0.00000 109 4XY 0.00038 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00086 -0.00210 0.03321 0.02580 0.07395 113 2S -0.00414 -0.00133 0.01435 0.01446 0.04335 101 102 103 104 105 101 2PZ 0.35541 102 3S 0.00000 0.40274 103 3PX 0.00000 0.00000 0.04085 104 3PY 0.00000 0.00000 0.00000 0.07327 105 3PZ 0.14173 0.00000 0.00000 0.00000 0.17664 106 4XX 0.00000 -0.00306 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00289 0.00000 0.00000 0.00000 108 4ZZ 0.00000 -0.00792 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.04634 0.00850 0.03560 0.00000 113 2S 0.00000 0.02066 0.00610 0.03150 0.00000 106 107 108 109 110 106 4XX 0.00081 107 4YY -0.00012 0.00111 108 4ZZ 0.00005 0.00001 0.00092 109 4XY 0.00000 0.00000 0.00000 0.00169 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00052 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00054 0.00308 -0.00070 0.00343 0.00000 113 2S -0.00077 0.00279 -0.00068 0.00069 0.00000 111 112 113 111 4YZ 0.00023 112 11 H 1S 0.00000 0.21413 113 2S 0.00000 0.10077 0.12868 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.72868 3 2PX 0.73956 4 2PY 0.65582 5 2PZ 0.54176 6 3S 0.27483 7 3PX 0.00806 8 3PY 0.10108 9 3PZ 0.29910 10 4XX 0.01399 11 4YY -0.00116 12 4ZZ -0.02913 13 4XY 0.05371 14 4XZ 0.02359 15 4YZ 0.00703 16 2 O 1S 1.99241 17 2S 0.90440 18 2PX 0.91602 19 2PY 1.09903 20 2PZ 0.86189 21 3S 1.03966 22 3PX 0.43611 23 3PY 0.65991 24 3PZ 0.56015 25 4XX 0.00019 26 4YY -0.01423 27 4ZZ -0.01008 28 4XY 0.00730 29 4XZ 0.01065 30 4YZ 0.00012 31 3 O 1S 1.99222 32 2S 0.90386 33 2PX 0.88962 34 2PY 1.00795 35 2PZ 1.02121 36 3S 0.99940 37 3PX 0.41075 38 3PY 0.55365 39 3PZ 0.64938 40 4XX 0.00936 41 4YY -0.00037 42 4ZZ -0.01303 43 4XY 0.00719 44 4XZ 0.00586 45 4YZ 0.00334 46 4 C 1S 1.99180 47 2S 0.72088 48 2PX 0.63589 49 2PY 0.80773 50 2PZ 0.56863 51 3S 0.43766 52 3PX 0.08796 53 3PY 0.20288 54 3PZ 0.37179 55 4XX 0.01204 56 4YY 0.01477 57 4ZZ -0.02651 58 4XY 0.01878 59 4XZ 0.01372 60 4YZ 0.00382 61 5 C 1S 1.99178 62 2S 0.70008 63 2PX 0.75230 64 2PY 0.74652 65 2PZ 0.61439 66 3S 0.51431 67 3PX 0.25053 68 3PY 0.14220 69 3PZ 0.46281 70 4XX 0.01551 71 4YY 0.00003 72 4ZZ -0.02446 73 4XY 0.01118 74 4XZ 0.00241 75 4YZ 0.00527 76 6 H 1S 0.53131 77 2S 0.29449 78 7 H 1S 0.52764 79 2S 0.31661 80 8 C 1S 1.99191 81 2S 0.71915 82 2PX 0.77915 83 2PY 0.75350 84 2PZ 0.52342 85 3S 0.51199 86 3PX 0.19314 87 3PY 0.21301 88 3PZ 0.39043 89 4XX 0.00314 90 4YY 0.00864 91 4ZZ -0.02485 92 4XY 0.01432 93 4XZ 0.00650 94 4YZ 0.00341 95 9 H 1S 0.53073 96 2S 0.31008 97 10 C 1S 1.99184 98 2S 0.70468 99 2PX 0.76671 100 2PY 0.73143 101 2PZ 0.59661 102 3S 0.55683 103 3PX 0.15862 104 3PY 0.24668 105 3PZ 0.44651 106 4XX 0.00338 107 4YY 0.00827 108 4ZZ -0.02433 109 4XY 0.01470 110 4XZ 0.00451 111 4YZ 0.00169 112 11 H 1S 0.52683 113 2S 0.30764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298803 0.594451 0.196813 -0.015391 -0.022746 0.001178 2 O 0.594451 8.013390 -0.077001 0.001981 0.000479 -0.000143 3 O 0.196813 -0.077001 8.188758 0.291762 -0.031045 -0.043050 4 C -0.015391 0.001981 0.291762 4.722479 0.575171 0.378095 5 C -0.022746 0.000479 -0.031045 0.575171 4.962924 -0.054171 6 H 0.001178 -0.000143 -0.043050 0.378095 -0.054171 0.542686 7 H 0.000666 0.000004 0.002654 -0.035610 0.361453 -0.002479 8 C -0.018509 0.003778 -0.011785 -0.035009 0.455355 0.004204 9 H 0.002705 -0.000067 -0.000138 0.004665 -0.042037 -0.000167 10 C 0.400634 -0.073140 -0.079729 -0.026727 -0.024696 -0.000376 11 H -0.029580 -0.000200 0.003157 0.000435 0.004195 0.000023 7 8 9 10 11 1 C 0.000666 -0.018509 0.002705 0.400634 -0.029580 2 O 0.000004 0.003778 -0.000067 -0.073140 -0.000200 3 O 0.002654 -0.011785 -0.000138 -0.079729 0.003157 4 C -0.035610 -0.035009 0.004665 -0.026727 0.000435 5 C 0.361453 0.455355 -0.042037 -0.024696 0.004195 6 H -0.002479 0.004204 -0.000167 -0.000376 0.000023 7 H 0.552088 -0.034413 -0.004373 0.004377 -0.000121 8 C -0.034413 4.892752 0.359984 0.510094 -0.039572 9 H -0.004373 0.359984 0.560071 -0.033921 -0.005912 10 C 0.004377 0.510094 -0.033921 5.173912 0.357686 11 H -0.000121 -0.039572 -0.005912 0.357686 0.544357 Mulliken atomic charges: 1 1 C 0.590974 2 O -0.463532 3 O -0.440395 4 C 0.138150 5 C -0.184882 6 H 0.174200 7 H 0.155754 8 C -0.086878 9 H 0.159191 10 C -0.208114 11 H 0.165532 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590974 2 O -0.463532 3 O -0.440395 4 C 0.312350 5 C -0.029128 6 H 0.000000 7 H 0.000000 8 C 0.072313 9 H 0.000000 10 C -0.042582 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.023001 2 O -0.769082 3 O -0.550949 4 C 0.353802 5 C -0.258829 6 H 0.041562 7 H 0.054226 8 C 0.286247 9 H 0.034822 10 C -0.270928 11 H 0.056128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.023001 2 O -0.769082 3 O -0.550949 4 C 0.395364 5 C -0.204603 6 H 0.000000 7 H 0.000000 8 C 0.321069 9 H 0.000000 10 C -0.214801 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.4311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5106 Y= 0.8443 Z= -0.0008 Tot= 4.5890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8772 YY= -34.2907 ZZ= -40.1989 XY= -2.0885 XZ= 0.0024 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7549 YY= 4.8316 ZZ= -1.0766 XY= -2.0885 XZ= 0.0024 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4977 YYY= -1.9882 ZZZ= 0.0006 XYY= 3.5453 XXY= -0.2319 XXZ= -0.0015 XZZ= -5.8471 YZZ= -2.8521 YYZ= 0.0025 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5442 YYYY= -238.9873 ZZZZ= -37.1701 XXXY= 0.8090 XXXZ= 0.0066 YYYX= -7.6420 YYYZ= 0.0018 ZZZX= -0.0021 ZZZY= 0.0008 XXYY= -110.5682 XXZZ= -86.5087 YYZZ= -54.1634 XXYZ= 0.0005 YYXZ= 0.0008 ZZXY= 0.7921 N-N= 2.753655456068D+02 E-N=-1.351970812185D+03 KE= 3.402558565828D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22188 29.02340 2 (A)--O -19.12890 29.02570 3 (A)--O -10.31850 15.88764 4 (A)--O -10.27878 15.88238 5 (A)--O -10.23272 15.88045 6 (A)--O -10.21295 15.87902 7 (A)--O -10.21232 15.87938 8 (A)--O -1.11675 2.51511 9 (A)--O -1.02736 2.73847 10 (A)--O -0.84055 1.64285 11 (A)--O -0.77588 1.81649 12 (A)--O -0.67030 1.72053 13 (A)--O -0.64925 1.74078 14 (A)--O -0.54522 1.31480 15 (A)--O -0.52388 1.49234 16 (A)--O -0.48667 1.50807 17 (A)--O -0.46908 1.59603 18 (A)--O -0.45202 1.56792 19 (A)--O -0.43169 2.11305 20 (A)--O -0.40384 1.70094 21 (A)--O -0.36566 1.74972 22 (A)--O -0.36198 2.08507 23 (A)--O -0.33417 1.31403 24 (A)--O -0.27430 2.41427 25 (A)--O -0.23959 1.63951 26 (A)--V -0.06150 1.63576 27 (A)--V 0.00642 1.74740 28 (A)--V 0.08068 1.00157 29 (A)--V 0.11582 1.49450 30 (A)--V 0.12059 1.97498 31 (A)--V 0.14952 1.66956 32 (A)--V 0.15277 1.58760 33 (A)--V 0.16272 1.24176 34 (A)--V 0.25072 2.23897 35 (A)--V 0.27491 2.00243 36 (A)--V 0.28867 1.72741 37 (A)--V 0.31521 1.55488 38 (A)--V 0.43030 2.16687 39 (A)--V 0.45853 1.87118 40 (A)--V 0.48437 1.96914 41 (A)--V 0.50394 2.45384 42 (A)--V 0.50917 2.24583 43 (A)--V 0.56202 2.26547 44 (A)--V 0.56344 2.00378 45 (A)--V 0.57895 1.72332 46 (A)--V 0.58190 2.05826 47 (A)--V 0.60397 2.34137 48 (A)--V 0.62619 2.30209 49 (A)--V 0.64305 2.14238 50 (A)--V 0.67455 2.23351 51 (A)--V 0.67608 3.31671 52 (A)--V 0.78541 2.37230 53 (A)--V 0.81064 2.71119 54 (A)--V 0.81315 2.69946 55 (A)--V 0.83656 2.67071 56 (A)--V 0.89018 2.60937 57 (A)--V 0.90156 2.72183 58 (A)--V 0.91932 2.35258 59 (A)--V 0.98220 3.53390 60 (A)--V 0.99087 2.73489 61 (A)--V 1.01985 2.42289 62 (A)--V 1.04139 