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= 2572. 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; ------------------------ Glycolaldehyde(HOCH2CHO) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43401 0.50077 0.30759 H 0.45179 0.43729 1.40796 H 1.47803 0.43735 -0.04045 C -0.31156 -0.71378 -0.22069 H -1.19672 -0.46695 -0.84714 O 0.02106 -1.85208 0.01458 O -0.2337 1.65621 -0.16541 H 0.23327 2.43737 0.16493 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 0.434010 0.500770 0.307588 2 1 0 0.451786 0.437288 1.407959 3 1 0 1.478035 0.437355 -0.040451 4 6 0 -0.311559 -0.713776 -0.220688 5 1 0 -1.196718 -0.466952 -0.847140 6 8 0 0.021063 -1.852083 0.014577 7 8 0 -0.233699 1.656205 -0.165413 8 1 0 0.233271 2.437368 0.164926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102344 0.000000 3 H 1.102334 1.775128 0.000000 4 C 1.519892 2.135447 2.135470 0.000000 5 H 2.220170 2.936100 2.936463 1.112147 0.000000 6 O 2.406720 2.714453 2.714281 1.209020 2.035714 7 O 1.415837 2.105030 2.105052 2.371904 2.428982 8 H 1.952194 2.364995 2.364671 3.221063 3.391787 6 7 8 6 O 0.000000 7 O 3.522128 0.000000 8 H 4.297328 0.968194 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 -0.515583 0.517610 0.000119 2 1 0 -0.470564 1.169629 0.887817 3 1 0 -0.470481 1.169970 -0.887311 4 6 0 0.724267 -0.361505 0.000042 5 1 0 0.508145 -1.452450 0.000395 6 8 0 1.850623 0.077872 -0.000112 7 8 0 -1.647465 -0.332943 -0.000065 8 1 0 -2.444460 0.216784 -0.000454 --------------------------------------------------------------------- Rotational constants (GHZ): 38.5873849 4.3599714 4.0162153 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.974311365158 0.978140319914 0.000225546612 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 -0.974311365158 0.978140319914 0.000225546612 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 -0.974311365158 0.978140319914 0.000225546612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.974311365158 0.978140319914 0.000225546612 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.889236684703 2.210278144102 1.677731385504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.889236684703 2.210278144102 1.677731385504 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.889080888948 2.210922343280 -1.676774043357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.889080888948 2.210922343280 -1.676774043357 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 1.368666023548 -0.683145085632 0.000078939719 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 10 SP 3 bf 21 - 24 1.368666023548 -0.683145085632 0.000078939719 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 11 SP 1 bf 25 - 28 1.368666023548 -0.683145085632 0.000078939719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 1.368666023548 -0.683145085632 0.000078939719 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.960254646096 -2.744732514872 0.000746674217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.960254646096 -2.744732514872 0.000746674217 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 15 S 6 bf 37 - 37 3.497169983334 0.147157537513 -0.000212129659 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 16 SP 3 bf 38 - 41 3.497169983334 0.147157537513 -0.000212129659 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 17 SP 1 bf 42 - 45 3.497169983334 0.147157537513 -0.000212129659 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 18 D 1 bf 46 - 51 3.497169983334 0.147157537513 -0.000212129659 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -3.113258153171 -0.629170375565 -0.000122070009 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 20 SP 3 bf 53 - 56 -3.113258153171 -0.629170375565 -0.000122070009 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 21 SP 1 bf 57 - 60 -3.113258153171 -0.629170375565 -0.000122070009 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -3.113258153171 -0.629170375565 -0.000122070009 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.619359664082 0.409663326219 -0.000857336998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.619359664082 0.409663326219 -0.000857336998 0.1612777588D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5769492088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) 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) 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= 3442409. 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) = -229.029276118 A.U. after 13 cycles Convg = 0.8091D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3184222. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 137 with in-core refinement. Isotropic polarizability for W= 0.000000 26.66 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16435 -19.15509 -10.28207 -10.25196 -1.05399 Alpha occ. eigenvalues -- -1.03584 -0.73550 -0.58909 -0.52747 -0.47734 Alpha occ. eigenvalues -- -0.46635 -0.43320 -0.37762 -0.36663 -0.28812 Alpha occ. eigenvalues -- -0.25917 Alpha virt. eigenvalues -- -0.02960 0.05815 0.11920 0.13546 0.16960 Alpha virt. eigenvalues -- 0.20068 0.26357 0.28559 0.52831 0.53173 Alpha virt. eigenvalues -- 0.56420 0.66119 0.67080 0.70781 0.71406 Alpha virt. eigenvalues -- 0.81211 0.81715 0.85069 0.85443 0.91531 Alpha virt. eigenvalues -- 0.96785 0.97815 0.99296 1.07359 1.10778 Alpha virt. eigenvalues -- 1.21102 1.35089 1.51116 1.52159 1.55912 Alpha virt. eigenvalues -- 1.61419 1.71440 1.76486 1.78491 1.82518 Alpha virt. eigenvalues -- 1.98528 2.00421 2.07931 2.09697 2.20605 Alpha virt. eigenvalues -- 2.31874 2.36685 2.44816 2.59916 2.62403 Alpha virt. eigenvalues -- 2.69645 2.92997 2.97626 3.66422 3.91680 Alpha virt. eigenvalues -- 4.08918 4.37921 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16435 -19.15509 -10.28207 -10.25196 -1.05399 1 1 C 1S 0.00001 0.00000 0.00369 0.99299 -0.04199 2 2S 0.00029 0.00000 0.00007 0.04951 0.07859 3 2PX -0.00023 -0.00001 -0.00019 -0.00043 -0.00483 4 2PY -0.00027 -0.00004 0.00026 -0.00039 -0.02945 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00195 0.00022 0.00297 -0.01712 0.03213 7 3PX 0.00029 0.00027 0.00093 -0.00160 0.00824 8 3PY 0.00085 0.00008 -0.00150 0.00085 0.00868 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 -0.00001 -0.00043 -0.00892 0.00888 11 4YY 0.00012 0.00005 -0.00030 -0.00895 0.00064 12 4ZZ 0.00002 0.00001 -0.00015 -0.00895 -0.00327 13 4XY 0.00015 0.00000 0.00017 0.00019 0.00153 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 H 1S 0.00007 0.00000 -0.00012 0.00000 0.01452 17 2S -0.00003 0.00001 0.00037 0.00274 -0.00046 18 3 H 1S 0.00007 0.00000 -0.00012 0.00000 0.01452 19 2S -0.00003 0.00001 0.00037 0.00274 -0.00046 20 4 C 1S 0.00001 0.00001 0.99282 -0.00394 -0.11452 21 2S 0.00012 0.00051 0.04881 -0.00055 0.22140 22 2PX -0.00002 -0.00007 0.00086 0.00006 0.14923 23 2PY 0.00005 0.00001 0.00045 -0.00011 0.06892 