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= 220. 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 09-Jan-2011 ********************************************* %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; ----------- Formic acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09746 0.41035 -0.00601 O 1.10856 -0.19018 0.00941 O -1.15799 -0.16113 -0.00513 H 0.03888 1.50139 -0.01948 H 0.94137 -1.15305 0.02127 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 -0.097461 0.410346 -0.006009 2 8 0 1.108559 -0.190175 0.009412 3 8 0 -1.157995 -0.161127 -0.005129 4 1 0 0.038885 1.501394 -0.019481 5 1 0 0.941368 -1.153049 0.021271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347349 0.000000 3 O 1.204704 2.266787 0.000000 4 H 1.099617 2.001611 2.048585 0.000000 5 H 1.877262 0.977354 2.322053 2.803963 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 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 -0.133236 0.400208 0.000012 2 8 0 1.121033 -0.091888 -0.000030 3 8 0 -1.139329 -0.262430 -0.000011 4 1 0 -0.093535 1.499109 0.000076 5 1 0 1.039316 -1.065819 0.000176 --------------------------------------------------------------------- Rotational constants (GHZ): 77.4877834 11.9765827 10.3732792 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.251779077902 0.756284174360 0.000022400981 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 -0.251779077902 0.756284174360 0.000022400981 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 -0.251779077902 0.756284174360 0.000022400981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.251779077902 0.756284174360 0.000022400981 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 2.118445587282 -0.173642911829 -0.000055882936 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 2.118445587282 -0.173642911829 -0.000055882936 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 2.118445587282 -0.173642911829 -0.000055882936 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 2.118445587282 -0.173642911829 -0.000055882936 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -2.153019701399 -0.495920002946 -0.000020520880 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 -2.153019701399 -0.495920002946 -0.000020520880 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 -2.153019701399 -0.495920002946 -0.000020520880 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -2.153019701399 -0.495920002946 -0.000020520880 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.176755026513 2.832904848857 0.000144353587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.176755026513 2.832904848857 0.000144353587 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 1.964022406862 -2.014106576825 0.000332471058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 1.964022406862 -2.014106576825 0.000332471058 0.1612777588D+00 0.1000000000D+01 There are 49 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9809630400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 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) 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) 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= 1307749. 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) = -189.755460525 A.U. after 13 cycles Convg = 0.4212D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1181574. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 88 with in-core refinement. Isotropic polarizability for W= 0.000000 16.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21147 -19.15471 -10.32989 -1.11647 -1.02966 Alpha occ. eigenvalues -- -0.66813 -0.52062 -0.48996 -0.44908 -0.40843 Alpha occ. eigenvalues -- -0.33132 -0.29168 Alpha virt. eigenvalues -- -0.00072 0.06605 0.13292 0.26139 0.26942 Alpha virt. eigenvalues -- 0.50644 0.53227 0.67215 0.69283 0.76051 Alpha virt. eigenvalues -- 0.83019 0.85122 0.89900 0.94587 0.98616 Alpha virt. eigenvalues -- 1.05623 1.11866 1.38408 1.39003 1.46341 Alpha virt. eigenvalues -- 1.47818 1.69021 1.72932 1.83236 1.84105 Alpha virt. eigenvalues -- 1.84905 2.07968 2.31674 2.34206 2.52194 Alpha virt. eigenvalues -- 2.62995 2.70626 2.89634 2.97991 3.72851 Alpha virt. eigenvalues -- 3.79590 4.15620 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21147 -19.15471 -10.32989 -1.11647 -1.02966 1 1 C 1S 0.00002 0.00002 0.99282 -0.11692 -0.05528 2 2S 0.00042 0.00053 0.04805 0.22704 0.11155 3 2PX 0.00032 0.00008 0.00028 0.01937 -0.23132 4 2PY -0.00012 0.00004 -0.00092 -0.09337 -0.06503 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00174 -0.00313 -0.00497 0.05757 0.03478 7 3PX -0.00172 0.00188 -0.00089 0.00126 0.00280 8 3PY 0.00004 0.00188 -0.00270 0.02401 0.01382 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00011 -0.00068 -0.00831 0.01602 -0.00346 11 4YY -0.00003 -0.00032 -0.00903 -0.00631 -0.00079 12 4ZZ 0.00000 0.00000 -0.00987 -0.02081 -0.00976 13 4XY 0.00001 -0.00047 0.00028 -0.00026 0.03216 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 O 1S 0.99275 0.00007 -0.00003 -0.16440 0.12516 17 2S 0.02597 -0.00005 0.00035 0.36621 -0.28325 18 2PX -0.00077 0.00002 0.00007 -0.10387 0.04212 19 2PY -0.00061 0.00007 -0.00014 -0.03588 0.03427 20 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 21 3S 0.01209 0.00035 -0.00127 0.34079 -0.26889 22 3PX -0.00052 -0.00031 0.00154 -0.05151 0.00945 23 3PY 0.00043 -0.00036 0.00024 -0.02127 0.01833 24 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 25 4XX -0.00807 -0.00006 -0.00057 0.01006 0.00413 26 4YY -0.00806 0.00001 0.00006 0.01129 -0.01216 27 4ZZ -0.00803 -0.00005 0.00039 -0.00780 0.00383 28 4XY -0.00003 -0.00008 0.00033 -0.00057 -0.00080 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 -0.00006 0.99277 -0.00016 -0.10066 -0.17071 32 2S 0.00014 0.02582 0.00040 0.21809 0.37425 33 2PX -0.00004 0.00106 0.00003 0.08749 0.10974 34 2PY 0.00004 0.00065 -0.00004 0.04435 0.08038 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00074 0.01331 -0.00303 0.19686 0.33736 37 3PX -0.00002 0.00132 -0.00194 0.03546 0.03267 38 3PY -0.00032 0.00073 -0.00074 0.00988 0.02195 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00763 -0.00015 0.00636 0.00220 41 4YY 0.00005 -0.00790 0.00018 -0.00375 -0.00187 42 4ZZ 0.00009 -0.00808 0.00033 -0.00388 -0.00508 43 4XY -0.00002 0.00030 -0.00020 0.00639 0.00842 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 H 1S 0.00012 0.00002 -0.00034 0.02837 0.00902 47 2S 0.00013 -0.00055 0.00276 -0.01211 -0.01077 48 5 H 1S 0.00042 -0.00008 0.00026 0.09500 -0.07746 49 2S -0.00106 -0.00005 0.00026 -0.00292 0.00511 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.66813 -0.52062 -0.48996 -0.44908 -0.40843 1 1 C 1S -0.12780 -0.03145 0.07748 0.00001 0.00389 2 2S 0.27924 0.06709 -0.18812 -0.00003 0.00087 3 2PX 0.16122 -0.22888 0.11810 0.00012 -0.21387 4 2PY 0.15433 0.34706 0.15023 0.00003 -0.19484 5 2PZ 0.00000 0.00005 -0.00006 0.35352 0.00011 6 3S 0.21352 0.08838 -0.13972 -0.00001 -0.05489 7 3PX 0.03266 -0.04546 0.03700 0.00002 0.01356 8 3PY 0.05663 0.12759 0.04052 -0.00002 0.00167 9 3PZ 0.00000 0.00002 -0.00003 0.18223 0.00007 10 4XX -0.00007 -0.01588 0.02152 0.00000 0.01453 11 4YY -0.00195 0.01425 -0.00638 0.00000 -0.02506 12 4ZZ -0.01279 0.00228 0.00761 0.00000 -0.00242 13 4XY -0.00307 0.00654 0.00437 0.00000 0.01871 14 4XZ 0.00000 0.00000 0.00000 0.00229 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01597 -0.00001 16 2 O 1S 0.03230 -0.01533 -0.06159 0.00002 -0.06306 17 2S -0.07437 0.02756 0.13978 -0.00004 0.13120 18 2PX -0.18064 0.29933 0.20993 -0.00008 0.29975 19 2PY 0.33643 -0.17694 0.26911 0.00003 0.28102 20 2PZ -0.00004 0.00006 -0.00010 0.39793 0.00005 21 3S -0.10654 0.06958 0.22690 -0.00009 0.28536 22 3PX -0.08287 0.15895 0.14051 -0.00004 0.19528 23 3PY 0.16165 -0.09531 0.15854 0.00003 0.16269 24 3PZ -0.00002 0.00004 -0.00006 0.26156 0.00004 25 4XX 0.01745 -0.02067 -0.01599 0.00000 -0.01310 26 4YY -0.02261 0.02004 -0.00725 0.00000 -0.01832 27 4ZZ 0.00182 -0.00097 0.00440 0.00001 0.00093 28 4XY -0.01466 -0.00605 -0.01696 0.00000 -0.01538 29 4XZ 0.00000 0.00000 0.00001 -0.02423 0.00000 30 4YZ 0.00001 0.00000 0.00000 -0.00766 0.00000 31 3 O 1S 0.05174 0.02475 -0.09823 -0.00003 0.03881 32 2S -0.11652 -0.05459 0.20592 0.00007 -0.07934 33 2PX 0.02164 -0.05652 -0.34082 -0.00014 0.29658 34 2PY 0.04528 0.21132 -0.14692 -0.00013 0.21740 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0.00006 