2.32921 63 (A)--V 1.04939 3.38757 64 (A)--V 1.09948 2.37940 65 (A)--V 1.10875 3.00969 66 (A)--V 1.20970 2.62802 67 (A)--V 1.22253 2.40819 68 (A)--V 1.29646 2.50156 69 (A)--V 1.36983 2.53190 70 (A)--V 1.40075 2.69809 71 (A)--V 1.42817 2.65678 72 (A)--V 1.45394 2.65812 73 (A)--V 1.46575 2.70362 74 (A)--V 1.51160 2.65134 75 (A)--V 1.52443 2.96225 76 (A)--V 1.62446 2.92428 77 (A)--V 1.70921 3.12580 78 (A)--V 1.73367 3.36619 79 (A)--V 1.80820 2.84302 80 (A)--V 1.80900 3.08509 81 (A)--V 1.84436 3.07010 82 (A)--V 1.87326 3.57123 83 (A)--V 1.89842 3.25926 84 (A)--V 1.95599 3.43411 85 (A)--V 1.97902 3.65520 86 (A)--V 1.98440 3.24680 87 (A)--V 2.08093 3.88213 88 (A)--V 2.12918 3.59523 89 (A)--V 2.14358 3.36581 90 (A)--V 2.15120 3.72695 91 (A)--V 2.23979 3.50963 92 (A)--V 2.27979 3.54701 93 (A)--V 2.33441 4.03053 94 (A)--V 2.33575 3.60944 95 (A)--V 2.54701 4.22753 96 (A)--V 2.57944 4.26435 97 (A)--V 2.63149 3.90080 98 (A)--V 2.66371 3.96085 99 (A)--V 2.67266 4.49132 100 (A)--V 2.69736 4.56702 101 (A)--V 2.71610 4.78516 102 (A)--V 2.77790 4.71362 103 (A)--V 2.83042 4.68861 104 (A)--V 2.99620 5.10633 105 (A)--V 3.17549 4.96385 106 (A)--V 3.35306 5.32644 107 (A)--V 3.97517 10.51607 108 (A)--V 4.05467 10.19728 109 (A)--V 4.13225 10.41894 110 (A)--V 4.23059 10.17128 111 (A)--V 4.31445 10.83181 112 (A)--V 4.46301 10.58652 113 (A)--V 4.61509 10.95309 Total kinetic energy from orbitals= 3.402558565828D+02 Exact polarizability: 76.538 -2.706 59.944 0.000 0.000 21.656 Approx polarizability: 138.795 -2.593 98.516 -0.006 0.000 32.324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323443 0.000161313 0.000414534 2 8 0.000083864 -0.000065267 -0.000300966 3 8 0.000239077 -0.000032424 -0.000322971 4 6 -0.000048541 -0.000014954 0.000367130 5 6 -0.000045343 0.000000309 -0.000122466 6 1 0.000010737 0.000001622 -0.000062452 7 1 -0.000016426 0.000000109 0.000015521 8 6 0.000083440 -0.000001879 -0.000049270 9 1 -0.000029663 0.000006435 0.000027661 10 6 0.000038921 -0.000050727 0.000043520 11 1 0.000007378 -0.000004536 -0.000010242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414534 RMS 0.000150056 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000323( 1) 0.000161( 12) 0.000415( 23) 2 O 0.000084( 2) -0.000065( 13) -0.000301( 24) 3 O 0.000239( 3) -0.000032( 14) -0.000323( 25) 4 C -0.000049( 4) -0.000015( 15) 0.000367( 26) 5 C -0.000045( 5) 0.000000( 16) -0.000122( 27) 6 H 0.000011( 6) 0.000002( 17) -0.000062( 28) 7 H -0.000016( 7) 0.000000( 18) 0.000016( 29) 8 C 0.000083( 8) -0.000002( 19) -0.000049( 30) 9 H -0.000030( 9) 0.000006( 20) 0.000028( 31) 10 C 0.000039( 10) -0.000051( 21) 0.000044( 32) 11 H 0.000007( 11) -0.000005( 22) -0.000010( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000414534 RMS 0.000150056 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3655456068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 275.3655456068 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) = -343.363296115 A.U. after 11 cycles Convg = 0.5633D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22198 -19.12767 -10.31758 -10.28094 -10.23422 Alpha occ. eigenvalues -- -10.21582 -10.21323 -1.11679 -1.02602 -0.84229 Alpha occ. eigenvalues -- -0.77725 -0.67138 -0.65060 -0.54704 -0.52579 Alpha occ. eigenvalues -- -0.48785 -0.46913 -0.45362 -0.43099 -0.40484 Alpha occ. eigenvalues -- -0.36502 -0.36249 -0.33578 -0.27261 -0.24033 Alpha virt. eigenvalues -- -0.06262 0.00548 0.07631 0.11342 0.11975 Alpha virt. eigenvalues -- 0.14541 0.15035 0.16070 0.24996 0.27371 Alpha virt. eigenvalues -- 0.28753 0.31460 0.42901 0.45654 0.48294 Alpha virt. eigenvalues -- 0.50324 0.50786 0.55931 0.56171 0.57688 Alpha virt. eigenvalues -- 0.58070 0.60228 0.62643 0.64137 0.67312 Alpha virt. eigenvalues -- 0.67737 0.78683 0.80723 0.81009 0.83565 Alpha virt. eigenvalues -- 0.88761 0.89980 0.91884 0.98366 0.99140 Alpha virt. eigenvalues -- 1.01951 1.04017 1.05121 1.09793 1.10932 Alpha virt. eigenvalues -- 1.20952 1.22150 1.29523 1.36909 1.39970 Alpha virt. eigenvalues -- 1.42792 1.45282 1.46414 1.51091 1.52451 Alpha virt. eigenvalues -- 1.62439 1.70866 1.73363 1.80898 1.81025 Alpha virt. eigenvalues -- 1.84505 1.87187 1.89799 1.95517 1.97882 Alpha virt. eigenvalues -- 1.98444 2.07999 2.12867 2.14225 2.14967 Alpha virt. eigenvalues -- 2.23794 2.27921 2.33427 2.33471 2.54547 Alpha virt. eigenvalues -- 2.57823 2.63203 2.66359 2.67137 2.69642 Alpha virt. eigenvalues -- 2.71568 2.77701 2.82923 2.99882 3.17585 Alpha virt. eigenvalues -- 3.35204 3.97618 4.05263 4.13116 4.22925 Alpha virt. eigenvalues -- 4.31467 4.46188 4.61530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.301640 0.594384 0.194146 -0.014906 -0.022585 0.001192 2 O 0.594384 8.000915 -0.076671 0.002011 0.000488 -0.000144 3 O 0.194146 -0.076671 8.187836 0.293687 -0.031201 -0.043081 4 C -0.014906 0.002011 0.293687 4.719922 0.573532 0.378283 5 C -0.022585 0.000488 -0.031201 0.573532 4.971313 -0.056100 6 H 0.001192 -0.000144 -0.043081 0.378283 -0.056100 0.549014 7 H 0.000670 0.000004 0.002711 -0.036532 0.360098 -0.002532 8 C -0.018568 0.003785 -0.011572 -0.034596 0.453171 0.004240 9 H 0.002703 -0.000068 -0.000144 0.004694 -0.043479 -0.000171 10 C 0.398137 -0.072259 -0.080376 -0.026692 -0.024123 -0.000422 11 H -0.028511 -0.000261 0.003113 0.000451 0.004158 0.000023 7 8 9 10 11 1 C 0.000670 -0.018568 0.002703 0.398137 -0.028511 2 O 0.000004 0.003785 -0.000068 -0.072259 -0.000261 3 O 0.002711 -0.011572 -0.000144 -0.080376 0.003113 4 C -0.036532 -0.034596 0.004694 -0.026692 0.000451 5 C 0.360098 0.453171 -0.043479 -0.024123 0.004158 6 H -0.002532 0.004240 -0.000171 -0.000422 0.000023 7 H 0.566710 -0.035524 -0.004502 0.004466 -0.000122 8 C -0.035524 4.898228 0.359095 0.509603 -0.039700 9 H -0.004502 0.359095 0.568203 -0.033416 -0.005910 10 C 0.004466 0.509603 -0.033416 5.172752 0.358290 11 H -0.000122 -0.039700 -0.005910 0.358290 0.537534 Mulliken atomic charges: 1 1 C 0.591697 2 O -0.452183 3 O -0.438449 4 C 0.140146 5 C -0.185270 6 H 0.169699 7 H 0.144552 8 C -0.088162 9 H 0.152995 10 C -0.205958 11 H 0.170933 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.591697 2 O -0.452183 3 O -0.438449 4 C 0.309845 5 C -0.040718 6 H 0.000000 7 H 0.000000 8 C 0.064833 9 H 0.000000 10 C -0.035025 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.017521 2 O -0.749394 3 O -0.552847 4 C 0.356510 5 C -0.258080 6 H 0.037474 7 H 0.045155 8 C 0.277133 9 H 0.029510 10 C -0.263270 11 H 0.060288 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.017521 2 O -0.749394 3 O -0.552847 4 C 0.393985 5 C -0.212925 6 H 0.000000 7 H 0.000000 8 C 0.306643 9 H 0.000000 10 C -0.202982 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.5719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1426 Y= 0.8571 Z= -0.0008 Tot= 4.2303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9931 YY= -34.3521 ZZ= -40.2110 XY= -2.1520 XZ= 0.0023 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8077 YY= 4.8333 ZZ= -1.0256 XY= -2.1520 XZ= 0.0023 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.0795 YYY= -1.8833 ZZZ= 0.0005 XYY= 2.9986 XXY= -0.2469 XXZ= -0.0015 XZZ= -6.0408 YZZ= -2.8458 YYZ= 0.0025 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -486.0425 YYYY= -239.4445 ZZZZ= -37.2007 XXXY= 0.7359 XXXZ= 0.0062 YYYX= -8.0437 YYYZ= 0.0018 ZZZX= -0.0022 ZZZY= 0.0008 XXYY= -111.0905 XXZZ= -86.6105 