Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1380. 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 12-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; ---------------------- Glyoxal ( Ethanedial ) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01075 0.00009 -0.76241 C 0.01076 0.00008 0.76241 O 1.0506 0.00032 1.38038 O -1.0506 -0.00044 -1.38038 H -0.98986 -0.00045 1.24039 H 0.98986 0.00036 -1.24039 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 -0.010754 0.000088 -0.762413 2 6 0 0.010755 0.000079 0.762410 3 8 0 1.050598 0.000321 1.380377 4 8 0 -1.050599 -0.000435 -1.380375 5 1 0 -0.989859 -0.000453 1.240388 6 1 0 0.989861 0.000361 -1.240388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524974 0.000000 3 O 2.391238 1.209610 0.000000 4 O 1.209610 2.391234 3.469407 0.000000 5 H 2.229317 1.108915 2.045254 2.621467 0.000000 6 H 1.108915 2.229316 2.621469 2.045257 3.173885 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 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 0.654471 0.391225 -0.000080 2 6 0 -0.654469 -0.391222 -0.000087 3 8 0 -1.726435 0.169175 0.000058 4 8 0 1.726434 -0.169177 0.000056 5 1 0 -0.535767 -1.493766 0.000053 6 1 0 0.535766 1.493768 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7773612 4.7572924 4.3834267 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.236770219644 0.739307750726 -0.000150301941 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 1.236770219644 0.739307750726 -0.000150301941 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 1.236770219644 0.739307750726 -0.000150301941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.236770219644 0.739307750726 -0.000150301941 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.236767106973 -0.739303161480 -0.000165205360 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.236767106973 -0.739303161480 -0.000165205360 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.236767106973 -0.739303161480 -0.000165205360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.236767106973 -0.739303161480 -0.000165205360 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -3.262489101566 0.319694981632 0.000109135382 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 -3.262489101566 0.319694981632 0.000109135382 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 -3.262489101566 0.319694981632 0.000109135382 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -3.262489101566 0.319694981632 0.000109135382 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.262487030093 -0.319698952787 0.000105919692 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 O4 Shell 14 SP 3 bf 47 - 50 3.262487030093 -0.319698952787 0.000105919692 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 O4 Shell 15 SP 1 bf 51 - 54 3.262487030093 -0.319698952787 0.000105919692 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.262487030093 -0.319698952787 0.000105919692 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.012453451420 -2.822808515234 0.000099466865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.012453451420 -2.822808515234 0.000099466865 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.012451347182 2.822812749005 0.000073136352 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.012451347182 2.822812749005 0.000073136352 0.1612777588D+00 0.1000000000D+01 There are 64 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.6076624827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 2809004. 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) = -227.818628862 A.U. after 11 cycles Convg = 0.8974D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. Store integrals in memory, NReq= 2595088. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 14 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 109 with in-core refinement. Isotropic polarizability for W= 0.000000 24.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19341 -19.19341 -10.30703 -10.30681 -1.09111 Alpha occ. eigenvalues -- -1.07759 -0.71176 -0.60355 -0.50168 -0.49074 Alpha occ. eigenvalues -- -0.45785 -0.44954 -0.39709 -0.32991 -0.26957 Alpha virt. eigenvalues -- -0.11434 0.02021 0.10373 0.14489 0.19172 Alpha virt. eigenvalues -- 0.28069 0.28902 0.48791 0.55929 0.56292 Alpha virt. eigenvalues -- 0.59129 0.64957 0.67865 0.78917 0.79124 Alpha virt. eigenvalues -- 0.81154 0.82588 0.93263 0.94241 0.96250 Alpha virt. eigenvalues -- 1.03755 1.04985 1.10960 1.31170 1.38991 Alpha virt. eigenvalues -- 1.45215 1.52514 1.52923 1.68098 1.69244 Alpha virt. eigenvalues -- 1.72843 1.76425 1.86095 1.93385 2.02573 Alpha virt. eigenvalues -- 2.10992 2.13331 2.28869 2.35602 2.54319 Alpha virt. eigenvalues -- 2.54682 2.79852 2.82782 2.93813 2.96920 Alpha virt. eigenvalues -- 3.71524 3.87172 3.98844 4.28848 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19341 -19.19341 -10.30703 -10.30681 -1.09111 1 1 C 1S 0.00001 -0.00001 0.70247 -0.70156 -0.09179 2 2S 0.00050 -0.00012 0.03451 -0.03473 0.17716 3 2PX -0.00008 0.00002 0.00077 -0.00047 0.09194 4 2PY -0.00006 -0.00008 -0.00020 0.00057 -0.06833 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S -0.00291 0.00123 -0.00360 0.00897 0.06028 7 3PX -0.00248 0.00031 0.00181 -0.00285 -0.02809 8 3PY 0.00210 0.00011 -0.00242 -0.00068 0.02882 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00071 0.00014 -0.00648 0.00584 0.01428 11 4YY -0.00021 0.00009 -0.00676 0.00641 -0.00536 12 4ZZ 0.00000 0.00001 -0.00707 0.00678 -0.01453 13 4XY 0.00042 -0.00012 -0.00052 0.00026 -0.01201 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00002 0.70138 0.70265 -0.09179 17 2S 0.00020 0.00048 0.03446 0.03479 0.17715 18 2PX 0.00003 0.00008 -0.00077 -0.00047 -0.09193 19 2PY 0.00009 0.00000 0.00020 0.00057 0.06832 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 21 3S -0.00073 -0.00308 -0.00359 -0.00898 0.06027 22 3PX 0.00121 0.00219 -0.00181 -0.00285 0.02809 23 3PY -0.00133 -0.00163 0.00242 -0.00068 -0.02882 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00030 -0.00065 -0.00647 -0.00585 0.01428 26 4YY -0.00006 -0.00022 -0.00675 -0.00642 -0.00536 27 4ZZ 0.00000 -0.00001 -0.00706 -0.00679 -0.01453 28 4XY 0.00015 0.00041 -0.00052 -0.00026 -0.01201 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.30856 0.94360 -0.00011 -0.00012 -0.13535 32 2S 0.00805 