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 25 3S 0.00131 -0.00336 -0.00864 0.00517 0.08317 26 3PX 0.00050 -0.00258 0.00323 -0.00236 -0.02502 27 3PY 0.00037 -0.00150 0.00070 0.00180 -0.01615 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 29 4XX -0.00005 -0.00083 -0.00851 -0.00031 0.01786 30 4YY -0.00001 -0.00015 -0.00937 -0.00014 -0.01067 31 4ZZ 0.00001 -0.00002 -0.00972 -0.00017 -0.01892 32 4XY 0.00000 -0.00036 0.00045 0.00014 0.01538 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00011 -0.00003 -0.00024 -0.00017 0.02674 36 2S -0.00026 -0.00046 0.00234 0.00025 -0.01247 37 6 O 1S -0.00005 0.99276 -0.00016 -0.00003 -0.18022 38 2S 0.00026 0.02571 0.00037 -0.00013 0.39480 39 2PX -0.00004 -0.00113 0.00007 0.00001 -0.14345 40 2PY -0.00001 -0.00042 0.00000 0.00000 -0.05304 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 42 3S -0.00151 0.01381 -0.00285 0.00030 0.35789 43 3PX 0.00045 -0.00158 0.00183 0.00004 -0.04614 44 3PY 0.00010 -0.00053 0.00088 -0.00031 -0.01557 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4XX 0.00013 -0.00759 -0.00029 -0.00002 0.00778 47 4YY 0.00020 -0.00805 0.00015 0.00001 -0.00709 48 4ZZ 0.00018 -0.00814 0.00039 -0.00019 -0.00478 49 4XY -0.00001 0.00022 -0.00026 0.00003 0.00716 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 O 1S 0.99279 0.00014 -0.00001 -0.00013 -0.06909 53 2S 0.02603 0.00013 -0.00008 -0.00027 0.15459 54 2PX -0.00015 0.00007 -0.00008 -0.00011 0.00694 55 2PY 0.00104 -0.00003 0.00003 -0.00008 0.03917 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 57 3S 0.01132 -0.00044 -0.00016 0.00262 0.14475 58 3PX 0.00051 -0.00041 0.00035 0.00031 -0.00105 59 3PY 0.00002 0.00016 -0.00022 0.00007 0.02223 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00798 0.00001 0.00008 -0.00061 0.00565 62 4YY -0.00803 0.00014 -0.00005 -0.00042 0.00420 63 4ZZ -0.00794 0.00012 -0.00011 -0.00006 -0.00291 64 4XY -0.00002 -0.00001 -0.00001 -0.00040 -0.00100 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00045 -0.00008 0.00011 -0.00004 0.04070 68 2S -0.00108 -0.00005 0.00017 0.00019 -0.00076 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.03584 -0.73550 -0.58909 -0.52747 -0.47734 1 1 C 1S -0.06549 -0.15891 0.07636 -0.00318 -0.00001 2 2S 0.12651 0.32039 -0.15563 0.01018 0.00003 3 2PX -0.08937 0.09594 0.06066 -0.19560 -0.00013 4 2PY -0.05352 -0.01363 -0.20093 -0.19779 0.00016 5 2PZ -0.00001 0.00002 0.00001 0.00006 0.40335 6 3S 0.03610 0.27986 -0.17669 -0.00007 0.00004 7 3PX -0.01386 0.02497 0.02022 -0.04703 -0.00007 8 3PY 0.01041 0.01014 -0.07434 -0.07341 0.00007 9 3PZ 0.00000 0.00001 0.00000 0.00003 0.17342 10 4XX 0.00775 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0.00000 -0.00006 39 2PX -0.00109 0.00572 0.00000 0.00000 -0.00001 40 2PY -0.00012 0.00194 0.00000 0.00000 -0.00042 41 2PZ 0.00000 0.00000 0.00478 0.00064 0.00000 42 3S -0.00093 0.00155 0.00000 0.00000 -0.00022 43 3PX -0.00285 0.00126 0.00000 0.00000 0.00097 44 3PY -0.00022 0.00428 0.00000 0.00000 -0.00891 45 3PZ 0.00000 0.00000 0.00431 0.00055 0.00000 46 4XX -0.00021 0.00031 0.00000 0.00000 -0.00003 47 4YY 0.00001 0.00005 0.00000 0.00000 0.00001 48 4ZZ 0.00003 -0.00005 0.00000 0.00000 0.00000 49 4XY -0.00006 0.00008 0.00000 0.00000 0.00003 50 4XZ 0.00000 0.00000 0.00054 0.00011 0.00000 51 4YZ 0.00000 0.00000 0.00011 -0.00001 0.00000 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00001 -0.00001 0.00000 0.00000 0.00008 58 3PX -0.00001 -0.00001 0.00000 0.00000 0.00019 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00001 60 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00001 0.00000 0.00000 0.00001 36 37 38 39 40 36 2S 0.20374 37 6 O 1S 0.00003 2.07870 38 2S -0.00113 -0.04273 0.51090 39 2PX 0.00048 0.00000 0.00000 0.64471 40 2PY -0.01109 0.00000 0.00000 0.00000 0.80696 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00743 -0.04014 0.43980 0.00000 0.00000 43 3PX 0.00661 0.00000 0.00000 0.17408 0.00000 44 3PY -0.04226 0.00000 0.00000 0.00000 0.26618 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00039 -0.00035 -0.00542 0.00000 0.00000 47 4YY -0.00039 -0.00037 -0.00573 0.00000 0.00000 48 4ZZ -0.00011 -0.00047 -0.00265 0.00000 0.00000 49 4XY -0.00027 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 53 2S 0.00019 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00007 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00054 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00751 0.00000 0.00000 0.00001 0.00000 58 3PX 0.00354 0.00000 0.00000 0.00002 0.00000 59 3PY 0.00231 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00041 0.00000 0.00000 0.00000 0.00000 62 4YY -0.00013 0.00000 0.00000 0.00000 0.00000 63 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 64 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 68 2S -0.00056 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.53843 42 3S 0.00000 0.75539 43 3PX 0.00000 0.00000 0.19416 44 3PY 0.00000 0.00000 0.00000 0.35512 45 3PZ 0.16947 0.00000 0.00000 0.00000 0.21233 46 4XX 0.00000 -0.01746 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.01040 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00357 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00001 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00014 0.00057 -0.00007 0.00000 58 3PX 0.00000 0.00014 0.00068 -0.00012 0.00000 59 3PY 0.00000 -0.00004 -0.00002 0.00004 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 -0.00010 0.00000 0.00000 46 47 48 49 50 46 4XX 0.00321 47 4YY -0.00003 0.00111 48 4ZZ -0.00002 0.00013 0.00027 49 4XY 0.00000 0.00000 0.00000 0.00150 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00195 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4YZ 0.00027 52 7 O 1S 0.00000 2.07464 53 2S 0.00000 -0.04100 0.50157 54 2PX 0.00000 0.00000 0.00000 0.52840 55 2PY 0.00000 0.00000 0.00000 0.00000 0.65404 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.04009 0.43354 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.13764 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.21151 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 -0.00073 0.00721 0.00000 0.00000 62 4YY 0.00000 -0.00041 -0.00386 0.00000 0.00000 63 4ZZ 0.00000 -0.00038 -0.00568 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 -0.00109 0.01933 0.05910 0.03061 68 2S 0.00000 0.00103 -0.01303 0.01766 0.00886 56 57 58 59 60 56 2PZ 0.84127 57 3S 0.00000 0.75441 58 3PX 0.00000 0.00000 0.14541 59 3PY 0.00000 0.00000 0.00000 0.27390 60 3PZ 0.31780 0.00000 0.00000 0.00000 0.47980 61 4XX 0.00000 0.00719 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01829 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00751 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00127 0.06225 0.03988 0.00000 68 2S 0.00000 -0.05946 0.03009 0.01901 0.00000 61 62 63 64 65 61 4XX 0.00121 62 4YY 0.00008 0.00417 63 4ZZ -0.00004 -0.00002 0.00043 64 4XY 0.00000 0.00000 0.00000 0.00237 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00375 0.00439 -0.00056 0.00594 0.00000 68 2S 0.00161 0.00350 -0.00007 0.00057 0.00000 66 67 68 66 4YZ 0.00178 67 8 H 1S 0.00000 0.19722 68 2S 0.00000 0.06295 0.05981 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.69180 3 2PX 0.62932 4 2PY 0.69077 5 2PZ 0.74401 6 3S 0.53634 7 3PX 0.18997 8 3PY 0.24508 9 3PZ 0.33451 10 4XX 0.00136 11 4YY 0.00016 12 4ZZ 0.00558 13 4XY 0.01819 14 4XZ 0.00820 15 4YZ 0.01696 16 2 H 1S 0.52872 17 2S 0.30927 18 3 H 1S 0.52872 19 2S 0.30927 20 4 C 1S 1.99201 21 2S 0.73965 22 2PX 0.74562 23 2PY 0.75365 24 2PZ 0.44823 25 3S 0.47841 26 3PX 0.07138 27 3PY 0.20663 28 3PZ 0.27525 29 4XX 0.01626 30 4YY 0.01211 31 4ZZ -0.02696 32 4XY 0.03078 33 4XZ 0.01354 34 4YZ 0.00261 35 5 H 1S 0.52974 36 2S 0.33749 37 6 O 1S 1.99262 38 2S 0.91454 39 2PX 0.96538 40 2PY 1.11949 41 2PZ 0.77770 42 3S 1.01263 43 3PX 0.45243 44 3PY 0.63362 45 3PZ 0.51370 46 4XX -0.00042 47 4YY -0.01249 48 4ZZ -0.00678 49 4XY 0.00746 50 4XZ 0.00984 51 4YZ 0.00144 52 7 O 1S 1.99244 53 2S 0.89863 54 2PX 0.80850 55 2PY 0.95431 56 2PZ 1.16259 57 3S 0.98462 58 3PX 0.42363 59 3PY 0.59117 60 3PZ 0.77328 61 4XX 0.02297 62 4YY -0.00046 63 4ZZ -0.01387 64 4XY 0.01438 65 4XZ 0.00134 66 4YZ 0.00282 67 8 H 1S 0.47802 68 2S 0.11789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136226 0.348007 0.347998 0.275153 -0.121879 -0.067367 2 H 0.348007 0.594219 -0.043145 -0.029426 0.004949 0.002147 3 H 0.347998 -0.043145 0.594204 -0.029407 0.004953 0.002149 4 C 0.275153 -0.029426 -0.029407 4.664378 0.351745 0.547099 5 H -0.121879 0.004949 0.004953 0.351745 0.664072 -0.049749 6 O -0.067367 0.002147 0.002149 0.547099 -0.049749 7.945630 7 O 0.203509 -0.034822 -0.034807 -0.024773 0.013733 0.001389 8 H -0.017474 -0.003941 -0.003952 0.004399 -0.000601 -0.000115 7 8 1 C 0.203509 -0.017474 2 H -0.034822 -0.003941 3 H -0.034807 -0.003952 4 C -0.024773 0.004399 5 H 0.013733 -0.000601 6 O 0.001389 -0.000115 7 O 8.257460 0.234665 8 H 0.234665 0.382931 Mulliken atomic charges: 1 1 C -0.104175 2 H 0.162011 3 H 0.162006 4 C 0.240832 5 H 0.132777 6 O -0.381184 7 O -0.616354 8 H 0.404087 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219842 2 H 0.000000 3 H 0.000000 4 C 0.373609 5 H 0.000000 6 O -0.381184 7 O -0.212267 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.359197 2 H -0.058958 3 H -0.058932 4 C 0.719574 5 H -0.058531 6 O -0.600034 7 O -0.563706 8 H 0.261390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.241308 2 H 0.000000 3 H 0.000000 4 C 0.661043 5 H 0.000000 6 O -0.600034 7 O -0.302316 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.7990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7574 Y= 1.1314 Z= -0.0001 Tot= 2.9805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3494 YY= -22.6698 ZZ= -22.8096 XY= -3.8719 XZ= 0.0023 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7398 YY= 0.9398 ZZ= 0.8000 XY= -3.8719 XZ= 0.0023 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6767 YYY= -0.7325 ZZZ= -0.0006 XYY= 0.2286 XXY= 4.8509 XXZ= -0.0046 XZZ= 0.5601 YZZ= 0.7475 YYZ= -0.0001 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.4464 YYYY= -56.8368 ZZZZ= -25.7347 XXXY= -9.9080 XXXZ= 0.0160 YYYX= 0.0458 YYYZ= -0.0013 ZZZX= 0.0005 ZZZY= 0.0004 XXYY= -54.5236 XXZZ= -48.2704 YYZZ= -13.2939 XXYZ= -0.0010 YYXZ= 0.0007 ZZXY= -0.1236 N-N= 1.155769492088D+02 E-N=-7.681957357706D+02 KE= 2.270478008908D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16435 29.02887 2 (A)--O -19.15509 29.02884 3 (A)--O -10.28207 15.88315 4 (A)--O -10.25196 15.88531 5 (A)--O -1.05399 2.62649 6 (A)--O -1.03584 2.57034 7 (A)--O -0.73550 1.72677 8 (A)--O -0.58909 1.43165 9 (A)--O -0.52747 1.96583 10 (A)--O -0.47734 1.12956 11 (A)--O -0.46635 1.50868 12 (A)--O -0.43320 2.33498 13 (A)--O -0.37762 1.88100 14 (A)--O -0.36663 2.15393 15 (A)--O -0.28812 2.18018 16 (A)--O -0.25917 2.18830 17 (A)--V -0.02960 1.83033 18 (A)--V 0.05815 1.22666 19 (A)--V 0.11920 1.13212 20 (A)--V 0.13546 1.35468 21 (A)--V 0.16960 1.15244 22 (A)--V 0.20068 1.78540 23 (A)--V 0.26357 2.00067 24 (A)--V 0.28559 1.76116 25 (A)--V 0.52831 2.19566 26 (A)--V 0.53173 2.05026 27 (A)--V 0.56420 2.26546 28 (A)--V 0.66119 2.86920 29 (A)--V 0.67080 2.07273 30 (A)--V 0.70781 2.96234 31 (A)--V 0.71406 1.86062 32 (A)--V 0.81211 2.92742 33 (A)--V 0.81715 2.53721 34 (A)--V 0.85069 2.45239 35 (A)--V 0.85443 2.90136 36 (A)--V 0.91531 2.53085 37 (A)--V 0.96785 2.85794 38 (A)--V 0.97815 3.34205 39 (A)--V 0.99296 3.37237 40 (A)--V 1.07359 2.99612 41 (A)--V 1.10778 2.44333 42 (A)--V 1.21102 2.98162 43 (A)--V 1.35089 2.48660 44 (A)--V 1.51116 2.75500 45 (A)--V 1.52159 2.81268 46 (A)--V 1.55912 2.72773 47 (A)--V 1.61419 2.81276 48 (A)--V 1.71440 2.79609 49 (A)--V 1.76486 2.86445 50 (A)--V 1.78491 3.17128 51 (A)--V 1.82518 3.05542 52 (A)--V 1.98528 3.46236 53 (A)--V 2.00421 3.24418 54 (A)--V 2.07931 3.84397 55 (A)--V 2.09697 3.56401 56 (A)--V 2.20605 3.49150 57 (A)--V 2.31874 4.12349 58 (A)--V 2.36685 3.63811 59 (A)--V 2.44816 3.81574 60 (A)--V 2.59916 3.86307 61 (A)--V 2.62403 4.20204 62 (A)--V 2.69645 4.40793 63 (A)--V 2.92997 4.72702 64 (A)--V 2.97626 4.94378 65 (A)--V 3.66422 10.19122 66 (A)--V 3.91680 10.52156 67 (A)--V 4.08918 10.24058 68 (A)--V 4.37921 10.24557 Total kinetic energy from orbitals= 2.270478008908D+02 Exact polarizability: 34.052 0.723 27.276 0.000 -0.002 18.661 Approx polarizability: 48.612 4.897 37.133 -0.001 -0.002 25.293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028334 0.000323550 0.000013591 2 1 0.000055316 -0.000055749 0.000033251 3 1 0.000051471 -0.000054331 0.000039862 4 6 -0.000426539 0.000225744 -0.000270752 5 1 0.000150715 -0.000074881 0.000095650 6 8 0.000138657 -0.000012130 0.000087749 7 8 -0.000008100 -0.000218540 -0.000009114 8 1 0.000010146 -0.000133662 0.000009763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426539 RMS 0.000152323 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000028( 1) 0.000324( 9) 0.000014( 17) 2 H 0.000055( 2) -0.000056( 10) 0.000033( 18) 3 H 0.000051( 3) -0.000054( 11) 0.000040( 19) 4 C -0.000427( 4) 0.000226( 12) -0.000271( 20) 5 H 0.000151( 5) -0.000075( 13) 0.000096( 21) 6 O 0.000139( 6) -0.000012( 14) 0.000088( 22) 7 O -0.000008( 7) -0.000219( 15) -0.000009( 23) 8 H 0.000010( 8) -0.000134( 16) 0.000010( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000426539 RMS 0.000152323 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5769492088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 115.5769492088 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= 3442363. SCF Done: E(RB+HF-LYP) = -229.031386951 A.U. after 9 cycles Convg = 0.8902D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16039 -19.15759 -10.28409 -10.25080 -1.05611 Alpha occ. eigenvalues -- -1.03270 -0.73458 -0.58967 -0.52502 -0.47629 Alpha occ. eigenvalues -- -0.46684 -0.43568 -0.37971 -0.36363 -0.28482 Alpha occ. eigenvalues -- -0.26151 Alpha virt. eigenvalues -- -0.03155 0.06386 0.12068 0.13519 0.17061 Alpha virt. eigenvalues -- 0.20261 0.26374 0.28384 0.52955 0.53011 Alpha virt. eigenvalues -- 0.56547 0.65912 0.67206 0.70625 0.71516 Alpha virt. eigenvalues -- 0.81366 0.81833 0.84870 0.85323 0.91561 Alpha virt. eigenvalues -- 0.97316 0.98052 0.99048 1.06994 1.10854 Alpha virt. eigenvalues -- 1.21294 1.35173 1.50864 1.52259 1.56111 Alpha virt. eigenvalues -- 1.61315 1.71759 1.76330 1.78280 1.82433 Alpha virt. eigenvalues -- 1.98606 2.00458 2.08017 2.09655 2.20593 Alpha virt. eigenvalues -- 2.31779 2.36877 2.45169 2.59696 2.62430 Alpha virt. eigenvalues -- 2.69744 2.92871 2.97399 3.66644 3.91523 Alpha virt. eigenvalues -- 4.08846 4.37949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123240 0.347819 0.347810 0.280270 -0.119191 -0.066921 2 H 0.347819 0.595122 -0.043360 -0.030085 0.004935 0.002155 3 H 0.347810 -0.043360 0.595108 -0.030065 0.004939 0.002158 4 C 0.280270 -0.030085 -0.030065 4.665536 0.351076 0.544565 5 H -0.119191 0.004935 0.004939 0.351076 0.661419 -0.050107 6 O -0.066921 0.002155 0.002158 0.544565 -0.050107 7.956665 7 O 0.205993 -0.034788 -0.034773 -0.025631 0.013678 0.001411 8 H -0.016968 -0.003876 -0.003887 0.004376 -0.000583 -0.000114 7 8 1 C 0.205993 -0.016968 2 H -0.034788 -0.003876 3 H -0.034773 -0.003887 4 C -0.025631 0.004376 5 H 0.013678 -0.000583 6 O 0.001411 -0.000114 7 O 8.253260 0.235953 8 H 0.235953 0.376071 Mulliken atomic charges: 1 1 C -0.102052 2 H 0.162077 3 H 0.162071 4 C 0.239958 5 H 0.133834 6 O -0.389813 7 O -0.615102 8 H 0.409028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.222095 2 H 0.000000 3 H 0.000000 4 C 0.373791 5 H 0.000000 6 O -0.389813 7 O -0.206074 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.358258 2 H -0.058792 3 H -0.058767 4 C 0.723505 5 H -0.057871 6 O -0.612334 7 O -0.563233 8 H 0.269234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.240700 2 H 0.000000 3 H 0.000000 4 C 0.665634 5 H 0.000000 6 O -0.612334 7 O -0.294000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.7832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9209 Y= 1.1279 Z= -0.0001 Tot= 3.1311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3462 YY= -22.6558 ZZ= -22.8055 XY= -3.8925 XZ= 0.0024 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7437 YY= 0.9467 ZZ= 0.7970 XY= -3.8925 XZ= 0.0024 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6475 YYY= -0.7397 ZZZ= -0.0006 XYY= 0.1331 XXY= 4.8668 XXZ= -0.0046 XZZ= 0.4996 YZZ= 0.7444 YYZ= -0.0001 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1572 YYYY= -56.7867 ZZZZ= -25.7274 XXXY= -9.9801 XXXZ= 0.0163 YYYX= 0.0187 YYYZ= -0.0013 ZZZX= 0.0006 ZZZY= 0.0004 XXYY= -54.4871 XXZZ= -48.2732 YYZZ= -13.2859 XXYZ= -0.0010 YYXZ= 0.0007 ZZXY= -0.1371 N-N= 1.155769492088D+02 E-N=-7.682079331093D+02 KE= 2.270473686570D+02 Exact polarizability: 34.012 0.734 27.288 0.000 -0.002 18.665 Approx polarizability: 48.498 4.885 37.156 -0.001 -0.002 25.306 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285976 -0.001013819 -0.000005681 2 1 0.000162844 0.000182780 0.000029320 3 1 0.000161332 0.000183471 -0.000031219 4 6 -0.002310315 -0.000393205 0.000025811 5 1 0.000084455 0.000190625 -0.000009085 6 8 0.001861476 0.000439098 -0.000008656 7 8 0.001633575 0.000582116 -0.000002677 8 1 -0.000307392 -0.000171067 0.000002186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310315 RMS 0.000793951 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5769492088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 115.5769492088 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= 3442363. SCF Done: E(RB+HF-LYP) = -229.027286894 A.U. after 9 cycles Convg = 0.8518D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16834 -19.15261 -10.28004 -10.25313 -1.05244 Alpha occ. eigenvalues -- -1.03844 -0.73647 -0.58858 -0.52998 -0.47847 Alpha occ. eigenvalues -- -0.46591 -0.43063 -0.37554 -0.36960 -0.29139 Alpha occ. eigenvalues -- -0.25683 Alpha virt. eigenvalues -- -0.02765 0.05224 0.11775 0.13570 0.16858 Alpha virt. eigenvalues -- 0.19888 0.26336 0.28740 0.52705 0.53333 Alpha virt. eigenvalues -- 0.56291 0.66322 0.66954 0.70933 0.71294 Alpha virt. eigenvalues -- 0.80997 0.81597 0.85198 0.85688 0.91514 Alpha virt. eigenvalues -- 0.96253 0.97490 0.99632 1.07703 1.10722 Alpha virt. eigenvalues -- 1.20910 1.35004 1.51367 1.52050 1.55715 Alpha virt. eigenvalues -- 1.61527 1.71107 1.76652 1.78698 1.82605 Alpha virt. eigenvalues -- 1.98444 2.00381 2.07844 2.09745 2.20619 Alpha virt. eigenvalues -- 2.31965 2.36493 2.44466 2.60137 2.62377 Alpha virt. eigenvalues -- 2.69542 2.93114 2.97868 3.66190 3.91844 Alpha virt. eigenvalues -- 4.08989 4.37894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149704 0.348169 0.348159 0.269753 -0.124599 -0.067805 2 H 0.348169 0.593328 -0.042937 -0.028762 0.004964 0.002137 3 H 0.348159 -0.042937 0.593313 -0.028742 0.004968 0.002139 4 C 0.269753 -0.028762 -0.028742 4.663643 0.352416 0.549512 5 H -0.124599 0.004964 0.004968 0.352416 0.666748 -0.049392 6 O -0.067805 0.002137 0.002139 0.549512 -0.049392 7.934690 7 O 0.200946 -0.034854 -0.034840 -0.023908 0.013795 0.001368 8 H -0.017991 -0.004006 -0.004017 0.004419 -0.000620 -0.000116 7 8 1 C 0.200946 -0.017991 2 H -0.034854 -0.004006 3 H -0.034840 -0.004017 4 C -0.023908 0.004419 5 H 0.013795 -0.000620 6 O 0.001368 -0.000116 7 O 8.261734 0.233288 8 H 0.233288 0.389953 Mulliken atomic charges: 1 1 C -0.106336 2 H 0.161962 3 H 0.161957 4 C 0.241669 5 H 0.131720 6 O -0.372533 7 O -0.617529 8 H 0.399090 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.217583 2 H 0.000000 3 H 0.000000 4 C 0.373390 5 H 0.000000 6 O -0.372533 7 O -0.218439 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.359888 2 H -0.059066 3 H -0.059039 4 C 0.715640 5 H -0.059152 6 O -0.587721 7 O -0.563949 8 H 0.253399 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.241783 2 H 0.000000 3 H 0.000000 4 C 0.656488 5 H 0.000000 6 O -0.587721 7 O -0.310549 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.8159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5937 Y= 1.1348 Z= -0.0001 Tot= 2.8311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3538 YY= -22.6839 ZZ= -22.8137 XY= -3.8509 XZ= 0.0023 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7367 YY= 0.9332 ZZ= 0.8034 XY= -3.8509 XZ= 0.0023 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.7018 YYY= -0.7253 ZZZ= -0.0006 XYY= 0.3242 XXY= 4.8340 XXZ= -0.0045 XZZ= 0.6207 YZZ= 0.7508 YYZ= -0.0001 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.7523 YYYY= -56.8878 ZZZZ= -25.7424 XXXY= -9.8333 XXXZ= 0.0158 YYYX= 0.0734 YYYZ= -0.0013 ZZZX= 0.0005 ZZZY= 0.0004 XXYY= -54.5613 XXZZ= -48.2685 