YYZZ= -54.1970 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= 0.7461 N-N= 2.753655456068D+02 E-N=-1.351929885756D+03 KE= 3.402544595193D+02 Exact polarizability: 76.716 -2.648 59.921 -0.001 0.000 21.662 Approx polarizability: 139.311 -2.477 98.289 -0.006 0.000 32.340 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004304207 0.000073639 0.000161506 2 8 0.003135113 0.000324072 -0.000066160 3 8 0.002130392 -0.001190133 -0.000032076 4 6 -0.001356455 0.000092064 -0.000014990 5 6 0.000162471 -0.000368768 0.000000182 6 1 0.000018035 -0.000105214 0.000001670 7 1 0.000089642 -0.000027830 0.000000159 8 6 -0.000783892 0.000344848 -0.000001845 9 1 -0.000094116 0.000158974 0.000006505 10 6 0.001063884 0.000767708 -0.000050447 11 1 -0.000060866 -0.000069359 -0.000004504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004304207 RMS 0.001086880 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3655456068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 275.3655456068 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) = -343.370002978 A.U. after 11 cycles Convg = 0.5400D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 52.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22181 -19.13016 -10.31941 -10.27663 -10.23122 Alpha occ. eigenvalues -- -10.21145 -10.21010 -1.11673 -1.02870 -0.83885 Alpha occ. eigenvalues -- -0.77452 -0.66925 -0.64792 -0.54347 -0.52200 Alpha occ. eigenvalues -- -0.48555 -0.46908 -0.45052 -0.43248 -0.40257 Alpha occ. eigenvalues -- -0.36633 -0.36146 -0.33257 -0.27599 -0.23883 Alpha virt. eigenvalues -- -0.06039 0.00732 0.08474 0.11814 0.12148 Alpha virt. eigenvalues -- 0.15126 0.15676 0.16572 0.25149 0.27602 Alpha virt. eigenvalues -- 0.28962 0.31610 0.43156 0.46055 0.48571 Alpha virt. eigenvalues -- 0.50443 0.51066 0.56465 0.56515 0.58097 Alpha virt. eigenvalues -- 0.58307 0.60568 0.62607 0.64469 0.67478 Alpha virt. eigenvalues -- 0.67612 0.78349 0.81355 0.81696 0.83744 Alpha virt. eigenvalues -- 0.89291 0.90310 0.91997 0.98066 0.99036 Alpha virt. eigenvalues -- 1.02006 1.04262 1.04763 1.10104 1.10831 Alpha virt. eigenvalues -- 1.20992 1.22354 1.29771 1.37048 1.40181 Alpha virt. eigenvalues -- 1.42847 1.45504 1.46736 1.51228 1.52434 Alpha virt. eigenvalues -- 1.62449 1.70973 1.73368 1.80613 1.80898 Alpha virt. eigenvalues -- 1.84354 1.87473 1.89885 1.95682 1.97923 Alpha virt. eigenvalues -- 1.98434 2.08185 2.12971 2.14490 2.15272 Alpha virt. eigenvalues -- 2.24163 2.28036 2.33454 2.33679 2.54852 Alpha virt. eigenvalues -- 2.58063 2.63085 2.66391 2.67394 2.69829 Alpha virt. eigenvalues -- 2.71651 2.77877 2.83163 2.99358 3.17513 Alpha virt. eigenvalues -- 3.35407 3.97414 4.05669 4.13332 4.23192 Alpha virt. eigenvalues -- 4.31424 4.46413 4.61489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296226 0.594365 0.199466 -0.015881 -0.022905 0.001163 2 O 0.594365 8.025980 -0.077323 0.001950 0.000471 -0.000141 3 O 0.199466 -0.077323 8.189672 0.289802 -0.030892 -0.043010 4 C -0.015881 0.001950 0.289802 4.725217 0.576705 0.377869 5 C -0.022905 0.000471 -0.030892 0.576705 4.954838 -0.052281 6 H 0.001163 -0.000141 -0.043010 0.377869 -0.052281 0.536444 7 H 0.000662 0.000004 0.002598 -0.034716 0.362572 -0.002427 8 C -0.018459 0.003771 -0.011998 -0.035414 0.457500 0.004168 9 H 0.002707 -0.000066 -0.000132 0.004636 -0.040628 -0.000164 10 C 0.403157 -0.074014 -0.079087 -0.026758 -0.025260 -0.000332 11 H -0.030678 -0.000140 0.003200 0.000419 0.004232 0.000023 7 8 9 10 11 1 C 0.000662 -0.018459 0.002707 0.403157 -0.030678 2 O 0.000004 0.003771 -0.000066 -0.074014 -0.000140 3 O 0.002598 -0.011998 -0.000132 -0.079087 0.003200 4 C -0.034716 -0.035414 0.004636 -0.026758 0.000419 5 C 0.362572 0.457500 -0.040628 -0.025260 0.004232 6 H -0.002427 0.004168 -0.000164 -0.000332 0.000023 7 H 0.537924 -0.033334 -0.004250 0.004292 -0.000120 8 C -0.033334 4.887590 0.360795 0.510408 -0.039437 9 H -0.004250 0.360795 0.552087 -0.034405 -0.005915 10 C 0.004292 0.510408 -0.034405 5.175140 0.357030 11 H -0.000120 -0.039437 -0.005915 0.357030 0.551285 Mulliken atomic charges: 1 1 C 0.590176 2 O -0.474855 3 O -0.442296 4 C 0.136170 5 C -0.184352 6 H 0.178687 7 H 0.166794 8 C -0.085588 9 H 0.165335 10 C -0.210171 11 H 0.160100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590176 2 O -0.474855 3 O -0.442296 4 C 0.314857 5 C -0.017558 6 H 0.000000 7 H 0.000000 8 C 0.079747 9 H 0.000000 10 C -0.050071 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.028312 2 O -0.788705 3 O -0.549010 4 C 0.351107 5 C -0.259432 6 H 0.045650 7 H 0.063198 8 C 0.295120 9 H 0.040118 10 C -0.278304 11 H 0.051945 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.028312 2 O -0.788705 3 O -0.549010 4 C 0.396757 5 C -0.196234 6 H 0.000000 7 H 0.000000 8 C 0.335238 9 H 0.000000 10 C -0.226358 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.2938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8778 Y= 0.8311 Z= -0.0008 Tot= 4.9481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7649 YY= -34.2299 ZZ= -40.1872 XY= -2.0254 XZ= 0.0024 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7043 YY= 4.8308 ZZ= -1.1266 XY= -2.0254 XZ= 0.0024 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9030 YYY= -2.0947 ZZZ= 0.0006 XYY= 4.0897 XXY= -0.2183 XXZ= -0.0015 XZZ= -5.6539 YZZ= -2.8586 YYZ= 0.0025 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.1023 YYYY= -238.5400 ZZZZ= -37.1402 XXXY= 0.8814 XXXZ= 0.0069 YYYX= -7.2420 YYYZ= 0.0018 ZZZX= -0.0021 ZZZY= 0.0008 XXYY= -110.0537 XXZZ= -86.4097 YYZZ= -54.1303 XXYZ= 0.0005 YYXZ= 0.0008 ZZXY= 0.8376 N-N= 2.753655456068D+02 E-N=-1.352011429715D+03 KE= 3.402572452630D+02 Exact polarizability: 76.365 -2.763 59.970 0.000 0.000 21.650 Approx polarizability: 138.291 -2.702 98.752 -0.005 0.000 32.309 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003421350 0.000469034 0.000161078 2 8 -0.002594363 -0.000402233 -0.000064333 3 8 -0.001401784 0.000805675 -0.000032772 4 6 0.000597378 -0.000123282 -0.000014922 5 6 0.000065045 0.000509864 0.000000437 6 1 0.000116703 0.000096865 0.000001575 7 1 -0.000086240 0.000053314 0.000000064 8 6 0.000937051 -0.000491213 -0.000001917 9 1 0.000043214 -0.000101496 0.000006367 10 6 -0.001171790 -0.000881700 -0.000051008 11 1 0.000073436 0.000065169 -0.000004568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421350 RMS 0.000877798 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3655456068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 275.3655456068 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) = -343.365992282 A.U. after 11 cycles Convg = 0.4825D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22137 -19.12910 -10.31891 -10.27817 -10.23496 Alpha occ. eigenvalues -- -10.21426 -10.21273 -1.11621 -1.02742 -0.84173 Alpha occ. eigenvalues -- -0.77606 -0.67054 -0.65038 -0.54514 -0.52453 Alpha occ. eigenvalues -- -0.48734 -0.46865 -0.45343 -0.43206 -0.40454 Alpha occ. eigenvalues -- -0.36554 -0.36190 -0.33540 -0.27444 -0.23996 Alpha virt. eigenvalues -- -0.06229 0.00630 0.07830 0.11693 0.11968 Alpha virt. eigenvalues -- 0.14840 0.15494 0.15772 0.25019 0.27321 Alpha virt. eigenvalues -- 0.28732 0.31517 0.43010 0.45928 0.48418 Alpha virt. eigenvalues -- 0.50399 0.50788 0.56075 0.56292 0.57769 Alpha virt. eigenvalues -- 0.58091 0.60476 0.62534 0.64292 0.67253 Alpha virt. eigenvalues -- 0.67551 0.78457 0.80840 0.81535 