0.02442 0.00029 0.00024 0.29661 33 2PX 0.00038 0.00101 -0.00006 -0.00004 0.10439 34 2PY -0.00017 -0.00053 -0.00002 0.00002 -0.05109 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00435 0.01303 -0.00274 -0.00140 0.27742 37 3PX 0.00035 0.00143 -0.00137 -0.00109 0.03545 38 3PY -0.00027 -0.00060 0.00071 0.00078 -0.01688 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4XX -0.00237 -0.00725 -0.00010 -0.00024 0.00445 41 4YY -0.00242 -0.00761 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0.02108 62 2S -0.00063 -0.00046 0.00226 0.00131 -0.01652 63 6 H 1S -0.00005 -0.00004 -0.00016 0.00015 0.02108 64 2S -0.00074 -0.00024 0.00226 -0.00130 -0.01652 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.07759 -0.71176 -0.60355 -0.50168 -0.49074 1 1 C 1S 0.07380 -0.12118 -0.09516 -0.01636 0.04190 2 2S -0.14390 0.25478 0.20216 0.03707 -0.10199 3 2PX -0.13840 -0.21799 -0.00175 0.20892 -0.15086 4 2PY 0.06061 -0.00382 0.23266 0.26825 0.17365 5 2PZ -0.00002 0.00000 0.00001 0.00004 0.00000 6 3S -0.04653 0.21559 0.21983 0.05409 -0.08191 7 3PX 0.00443 -0.05465 -0.02963 0.08121 -0.00965 8 3PY -0.00880 0.01418 0.07128 0.08991 0.06070 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX -0.00581 -0.00754 -0.00751 -0.00227 0.00820 11 4YY 0.00582 0.00753 0.00398 0.00561 0.00322 12 4ZZ 0.01280 -0.00813 -0.00714 -0.00228 0.00561 13 4XY 0.01766 0.01542 -0.00345 -0.00093 0.00482 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 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0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00001 0.00005 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00054 -0.00006 0.00000 0.00000 52 3PX 0.00054 0.00180 -0.00011 0.00000 0.00000 53 3PY -0.00006 -0.00011 0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00012 0.00160 -0.00896 0.00000 -0.00003 62 2S 0.00879 0.00897 -0.04106 0.00000 -0.00031 63 6 H 1S 0.00007 0.00015 0.00005 0.00000 0.00000 64 2S 0.00397 0.00427 0.00421 0.00000 -0.00017 41 42 43 44 45 41 4YY 0.00151 42 4ZZ 0.00012 0.00028 43 4XY 0.00000 0.00000 0.00142 44 4XZ 0.00000 0.00000 0.00000 0.00182 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00000 62 2S -0.00049 -0.00013 -0.00024 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00003 -0.00005 0.00002 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.07897 47 2S -0.04314 0.51742 48 2PX 0.00000 0.00000 0.67487 49 2PY 0.00000 0.00000 0.00000 0.79673 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.51552 51 3S -0.04016 0.44240 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.18876 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.25390 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.16052 55 4XX -0.00036 -0.00533 0.00000 0.00000 0.00000 56 4YY -0.00037 -0.00562 0.00000 0.00000 0.00000 57 4ZZ -0.00048 -0.00222 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00008 0.00029 0.00071 0.00000 63 6 H 1S 0.00000 -0.00005 0.00002 -0.00042 0.00000 64 2S 0.00002 -0.00112 0.00104 -0.01102 0.00000 51 52 53 54 55 51 3S 0.75435 52 3PX 0.00000 0.22055 53 3PY 0.00000 0.00000 0.32864 54 3PZ 0.00000 0.00000 0.00000 0.19905 55 4XX -0.01541 0.00000 0.00000 0.00000 0.00294 56 4YY -0.01142 0.00000 0.00000 0.00000 -0.00009 57 4ZZ -0.00297 0.00000 0.00000 0.00000 -0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00007 0.00015 0.00005 0.00000 0.00000 62 2S 0.00397 0.00427 0.00421 0.00000 -0.00017 63 6 H 1S -0.00012 0.00160 -0.00896 0.00000 -0.00003 64 2S 0.00879 0.00897 -0.04106 0.00000 -0.00031 56 57 58 59 60 56 4YY 0.00151 57 4ZZ 0.00012 0.00028 58 4XY 0.00000 0.00000 0.00142 59 4XZ 0.00000 0.00000 0.00000 0.00182 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00005 0.00002 0.00000 0.00000 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00000 64 2S -0.00049 -0.00013 -0.00024 0.00000 0.00000 61 62 63 64 61 5 H 1S 0.21852 62 2S 0.11644 0.19283 63 6 H 1S 0.00000 0.00034 0.21852 64 2S 0.00034 0.00597 0.11644 0.19283 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.73948 3 2PX 0.74055 4 2PY 0.76097 5 2PZ 0.45871 6 3S 0.49731 7 3PX 0.09235 8 3PY 0.19284 9 3PZ 0.27780 10 4XX 0.01722 11 4YY 0.01743 12 4ZZ -0.02603 13 4XY 0.02723 14 4XZ 0.01039 15 4YZ 0.00325 16 2 C 1S 1.99198 17 2S 0.73948 18 2PX 0.74055 19 2PY 0.76097 20 2PZ 0.45871 21 3S 0.49731 22 3PX 0.09235 23 3PY 0.19284 24 3PZ 0.27780 25 4XX 0.01722 26 4YY 0.01743 27 4ZZ -0.02603 28 4XY 0.02723 29 4XZ 0.01039 30 4YZ 0.00325 31 3 O 1S 1.99266 32 2S 0.92130 33 2PX 0.99507 34 2PY 1.10949 35 2PZ 0.74514 36 3S 1.00732 37 3PX 0.47375 38 3PY 0.60483 39 3PZ 0.49319 40 4XX -0.00133 41 4YY -0.01100 42 4ZZ -0.00565 43 4XY 0.00774 44 4XZ 0.00920 45 4YZ 0.00231 46 4 O 1S 1.99266 47 2S 0.92130 48 2PX 0.99507 49 2PY 1.10949 50 2PZ 0.74514 51 3S 1.00732 52 3PX 0.47376 53 3PY 0.60483 54 3PZ 0.49319 55 4XX -0.00133 56 4YY -0.01100 57 4ZZ -0.00565 58 4XY 0.00774 59 4XZ 0.00920 60 4YZ 0.00231 61 5 H 1S 0.52871 62 2S 0.32576 63 6 H 1S 0.52871 64 2S 0.32576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861706 0.265457 -0.049187 0.489986 -0.088021 0.321541 2 C 0.265457 4.861706 0.489986 -0.049187 0.321541 -0.088020 3 O -0.049187 0.489986 7.930656 0.002511 -0.043475 0.013553 4 O 0.489986 -0.049187 0.002511 7.930656 0.013553 -0.043475 5 H -0.088021 0.321541 -0.043475 0.013553 0.644218 0.006658 6 H 0.321541 -0.088020 0.013553 -0.043475 0.006658 0.644217 Mulliken atomic charges: 1 1 C 0.198518 2 C 0.198517 3 O -0.344043 4 O -0.344044 5 H 0.145526 6 H 0.145526 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344044 2 C 0.344043 3 O -0.344043 4 O -0.344044 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.570391 2 C 0.570388 3 O -0.513938 4 O -0.513938 5 H -0.056451 6 H -0.056451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.513939 2 C 0.513937 3 O -0.513938 4 O -0.513938 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 267.9927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2864 YY= -20.3557 ZZ= -20.8538 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4544 YY= 3.4763 ZZ= 2.9782 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0004 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.2199 YYYY= -45.8883 ZZZZ= -16.6071 XXXY= -0.3650 XXXZ= 0.0000 YYYX= 0.2325 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.9260 XXZZ= -40.3210 YYZZ= -11.2248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7967 