YYZZ= -13.3021 XXYZ= -0.0010 YYXZ= 0.0007 ZZXY= -0.1099 N-N= 1.155769492088D+02 E-N=-7.681834312303D+02 KE= 2.270482498855D+02 Exact polarizability: 34.100 0.710 27.265 0.000 -0.002 18.655 Approx polarizability: 48.736 4.905 37.114 -0.001 -0.002 25.281 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635553 0.001060726 -0.000004951 2 1 -0.000054268 -0.000049117 -0.000035052 3 1 -0.000055627 -0.000048522 0.000032865 4 6 0.001871876 -0.000631074 0.000025304 5 1 0.000052629 0.000167188 -0.000009007 6 8 -0.001802029 -0.000105911 -0.000008408 7 8 -0.001190348 -0.000612584 -0.000002788 8 1 0.000542214 0.000219295 0.000002036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871876 RMS 0.000672951 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5769492088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 115.5769492088 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= 3442363. SCF Done: E(RB+HF-LYP) = -229.028483611 A.U. after 9 cycles Convg = 0.4486D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16467 -19.15473 -10.28145 -10.25337 -1.05377 Alpha occ. eigenvalues -- -1.03615 -0.73623 -0.58894 -0.52791 -0.47860 Alpha occ. eigenvalues -- -0.46623 -0.43304 -0.37747 -0.36678 -0.28864 Alpha occ. eigenvalues -- -0.25878 Alpha virt. eigenvalues -- -0.02934 0.05668 0.11641 0.13769 0.16652 Alpha virt. eigenvalues -- 0.20098 0.26325 0.28596 0.52684 0.53253 Alpha virt. eigenvalues -- 0.56256 0.66196 0.67036 0.70731 0.71465 Alpha virt. eigenvalues -- 0.81284 0.81447 0.85102 0.85549 0.91346 Alpha virt. eigenvalues -- 0.96827 0.97844 0.99299 1.07360 1.10730 Alpha virt. eigenvalues -- 1.21137 1.35060 1.51154 1.52157 1.55858 Alpha virt. eigenvalues -- 1.61455 1.71448 1.76485 1.78517 1.82480 Alpha virt. eigenvalues -- 1.98454 2.00401 2.07898 2.09693 2.20545 Alpha virt. eigenvalues -- 2.31898 2.36615 2.44789 2.59931 2.62367 Alpha virt. eigenvalues -- 2.69649 2.92996 2.97623 3.66433 3.91698 Alpha virt. eigenvalues -- 4.08923 4.37849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139957 0.345963 0.345952 0.271533 -0.120592 -0.067426 2 H 0.345963 0.603474 -0.044591 -0.029386 0.004901 0.002291 3 H 0.345952 -0.044591 0.603463 -0.029366 0.004905 0.002294 4 C 0.271533 -0.029386 -0.029366 4.665070 0.356192 0.545704 5 H -0.120592 0.004901 0.004905 0.356192 0.648161 -0.048895 6 O -0.067426 0.002291 0.002294 0.545704 -0.048895 7.948913 7 O 0.204482 -0.034898 -0.034883 -0.024602 0.013422 0.001390 8 H -0.017192 -0.004020 -0.004031 0.004424 -0.000574 -0.000116 7 8 1 C 0.204482 -0.017192 2 H -0.034898 -0.004020 3 H -0.034883 -0.004031 4 C -0.024602 0.004424 5 H 0.013422 -0.000574 6 O 0.001390 -0.000116 7 O 8.252233 0.233821 8 H 0.233821 0.385321 Mulliken atomic charges: 1 1 C -0.102678 2 H 0.156265 3 H 0.156257 4 C 0.240431 5 H 0.142479 6 O -0.384156 7 O -0.610965 8 H 0.402367 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.209844 2 H 0.000000 3 H 0.000000 4 C 0.382910 5 H 0.000000 6 O -0.384156 7 O -0.208597 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.363700 2 H -0.064851 3 H -0.064826 4 C 0.716444 5 H -0.049483 6 O -0.601369 7 O -0.558688 8 H 0.259073 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.234023 2 H 0.000000 3 H 0.000000 4 C 0.666961 5 H 0.000000 6 O -0.601369 7 O -0.299615 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.8250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7609 Y= 1.0005 Z= -0.0001 Tot= 2.9366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3660 YY= -22.6602 ZZ= -22.8375 XY= -3.8565 XZ= 0.0023 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7448 YY= 0.9611 ZZ= 0.7837 XY= -3.8565 XZ= 0.0023 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7212 YYY= -1.1235 ZZZ= -0.0006 XYY= 0.2896 XXY= 4.6730 XXZ= -0.0046 XZZ= 0.5764 YZZ= 0.6507 YYZ= -0.0001 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.6596 YYYY= -56.7147 ZZZZ= -25.8337 XXXY= -9.8389 XXXZ= 0.0160 YYYX= 0.0511 YYYZ= -0.0014 ZZZX= 0.0006 ZZZY= 0.0004 XXYY= -54.5094 XXZZ= -48.2892 YYZZ= -13.3700 XXYZ= -0.0010 YYXZ= 0.0007 ZZXY= -0.0962 N-N= 1.155769492088D+02 E-N=-7.681893487602D+02 KE= 2.270487912926D+02 Exact polarizability: 34.066 0.734 27.214 0.000 -0.002 18.724 Approx polarizability: 48.585 4.896 37.057 -0.001 -0.002 25.372 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026495 -0.000266725 -0.000005377 2 1 0.000086143 0.000140270 0.000194456 3 1 0.000084752 0.000141020 -0.000196522 4 6 -0.000165922 -0.002159998 0.000025873 5 1 0.000135863 0.000614447 -0.000009236 6 8 0.000104098 0.001116197 -0.000008631 7 8 0.000769161 0.000749407 -0.000002612 8 1 0.000012399 -0.000334617 0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159998 RMS 0.000607848 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5769492088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 115.5769492088 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= 3442363. SCF Done: E(RB+HF-LYP) = -229.030166028 A.U. after 9 cycles Convg = 0.4977D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16406 -19.15548 -10.28269 -10.25057 -1.05425 Alpha occ. eigenvalues -- -1.03554 -0.73481 -0.58929 -0.52704 -0.47612 Alpha occ. eigenvalues -- -0.46647 -0.43337 -0.37778 -0.36649 -0.28761 Alpha occ. eigenvalues -- -0.25958 Alpha virt. eigenvalues -- -0.02988 0.05958 0.12158 0.13347 0.17267 Alpha virt. eigenvalues -- 0.20050 0.26385 0.28526 0.52976 0.53091 Alpha virt. eigenvalues -- 0.56583 0.66041 0.67123 0.70829 0.71346 Alpha virt. eigenvalues -- 0.81132 0.81983 0.84969 0.85400 0.91723 Alpha virt. eigenvalues -- 0.96744 0.97786 0.99292 1.07357 1.10825 Alpha virt. eigenvalues -- 1.21068 1.35116 1.51077 1.52158 1.55967 Alpha virt. eigenvalues -- 1.61382 1.71430 1.76486 1.78463 1.82554 Alpha virt. eigenvalues -- 1.98601 2.00440 2.07962 2.09701 2.20664 Alpha virt. eigenvalues -- 2.31848 2.36754 2.44842 2.59900 2.62438 Alpha virt. eigenvalues -- 2.69640 2.92997 2.97629 3.66409 3.91660 Alpha virt. eigenvalues -- 4.08911 4.37992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132876 0.349939 0.349930 0.278651 -0.123165 -0.067322 2 H 0.349939 0.585112 -0.041723 -0.029460 0.004998 0.002005 3 H 0.349930 -0.041723 0.585094 -0.029441 0.005001 0.002008 4 C 0.278651 -0.029460 -0.029441 4.664042 0.346966 0.548511 5 H -0.123165 0.004998 0.005001 0.346966 0.680445 -0.050623 6 O -0.067322 0.002005 0.002008 0.548511 -0.050623 7.942329 7 O 0.202477 -0.034740 -0.034725 -0.024940 0.014043 0.001389 8 H -0.017746 -0.003863 -0.003874 0.004376 -0.000629 -0.000114 7 8 1 C 0.202477 -0.017746 2 H -0.034740 -0.003863 3 H -0.034725 -0.003874 4 C -0.024940 0.004376 5 H 0.014043 -0.000629 6 O 0.001389 -0.000114 7 O 8.262709 0.235493 8 H 0.235493 0.380548 Mulliken atomic charges: 1 1 C -0.105640 2 H 0.167733 3 H 0.167730 4 C 0.241295 5 H 0.122964 6 O -0.378184 7 O -0.621706 8 H 0.405809 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.229822 