0.83388 Alpha virt. eigenvalues -- 0.88886 0.89982 0.91874 0.98287 0.99060 Alpha virt. eigenvalues -- 1.02012 1.04031 1.04985 1.09935 1.10941 Alpha virt. eigenvalues -- 1.20939 1.22219 1.29570 1.36945 1.40065 Alpha virt. eigenvalues -- 1.42757 1.45322 1.46525 1.51201 1.52486 Alpha virt. eigenvalues -- 1.62425 1.70961 1.73301 1.80801 1.80959 Alpha virt. eigenvalues -- 1.84371 1.87266 1.89773 1.95532 1.97829 Alpha virt. eigenvalues -- 1.98383 2.08026 2.12890 2.14271 2.15106 Alpha virt. eigenvalues -- 2.23988 2.27947 2.33389 2.33518 2.54648 Alpha virt. eigenvalues -- 2.57866 2.63134 2.66344 2.67246 2.69720 Alpha virt. eigenvalues -- 2.71573 2.77725 2.83026 2.99602 3.17525 Alpha virt. eigenvalues -- 3.35274 3.97534 4.05380 4.13164 4.23016 Alpha virt. eigenvalues -- 4.31451 4.46274 4.61445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296128 0.594628 0.197581 -0.015011 -0.022859 0.001202 2 O 0.594628 8.012714 -0.077182 0.001975 0.000477 -0.000139 3 O 0.197581 -0.077182 8.182215 0.292454 -0.030760 -0.042113 4 C -0.015011 0.001975 0.292454 4.718010 0.573733 0.379008 5 C -0.022859 0.000477 -0.030760 0.573733 4.964543 -0.053393 6 H 0.001202 -0.000139 -0.042113 0.379008 -0.053393 0.530051 7 H 0.000667 0.000004 0.002640 -0.034597 0.361630 -0.002429 8 C -0.018240 0.003759 -0.012295 -0.034610 0.456341 0.004128 9 H 0.002742 -0.000069 -0.000147 0.004716 -0.042417 -0.000167 10 C 0.399569 -0.073069 -0.079103 -0.026644 -0.024890 -0.000342 11 H -0.029466 -0.000052 0.003239 0.000422 0.004255 0.000023 7 8 9 10 11 1 C 0.000667 -0.018240 0.002742 0.399569 -0.029466 2 O 0.000004 0.003759 -0.000069 -0.073069 -0.000052 3 O 0.002640 -0.012295 -0.000147 -0.079103 0.003239 4 C -0.034597 -0.034610 0.004716 -0.026644 0.000422 5 C 0.361630 0.456341 -0.042417 -0.024890 0.004255 6 H -0.002429 0.004128 -0.000167 -0.000342 0.000023 7 H 0.550985 -0.035176 -0.004432 0.004386 -0.000122 8 C -0.035176 4.894464 0.358769 0.509535 -0.041009 9 H -0.004432 0.358769 0.572206 -0.035311 -0.006157 10 C 0.004386 0.509535 -0.035311 5.178537 0.356151 11 H -0.000122 -0.041009 -0.006157 0.356151 0.556483 Mulliken atomic charges: 1 1 C 0.593058 2 O -0.463046 3 O -0.436529 4 C 0.140544 5 C -0.186659 6 H 0.184171 7 H 0.156444 8 C -0.085665 9 H 0.150267 10 C -0.208819 11 H 0.156234 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.593058 2 O -0.463046 3 O -0.436529 4 C 0.324715 5 C -0.030215 6 H 0.000000 7 H 0.000000 8 C 0.064602 9 H 0.000000 10 C -0.052585 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.018718 2 O -0.767161 3 O -0.544597 4 C 0.360779 5 C -0.269932 6 H 0.050522 7 H 0.055018 8 C 0.293913 9 H 0.027430 10 C -0.273621 11 H 0.048930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.018718 2 O -0.767161 3 O -0.544597 4 C 0.411301 5 C -0.214913 6 H 0.000000 7 H 0.000000 8 C 0.321343 9 H 0.000000 10 C -0.224691 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.4958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5237 Y= 0.5561 Z= -0.0008 Tot= 4.5577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8860 YY= -34.3639 ZZ= -40.2039 XY= -2.2432 XZ= 0.0024 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7347 YY= 4.7873 ZZ= -1.0527 XY= -2.2432 XZ= 0.0024 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4584 YYY= -3.4801 ZZZ= 0.0006 XYY= 3.6909 XXY= -0.8360 XXZ= -0.0015 XZZ= -5.8409 YZZ= -3.0033 YYZ= 0.0025 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5366 YYYY= -239.7544 ZZZZ= -37.1818 XXXY= 0.1483 XXXZ= 0.0066 YYYX= -8.6088 YYYZ= 0.0016 ZZZX= -0.0021 ZZZY= 0.0008 XXYY= -110.7041 XXZZ= -86.5211 YYZZ= -54.1974 XXYZ= 0.0004 YYXZ= 0.0008 ZZXY= 0.7050 N-N= 2.753655456068D+02 E-N=-1.351946870175D+03 KE= 3.402534715395D+02 Exact polarizability: 76.598 -2.733 60.038 0.000 0.000 21.652 Approx polarizability: 138.879 -2.818 98.733 -0.006 0.000 32.316 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425435 -0.000970107 0.000161588 2 8 0.000340425 0.000732964 -0.000065357 3 8 0.000852962 0.000802633 -0.000032617 4 6 -0.001271976 -0.000920168 -0.000015034 5 6 0.000386736 0.001146540 0.000000325 6 1 -0.000012685 0.000036975 0.000001690 7 1 -0.000070246 -0.000118093 0.000000094 8 6 0.000267699 -0.000898532 -0.000001884 9 1 0.000107060 0.000119257 0.000006433 10 6 -0.000088870 0.000063031 -0.000050791 11 1 -0.000085670 0.000005500 -0.000004447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271976 RMS 0.000494038 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3655456068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 275.3655456068 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) = -343.367247552 A.U. after 11 cycles Convg = 0.4740D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 52.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22243 -19.12871 -10.31811 -10.27941 -10.23049 Alpha occ. eigenvalues -- -10.21320 -10.21040 -1.11730 -1.02730 -0.83943 Alpha occ. eigenvalues -- -0.77572 -0.67010 -0.64814 -0.54541 -0.52326 Alpha occ. eigenvalues -- -0.48601 -0.46954 -0.45059 -0.43134 -0.40311 Alpha occ. eigenvalues -- -0.36579 -0.36200 -0.33298 -0.27417 -0.23922 Alpha virt. eigenvalues -- -0.06074 0.00653 0.08227 0.11464 0.12152 Alpha virt. eigenvalues -- 0.15031 0.15143 0.16782 0.25128 0.27662 Alpha virt. eigenvalues -- 0.29002 0.31520 0.43048 0.45777 0.48446 Alpha virt. eigenvalues -- 0.50373 0.51055 0.56319 0.56395 0.58033 Alpha virt. eigenvalues -- 0.58285 0.60320 0.62705 0.64322 0.67662 Alpha virt. eigenvalues -- 0.67665 0.78612 0.81084 0.81274 0.83930 Alpha virt. eigenvalues -- 0.89162 0.90333 0.91996 0.98152 0.99113 Alpha virt. eigenvalues -- 1.01954 1.04248 1.04894 1.09963 1.10806 Alpha virt. eigenvalues -- 1.21008 1.22285 1.29722 1.37017 1.40083 Alpha virt. eigenvalues -- 1.42873 1.45461 1.46629 1.51119 1.52400 Alpha virt. eigenvalues -- 1.62465 1.70879 1.73432 1.80836 1.80841 Alpha virt. eigenvalues -- 1.84497 1.87381 1.89912 1.95666 1.97974 Alpha virt. eigenvalues -- 1.98496 2.08159 2.12944 2.14442 2.15133 Alpha virt. eigenvalues -- 2.23969 2.28009 2.33492 2.33631 2.54751 Alpha virt. eigenvalues -- 2.58021 2.63163 2.66397 2.67284 2.69751 Alpha virt. eigenvalues -- 2.71645 2.77852 2.83058 2.99637 3.17572 Alpha virt. eigenvalues -- 3.35337 3.97499 4.05549 4.13287 4.23100 Alpha virt. eigenvalues -- 4.31438 4.46328 4.61572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.301639 0.594256 0.195987 -0.015770 -0.022632 0.001150 2 O 0.594256 8.014079 -0.076821 0.001986 0.000481 -0.000146 3 O 0.195987 -0.076821 8.195344 0.291062 -0.031324 -0.044005 4 C -0.015770 0.001986 0.291062 4.727230 0.576488 0.376966 5 C -0.022632 0.000481 -0.031324 0.576488 4.961404 -0.054955 6 H 0.001150 -0.000146 -0.044005 0.376966 -0.054955 0.555698 7 H 0.000666 0.000004 0.002667 -0.036631 0.361273 -0.002529 8 C -0.018783 0.003797 -0.011284 -0.035417 0.454328 0.004280 9 H 0.002670 -0.000066 -0.000129 0.004614 -0.041653 -0.000168 10 C 0.401613 -0.073217 -0.080340 -0.026810 -0.024507 -0.000411 11 H -0.029676 -0.000346 0.003077 0.000448 0.004137 0.000023 7 8 9 10 11 1 C 0.000666 -0.018783 0.002670 0.401613 -0.029676 2 O 0.000004 0.003797 -0.000066 -0.073217 -0.000346 3 O 0.002667 -0.011284 -0.000129 -0.080340 0.003077 4 C -0.036631 -0.035417 0.004614 -0.026810 0.000448 5 C 0.361273 0.454328 -0.041653 -0.024507 0.004137 6 H -0.002529 0.004280 -0.000168 -0.000411 0.000023 7 H 0.553174 -0.033645 -0.004316 0.004368 -0.000119 8 C -0.033645 4.891274 0.361034 0.510629 -0.038182 9 H -0.004316 0.361034 0.548251 -0.032575 -0.005678 10 C 0.004368 0.510629 -0.032575 5.169531 0.359039 11 H -0.000119 -0.038182 -0.005678 0.359039 0.532563 Mulliken atomic charges: 1 1 C 0.588881 2 O -0.464006 3 O -0.444232 4 C 0.135834 5 C -0.183042 6 H 0.164097 7 H 0.155087 8 C -0.088031 9 H 0.168016 10 C -0.207320 11 H 0.174715 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.588881 2 O -0.464006 3 O -0.444232 4 C 0.299931 5 C -0.027955 6 H 0.000000 7 H 0.000000 8 C 0.079985 9 H 0.000000 10 C -0.032604 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.027322 2 O -0.771005 3 O -0.557239 4 C 0.346800 5 C -0.247541 6 H 0.032516 7 H 0.053468 8 C 0.278470 9 H 0.042162 10 C -0.268207 11 H 0.063254 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.027322 2 O -0.771005 3 O -0.557239 4 C 0.379316 5 C -0.194073 6 H 0.000000 7 H 0.000000 8 C 0.320632 9 H 0.000000 10 C -0.204953 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.3701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4977 Y= 1.1320 Z= -0.0008 Tot= 4.6379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8684 YY= -34.2220 ZZ= -40.1942 XY= -1.9333 XZ= 0.0024 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7735 YY= 4.8728 ZZ= -1.0993 XY= -1.9333 XZ= 0.0024 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.5374 YYY= -0.4987 ZZZ= 0.0005 XYY= 3.3957 XXY= 0.3705 XXZ= -0.0015 XZZ= -5.8533 YZZ= -2.7011 YYZ= 0.0025 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5488 YYYY= -238.2694 ZZZZ= -37.1589 XXXY= 1.4691 XXXZ= 0.0066 YYYX= -6.6679 YYYZ= 0.0019 ZZZX= -0.0021 ZZZY= 0.0008 XXYY= -110.4468 XXZZ= -86.4967 YYZZ= -54.1324 XXYZ= 0.0005 YYXZ= 0.0008 ZZXY= 0.8795 N-N= 2.753655456068D+02 E-N=-1.351994262167D+03 KE= 3.402582359658D+02 Exact polarizability: 76.483 -2.684 59.860 0.000 0.000 21.660 Approx polarizability: 138.724 -2.384 98.323 -0.006 0.000 32.332 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505853 0.001492477 0.000161035 2 8 0.000280252 -0.000807633 -0.000065171 3 8 -0.000131748 -0.001195532 -0.000032235 4 6 0.000504657 0.000878366 -0.000014881 5 6 -0.000152493 -0.000973438 0.000000301 6 1 0.000149329 -0.000074673 0.000001557 7 1 0.000036788 0.000145824 0.000000124 8 6 -0.000121016 0.000725468 -0.000001882 9 1 -0.000159671 -0.000044556 0.000006439 10 6 0.000001645 -0.000155119 -0.000050665 11 1 0.000098110 0.000008815 -0.000004622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492477 RMS 0.000471768 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3655456068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 275.3655456068 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) = -343.366552121 A.U. after 8 cycles Convg = 0.5925D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 52.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22189 -19.12890 -10.31851 -10.27878 -10.23272 Alpha occ. eigenvalues -- -10.21295 -10.21233 -1.11675 -1.02736 -0.84055 Alpha occ. eigenvalues -- -0.77588 -0.67030 -0.64926 -0.54523 -0.52388 Alpha occ. eigenvalues -- -0.48667 -0.46908 -0.45202 -0.43169 -0.40384 Alpha occ. eigenvalues -- -0.36566 -0.36198 -0.33417 -0.27430 -0.23959 Alpha virt. eigenvalues -- -0.06150 0.00641 0.08068 0.11582 0.12059 Alpha virt. eigenvalues -- 0.14952 0.15277 0.16272 0.25072 0.27491 Alpha virt. eigenvalues -- 0.28866 0.31520 0.43029 0.45853 0.48433 Alpha virt. eigenvalues -- 0.50397 0.50917 0.56154 0.56389 0.57861 Alpha virt. eigenvalues -- 0.58225 0.60398 0.62618 0.64307 0.67455 Alpha virt. eigenvalues -- 0.67608 0.78541 0.81064 0.81314 0.83655 Alpha virt. eigenvalues -- 0.89018 0.90156 0.91932 0.98220 0.99088 Alpha virt. eigenvalues -- 1.01985 1.04138 1.04941 1.09949 1.10875 Alpha virt. eigenvalues -- 1.20970 1.22253 1.29646 1.36983 1.40075 Alpha virt. eigenvalues -- 1.42817 1.45394 1.46575 1.51160 1.52443 Alpha virt. eigenvalues -- 1.62446 1.70921 1.73367 1.80819 1.80900 Alpha virt. eigenvalues -- 1.84436 1.87326 1.89841 1.95599 1.97902 Alpha virt. eigenvalues -- 1.98440 2.08093 2.12918 2.14358 2.15120 Alpha virt. eigenvalues -- 2.23979 2.27979 2.33441 2.33575 2.54701 Alpha virt. eigenvalues -- 2.57944 2.63149 2.66371 2.67266 2.69736 Alpha virt. eigenvalues -- 2.71609 2.77789 2.83042 2.99620 3.17549 Alpha virt. eigenvalues -- 3.35306 3.97517 4.05467 4.13225 4.23059 Alpha virt. eigenvalues -- 4.31445 4.46301 4.61509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298885 0.594398 0.196792 -0.015383 -0.022751 0.001178 2 O 0.594398 8.013434 -0.076995 0.001981 0.000479 -0.000143 3 O 0.196792 -0.076995 8.188787 0.291734 -0.031040 -0.043050 4 C -0.015383 0.001981 0.291734 4.722533 0.575147 0.378096 5 C -0.022751 0.000479 -0.031040 0.575147 4.962969 -0.054173 6 H 0.001178 -0.000143 -0.043050 0.378096 -0.054173 0.542685 7 H 0.000666 0.000004 0.002654 -0.035612 0.361454 -0.002479 8 C -0.018505 0.003778 -0.011788 -0.035001 0.455329 0.004204 9 H 0.002706 -0.000067 -0.000138 0.004665 -0.042038 -0.000167 10 C 0.400619 -0.073138 -0.079724 -0.026735 -0.024690 -0.000376 11 H -0.029579 -0.000200 0.003157 0.000435 0.004195 0.000023 7 8 9 10 11 1 C 0.000666 -0.018505 0.002706 0.400619 -0.029579 2 O 0.000004 0.003778 -0.000067 -0.073138 -0.000200 3 O 0.002654 -0.011788 -0.000138 -0.079724 0.003157 4 C -0.035612 -0.035001 0.004665 -0.026735 0.000435 5 C 0.361454 0.455329 -0.042038 -0.024690 0.004195 6 H -0.002479 0.004204 -0.000167 -0.000376 0.000023 7 H 0.552089 -0.034415 -0.004373 0.004378 -0.000121 8 C -0.034415 4.892796 0.359986 0.510072 -0.039575 9 H -0.004373 0.359986 0.560071 -0.033923 -0.005912 10 C 0.004378 0.510072 -0.033923 5.173949 0.357686 11 H -0.000121 -0.039575 -0.005912 0.357686 0.544358 Mulliken atomic charges: 1 1 C 0.590974 2 O -0.463531 3 O -0.440389 4 C 0.138141 5 C -0.184881 6 H 0.174202 7 H 0.155755 8 C -0.086880 9 H 0.159192 10 C -0.208116 11 H 0.165533 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590974 2 O -0.463531 3 O -0.440389 4 C 0.312343 5 C -0.029127 6 H 0.000000 7 H 0.000000 8 C 0.072312 9 H 0.000000 10 C -0.042582 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.023042 2 O -0.769096 3 O -0.550965 4 C 0.353788 5 C -0.258831 6 H 0.041576 7 H 0.054234 8 C 0.286228 9 H 0.034835 10 C -0.270940 11 H 0.056129 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.023042 2 O -0.769096 3 O -0.550965 4 C 0.395364 5 C -0.204597 6 H 0.000000 7 H 0.000000 8 C 0.321063 9 H 0.000000 10 C -0.214811 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.4312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5106 Y= 0.8443 Z= -0.1048 Tot= 4.5901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8771 YY= -34.2907 ZZ= -40.1991 XY= -2.0885 XZ= -0.0177 YZ= -0.0100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7548 YY= 4.8316 ZZ= -1.0768 XY= -2.0885 XZ= -0.0177 YZ= -0.0100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4977 YYY= -1.9881 ZZZ= -0.1210 XYY= 3.5453 XXY= -0.2319 XXZ= -0.2283 XZZ= -5.8472 YZZ= -2.8521 YYZ= -0.1414 XYZ= 0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5439 YYYY= -238.9872 ZZZZ= -37.1705 XXXY= 0.8090 XXXZ= -0.0370 YYYX= -7.6420 YYYZ= -0.0429 ZZZX= -0.0329 ZZZY= -0.0126 XXYY= -110.5682 XXZZ= -86.5091 YYZZ= -54.1637 XXYZ= -0.0064 YYXZ= -0.0626 ZZXY= 0.7922 N-N= 2.753655456068D+02 E-N=-1.351970755027D+03 KE= 3.402558334269D+02 Exact polarizability: 76.538 -2.706 59.944 0.006 -0.004 21.656 Approx polarizability: 138.796 -2.593 98.516 0.027 -0.006 32.324 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459584 0.000253856 -0.000544261 2 8 0.000309327 -0.000035926 0.000659849 3 8 0.000356228 -0.000185294 0.000325799 4 6 -0.000370860 -0.000010308 -0.000144472 5 6 0.000113992 0.000064292 0.000358804 6 1 0.000063698 -0.000001589 -0.000240495 7 1 -0.000017156 0.000013660 -0.000263281 8 6 0.000061992 -0.000074554 0.000047958 9 1 -0.000031611 0.000025717 -0.000204218 10 6 -0.000036938 -0.000044801 0.000258205 11 1 0.000010912 -0.000005054 -0.000253888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659849 RMS 0.000246024 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3655456068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 275.3655456068 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) = -343.366550983 A.U. after 8 cycles Convg = 0.7385D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 52.