N-N= 1.016076624827D+02 E-N=-7.372541910817D+02 KE= 2.258300881254D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19341 29.02951 2 (A)--O -19.19341 29.02909 3 (A)--O -10.30703 15.87926 4 (A)--O -10.30681 15.88498 5 (A)--O -1.09111 2.64526 6 (A)--O -1.07759 2.75980 7 (A)--O -0.71176 1.84978 8 (A)--O -0.60355 1.40497 9 (A)--O -0.50168 1.55208 10 (A)--O -0.49074 2.42218 11 (A)--O -0.45785 2.26563 12 (A)--O -0.44954 1.61433 13 (A)--O -0.39709 2.01326 14 (A)--O -0.32991 2.35176 15 (A)--O -0.26957 2.21316 16 (A)--V -0.11434 2.01988 17 (A)--V 0.02021 1.96664 18 (A)--V 0.10373 1.14777 19 (A)--V 0.14489 1.23967 20 (A)--V 0.19172 1.43956 21 (A)--V 0.28069 1.50580 22 (A)--V 0.28902 2.74365 23 (A)--V 0.48791 2.00260 24 (A)--V 0.55929 1.97198 25 (A)--V 0.56292 1.86538 26 (A)--V 0.59129 2.38905 27 (A)--V 0.64957 2.84657 28 (A)--V 0.67865 3.56432 29 (A)--V 0.78917 2.14918 30 (A)--V 0.79124 2.49052 31 (A)--V 0.81154 2.57613 32 (A)--V 0.82588 2.68411 33 (A)--V 0.93263 3.48149 34 (A)--V 0.94241 2.10512 35 (A)--V 0.96250 3.49179 36 (A)--V 1.03755 3.17672 37 (A)--V 1.04985 3.10250 38 (A)--V 1.10960 2.48141 39 (A)--V 1.31170 2.49418 40 (A)--V 1.38991 2.56895 41 (A)--V 1.45215 2.69644 42 (A)--V 1.52514 2.79986 43 (A)--V 1.52923 2.71093 44 (A)--V 1.68098 3.13855 45 (A)--V 1.69244 2.80477 46 (A)--V 1.72843 3.02744 47 (A)--V 1.76425 2.96809 48 (A)--V 1.86095 2.95629 49 (A)--V 1.93385 3.37185 50 (A)--V 2.02573 3.32027 51 (A)--V 2.10992 4.39126 52 (A)--V 2.13331 3.37249 53 (A)--V 2.28869 4.15789 54 (A)--V 2.35602 3.95874 55 (A)--V 2.54319 3.80678 56 (A)--V 2.54682 3.82648 57 (A)--V 2.79852 4.40365 58 (A)--V 2.82782 4.40268 59 (A)--V 2.93813 5.11672 60 (A)--V 2.96920 5.04806 61 (A)--V 3.71524 10.34056 62 (A)--V 3.87172 10.51425 63 (A)--V 3.98844 10.19466 64 (A)--V 4.28848 10.14442 Total kinetic energy from orbitals= 2.258300881254D+02 Exact polarizability: 34.296 -3.050 26.521 0.000 0.000 12.445 Approx polarizability: 60.910 -13.494 37.249 0.000 0.000 17.814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212270 -0.000011551 -0.000126640 2 6 0.000212556 -0.000017226 0.000128247 3 8 -0.000056508 0.000007102 -0.000093964 4 8 0.000056606 0.000005463 0.000092976 5 1 -0.000121945 0.000008918 -0.000016414 6 1 0.000121561 0.000007294 0.000015795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212556 RMS 0.000099277 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000212( 1) -0.000012( 7) -0.000127( 13) 2 C 0.000213( 2) -0.000017( 8) 0.000128( 14) 3 O -0.000057( 3) 0.000007( 9) -0.000094( 15) 4 O 0.000057( 4) 0.000005( 10) 0.000093( 16) 5 H -0.000122( 5) 0.000009( 11) -0.000016( 17) 6 H 0.000122( 6) 0.000007( 12) 0.000016( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000212556 RMS 0.000099277 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.6076624827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 101.6076624827 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. Keep R1 integrals in memory in canonical form, NReq= 2808962. SCF Done: E(RB+HF-LYP) = -227.818690095 A.U. after 9 cycles Convg = 0.3278D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. Store integrals in memory, NReq= 2594584. 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 24.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19530 -19.19154 -10.30863 -10.30521 -1.09147 Alpha occ. eigenvalues -- -1.07725 -0.71177 -0.60357 -0.50167 -0.49097 Alpha occ. eigenvalues -- -0.45762 -0.44965 -0.39700 -0.32998 -0.26950 Alpha virt. eigenvalues -- -0.11437 0.02024 0.10367 0.14494 0.19165 Alpha virt. eigenvalues -- 0.28074 0.28902 0.48786 0.55934 0.56286 Alpha virt. eigenvalues -- 0.59131 0.64951 0.67874 0.78744 0.79276 Alpha virt. eigenvalues -- 0.81102 0.82659 0.93224 0.94242 0.96289 Alpha virt. eigenvalues -- 1.03675 1.05063 1.10965 1.31169 1.38988 Alpha virt. eigenvalues -- 1.45209 1.52520 1.52925 1.68097 1.69242 Alpha virt. eigenvalues -- 1.72834 1.76435 1.86096 1.93383 2.02575 Alpha virt. eigenvalues -- 2.10992 2.13331 2.28867 2.35604 2.54216 Alpha virt. eigenvalues -- 2.54785 2.79846 2.82783 2.93802 2.96936 Alpha virt. eigenvalues -- 3.71518 3.87177 3.98843 4.28848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867723 0.265359 -0.049762 0.488188 -0.090013 0.320291 2 C 0.265359 4.856014 0.491682 -0.048609 0.322772 -0.086023 3 O -0.049762 0.491682 7.920490 0.002511 -0.043090 0.013590 4 O 0.488188 -0.048609 0.002511 7.940903 0.013517 -0.043862 5 H -0.090013 0.322772 -0.043090 0.013517 0.644625 0.006659 6 H 0.320291 -0.086023 0.013590 -0.043862 0.006659 0.643824 Mulliken atomic charges: 1 1 C 0.198214 2 C 0.198804 3 O -0.335421 4 O -0.352648 5 H 0.145530 6 H 0.145521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343734 2 C 0.344335 3 O -0.335421 4 O -0.352648 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.578865 2 C 0.561891 3 O -0.499580 4 O -0.528252 5 H -0.055626 6 H -0.057298 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.521567 2 C 0.506265 3 O -0.499580 4 O -0.528252 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 267.9928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1647 Y= 0.0147 Z= -0.0003 Tot= 0.1654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2864 YY= -20.3558 ZZ= -20.8539 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4543 YY= 3.4762 ZZ= 2.9781 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7910 YYY= -0.0023 ZZZ= 0.0004 XYY= -0.0848 XXY= 0.0336 XXZ= -0.0009 XZZ= -0.0613 YZZ= 0.0102 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.2210 YYYY= -45.8888 ZZZZ= -16.6073 XXXY= -0.3650 XXXZ= 0.0000 YYYX= 0.2324 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.9263 XXZZ= -40.3211 YYZZ= -11.2249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7967 N-N= 1.016076624827D+02 E-N=-7.372541637146D+02 KE= 2.258300808919D+02 Exact polarizability: 34.300 -3.050 26.521 0.000 0.000 12.445 Approx polarizability: 60.920 -13.492 37.249 0.000 0.000 17.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191999 -0.000003635 0.000011407 2 6 -0.001593188 0.000220492 0.000017366 3 8 0.001461525 -0.000173016 -0.000007214 4 8 0.001297224 -0.000187695 -0.000005348 5 1 0.000090775 -0.000024519 -0.000008980 6 1 -0.000064337 0.000168373 -0.000007231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593188 RMS 0.000663899 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.6076624827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 101.6076624827 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. Keep R1 integrals in memory in canonical form, NReq= 2808962. SCF Done: E(RB+HF-LYP) = -227.818690107 A.U. after 9 cycles Convg = 0.3278D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. Store integrals in memory, NReq= 2594584. 