2 H 0.000000 3 H 0.000000 4 C 0.364259 5 H 0.000000 6 O -0.378184 7 O -0.215897 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.354602 2 H -0.053059 3 H -0.053031 4 C 0.722786 5 H -0.067687 6 O -0.598675 7 O -0.568654 8 H 0.263718 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.248512 2 H 0.000000 3 H 0.000000 4 C 0.655099 5 H 0.000000 6 O -0.598675 7 O -0.304936 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.7743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7539 Y= 1.2626 Z= -0.0001 Tot= 3.0296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3322 YY= -22.6813 ZZ= -22.7821 XY= -3.8869 XZ= 0.0023 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7336 YY= 0.9172 ZZ= 0.8165 XY= -3.8869 XZ= 0.0023 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6319 YYY= -0.3393 ZZZ= -0.0006 XYY= 0.1671 XXY= 5.0288 XXZ= -0.0046 XZZ= 0.5439 YZZ= 0.8440 YYZ= -0.0002 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.2296 YYYY= -56.9709 ZZZZ= -25.6374 XXXY= -9.9759 XXXZ= 0.0161 YYYX= 0.0426 YYYZ= -0.0013 ZZZX= 0.0005 ZZZY= 0.0005 XXYY= -54.5390 XXZZ= -48.2518 YYZZ= -13.2197 XXYZ= -0.0010 YYXZ= 0.0007 ZZXY= -0.1506 N-N= 1.155769492088D+02 E-N=-7.682017893438D+02 KE= 2.270467807763D+02 Exact polarizability: 34.042 0.712 27.341 0.000 -0.002 18.597 Approx polarizability: 48.644 4.899 37.217 -0.001 -0.002 25.217 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367643 0.000297323 -0.000005249 2 1 0.000023661 0.000007525 -0.000196980 3 1 0.000022179 0.000008070 0.000194955 4 6 -0.000239601 0.001160456 0.000025232 5 1 -0.000001561 -0.000291152 -0.000008849 6 8 -0.000095957 -0.000784731 -0.000008429 7 8 -0.000328196 -0.000772568 -0.000002860 8 1 0.000251832 0.000375077 0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160456 RMS 0.000372206 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5769492088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 115.5769492088 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= 3442363. SCF Done: E(RB+HF-LYP) = -229.029309522 A.U. after 9 cycles Convg = 0.3668D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16436 -19.15510 -10.28207 -10.25197 -1.05400 Alpha occ. eigenvalues -- -1.03584 -0.73551 -0.58910 -0.52748 -0.47735 Alpha occ. eigenvalues -- -0.46635 -0.43320 -0.37763 -0.36663 -0.28812 Alpha occ. eigenvalues -- -0.25918 Alpha virt. eigenvalues -- -0.02960 0.05814 0.11907 0.13545 0.16973 Alpha virt. eigenvalues -- 0.20067 0.26357 0.28559 0.52820 0.53182 Alpha virt. eigenvalues -- 0.56420 0.66118 0.67079 0.70781 0.71407 Alpha virt. eigenvalues -- 0.81210 0.81712 0.85070 0.85443 0.91534 Alpha virt. eigenvalues -- 0.96781 0.97819 0.99296 1.07359 1.10778 Alpha virt. eigenvalues -- 1.21102 1.35088 1.51115 1.52158 1.55912 Alpha virt. eigenvalues -- 1.61418 1.71439 1.76486 1.78490 1.82518 Alpha virt. eigenvalues -- 1.98528 2.00421 2.07931 2.09697 2.20605 Alpha virt. eigenvalues -- 2.31874 2.36685 2.44816 2.59915 2.62403 Alpha virt. eigenvalues -- 2.69645 2.92997 2.97626 3.66422 3.91679 Alpha virt. eigenvalues -- 4.08918 4.37921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136359 0.345452 0.350403 0.275134 -0.121881 -0.067362 2 H 0.345452 0.605276 -0.043141 -0.029886 0.005052 0.002197 3 H 0.350403 -0.043141 0.583344 -0.028949 0.004852 0.002098 4 C 0.275134 -0.029886 -0.028949 4.664435 0.351747 0.547067 5 H -0.121881 0.005052 0.004852 0.351747 0.664072 -0.049751 6 O -0.067362 0.002197 0.002098 0.547067 -0.049751 7.945650 7 O 0.203511 -0.035402 -0.034235 -0.024771 0.013733 0.001389 8 H -0.017472 -0.004006 -0.003887 0.004399 -0.000601 -0.000115 7 8 1 C 0.203511 -0.017472 2 H -0.035402 -0.004006 3 H -0.034235 -0.003887 4 C -0.024771 0.004399 5 H 0.013733 -0.000601 6 O 0.001389 -0.000115 7 O 8.257459 0.234666 8 H 0.234666 0.382925 Mulliken atomic charges: 1 1 C -0.104143 2 H 0.154458 3 H 0.169515 4 C 0.240825 5 H 0.132778 6 O -0.381174 7 O -0.616349 8 H 0.404092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219829 2 H 0.000000 3 H 0.000000 4 C 0.373603 5 H 0.000000 6 O -0.381174 7 O -0.212258 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.359175 2 H -0.065285 3 H -0.052627 4 C 0.719570 5 H -0.058522 6 O -0.600018 7 O -0.563690 8 H 0.261395 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.241264 2 H 0.000000 3 H 0.000000 4 C 0.661049 5 H 0.000000 6 O -0.600018 7 O -0.302294 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.7993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7574 Y= 1.1313 Z= -0.0897 Tot= 2.9818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3492 YY= -22.6701 ZZ= -22.8099 XY= -3.8718 XZ= 0.0096 YZ= -0.0453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7395 YY= 0.9397 ZZ= 0.7998 XY= -3.8718 XZ= 0.0096 YZ= -0.0453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6768 YYY= -0.7332 ZZZ= -0.1535 XYY= 0.2287 XXY= 4.8508 XXZ= -0.1247 XZZ= 0.5603 YZZ= 0.7471 YYZ= -0.1080 XYZ= 0.0256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.4447 YYYY= -56.8382 ZZZZ= -25.7363 XXXY= -9.9078 XXXZ= 0.0006 YYYX= 0.0461 YYYZ= -0.1365 ZZZX= 0.0363 ZZZY= -0.1178 XXYY= -54.5238 XXZZ= -48.2706 YYZZ= -13.2948 XXYZ= -0.0175 YYXZ= 0.0358 ZZXY= -0.1234 N-N= 1.155769492088D+02 E-N=-7.681956305540D+02 KE= 2.270477798309D+02 Exact polarizability: 34.053 0.723 27.276 0.005 0.062 18.661 Approx polarizability: 48.612 4.897 37.134 0.006 0.075 25.294 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327632 0.000013081 -0.000798549 2 1 0.000079580 0.000227759 0.000163672 3 1 0.000027455 -0.000087010 0.000152645 4 6 -0.000209941 -0.000511082 -0.000302632 5 1 0.000069579 0.000179592 -0.000145931 6 8 0.000007716 0.000164410 0.000610977 7 8 0.000219887 -0.000004258 0.001019809 8 1 0.000133357 0.000017509 -0.000699990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019809 RMS 0.000371591 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5769492088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 115.5769492088 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= 3442363. SCF Done: E(RB+HF-LYP) = -229.029309351 A.U. after 9 cycles Convg = 0.3668D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16436 -19.15510 -10.28207 -10.25197 -1.05400 Alpha occ. eigenvalues -- -1.03584 -0.73551 -0.58910 -0.52748 -0.47735 Alpha occ. eigenvalues -- -0.46635 -0.43320 -0.37763 -0.36663 -0.28812 Alpha occ. eigenvalues -- -0.25918 Alpha virt. eigenvalues -- -0.02960 0.05814 0.11908 0.13545 0.16974 Alpha virt. eigenvalues -- 0.20067 0.26357 0.28559 0.52820 0.53182 Alpha virt. eigenvalues -- 0.56420 0.66118 0.67079 0.70781 0.71407 Alpha virt. eigenvalues -- 0.81210 0.81712 0.85070 0.85443 0.91534 Alpha virt. eigenvalues -- 0.96781 0.97818 0.99296 1.07358 1.10778 Alpha virt. eigenvalues -- 1.21102 1.35089 1.51115 1.52159 1.55912 Alpha virt. eigenvalues -- 1.61418 1.71439 1.76486 1.78490 1.82518 Alpha virt. eigenvalues -- 1.98528 2.00421 2.07931 2.09697 2.20605 Alpha virt. eigenvalues -- 2.31874 2.36685 2.44816 2.59915 2.62403 Alpha virt. eigenvalues -- 2.69645 2.92997 2.97626 3.66422 3.91679 Alpha virt. eigenvalues -- 4.08918 4.37921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136358 0.350413 0.345443 0.275133 -0.121879 -0.067363 2 H 0.350413 0.583355 -0.043140 -0.028968 0.004848 0.002096 3 H 0.345443 -0.043140 0.605258 -0.029866 0.005055 0.002200 4 C 0.275133 -0.028968 -0.029866 4.664440 0.351748 0.547066 5 H -0.121879 0.004848 0.005055 0.351748 0.664062 -0.049750 6 O -0.067363 0.002096 0.002200 0.547066 -0.049750 7.945654 7 O 0.203509 -0.034249 -0.035388 -0.024771 0.013732 0.001389 8 H -0.017472 -0.003876 -0.004017 0.004399 -0.000601 -0.000115 7 8 1 C 0.203509 -0.017472 2 H -0.034249 -0.003876 3 H -0.035388 -0.004017 4 C -0.024771 0.004399 5 H 0.013732 -0.000601 6 O 0.001389 -0.000115 7 O 8.257460 0.234665 8 H 0.234665 0.382930 Mulliken atomic charges: 1 1 C -0.104144 2 H 0.169522 3 H 0.154455 4 C 0.240819 5 H 0.132785 6 O -0.381177 7 O -0.616348 8 H 0.404088 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219833 2 H 0.000000 3 H 0.000000 4 C 0.373604 5 H 0.000000 6 O -0.381177 7 O -0.212261 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.359172 2 H -0.052650 3 H -0.065255 4 C 0.719567 5 H -0.058516 6 O -0.600020 7 O -0.563687 8 H 0.261390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.241267 2 H 0.000000 3 H 0.000000 4 C 0.661050 5 H 0.000000 6 O -0.600020 7 O -0.302297 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.7994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7574 Y= 1.1312 Z= 0.0895 Tot= 2.9818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3493 YY= -22.6701 ZZ= -22.8099 XY= -3.8718 XZ= -0.0049 YZ= 0.0445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7395 YY= 0.9397 ZZ= 0.7999 XY= -3.8718 XZ= -0.0049 YZ= 0.0445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6767 YYY= -0.7333 ZZZ= 0.1524 XYY= 0.2287 XXY= 4.8508 XXZ= 0.1155 XZZ= 0.5602 YZZ= 0.7471 YYZ= 0.1077 XYZ= -0.0241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.4455 YYYY= -56.8381 ZZZZ= -25.7360 XXXY= -9.9078 XXXZ= 0.0315 YYYX= 0.0460 YYYZ= 0.1339 ZZZX= -0.0353 ZZZY= 0.1187 XXYY= -54.5238 XXZZ= -48.2706 YYZZ= -13.2947 XXYZ= 0.0154 YYXZ= -0.0344 ZZXY= -0.1234 N-N= 1.155769492088D+02 E-N=-7.681956405803D+02 KE= 2.270477820305D+02 Exact polarizability: 34.053 0.723 27.276 -0.005 -0.065 18.660 Approx polarizability: 48.612 4.897 37.133 -0.008 -0.080 25.294 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327017 0.000013373 0.000787910 2 1 0.000028856 -0.000087635 -0.000154858 3 1 0.000078105 0.000228418 -0.000165534 4 6 -0.000210698 -0.000511575 0.000353745 5 1 0.000069661 0.000179831 0.000127844 6 8 0.000008236 0.000164673 -0.000628042 7 8 0.000219693 -0.000004837 -0.001025282 8 1 0.000133164 0.000017753 0.000704216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025282 RMS 0.000374497 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= 3.5912628741D-04 Isotropic polarizability= 26.66 Bohr**3. 1 2 3 1 0.340543D+02 2 0.723053D+00 0.272760D+02 3 0.233719D-03 -0.167964D-02 0.186601D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.0030307378D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 5.9925344279D-04 Max difference in off-diagonal hyperpolarizabilities= 5.3236517122D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.234864D+02 K= 2 block: 1 2 1 0.635797D+01 2 0.602581D+01 -0.335804D+02 K= 3 block: 1 2 3 1 -0.140608D-01 2 0.120522D-01 0.946530D-02 3 0.259310D+01 0.336643D+02 0.202182D-01 Full mass-weighted force constant matrix: Low frequencies --- -15.1424 -0.0014 -0.0013 -0.0010 10.1592 10.8260 Low frequencies --- 69.6623 240.2968 322.4535 Diagonal vibrational polarizability: 6.4285305 4.1186234 201.5197840 Diagonal vibrational hyperpolarizability: -18.1359878 0.0024528 0.5560025 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 -- 69.6149 240.2953 322.4535 Red. masses -- 2.8126 1.0806 3.9879 Frc consts -- 0.0080 0.0368 0.2443 IR Inten -- 24.8724 135.6198 14.0900 Raman Activ -- 2.4399 4.0979 0.0673 Depolar (P) -- 0.7500 0.7500 0.7273 Depolar (U) -- 0.8571 0.8571 0.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 -0.05 -0.09 0.26 0.00 2 1 -0.15 -0.14 0.25 0.00 0.00 -0.05 -0.25 0.25 0.01 3 1 0.15 0.14 0.25 0.00 0.00 -0.05 -0.25 0.25 -0.01 4 6 0.00 0.00 0.24 0.00 0.00 0.01 -0.13 0.19 0.00 5 1 0.00 0.00 0.81 0.00 0.00 0.07 -0.47 0.25 0.00 6 8 0.00 0.00 -0.20 0.00 0.00 0.02 0.01 -0.20 0.00 7 8 0.00 0.00 -0.16 0.00 0.00 -0.05 0.21 -0.15 0.00 8 1 0.00 0.00 -0.06 0.00 0.00 0.99 -0.02 -0.49 0.00 4 5 6 A A A Frequencies -- 544.1187 741.1150 999.7171 Red. masses -- 7.6937 1.2637 2.9088 Frc consts -- 1.3421 0.4090 1.7128 IR Inten -- 6.8850 1.1839 53.9209 Raman Activ -- 5.1574 5.0651 3.2829 Depolar (P) -- 0.4503 0.7500 0.0887 Depolar (U) -- 0.6210 0.8571 0.1629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.00 0.00 0.00 0.00 0.10 0.16 -0.21 0.00 2 1 -0.42 0.02 -0.01 -0.25 0.43 -0.22 0.14 -0.19 -0.02 3 1 -0.42 0.02 0.01 0.25 -0.43 -0.22 0.14 -0.19 0.02 4 6 0.24 0.22 0.00 0.00 0.00 0.09 -0.13 0.28 0.00 5 1 0.14 0.23 0.00 0.00 0.00 -0.62 -0.38 0.33 0.00 6 8 0.42 -0.14 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 7 8 -0.36 -0.05 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 8 1 -0.26 0.11 0.00 0.00 0.00 0.05 0.38 0.56 0.00 7 8 9 A A A Frequencies -- 1105.8103 1112.4381 1240.3988 Red. masses -- 5.5430 1.7964 1.1551 Frc consts -- 3.9935 1.3098 1.0471 IR Inten -- 58.7858 1.3142 99.3898 Raman Activ -- 5.0172 1.5406 6.5082 Depolar (P) -- 0.6176 0.7500 0.7280 Depolar (U) -- 0.7636 0.8571 0.8426 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.30 0.00 0.00 0.00 -0.17 -0.02 -0.06 0.00 2 1 0.47 0.22 0.02 -0.08 -0.45 0.17 0.43 -0.10 0.01 3 1 0.47 0.22 -0.02 0.08 0.45 0.17 0.43 -0.10 -0.01 4 6 0.01 -0.05 0.00 0.00 0.00 0.19 -0.03 0.07 0.00 5 1 -0.20 0.01 0.00 0.00 0.00 -0.67 0.01 0.06 0.00 6 8 -0.03 0.03 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 7 8 -0.28 -0.24 0.00 0.00 0.00 0.04 -0.01 0.05 0.00 8 1 -0.22 -0.12 0.00 0.00 0.00 0.00 -0.46 -0.62 0.00 10 11 12 A A A Frequencies -- 1246.4646 1391.9057 1451.0619 Red. masses -- 1.0998 1.1968 1.4554 Frc consts -- 1.0068 1.3662 1.8055 IR Inten -- 0.0437 11.4596 1.0748 Raman Activ -- 14.0220 3.3037 4.5050 Depolar (P) -- 0.7500 0.6971 0.5565 Depolar (U) -- 0.8571 0.8215 0.7150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.05 0.05 0.00 0.16 -0.07 0.00 2 1 0.69 0.09 -0.05 0.22 0.01 0.02 -0.46 0.20 -0.17 3 1 -0.68 -0.09 -0.05 0.22 0.01 -0.02 -0.46 0.20 0.17 4 6 0.00 0.00 0.07 -0.04 0.06 0.00 -0.02 0.05 0.00 5 1 0.00 0.00 -0.17 0.90 -0.09 0.00 0.43 -0.01 0.00 6 8 0.00 0.00 -0.01 -0.03 -0.05 0.00 -0.04 -0.03 0.00 7 8 0.00 0.00 -0.04 0.00 -0.04 0.00 -0.02 0.05 0.00 8 1 0.00 0.00 -0.02 0.16 0.21 0.00 -0.28 -0.36 0.00 13 14 15 A A A Frequencies -- 1514.7561 1845.1070 2934.1660 Red. masses -- 1.0945 10.4179 1.0860 Frc consts -- 1.4796 20.8966 5.5085 IR Inten -- 11.7454 132.7465 89.4435 Raman Activ -- 13.7376 7.8028 110.6837 Depolar (P) -- 0.5865 0.5123 0.2783 Depolar (U) -- 0.7393 0.6775 0.