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22189 -19.12890 -10.31851 -10.27878 -10.23272 Alpha occ. eigenvalues -- -10.21295 -10.21233 -1.11675 -1.02736 -0.84055 Alpha occ. eigenvalues -- -0.77588 -0.67030 -0.64926 -0.54522 -0.52388 Alpha occ. eigenvalues -- -0.48667 -0.46908 -0.45202 -0.43169 -0.40384 Alpha occ. eigenvalues -- -0.36566 -0.36198 -0.33417 -0.27430 -0.23959 Alpha virt. eigenvalues -- -0.06150 0.00641 0.08068 0.11581 0.12059 Alpha virt. eigenvalues -- 0.14952 0.15277 0.16272 0.25072 0.27491 Alpha virt. eigenvalues -- 0.28866 0.31520 0.43029 0.45853 0.48433 Alpha virt. eigenvalues -- 0.50397 0.50917 0.56153 0.56390 0.57861 Alpha virt. eigenvalues -- 0.58225 0.60398 0.62618 0.64307 0.67455 Alpha virt. eigenvalues -- 0.67609 0.78540 0.81064 0.81315 0.83656 Alpha virt. eigenvalues -- 0.89018 0.90156 0.91932 0.98218 0.99090 Alpha virt. eigenvalues -- 1.01985 1.04137 1.04941 1.09949 1.10875 Alpha virt. eigenvalues -- 1.20970 1.22253 1.29646 1.36983 1.40075 Alpha virt. eigenvalues -- 1.42817 1.45394 1.46575 1.51160 1.52443 Alpha virt. eigenvalues -- 1.62445 1.70921 1.73367 1.80819 1.80900 Alpha virt. eigenvalues -- 1.84435 1.87326 1.89841 1.95599 1.97902 Alpha virt. eigenvalues -- 1.98440 2.08093 2.12918 2.14358 2.15120 Alpha virt. eigenvalues -- 2.23979 2.27979 2.33441 2.33575 2.54701 Alpha virt. eigenvalues -- 2.57944 2.63149 2.66371 2.67266 2.69736 Alpha virt. eigenvalues -- 2.71609 2.77789 2.83042 2.99620 3.17549 Alpha virt. eigenvalues -- 3.35306 3.97517 4.05467 4.13225 4.23059 Alpha virt. eigenvalues -- 4.31445 4.46301 4.61509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298922 0.594394 0.196788 -0.015382 -0.022752 0.001178 2 O 0.594394 8.013428 -0.076996 0.001981 0.000479 -0.000143 3 O 0.196788 -0.076996 8.188790 0.291733 -0.031040 -0.043050 4 C -0.015382 0.001981 0.291733 4.722532 0.575147 0.378096 5 C -0.022752 0.000479 -0.031040 0.575147 4.962970 -0.054173 6 H 0.001178 -0.000143 -0.043050 0.378096 -0.054173 0.542683 7 H 0.000666 0.000004 0.002654 -0.035612 0.361454 -0.002479 8 C -0.018502 0.003779 -0.011788 -0.035001 0.455328 0.004204 9 H 0.002706 -0.000067 -0.000138 0.004665 -0.042038 -0.000167 10 C 0.400612 -0.073139 -0.079726 -0.026736 -0.024687 -0.000376 11 H -0.029579 -0.000201 0.003157 0.000435 0.004195 0.000023 7 8 9 10 11 1 C 0.000666 -0.018502 0.002706 0.400612 -0.029579 2 O 0.000004 0.003779 -0.000067 -0.073139 -0.000201 3 O 0.002654 -0.011788 -0.000138 -0.079726 0.003157 4 C -0.035612 -0.035001 0.004665 -0.026736 0.000435 5 C 0.361454 0.455328 -0.042038 -0.024687 0.004195 6 H -0.002479 0.004204 -0.000167 -0.000376 0.000023 7 H 0.552087 -0.034415 -0.004373 0.004378 -0.000121 8 C -0.034415 4.892802 0.359986 0.510067 -0.039576 9 H -0.004373 0.359986 0.560068 -0.033923 -0.005912 10 C 0.004378 0.510067 -0.033923 5.173954 0.357686 11 H -0.000121 -0.039576 -0.005912 0.357686 0.544357 Mulliken atomic charges: 1 1 C 0.590949 2 O -0.463519 3 O -0.440386 4 C 0.138142 5 C -0.184884 6 H 0.174203 7 H 0.155757 8 C -0.086883 9 H 0.159195 10 C -0.208110 11 H 0.165534 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590949 2 O -0.463519 3 O -0.440386 4 C 0.312345 5 C -0.029127 6 H 0.000000 7 H 0.000000 8 C 0.072312 9 H 0.000000 10 C -0.042576 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.023025 2 O -0.769085 3 O -0.550963 4 C 0.353788 5 C -0.258832 6 H 0.041577 7 H 0.054235 8 C 0.286228 9 H 0.034837 10 C -0.270940 11 H 0.056130 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.023025 2 O -0.769085 3 O -0.550963 4 C 0.395365 5 C -0.204597 6 H 0.000000 7 H 0.000000 8 C 0.321065 9 H 0.000000 10 C -0.214810 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.4311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5106 Y= 0.8443 Z= 0.1033 Tot= 4.5901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8770 YY= -34.2907 ZZ= -40.1991 XY= -2.0885 XZ= 0.0225 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7548 YY= 4.8316 ZZ= -1.0769 XY= -2.0885 XZ= 0.0225 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4976 YYY= -1.9881 ZZZ= 0.1221 XYY= 3.5454 XXY= -0.2319 XXZ= 0.2253 XZZ= -5.8472 YZZ= -2.8521 YYZ= 0.1464 XYZ= -0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5427 YYYY= -238.9868 ZZZZ= -37.1706 XXXY= 0.8090 XXXZ= 0.0501 YYYX= -7.6420 YYYZ= 0.0464 ZZZX= 0.0287 ZZZY= 0.0141 XXYY= -110.5680 XXZZ= -86.5090 YYZZ= -54.1636 XXYZ= 0.0073 YYXZ= 0.0642 ZZXY= 0.7922 N-N= 2.753655456068D+02 E-N=-1.351970769533D+03 KE= 3.402558380124D+02 Exact polarizability: 76.539 -2.706 59.944 -0.007 0.004 21.656 Approx polarizability: 138.797 -2.593 98.516 -0.039 0.006 32.324 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459259 0.000253993 0.000866869 2 8 0.000308787 -0.000035913 -0.000790363 3 8 0.000356315 -0.000185469 -0.000390652 4 6 -0.000370756 -0.000010465 0.000114559 5 6 0.000114013 0.000064384 -0.000358186 6 1 0.000063664 -0.000001520 0.000243743 7 1 -0.000017205 0.000013668 0.000263503 8 6 0.000062306 -0.000074501 -0.000051724 9 1 -0.000031630 0.000025636 0.000217093 10 6 -0.000037123 -0.000044689 -0.000359660 11 1 0.000010890 -0.000005125 0.000244818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866869 RMS 0.000288433 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= 2 J= 1 Difference= 1.1296330785D-03 Isotropic polarizability= 52.71 Bohr**3. 1 2 3 1 0.765387D+02 2 -0.270630D+01 0.599451D+02 3 -0.455567D-03 0.463075D-04 0.216558D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.5258309423D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 22 D= 1.4617190579D-03 Max difference in off-diagonal hyperpolarizabilities= 1.9627554102D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.927569D+02 K= 2 block: 1 2 1 0.303282D+02 2 -0.131246D+02 0.470187D+02 K= 3 block: 1 2 3 1 -0.271720D-01 2 -0.426557D-02 0.509139D-02 3 0.324834D+01 -0.198487D+01 -0.156609D-01 Full mass-weighted force constant matrix: Low frequencies --- -2.8880 -0.0008 0.0007 0.0009 11.3123 12.1088 Low frequencies --- 152.4735 365.7092 457.9835 Diagonal vibrational polarizability: 7.3191367 2.7112229 6.2239157 Diagonal vibrational hyperpolarizability: 27.4548111 8.5904516 -0.0158109 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 -- 152.4734 365.7088 457.9834 Red. masses -- 6.2411 3.5673 7.9331 Frc consts -- 0.0855 0.2811 0.9804 IR Inten -- 0.7705 6.7242 1.1701 Raman Activ -- 1.3165 2.0490 1.0940 Depolar (P) -- 0.7500 0.7500 0.2021 Depolar (U) -- 0.8571 0.8571 0.