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 24.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19530 -19.19154 -10.30863 -10.30521 -1.09147 Alpha occ. eigenvalues -- -1.07725 -0.71177 -0.60357 -0.50167 -0.49097 Alpha occ. eigenvalues -- -0.45762 -0.44965 -0.39700 -0.32998 -0.26950 Alpha virt. eigenvalues -- -0.11437 0.02024 0.10367 0.14494 0.19165 Alpha virt. eigenvalues -- 0.28074 0.28902 0.48786 0.55934 0.56286 Alpha virt. eigenvalues -- 0.59131 0.64951 0.67874 0.78744 0.79276 Alpha virt. eigenvalues -- 0.81102 0.82659 0.93224 0.94242 0.96289 Alpha virt. eigenvalues -- 1.03675 1.05063 1.10965 1.31169 1.38988 Alpha virt. eigenvalues -- 1.45209 1.52520 1.52925 1.68097 1.69242 Alpha virt. eigenvalues -- 1.72834 1.76435 1.86096 1.93383 2.02575 Alpha virt. eigenvalues -- 2.10992 2.13331 2.28867 2.35604 2.54216 Alpha virt. eigenvalues -- 2.54785 2.79846 2.82783 2.93802 2.96936 Alpha virt. eigenvalues -- 3.71518 3.87177 3.98843 4.28848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856014 0.265359 -0.048609 0.491682 -0.086024 0.322772 2 C 0.265359 4.867722 0.488188 -0.049762 0.320292 -0.090013 3 O -0.048609 0.488188 7.940904 0.002511 -0.043863 0.013517 4 O 0.491682 -0.049762 0.002511 7.920489 0.013590 -0.043090 5 H -0.086024 0.320292 -0.043863 0.013590 0.643825 0.006659 6 H 0.322772 -0.090013 0.013517 -0.043090 0.006659 0.644625 Mulliken atomic charges: 1 1 C 0.198805 2 C 0.198213 3 O -0.352648 4 O -0.335421 5 H 0.145520 6 H 0.145530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344336 2 C 0.343733 3 O -0.352648 4 O -0.335421 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.561892 2 C 0.578863 3 O -0.528252 4 O -0.499580 5 H -0.057298 6 H -0.055625 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.506267 2 C 0.521565 3 O -0.528252 4 O -0.499580 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 267.9928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1647 Y= -0.0146 Z= -0.0003 Tot= 0.1654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2864 YY= -20.3558 ZZ= -20.8539 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4543 YY= 3.4762 ZZ= 2.9781 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7911 YYY= 0.0023 ZZZ= 0.0004 XYY= 0.0848 XXY= -0.0336 XXZ= -0.0009 XZZ= 0.0613 YZZ= -0.0102 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.2210 YYYY= -45.8888 ZZZZ= -16.6073 XXXY= -0.3650 XXXZ= 0.0000 YYYX= 0.2324 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.9263 XXZZ= -40.3211 YYZZ= -11.2249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7967 N-N= 1.016076624827D+02 E-N=-7.372541636954D+02 KE= 2.258300808980D+02 Exact polarizability: 34.300 -3.050 26.521 0.000 0.000 12.445 Approx polarizability: 60.920 -13.492 37.249 0.000 0.000 17.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001591747 -0.000221137 0.000011526 2 6 0.001190549 0.000002984 0.000017234 3 8 -0.001296493 0.000188320 -0.000007022 4 8 -0.001460796 0.000173645 -0.000005529 5 1 0.000065052 -0.000168351 -0.000008947 6 1 -0.000090060 0.000024538 -0.000007263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591747 RMS 0.000663423 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.6076624827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 101.6076624827 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. Keep R1 integrals in memory in canonical form, NReq= 2808962. SCF Done: E(RB+HF-LYP) = -227.818676210 A.U. after 9 cycles Convg = 0.2629D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. Store integrals in memory, NReq= 2594584. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 24.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19399 -19.19285 -10.30770 -10.30617 -1.09114 Alpha occ. eigenvalues -- -1.07758 -0.71178 -0.60357 -0.50168 -0.49074 Alpha occ. eigenvalues -- -0.45785 -0.44955 -0.39710 -0.32992 -0.26958 Alpha virt. eigenvalues -- -0.11436 0.02021 0.10327 0.14531 0.19172 Alpha virt. eigenvalues -- 0.28069 0.28902 0.48788 0.55931 0.56290 Alpha virt. eigenvalues -- 0.59129 0.64956 0.67865 0.78887 0.79128 Alpha virt. eigenvalues -- 0.81153 0.82613 0.93262 0.94242 0.96250 Alpha virt. eigenvalues -- 1.03755 1.04985 1.10961 1.31169 1.38990 Alpha virt. eigenvalues -- 1.45213 1.52513 1.52922 1.68097 1.69243 Alpha virt. eigenvalues -- 1.72842 1.76425 1.86094 1.93384 2.02573 Alpha virt. eigenvalues -- 2.10991 2.13330 2.28868 2.35602 2.54313 Alpha virt. eigenvalues -- 2.54687 2.79850 2.82782 2.93813 2.96920 Alpha virt. eigenvalues -- 3.71523 3.87171 3.98843 4.28847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864304 0.265459 -0.049438 0.490764 -0.086584 0.316880 2 C 0.265459 4.859364 0.489248 -0.048957 0.325851 -0.089470 3 O -0.049438 0.489248 7.934621 0.002510 -0.043034 0.014104 4 O 0.490764 -0.048957 0.002510 7.926632 0.013013 -0.043925 5 H -0.086584 0.325851 -0.043034 0.013013 0.628992 0.006658 6 H 0.316880 -0.089470 0.014104 -0.043925 0.006658 0.659932 Mulliken atomic charges: 1 1 C 0.198616 2 C 0.198506 3 O -0.348012 4 O -0.340037 5 H 0.155104 6 H 0.135821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.334438 2 C 0.353611 3 O -0.348012 4 O -0.340037 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.572523 2 C 0.568375 3 O -0.516625 4 O -0.511207 5 H -0.047386 6 H -0.065680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.506843 2 C 0.520990 3 O -0.516625 4 O -0.511207 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 267.9935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0147 Y= -0.1274 Z= -0.0003 Tot= 0.1282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2859 YY= -20.3572 ZZ= -20.8539 XY= 2.0957 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4536 YY= 3.4751 ZZ= 2.9785 XY= 2.0957 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1402 YYY= -0.4441 ZZZ= 0.0004 XYY= -0.0746 XXY= -0.1534 XXZ= -0.0009 XZZ= 0.0003 YZZ= -0.0484 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.2171 YYYY= -45.8984 ZZZZ= -16.6073 XXXY= -0.3656 XXXZ= 0.0000 YYYX= 0.2306 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.9269 XXZZ= -40.3210 YYZZ= -11.2256 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7969 N-N= 1.016076624827D+02 E-N=-7.372539663772D+02 KE= 2.258300697806D+02 Exact polarizability: 34.298 -3.050 26.525 0.000 0.000 12.445 Approx polarizability: 60.912 -13.493 37.256 0.000 0.000 17.