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 2 1 -0.19 -0.53 0.41 0.11 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.19 -0.53 -0.41 0.11 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.69 0.21 0.00 -0.01 -0.08 0.00 5 1 0.10 0.00 0.00 -0.28 0.35 0.00 0.16 0.98 0.00 6 8 -0.01 -0.01 0.00 -0.46 -0.17 0.00 0.00 0.00 0.00 7 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 -0.07 -0.09 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 2994.9073 3025.2597 3771.4576 Red. masses -- 1.0551 1.1057 1.0667 Frc consts -- 5.5758 5.9623 8.9396 IR Inten -- 34.3210 36.9627 25.3201 Raman Activ -- 112.1876 69.4780 97.5617 Depolar (P) -- 0.0716 0.7500 0.3030 Depolar (U) -- 0.1336 0.8571 0.4650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 2 1 0.02 0.40 0.58 0.01 0.42 0.56 0.00 0.00 0.00 3 1 0.02 0.40 -0.58 -0.01 -0.42 0.56 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.83 0.55 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 46.77024 413.93419 449.36366 X 0.99973 -0.02334 0.00001 Y 0.02334 0.99973 -0.00004 Z -0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.85190 0.20925 0.19275 Rotational constants (GHZ): 38.58738 4.35997 4.01622 Zero-point vibrational energy 158810.5 (Joules/Mol) 37.95663 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.16 345.73 463.94 782.86 1066.30 (Kelvin) 1438.37 1591.01 1600.55 1784.66 1793.38 2002.64 2087.75 2179.39 2654.69 4221.61 4309.00 4352.67 5426.28 Zero-point correction= 0.060488 (Hartree/Particle) Thermal correction to Energy= 0.065431 Thermal correction to Enthalpy= 0.066375 Thermal correction to Gibbs Free Energy= 0.032980 Sum of electronic and zero-point Energies= -228.968788 Sum of electronic and thermal Energies= -228.963845 Sum of electronic and thermal Enthalpies= -228.962901 Sum of electronic and thermal Free Energies= -228.996296 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.059 14.814 70.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.679 Vibrational 39.281 8.852 8.410 Vibration 1 0.598 1.969 4.164 Vibration 2 0.657 1.779 1.801 Vibration 3 0.707 1.630 1.298 Vibration 4 0.899 1.153 0.556 Q Log10(Q) Ln(Q) Total Bot 0.676290D-15 -15.169867 -34.929909 Total V=0 0.449265D+13 12.652502 29.133463 Vib (Bot) 0.110822D-26 -26.955374 -62.067043 Vib (Bot) 1 0.296278D+01 0.471699 1.086128 Vib (Bot) 2 0.815890D+00 -0.088368 -0.203476 Vib (Bot) 3 0.582118D+00 -0.234989 -0.541081 Vib (Bot) 4 0.290042D+00 -0.537539 -1.237730 Vib (V=0) 0.736199D+01 0.866995 1.996330 Vib (V=0) 1 0.350467D+01 0.544648 1.254098 Vib (V=0) 2 0.145691D+01 0.163433 0.376318 Vib (V=0) 3 0.126737D+01 0.102905 0.236947 Vib (V=0) 4 0.107803D+01 0.032633 0.075140 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.333884D+05 4.523596 10.415964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028334 0.000323550 0.000013591 2 1 0.000055316 -0.000055749 0.000033251 3 1 0.000051471 -0.000054331 0.000039862 4 6 -0.000426539 0.000225744 -0.000270752 5 1 0.000150715 -0.000074881 0.000095650 6 8 0.000138657 -0.000012130 0.000087749 7 8 -0.000008100 -0.000218540 -0.000009114 8 1 0.000010146 -0.000133662 0.000009763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426539 RMS 0.000152323 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000028( 1) 0.000324( 9) 0.000014( 17) 2 H 0.000055( 2) -0.000056( 10) 0.000033( 18) 3 H 0.000051( 3) -0.000054( 11) 0.000040( 19) 4 C -0.000427( 4) 0.000226( 12) -0.000271( 20) 5 H 0.000151( 5) -0.000075( 13) 0.000096( 21) 6 O 0.000139( 6) -0.000012( 14) 0.000088( 22) 7 O -0.000008( 7) -0.000219( 15) -0.000009( 23) 8 H 0.000010( 8) -0.000134( 16) 0.000010( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000426539 RMS 0.000152323 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 --- 0.00064 0.00330 0.01671 0.03778 0.05562 Eigenvalues --- 0.07209 0.10467 0.10892 0.15070 0.20670 Eigenvalues --- 0.24771 0.31133 0.51029 0.69235 0.73628 Eigenvalues --- 0.83328 1.01669 1.76275 Angle between quadratic step and forces= 58.96 degrees. Linear search not attempted -- first point. TrRot= -0.000036 0.000310 0.000043 0.000012 0.000017 0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.82016 0.00003 0.00000 -0.00007 -0.00012 0.82004 Y1 0.94632 0.00032 0.00000 0.00027 0.00060 0.94691 Z1 0.58126 0.00001 0.00000 -0.00024 -0.00021 0.58105 X2 0.85375 0.00006 0.00000 0.00076 0.00075 0.85450 Y2 0.82635 -0.00006 0.00000 -0.00111 -0.00078 0.82557 Z2 2.66066 0.00003 0.00000 -0.00018 -0.00015 2.66051 X3 2.79308 0.00005 0.00000 0.00010 0.00005 2.79313 Y3 0.82648 -0.00005 0.00000 -0.00106 -0.00068 0.82580 Z3 -0.07644 0.00004 0.00000 -0.00003 -0.00004 -0.07648 X4 -0.58876 -0.00043 0.00000 -0.00080 -0.00081 -0.58957 Y4 -1.34884 0.00023 0.00000 0.00071 0.00100 -1.34784 Z4 -0.41704 -0.00027 0.00000 -0.00059 -0.00054 -0.41758 X5 -2.26147 0.00015 0.00000 -0.00004 -0.00008 -2.26154 Y5 -0.88241 -0.00007 0.00000 -0.00080 -0.00054 -0.88296 Z5 -1.60086 0.00010 0.00000 -0.00099 -0.00091 -1.60177 X6 0.03980 0.00014 0.00000 0.00050 0.00055 0.04036 Y6 -3.49993 -0.00001 0.00000 0.00120 0.00151 -3.49842 Z6 0.02755 0.00009 0.00000 0.00081 0.00085 0.02840 X7 -0.44163 -0.00001 0.00000 -0.00002 -0.00014 -0.44176 Y7 3.12977 -0.00022 0.00000 -0.00059 -0.00029 3.12948 Z7 -0.31259 -0.00001 0.00000 0.00002 0.00007 -0.31252 X8 0.44082 0.00001 0.00000 -0.00006 -0.00021 0.44061 Y8 4.60596 -0.00013 0.00000 -0.00113 -0.00081 4.60515 Z8 0.31167 0.00001 0.00000 0.00089 0.00092 0.31259 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-6.389080D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4O2|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Glycolaldehyde(HOCH2CHO)||0,1|C,0 .4340101499,0.5007700957,0.3075880124|H,0.4517864306,0.4372875728,1.40 79594626|H,1.4780346174,0.4373548962,-0.0404512347|C,-0.3115586322,-0. 7137760483,-0.2206879989|H,-1.1967174988,-0.4669516943,-0.8471395359|O ,0.0210629962,-1.8520832025,0.0145765212|O,-0.2336985003,1.6562053002, -0.1654133783|H,0.2332713772,2.4373681583,0.1649260833||Version=x86-Wi n32-G03RevB.04|State=1-A|HF=-229.0292761|RMSD=8.091e-009|RMSF=1.523e-0 04|Dipole=0.3880608,1.0718479,0.2749056|DipoleDeriv=0.2225935,-0.43891 78,-0.139658,-0.2920362,0.534098,-0.2070233,-0.1396857,-0.3110875,0.32 09002,0.0376782,0.0379776,0.0033362,0.0038165,-0.0596354,0.0220342,-0. 0166803,0.0513306,-0.1549157,-0.1379017,0.06099,0.0450306,0.0220451,-0 .0595903,-0.003689,0.0650426,0.0188611,0.0206975,0.6448718,0.0564688,0 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BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 09:04:01 2010.