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.08 0.16 -0.24 0.00 2 8 0.00 0.00 0.34 0.00 0.00 0.03 0.11 0.42 0.00 3 8 0.00 0.00 -0.33 0.00 0.00 0.22 -0.05 -0.37 0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.21 0.04 0.00 0.00 5 6 0.00 0.00 0.30 0.00 0.00 0.01 -0.14 0.14 0.00 6 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.31 0.11 0.00 7 1 0.00 0.00 0.61 0.00 0.00 -0.18 -0.14 0.15 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.24 -0.09 0.18 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.52 -0.16 0.22 0.00 10 6 0.00 0.00 -0.29 0.00 0.00 -0.24 -0.03 -0.15 0.00 11 1 0.00 0.00 -0.48 0.00 0.00 -0.39 -0.37 -0.35 0.00 4 5 6 A A A Frequencies -- 500.5596 546.6556 613.9500 Red. masses -- 2.4249 8.9327 7.2503 Frc consts -- 0.3580 1.5727 1.6102 IR Inten -- 9.3680 2.4669 2.8971 Raman Activ -- 0.0529 5.9513 5.2784 Depolar (P) -- 0.7500 0.5679 0.7470 Depolar (U) -- 0.8571 0.7244 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.27 0.02 0.00 0.11 0.16 0.00 2 8 0.00 0.00 0.08 0.33 -0.28 0.00 0.15 0.10 0.00 3 8 0.00 0.00 -0.04 -0.19 -0.08 0.00 0.21 0.05 0.00 4 6 0.00 0.00 0.16 -0.27 -0.05 0.00 0.16 -0.30 0.00 5 6 0.00 0.00 -0.22 -0.34 -0.02 0.00 -0.14 -0.13 0.00 6 1 0.00 0.00 0.60 -0.16 -0.01 0.00 0.11 -0.33 0.00 7 1 0.00 0.00 -0.10 -0.35 -0.23 0.00 -0.12 0.31 0.00 8 6 0.00 0.00 0.11 0.07 0.24 0.00 -0.32 -0.17 0.00 9 1 0.00 0.00 0.62 0.34 0.08 0.00 -0.13 -0.30 0.00 10 6 0.00 0.00 -0.06 0.10 0.28 0.00 -0.26 0.24 0.00 11 1 0.00 0.00 0.36 -0.09 0.17 0.00 -0.24 0.25 0.00 7 8 9 A A A Frequencies -- 729.6683 762.4666 784.8294 Red. masses -- 3.1780 6.3319 1.5195 Frc consts -- 0.9969 2.1688 0.5515 IR Inten -- 0.2182 38.3044 59.8098 Raman Activ -- 2.3353 21.1438 3.5997 Depolar (P) -- 0.7500 0.1282 0.7500 Depolar (U) -- 0.8571 0.2272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.22 -0.20 0.00 0.00 0.00 0.15 2 8 0.00 0.00 -0.07 0.21 0.04 0.00 0.00 0.00 -0.04 3 8 0.00 0.00 -0.13 -0.07 0.37 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.14 -0.11 0.12 0.00 0.00 0.00 -0.10 5 6 0.00 0.00 -0.14 0.01 -0.03 0.00 0.00 0.00 -0.07 6 1 0.00 0.00 -0.01 -0.46 0.00 0.00 0.00 0.00 0.38 7 1 0.00 0.00 -0.45 0.01 -0.06 0.00 0.00 0.00 0.84 8 6 0.00 0.00 0.18 -0.14 -0.10 0.00 0.00 0.00 -0.02 9 1 0.00 0.00 -0.16 -0.32 0.00 0.00 0.00 0.00 0.29 10 6 0.00 0.00 -0.10 -0.07 -0.29 0.00 0.00 0.00 -0.07 11 1 0.00 0.00 -0.76 -0.28 -0.43 0.00 0.00 0.00 0.15 10 11 12 A A A Frequencies -- 854.3070 940.7873 953.3016 Red. masses -- 1.5181 1.3152 6.3909 Frc consts -- 0.6528 0.6858 3.4220 IR Inten -- 9.3419 0.1236 10.5839 Raman Activ -- 3.1737 0.2198 1.0298 Depolar (P) -- 0.7500 0.7500 0.0886 Depolar (U) -- 0.8571 0.8571 0.1628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.02 0.05 0.20 0.00 2 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.17 -0.03 0.00 3 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.23 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.14 -0.15 0.31 0.00 5 6 0.00 0.00 0.08 0.00 0.00 -0.09 0.23 0.07 0.00 6 1 0.00 0.00 -0.29 0.00 0.00 -0.83 0.09 0.40 0.00 7 1 0.00 0.00 -0.40 0.00 0.00 0.52 0.23 0.08 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.02 -0.14 -0.34 0.00 9 1 0.00 0.00 0.37 0.00 0.00 0.07 -0.35 -0.22 0.00 10 6 0.00 0.00 -0.13 0.00 0.00 0.02 -0.08 0.06 0.00 11 1 0.00 0.00 0.76 0.00 0.00 -0.02 0.28 0.27 0.00 13 14 15 A A A Frequencies -- 1001.9024 1010.6813 1107.4656 Red. masses -- 4.7904 1.2847 1.7487 Frc consts -- 2.8332 0.7732 1.2636 IR Inten -- 1.9428 0.0170 39.3986 Raman Activ -- 3.3516 1.1547 7.5913 Depolar (P) -- 0.3166 0.7500 0.3509 Depolar (U) -- 0.4810 0.8571 0.5195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.15 0.00 0.00 0.00 -0.02 0.02 -0.12 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 8 -0.20 -0.01 0.00 0.00 0.00 0.01 -0.12 0.03 0.00 4 6 0.10 -0.08 0.00 0.00 0.00 0.00 0.10 -0.01 0.00 5 6 0.36 -0.14 0.00 0.00 0.00 -0.03 -0.04 0.07 0.00 6 1 -0.38 -0.27 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.00 7 1 0.38 -0.16 0.00 0.00 0.00 0.15 0.00 0.79 0.00 8 6 -0.04 0.17 0.00 0.00 0.00 0.13 -0.01 -0.08 0.00 9 1 -0.13 0.25 0.00 0.00 0.00 -0.82 0.31 -0.29 0.00 10 6 -0.13 0.22 0.00 0.00 0.00 -0.08 0.07 0.05 0.00 11 1 -0.44 0.06 0.00 0.00 0.00 0.53 0.30 0.18 0.00 16 17 18 A A A Frequencies -- 1131.2852 1204.1065 1295.4762 Red. masses -- 2.2302 1.1988 1.6064 Frc consts -- 1.6816 1.0241 1.5885 IR Inten -- 15.2984 0.3522 46.1186 Raman Activ -- 5.6116 16.1360 8.9295 Depolar (P) -- 0.3771 0.2642 0.5865 Depolar (U) -- 0.5476 0.4180 0.7394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.19 0.00 0.01 -0.09 0.00 0.00 0.06 0.00 2 8 0.05 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 3 8 -0.08 -0.01 0.00 0.00 0.02 0.00 -0.14 0.05 0.00 4 6 0.03 -0.16 0.00 0.04 0.01 0.00 0.14 -0.01 0.00 5 6 0.04 0.05 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 6 1 -0.13 -0.23 0.00 0.11 0.04 0.00 0.83 0.26 0.00 7 1 0.07 0.49 0.00 -0.06 -0.36 0.00 -0.05 -0.34 0.00 8 6 -0.02 0.07 0.00 -0.06 0.01 0.00 0.00 -0.02 0.00 9 1 -0.59 0.43 0.00 -0.43 0.24 0.00 0.05 -0.06 0.00 10 6 0.06 -0.15 0.00 0.04 0.03 0.00 0.00 -0.03 0.00 11 1 0.20 -0.08 0.00 0.66 0.39 0.00 -0.21 -0.16 0.00 19 20 21 A A A Frequencies -- 1413.9421 1480.3013 1597.9847 Red. masses -- 1.5834 1.8850 6.8341 Frc consts -- 1.8651 2.4336 10.2820 IR Inten -- 7.9655 2.9700 83.5580 Raman Activ -- 2.3530 7.6303 66.4780 Depolar (P) -- 0.1423 0.4522 0.2393 Depolar (U) -- 0.2491 0.6227 0.3862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.01 0.01 0.00 0.03 -0.11 0.00 2 8 0.04 0.00 0.00 -0.03 -0.01 0.00 0.03 0.03 0.00 3 8 -0.04 -0.02 0.00 -0.03 -0.02 0.00 -0.02 0.06 0.00 4 6 0.08 -0.02 0.00 0.14 0.03 0.00 -0.16 -0.26 0.00 5 6 0.02 0.10 0.00 -0.07 0.13 0.00 0.05 0.38 0.00 6 1 -0.36 -0.19 0.00 -0.58 -0.24 0.00 0.40 -0.10 0.00 7 1 -0.01 -0.45 0.00 -0.12 -0.43 0.00 0.03 -0.24 0.00 8 6 -0.04 0.06 0.00 0.00 -0.13 0.00 0.37 -0.19 0.00 9 1 0.56 -0.31 0.00 -0.33 0.06 0.00 -0.31 0.25 0.00 10 6 -0.10 -0.11 0.00 0.12 0.07 0.00 -0.31 0.06 0.00 11 1 0.38 0.16 0.00 -0.40 -0.23 0.00 0.02 0.29 0.00 22 23 24 A A A Frequencies -- 1693.3418 1853.8422 3198.2917 Red. masses -- 5.1927 12.1218 1.0896 Frc consts -- 8.7726 24.5450 6.5666 IR Inten -- 31.8622 510.8864 10.0496 Raman Activ -- 1.9426 40.1340 90.2598 Depolar (P) -- 0.1312 0.3845 0.4856 Depolar (U) -- 0.2320 0.5555 0.6538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.78 0.18 0.00 0.00 0.00 0.00 2 8 0.08 0.01 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 3 8 -0.05 -0.03 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 4 6 0.23 0.22 0.00 0.01 0.05 0.00 0.00 0.00 0.00 5 6 -0.18 -0.24 0.00 -0.01 -0.05 0.00 0.01 0.00 0.00 6 1 -0.45 0.01 0.00 -0.05 0.05 0.00 0.01 -0.04 0.00 7 1 -0.18 0.36 0.00 -0.01 0.07 0.00 -0.14 0.01 0.00 8 6 0.31 -0.02 0.00 0.04 0.00 0.00 -0.05 -0.07 0.00 9 1 -0.26 0.37 0.00 -0.01 0.03 0.00 0.51 0.82 0.00 10 6 -0.28 -0.05 0.00 -0.15 -0.08 0.00 0.00 0.01 0.00 11 1 0.09 0.21 0.00 0.23 0.12 0.00 0.09 -0.17 0.00 25 26 27 A A A Frequencies -- 3227.2275 3239.7405 3248.4815 Red. masses -- 1.0893 1.0940 1.0997 Frc consts -- 6.6845 6.7653 6.8373 IR Inten -- 3.0839 2.5396 6.1433 Raman Activ -- 76.0554 65.9893 194.7931 Depolar (P) -- 0.6408 0.2724 0.1443 Depolar (U) -- 0.7811 0.4282 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.07 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 5 6 -0.04 0.01 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 6 1 -0.31 0.80 0.00 -0.03 0.08 0.00 0.17 -0.46 0.00 7 1 0.49 -0.03 0.00 -0.16 0.01 0.00 0.84 -0.05 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 1 0.05 0.09 0.00 0.09 0.14 0.00 0.07 0.12 0.00 10 6 0.00 0.00 0.00 0.05 -0.07 0.00 0.01 -0.01 0.00 11 1 0.01 -0.02 0.00 -0.49 0.83 0.00 -0.08 0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 96.