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462391 -0.001502644 0.000011372 2 6 -0.000002922 -0.001249795 0.000017419 3 8 -0.000079516 0.000950569 -0.000007112 4 8 -0.000307307 0.000945127 -0.000005455 5 1 0.000044027 0.000314375 -0.000009079 6 1 -0.000116673 0.000542370 -0.000007146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502644 RMS 0.000593508 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.6076624827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 101.6076624827 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. Keep R1 integrals in memory in canonical form, NReq= 2808962. SCF Done: E(RB+HF-LYP) = -227.818676224 A.U. after 9 cycles Convg = 0.2629D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. Store integrals in memory, NReq= 2594584. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 24.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19399 -19.19285 -10.30769 -10.30617 -1.09114 Alpha occ. eigenvalues -- -1.07758 -0.71178 -0.60357 -0.50168 -0.49074 Alpha occ. eigenvalues -- -0.45785 -0.44955 -0.39710 -0.32992 -0.26958 Alpha virt. eigenvalues -- -0.11436 0.02021 0.10327 0.14531 0.19172 Alpha virt. eigenvalues -- 0.28069 0.28902 0.48788 0.55931 0.56290 Alpha virt. eigenvalues -- 0.59129 0.64956 0.67865 0.78887 0.79128 Alpha virt. eigenvalues -- 0.81153 0.82613 0.93262 0.94242 0.96250 Alpha virt. eigenvalues -- 1.03755 1.04985 1.10961 1.31169 1.38990 Alpha virt. eigenvalues -- 1.45213 1.52513 1.52922 1.68097 1.69243 Alpha virt. eigenvalues -- 1.72842 1.76425 1.86094 1.93384 2.02573 Alpha virt. eigenvalues -- 2.10991 2.13330 2.28868 2.35602 2.54313 Alpha virt. eigenvalues -- 2.54687 2.79850 2.82782 2.93813 2.96920 Alpha virt. eigenvalues -- 3.71523 3.87171 3.98843 4.28847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859364 0.265459 -0.048957 0.489248 -0.089470 0.325850 2 C 0.265459 4.864303 0.490764 -0.049438 0.316881 -0.086584 3 O -0.048957 0.490764 7.926632 0.002510 -0.043926 0.013013 4 O 0.489248 -0.049438 0.002510 7.934621 0.014104 -0.043033 5 H -0.089470 0.316881 -0.043926 0.014104 0.659932 0.006658 6 H 0.325850 -0.086584 0.013013 -0.043033 0.006658 0.628991 Mulliken atomic charges: 1 1 C 0.198507 2 C 0.198616 3 O -0.340037 4 O -0.348012 5 H 0.135821 6 H 0.155105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353612 2 C 0.334437 3 O -0.340037 4 O -0.348012 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.568377 2 C 0.572521 3 O -0.511207 4 O -0.516626 5 H -0.065680 6 H -0.047386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.520992 2 C 0.506841 3 O -0.511207 4 O -0.516626 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 267.9935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0146 Y= 0.1274 Z= -0.0003 Tot= 0.1282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2859 YY= -20.3572 ZZ= -20.8539 XY= 2.0957 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4536 YY= 3.4751 ZZ= 2.9785 XY= 2.0957 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1401 YYY= 0.4442 ZZZ= 0.0004 XYY= 0.0746 XXY= 0.1534 XXZ= -0.0009 XZZ= -0.0003 YZZ= 0.0484 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.2171 YYYY= -45.8984 ZZZZ= -16.6073 XXXY= -0.3656 XXXZ= 0.0000 YYYX= 0.2306 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.9269 XXZZ= -40.3210 YYZZ= -11.2256 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7969 N-N= 1.016076624827D+02 E-N=-7.372539664715D+02 KE= 2.258300697890D+02 Exact polarizability: 34.298 -3.050 26.525 0.000 0.000 12.445 Approx polarizability: 60.912 -13.493 37.256 0.000 0.000 17.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001480 0.001249150 0.000011568 2 6 -0.000463840 0.001501993 0.000017187 3 8 0.000308038 -0.000944499 -0.000007133 4 8 0.000080244 -0.000949942 -0.000005430 5 1 0.000117388 -0.000542349 -0.000008846 6 1 -0.000043310 -0.000314353 -0.000007346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501993 RMS 0.000593322 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.6076624827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 101.6076624827 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. Keep R1 integrals in memory in canonical form, NReq= 2808962. SCF Done: E(RB+HF-LYP) = -227.818651335 A.U. after 8 cycles Convg = 0.9806D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. Store integrals in memory, NReq= 2594584. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 24.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19341 -19.19341 -10.30703 -10.30682 -1.09111 Alpha occ. eigenvalues -- -1.07759 -0.71176 -0.60355 -0.50168 -0.49074 Alpha occ. eigenvalues -- -0.45786 -0.44953 -0.39709 -0.32991 -0.26958 Alpha virt. eigenvalues -- -0.11435 0.02021 0.10372 0.14489 0.19172 Alpha virt. eigenvalues -- 0.28068 0.28901 0.48790 0.55926 0.56293 Alpha virt. eigenvalues -- 0.59131 0.64957 0.67865 0.78917 0.79124 Alpha virt. eigenvalues -- 0.81154 0.82588 0.93263 0.94242 0.96251 Alpha virt. eigenvalues -- 1.03755 1.04985 1.10960 1.31169 1.38991 Alpha virt. eigenvalues -- 1.45215 1.52514 1.52923 1.68098 1.69244 Alpha virt. eigenvalues -- 1.72843 1.76425 1.86095 1.93384 2.02573 Alpha virt. eigenvalues -- 2.10992 2.13331 2.28869 2.35602 2.54319 Alpha virt. eigenvalues -- 2.54682 2.79852 2.82782 2.93813 2.96920 Alpha virt. eigenvalues -- 3.71524 3.87171 3.98844 4.28847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861779 0.265425 -0.049182 0.489944 -0.088019 0.321541 2 C 0.265425 4.861779 0.489944 -0.049182 0.321542 -0.088019 3 O -0.049182 0.489944 7.930691 0.002511 -0.043477 0.013552 4 O 0.489944 -0.049182 0.002511 7.930691 0.013552 -0.043477 5 H -0.088019 0.321542 -0.043477 0.013552 0.644217 0.006658 6 H 0.321541 -0.088019 0.013552 -0.043477 0.006658 0.644216 Mulliken atomic charges: 1 1 C 0.198511 2 C 0.198511 3 O -0.344039 4 O -0.344039 5 H 0.145528 6 H 0.145528 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344040 2 C 0.344038 3 O -0.344039 4 O -0.344039 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.570410 