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 317.11256 631.53489 948.64743 X 0.99985 -0.01748 0.00001 Y 0.01748 0.99985 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27313 0.13715 0.09130 Rotational constants (GHZ): 5.69117 2.85771 1.90244 Zero-point vibrational energy 211540.2 (Joules/Mol) 50.55932 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.37 526.17 658.94 720.19 786.51 (Kelvin) 883.34 1049.83 1097.02 1129.19 1229.16 1353.58 1371.59 1441.51 1454.14 1593.39 1627.67 1732.44 1863.90 2034.34 2129.82 2299.14 2436.34 2667.26 4601.62 4643.25 4661.26 4673.83 Zero-point correction= 0.080571 (Hartree/Particle) Thermal correction to Energy= 0.085806 Thermal correction to Enthalpy= 0.086750 Thermal correction to Gibbs Free Energy= 0.051577 Sum of electronic and zero-point Energies= -343.285941 Sum of electronic and thermal Energies= -343.280707 Sum of electronic and thermal Enthalpies= -343.279763 Sum of electronic and thermal Free Energies= -343.314936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.844 19.667 74.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.597 Rotational 0.889 2.981 26.743 Vibrational 52.067 13.705 7.688 Vibration 1 0.619 1.900 2.641 Vibration 2 0.739 1.543 1.098 Vibration 3 0.816 1.343 0.772 Vibration 4 0.856 1.249 0.657 Vibration 5 0.902 1.147 0.551 Vibration 6 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.189007D-23 -23.723522 -54.625428 Total V=0 0.217108D+14 13.336677 30.708833 Vib (Bot) 0.327543D-36 -36.484732 -84.009199 Vib (Bot) 1 0.132891D+01 0.123495 0.284358 Vib (Bot) 2 0.499278D+00 -0.301658 -0.694593 Vib (Bot) 3 0.372003D+00 -0.429453 -0.988852 Vib (Bot) 4 0.328176D+00 -0.483894 -1.114206 Vib (Bot) 5 0.287998D+00 -0.540610 -1.244801 Vib (Bot) 6 0.239716D+00 -0.620303 -1.428301 Vib (V=0) 0.376242D+01 0.575467 1.325062 Vib (V=0) 1 0.191986D+01 0.283269 0.652251 Vib (V=0) 2 0.120660D+01 0.081562 0.187803 Vib (V=0) 3 0.112321D+01 0.050460 0.116188 Vib (V=0) 4 0.109808D+01 0.040634 0.093563 Vib (V=0) 5 0.107701D+01 0.032221 0.074191 Vib (V=0) 6 0.105449D+01 0.023044 0.053061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369833D+08 7.568005 17.425976 Rotational 0.156029D+06 5.193204 11.957795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323443 0.000161313 0.000414534 2 8 0.000083864 -0.000065267 -0.000300966 3 8 0.000239077 -0.000032424 -0.000322971 4 6 -0.000048541 -0.000014954 0.000367130 5 6 -0.000045343 0.000000309 -0.000122466 6 1 0.000010737 0.000001622 -0.000062452 7 1 -0.000016426 0.000000109 0.000015521 8 6 0.000083440 -0.000001879 -0.000049270 9 1 -0.000029663 0.000006435 0.000027661 10 6 0.000038921 -0.000050727 0.000043520 11 1 0.000007378 -0.000004536 -0.000010242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414534 RMS 0.000150056 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000323( 1) 0.000161( 12) 0.000415( 23) 2 O 0.000084( 2) -0.000065( 13) -0.000301( 24) 3 O 0.000239( 3) -0.000032( 14) -0.000323( 25) 4 C -0.000049( 4) -0.000015( 15) 0.000367( 26) 5 C -0.000045( 5) 0.000000( 16) -0.000122( 27) 6 H 0.000011( 6) 0.000002( 17) -0.000062( 28) 7 H -0.000016( 7) 0.000000( 18) 0.000016( 29) 8 C 0.000083( 8) -0.000002( 19) -0.000049( 30) 9 H -0.000030( 9) 0.000006( 20) 0.000028( 31) 10 C 0.000039( 10) -0.000051( 21) 0.000044( 32) 11 H 0.000007( 11) -0.000005( 22) -0.000010( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000414534 RMS 0.000150056 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 --- 0.00614 0.01636 0.02304 0.04822 0.05077 Eigenvalues --- 0.05183 0.06167 0.07140 0.07897 0.10720 Eigenvalues --- 0.10864 0.16851 0.18812 0.21944 0.23152 Eigenvalues --- 0.24570 0.27714 0.41704 0.48007 0.56989 Eigenvalues --- 0.77405 0.85043 1.01020 1.06444 1.28542 Eigenvalues --- 1.40640 1.73487 Angle between quadratic step and forces= 52.60 degrees. Linear search not attempted -- first point. TrRot= 0.000036 0.000040 0.000068 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.39966 -0.00032 0.00000 -0.00106 -0.00103 -0.40069 Y1 -0.00076 0.00016 0.00000 0.00076 0.00080 0.00004 Z1 1.96933 0.00041 0.00000 0.00063 0.00069 1.97003 X2 -0.58697 0.00008 0.00000 0.00037 0.00040 -0.58658 Y2 0.00053 -0.00007 0.00000 -0.00054 -0.00050 0.00003 Z2 4.24181 -0.00030 0.00000 0.00021 0.00028 4.24208 X3 2.07357 0.00024 0.00000 0.00032 0.00036 2.07393 Y3 -0.00005 -0.00003 0.00000 0.00014 0.00018 0.00013 Z3 0.93648 -0.00032 0.00000 -0.00049 -0.00042 0.93605 X4 2.50171 -0.00005 0.00000 -0.00007 -0.00003 2.50167 Y4 0.00019 -0.00001 0.00000 -0.00007 -0.00003 0.00016 Z4 -1.56960 0.00037 0.00000 0.00045 0.00052 -1.56908 X5 0.62851 -0.00005 0.00000 0.00009 0.00013 0.62864 Y5 0.00005 0.00000 0.00000 0.00000 0.00004 0.00009 Z5 -3.30827 -0.00012 0.00000 -0.00023 -0.00016 -3.30843 X6 4.50687 0.00001 0.00000 -0.00020 -0.00016 4.50671 Y6 0.00047 0.00000 0.00000 -0.00027 -0.00022 0.00024 Z6 -1.99768 -0.00006 0.00000 -0.00086 -0.00079 -1.99847 X7 1.07347 -0.00002 0.00000 0.00016 0.00021 1.07368 Y7 0.00024 0.00000 0.00000 -0.00016 -0.00012 0.00012 Z7 -5.30624 0.00002 0.00000 -0.00013 -0.00006 -5.30631 X8 -1.92534 0.00008 0.00000 0.00049 0.00053 -1.92481 Y8 -0.00006 0.00000 0.00000 0.00001 0.00005 -0.00002 Z8 -2.40880 -0.00005 0.00000 -0.00005 0.00002 -2.40878 X9 -3.47271 -0.00003 0.00000 -0.00007 -0.00003 -3.47275 Y9 0.00013 0.00001 0.00000 -0.00025 -0.00021 -0.00007 Z9 -3.75976 0.00003 0.00000 0.00057 0.00063 -3.75913 X10 -2.41818 0.00004 0.00000 -0.00003 0.00000 -2.41817 Y10 -0.00021 -0.00005 0.00000 0.00013 0.00016 -0.00004 Z10 0.11253 0.00004 0.00000 0.00007 0.00014 0.11267 X11 -4.32267 0.00001 0.00000 -0.00040 -0.00037 -4.32303 Y11 0.00001 0.00000 0.00000 -0.00018 -0.00014 -0.00012 Z11 0.86626 -0.00001 0.00000 -0.00091 -0.00085 0.86541 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-6.298289D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H4O2|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Pyrone||0,1|C,-0.2114902639,-0. 0004023101,1.0421257158|O,-0.3106127435,0.0002811778,2.2446665902|O,1. 0972864574,-0.0000262704,0.495562299|C,1.3238474077,0.0001024509,-0.83 05972676|C,0.3325928992,0.000027536,-1.750660644|H,2.3849325126,0.0002 466217,-1.0571271042|H,0.5680568761,0.0001276411,-2.807942615|C,-1.018 8462788,-0.0000326419,-1.2746815543|H,-1.837680822,0.000071235,-1.9895 806174|C,-1.2796438986,-0.0001104045,0.0595494089|H,-2.2874574715,0.00 00074603,0.4584052701||Version=x86-Win32-G03RevB.04|State=1-A|HF=-343. 3665129|RMSD=3.758e-009|RMSF=1.501e-004|Dipole=-0.0491018,-0.000329,-1 .8047646|DipoleDeriv=0.6730902,-0.000017,-0.1134945,0.0001352,0.373333 8,0.0001537,-0.2394474,-0.000091,2.0225799,-0.4027159,-0.0000266,-0.01 50206,0.0000289,-0.3836929,-0.0005019,0.1612128,0.0001402,-1.520837,-0 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EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 30 minutes 58.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 20:46:54 2010.