2 C 0.570408 3 O -0.513942 4 O -0.513942 5 H -0.056467 6 H -0.056467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.513943 2 C 0.513941 3 O -0.513942 4 O -0.513942 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 267.9928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0601 Tot= 0.0601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2864 YY= -20.3557 ZZ= -20.8539 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4544 YY= 3.4763 ZZ= 2.9781 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0621 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1083 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0310 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.2197 YYYY= -45.8883 ZZZZ= -16.6074 XXXY= -0.3651 XXXZ= 0.0000 YYYX= 0.2325 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.9261 XXZZ= -40.3211 YYZZ= -11.2249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7968 N-N= 1.016076624827D+02 E-N=-7.372541559087D+02 KE= 2.258300723832D+02 Exact polarizability: 34.297 -3.051 26.521 0.000 0.000 12.445 Approx polarizability: 60.910 -13.494 37.249 0.000 0.000 17.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218519 -0.000113718 -0.000454559 2 6 -0.000220051 0.000113118 -0.000448723 3 8 0.000108463 0.000002112 0.000579918 4 8 -0.000107659 -0.000001514 0.000581598 5 1 0.000078170 -0.000096049 -0.000129975 6 1 -0.000077443 0.000096051 -0.000128258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581598 RMS 0.000267883 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.6076624827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 101.6076624827 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. Keep R1 integrals in memory in canonical form, NReq= 2808962. SCF Done: E(RB+HF-LYP) = -227.818650830 A.U. after 8 cycles Convg = 0.8167D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. Store integrals in memory, NReq= 2594584. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 24.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19341 -19.19341 -10.30703 -10.30682 -1.09111 Alpha occ. eigenvalues -- -1.07759 -0.71176 -0.60355 -0.50168 -0.49074 Alpha occ. eigenvalues -- -0.45786 -0.44953 -0.39709 -0.32991 -0.26958 Alpha virt. eigenvalues -- -0.11435 0.02021 0.10372 0.14489 0.19172 Alpha virt. eigenvalues -- 0.28068 0.28901 0.48790 0.55926 0.56293 Alpha virt. eigenvalues -- 0.59132 0.64957 0.67865 0.78917 0.79124 Alpha virt. eigenvalues -- 0.81154 0.82588 0.93263 0.94242 0.96251 Alpha virt. eigenvalues -- 1.03755 1.04985 1.10960 1.31169 1.38991 Alpha virt. eigenvalues -- 1.45215 1.52514 1.52923 1.68098 1.69244 Alpha virt. eigenvalues -- 1.72843 1.76425 1.86095 1.93384 2.02573 Alpha virt. eigenvalues -- 2.10992 2.13331 2.28869 2.35602 2.54319 Alpha virt. eigenvalues -- 2.54682 2.79852 2.82782 2.93813 2.96920 Alpha virt. eigenvalues -- 3.71524 3.87171 3.98844 4.28847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861785 0.265424 -0.049182 0.489943 -0.088019 0.321542 2 C 0.265424 4.861786 0.489943 -0.049182 0.321543 -0.088019 3 O -0.049182 0.489943 7.930689 0.002511 -0.043477 0.013552 4 O 0.489943 -0.049182 0.002511 7.930689 0.013552 -0.043476 5 H -0.088019 0.321543 -0.043477 0.013552 0.644213 0.006658 6 H 0.321542 -0.088019 0.013552 -0.043476 0.006658 0.644213 Mulliken atomic charges: 1 1 C 0.198507 2 C 0.198506 3 O -0.344037 4 O -0.344037 5 H 0.145530 6 H 0.145530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344038 2 C 0.344036 3 O -0.344037 4 O -0.344037 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.570406 2 C 0.570404 3 O -0.513939 4 O -0.513940 5 H -0.056465 6 H -0.056465 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.513941 2 C 0.513938 3 O -0.513939 4 O -0.513940 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 267.9927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0594 Tot= 0.0594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2864 YY= -20.3557 ZZ= -20.8539 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4544 YY= 3.4763 ZZ= 2.9781 XY= 2.0960 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0629 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1064 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0316 XYZ= 0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.2195 YYYY= -45.8882 ZZZZ= -16.6074 XXXY= -0.3651 XXXZ= 0.0000 YYYX= 0.2325 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.9260 XXZZ= -40.3211 YYZZ= -11.2249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7968 N-N= 1.016076624827D+02 E-N=-7.372541571388D+02 KE= 2.258300730758D+02 Exact polarizability: 34.297 -3.051 26.521 0.000 0.000 12.445 Approx polarizability: 60.910 -13.494 37.249 0.000 0.000 17.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218539 -0.000113524 0.000477498 2 6 -0.000220047 0.000112912 0.000483328 3 8 0.000108384 0.000002170 -0.000594158 4 8 -0.000107600 -0.000001561 -0.000592480 5 1 0.000078129 -0.000096068 0.000112048 6 1 -0.000077404 0.000096070 0.000113765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594158 RMS 0.000275567 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= 5.7385172733D-05 Isotropic polarizability= 24.42 Bohr**3. 1 2 3 1 0.342978D+02 2 -0.305087D+01 0.265225D+02 3 -0.479252D-04 -0.533033D-04 0.124447D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.6476482682D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 1.3606818254D-03 Max difference in off-diagonal hyperpolarizabilities= 9.4586744533D-05 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.240455D-03 K= 2 block: 1 2 1 0.950452D-04 2 0.636490D-04 0.371874D-03 K= 3 block: 1 2 3 1 -0.586636D-02 2 -0.144474D-02 0.729435D-02 3 0.348793D-04 0.000000D+00 -0.577706D-02 Full mass-weighted force constant matrix: Low frequencies --- -22.5783 -8.2541 -0.0015 -0.0015 -0.0014 3.9193 Low frequencies --- 145.6446 333.5103 555.4981 Diagonal vibrational polarizability: 4.2466018 9.8731498 36.8348104 Diagonal vibrational hyperpolarizability: 0.0000356 0.0000446 -0.0466843 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 -- 145.6446 333.5103 555.4981 Red. masses -- 4.5778 4.3203 9.6626 Frc consts -- 0.0572 0.2831 1.7567 IR Inten -- 29.0167 50.2902 0.0000 Raman Activ -- 0.0000 0.0000 4.3853 Depolar (P) -- 0.4363 0.7499 0.3657 Depolar (U) -- 0.6076 0.8571 0.5356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.11 0.25 0.00 -0.32 0.10 0.00 2 6 0.00 0.00 0.28 0.11 0.25 0.00 0.32 -0.10 0.00 3 8 0.00 0.00 -0.25 -0.12 -0.21 0.00 0.45 0.06 0.00 4 8 0.00 0.00 -0.25 -0.12 -0.21 0.00 -0.45 -0.06 0.00 5 1 0.00 0.00 0.60 0.54 0.29 0.00 0.42 -0.09 0.00 6 1 0.00 0.00 0.60 0.54 0.29 0.00 -0.42 0.09 0.00 4 5 6 A A A Frequencies -- 816.3605 1067.9375 1072.2327 Red. masses -- 1.2252 1.8841 4.6493 Frc consts -- 0.4811 1.2660 3.1493 IR Inten -- 0.5605 0.0000 0.0000 Raman Activ -- 0.0000 9.3902 10.5229 Depolar (P) -- 0.1836 0.7500 0.7287 Depolar (U) -- 0.3103 0.8571 0.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.19 0.19 0.35 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.19 -0.19 -0.35 0.00 3 8 0.00 0.00 -0.03 0.00 0.00 -0.04 0.05 0.05 0.00 4 8 0.00 0.00 -0.03 0.00 0.00 0.04 -0.05 -0.05 0.00 5 1 0.00 0.00 -0.70 0.00 0.00 -0.68 -0.42 -0.40 0.00 6 1 0.00 0.00 -0.70 0.00 0.00 0.68 0.42 0.40 0.00 7 8 9 A A A Frequencies -- 1348.8320 1390.5902 1818.3372 Red. masses -- 1.2006 1.2126 11.3223 Frc consts -- 1.2870 1.3816 22.0563 IR Inten -- 9.5880 0.0000 165.0065 Raman Activ -- 0.0000 13.1380 0.0000 Depolar (P) -- 0.7327 0.5415 0.5771 Depolar (U) -- 0.8458 0.7026 0.7318 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 -0.04 -0.05 0.00 0.47 -0.20 0.00 2 6 0.05 0.06 0.00 0.04 0.05 0.00 0.47 -0.20 0.00 3 8 0.01 -0.04 0.00 0.04 -0.05 0.00 -0.35 0.17 0.00 4 8 0.01 -0.04 0.00 -0.04 0.05 0.00 -0.35 0.17 0.00 5 1 -0.70 0.00 0.00 -0.70 0.00 0.00 -0.03 -0.29 0.00 6 1 -0.70 0.00 0.00 0.70 0.00 0.00 -0.03 -0.29 0.00 10 11 12 A A A Frequencies -- 1822.7958 2970.1740 2976.1151 Red. masses -- 9.2477 1.0910 1.0883 Frc consts -- 18.1035 5.6705 5.6795 IR Inten -- 0.0000 153.2509 0.0000 Raman Activ -- 44.9219 0.0000 226.0686 Depolar (P) -- 0.5207 0.5874 0.2827 Depolar (U) -- 0.6848 0.7401 0.4407 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 -0.21 0.00 -0.01 0.06 0.00 0.00 0.06 0.00 2 6 -0.44 0.21 0.00 -0.01 0.06 0.00 0.00 -0.06 0.00 3 8 0.28 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.28 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.33 0.23 0.00 0.05 -0.70 0.00 -0.06 0.70 0.00 6 1 -0.33 -0.23 0.00 0.05 -0.70 0.00 0.06 -0.70 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 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 58.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 32.35616 379.36310 411.71926 X 0.99987 0.01631 0.00000 Y -0.01631 0.99987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.67689 0.22831 0.21037 Rotational constants (GHZ): 55.77736 4.75729 4.38343 Zero-point vibrational energy 97603.5 (Joules/Mol) 23.32779 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.55 479.85 799.24 1174.56 1536.52 (Kelvin) 1542.70 1940.67 2000.75 2616.18 2622.59 4273.41 4281.96 Zero-point correction= 0.037175 (Hartree/Particle) Thermal correction to Energy= 0.041374 Thermal correction to Enthalpy= 0.042318 Thermal correction to Gibbs Free Energy= 0.010902 Sum of electronic and zero-point Energies= -227.781454 Sum of electronic and thermal Energies= -227.777255 Sum of electronic and thermal Enthalpies= -227.776311 Sum of electronic and thermal Free Energies= -227.807727 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.963 12.125 66.121 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.095 Rotational 0.889 2.981 23.140 Vibrational 24.185 6.163 4.886 Vibration 1 0.617 1.907 2.728 Vibration 2 0.715 1.609 1.243 Vibration 3 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.966873D-05 -5.014631 -11.546614 Total V=0 0.121546D+13 12.084740 27.826143 Vib (Bot) 0.218805D-16 -16.659942 -38.360935 Vib (Bot) 1 0.139394D+01 0.144245 0.332137 Vib (Bot) 2 0.559028D+00 -0.252567 -0.581556 Vib (Bot) 3 0.281015D+00 -0.551271 -1.269348 Vib (V=0) 0.275061D+01 0.439428 1.011821 Vib (V=0) 1 0.198090D+01 0.296864 0.683554 Vib (V=0) 2 0.125001D+01 0.096913 0.223150 Vib (V=0) 3 0.107356D+01 0.030826 0.070979 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173644D+08 7.239659 16.669930 Rotational 0.254480D+05 4.405653 10.144391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212270 -0.000011551 -0.000126640 2 6 0.000212556 -0.000017226 0.000128247 3 8 -0.000056508 0.000007102 -0.000093964 4 8 0.000056606 0.000005463 0.000092976 5 1 -0.000121945 0.000008918 -0.000016414 6 1 0.000121561 0.000007294 0.000015795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212556 RMS 0.000099277 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000212( 1) -0.000012( 7) -0.000127( 13) 2 C 0.000213( 2) -0.000017( 8) 0.000128( 14) 3 O -0.000057( 3) 0.000007( 9) -0.000094( 15) 4 O 0.000057( 4) 0.000005( 10) 0.000093( 16) 5 H -0.000122( 5) 0.000009( 11) -0.000016( 17) 6 H 0.000122( 6) 0.000007( 12) 0.000016( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000212556 RMS 0.000099277 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.94590 Y1 0.00034 0.15210 Z1 0.15542 0.00011 0.59380 X2 -0.09415 0.00000 0.06879 0.94590 Y2 0.00000 -0.09529 0.00004 0.00026 0.15210 Z2 0.06879 0.00001 -0.15941 0.15542 -0.00001 X3 -0.01206 0.00000 -0.03261 -0.61992 -0.00015 Y3 -0.00001 0.02330 -0.00001 -0.00014 -0.04790 Z3 -0.05924 -0.00001 -0.02074 -0.29541 -0.00006 X4 -0.61992 -0.00028 -0.29230 -0.01206 -0.00002 Y4 -0.00028 -0.04790 -0.00015 -0.00002 0.02330 Z4 -0.29541 -0.00015 -0.28012 -0.05924 -0.00004 X5 -0.00212 -0.00001 -0.00671 -0.21765 -0.00009 Y5 -0.00001 0.02031 -0.00001 -0.00010 -0.05252 Z5 0.03177 0.00002 -0.00943 0.09867 0.00005 X6 -0.21765 -0.00004 0.10739 -0.00212 -0.00001 Y6 -0.00004 -0.05252 0.00002 0.00000 0.02031 Z6 0.09867 0.00003 -0.12410 0.03177 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.59380 X3 -0.29230 0.66826 Y3 -0.00006 0.00017 0.01675 Z3 -0.28012 0.35525 0.00008 0.29084 X4 -0.03261 0.00499 0.00001 -0.00065 0.66827 Y4 -0.00001 0.00000 -0.00372 -0.00001 0.00032 Z4 -0.02074 -0.00065 0.00001 -0.01610 0.35525 X5 0.10739 -0.04573 -0.00002 -0.00398 0.00446 Y5 0.00006 -0.00002 0.01628 0.00000 0.00001 Z5 -0.12410 -0.02432 -0.00001 0.02239 -0.00538 X6 -0.00671 0.00446 0.00000 0.00403 -0.04573 Y6 0.00000 0.00000 -0.00471 0.00000 -0.00003 Z6 -0.00943 -0.00538 0.00000 0.00373 -0.02431 Y4 Z4 X5 Y5 Z5 Y4 0.01675 Z4 0.00018 0.29084 X5 0.00000 0.00403 0.26190 Y5 -0.00471 0.00000 0.00012 0.02102 Z5 0.00000 0.00373 -0.10064 -0.00006 0.11340 X6 -0.00002 -0.00398 -0.00087 0.00000 -0.00010 Y6 0.01628 0.00000 0.00000 -0.00039 0.00000 Z6 -0.00001 0.02239 -0.00010 0.00000 -0.00599 X6 Y6 Z6 X6 0.26190 Y6 0.00007 0.02102 Z6 -0.10064 -0.00002 0.11340 Eigenvalues --- 0.00422 0.01990 0.07143 0.08409 0.16982 Eigenvalues --- 0.18312 0.25777 0.28763 0.58064 0.87778 Eigenvalues --- 1.71270 1.75714 Angle between quadratic step and forces= 57.97 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000012 0.000000 0.000001 0.000073 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.02032 -0.00021 0.00000 -0.00012 -0.00023 -0.02055 Y1 0.00017 -0.00001 0.00000 -0.00015 -0.00016 0.00001 Z1 -1.44075 -0.00013 0.00000 -0.00013 -0.00013 -1.44088 X2 0.02032 0.00021 0.00000 0.00012 0.00023 0.02055 Y2 0.00015 -0.00002 0.00000 -0.00017 -0.00018 -0.00003 Z2 1.44075 0.00013 0.00000 0.00014 0.00014 1.44088 X3 1.98534 -0.00006 0.00000 0.00012 0.00031 1.98566 Y3 0.00061 0.00001 0.00000 0.00011 0.00010 0.00070 Z3 2.60853 -0.00009 0.00000 -0.00021 -0.00036 2.60818 X4 -1.98535 0.00006 0.00000 -0.00012 -0.00031 -1.98566 Y4 -0.00082 0.00001 0.00000 0.00010 0.00009 -0.00073 Z4 -2.60853 0.00009 0.00000 0.00021 0.00035 -2.60818 X5 -1.87056 -0.00012 0.00000 -0.00063 -0.00045 -1.87102 Y5 -0.00086 0.00001 0.00000 0.00009 0.00008 -0.00077 Z5 2.34399 -0.00002 0.00000 -0.00056 -0.00042 2.34357 X6 1.87057 0.00012 0.00000 0.00062 0.00045 1.87102 Y6 0.00068 0.00001 0.00000 0.00008 0.00007 0.00075 Z6 -2.34399 0.00002 0.00000 0.00056 0.00042 -2.34358 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.479697D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2O2|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Glyoxal ( Ethanedial )||0,1|C,-0. 0107543307,0.0000882866,-0.7624126037|C,0.0107554685,0.0000786732,0.76 24099294|O,1.0505982752,0.0003213471,1.3803770582|O,-1.0505994443,-0.0 004351498,-1.3803750237|H,-0.9898588543,-0.0004527081,1.2403880397|H,0 .9898613806,0.0003613714,-1.2403882702||Version=x86-Win32-G03RevB.04|S tate=1-A|HF=-227.8186289|RMSD=8.974e-009|RMSF=9.928e-005|Dipole=0.0000 022,0.0001336,-0.0000041|DipoleDeriv=0.8105645,0.0001732,0.0119084,0.0 00187,0.2465857,0.0000517,0.0762876,0.0000548,0.6540215,0.810564,0.000 265,0.0119084,0.0002488,0.2465842,-0.0000641,0.0762879,-0.0000059,0.65 40172,-0.6529212,-0.000155,-0.1430495,-0.000097,-0.3106306,-0.0000099, -0.1499582,-0.0000638,-0.5782618,-0.652922,-0.0001084,-0.1430507,-0.00 01591,-0.3106309,-0.0000875,-0.1499574,-0.0000455,-0.5782625,-0.157642 8,-0.0000887,0.1311415,-0.000134,0.0640457,0.0000922,0.0736703,0.00001 89,-0.0757572,-0.1576425,-0.0000862,0.1311419,-0.0000456,0.0640459,0.0 000176,0.0736698,0.0000416,-0.0757573|Polar=31.3936161,0.0071962,12.44 4708,4.8430032,0.0014995,29.426651|PolarDeriv=-2.7979766,-0.0007461,0. 4537439,8.4949185,0.0026955,-0.3679246,-0.0014138,0.9933809,0.002359,0 .0031614,1.2979627,0.0026948,2.9724824,0.001076,0.1775567,6.0787587,0. 0026464,3.4009217,2.7979764,0.0030076,-0.4536854,-8.494919,-0.0029369, 0.3679343,0.0024571,-0.9933798,0.0008761,-0.0022861,-1.2979723,0.00334 1,-2.9724836,-0.0008927,-0.177466,-6.0787766,-0.0018474,-3.4009943,6.4 541701,0.0001639,0.7776237,7.0616009,0.0016517,4.0344935,-0.0000418,3. 0904734,0.0015863,0.0008298,2.634887,-0.0005429,0.8850492,-0.0000689,0 .3181773,6.0670137,0.001987,7.4136508,-6.4541937,-0.0014864,-0.7776855 ,-7.0615956,-0.0016441,-4.0345051,-0.0002154,-3.0904782,-0.003438,-0.0 024319,-2.6348785,-0.0034774,-0.8850581,-0.0003658,-0.3182628,-6.06698 97,-0.0024774,-7.4135974,-7.2941229,-0.0025159,-0.4746604,4.0811334,0. 0011753,-3.0749329,-0.0018838,-1.7955693,-0.0023703,0.0014046,1.487856 ,-0.0022513,1.4813994,0.0006414,0.1956394,-2.5708782,-0.001188,3.18657 46,7.2941468,0.0015768,0.4746637,-4.0811381,-0.0009415,3.0749348,0.001 0977,1.7955729,0.0009868,-0.0006778,-1.4878549,0.0002358,-1.4813892,-0 .00039,-0.1956447,2.5708721,0.0008794,-3.1865555|HyperPolar=0.0001944, -0.0049562,-0.0000248,0.005777,-0.0001528,0.0052337,-0.0000255,0.00004 78,0.0035283,-0.0003551|PG=C01 [X(C2H2O2)]|NImag=0||0.94589979,0.00033 872,0.15210079,0.15542046,0.00010618,0.59379694,-0.09414796,-0.0000015 6,0.06879389,0.94589622,0.00000004,-0.09528786,0.00004426,0.00026491,0 .15210073,0.06879370,0.00000992,-0.15940888,0.15542056,-0.00000573,0.5 9379956,-0.01205960,-0.00000378,-0.03260583,-0.61992087,-0.00014705,-0 .29229573,0.66826351,-0.00000615,0.02329615,-0.00001345,-0.00014493,-0 .04790264,-0.00005967,0.00016647,0.01675048,-0.05923704,-0.00000825,-0 .02073737,-0.29541421,-0.00006192,-0.28012228,0.35524744,0.00007828,0. 29084069,-0.61992434,-0.00027822,-0.29229558,-0.01206002,-0.00002221,- 0.03260604,0.00498615,0.00000530,-0.00064942,0.66826691,-0.00027925,-0 .04790265,-0.00015398,-0.00001896,0.02329630,-0.00001008,0.00000143,-0 .00371626,-0.00000526,0.00031688,0.01675053,-0.29541372,-0.00015448,-0 .28012047,-0.05923748,-0.00003539,-0.02073768,-0.00064932,0.00000517,- 0.01609740,0.35524717,0.00018225,0.29083909,-0.00211604,-0.00001129,-0 .00670645,-0.21765138,-0.00008969,0.10739387,-0.04573252,-0.00002302,- 0.00397616,0.00446335,0.00000455,0.00402934,0.26190336,-0.00001406,0.0 2031331,-0.00000699,-0.00009536,-0.05251992,0.00006323,-0.00001702,0.0 1628364,-0.00000252,0.00000738,-0.00471137,0.00000319,0.00011943,0.021 02342,0.03176659,0.00001980,-0.00943056,0.09867056,0.00005263,-0.12410 006,-0.02431534,-0.00000979,0.02238699,-0.00538119,-0.00000390,0.00372 940,-0.10064239,-0.00005786,0.11340335,-0.21765186,-0.00004386,0.10739 351,-0.00211599,-0.00000600,-0.00670637,0.00446333,0.00000232,0.004029 39,-0.04573206,-0.00002465,-0.00397599,-0.00086678,-0.00000037,-0.0000 9823,0.26190337,-0.00003931,-0.05251974,0.00002398,-0.00000410,0.02031 338,0.00000233,-0.00000004,-0.00471137,-0.00000033,-0.00002913,0.01628 344,-0.00000074,0.00000002,-0.00038908,-0.00000089,0.00007256,0.021023 38,0.09867002,0.00002682,-0.12409965,0.03176668,0.00000615,-0.00943066 ,-0.00538122,-0.00000054,0.00372937,-0.02431495,-0.00000903,0.02238706 ,-0.00009821,0.00000094,-0.00598913,-0.10064231,-0.00002434,0.11340300 ||0.00021227,0.00001155,0.00012664,-0.00021256,0.00001723,-0.00012825, 0.00005651,-0.00000710,0.00009396,-0.00005661,-0.00000546,-0.00009298, 0.00012194,-0.00000892,0.00001641,-0.00012156,-0.00000729,-0.00001579| ||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 4 minutes 31.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 14:58:57 2010.