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07864 32 2S -0.04250 0.50748 33 2PX 0.00000 0.00000 0.66236 34 2PY 0.00000 0.00000 0.00000 0.74217 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.58593 36 3S -0.04021 0.43939 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.18925 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.23170 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.19179 40 4XX -0.00036 -0.00536 0.00000 0.00000 0.00000 41 4YY -0.00038 -0.00529 0.00000 0.00000 0.00000 42 4ZZ -0.00045 -0.00332 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 -0.00006 0.00001 -0.00040 0.00000 47 2S 0.00004 -0.00131 0.00067 -0.01148 0.00000 48 5 H 1S 0.00000 0.00000 -0.00002 0.00001 0.00000 49 2S -0.00001 0.00016 0.00071 0.00131 0.00000 36 37 38 39 40 36 3S 0.75267 37 3PX 0.00000 0.22247 38 3PY 0.00000 0.00000 0.29425 39 3PZ 0.00000 0.00000 0.00000 0.25150 40 4XX -0.01534 0.00000 0.00000 0.00000 0.00292 41 4YY -0.01132 0.00000 0.00000 0.00000 -0.00010 42 4ZZ -0.00400 0.00000 0.00000 0.00000 -0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 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 H 1S -0.00076 0.00096 -0.00840 0.00000 -0.00002 47 2S 0.00382 0.00546 -0.04087 0.00000 -0.00015 48 5 H 1S -0.00060 -0.00105 0.00040 0.00000 -0.00001 49 2S 0.00049 0.00354 0.00580 0.00000 0.00003 41 42 43 44 45 41 4YY 0.00173 42 4ZZ 0.00011 0.00024 43 4XY 0.00000 0.00000 0.00141 44 4XZ 0.00000 0.00000 0.00000 0.00169 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 46 4 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 47 2S -0.00061 -0.00003 -0.00030 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00009 -0.00001 0.00008 0.00000 0.00000 46 47 48 49 46 4 H 1S 0.21959 47 2S 0.11131 0.16821 48 5 H 1S 0.00000 0.00085 0.18973 49 2S 0.00104 0.00806 0.05549 0.06451 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.73135 3 2PX 0.67989 4 2PY 0.76098 5 2PZ 0.49332 6 3S 0.35923 7 3PX 0.06535 8 3PY 0.19055 9 3PZ 0.27918 10 4XX 0.02604 11 4YY 0.02471 12 4ZZ -0.03059 13 4XY 0.03272 14 4XZ 0.02471 15 4YZ 0.00439 16 2 O 1S 1.99245 17 2S 0.91527 18 2PX 0.96663 19 2PY 0.88820 20 2PZ 1.07050 21 3S 0.92387 22 3PX 0.53280 23 3PY 0.47901 24 3PZ 0.71730 25 4XX 0.00399 26 4YY 0.02944 27 4ZZ -0.00976 28 4XY 0.00417 29 4XZ 0.00529 30 4YZ 0.00004 31 3 O 1S 1.99265 32 2S 0.91130 33 2PX 0.98032 34 2PY 1.05276 35 2PZ 0.84088 36 3S 1.00074 37 3PX 0.49580 38 3PY 0.57644 39 3PZ 0.55328 40 4XX -0.00221 41 4YY -0.00884 42 4ZZ -0.00817 43 4XY 0.00818 44 4XZ 0.00795 45 4YZ 0.00316 46 4 H 1S 0.53178 47 2S 0.32050 48 5 H 1S 0.46295 49 2S 0.12769 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.428261 0.271982 0.571127 0.368544 -0.006275 2 O 0.271982 8.196957 -0.077487 -0.083268 0.211016 3 O 0.571127 -0.077487 7.953255 -0.053385 0.010732 4 H 0.368544 -0.083268 -0.053385 0.610430 0.009955 5 H -0.006275 0.211016 0.010732 0.009955 0.365212 Mulliken atomic charges: 1 1 C 0.366360 2 O -0.519201 3 O -0.404243 4 H 0.147724 5 H 0.409360 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.514084 2 O -0.109841 3 O -0.404243 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.053144 2 O -0.661504 3 O -0.666489 4 H -0.008208 5 H 0.283057 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.044937 2 O -0.378447 3 O -0.666489 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.6982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4266 Y= 0.0301 Z= 0.0004 Tot= 1.4270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7057 YY= -13.4299 ZZ= -16.5996 XY= -2.6590 XZ= 0.0004 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7940 YY= 3.4818 ZZ= 0.3121 XY= -2.6590 XZ= 0.0004 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3318 YYY= -2.2908 ZZZ= 0.0001 XYY= 2.9274 XXY= -2.2872 XXZ= 0.0004 XZZ= -0.0924 YZZ= -0.6155 YYZ= 0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0286 YYYY= -27.4008 ZZZZ= -12.6197 XXXY= -3.5241 XXXZ= 0.0006 YYYX= -3.7812 YYYZ= -0.0005 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -19.6136 XXZZ= -18.9827 YYZZ= -7.6854 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= -0.2047 N-N= 6.998096304004D+01 E-N=-5.860642737359D+02 KE= 1.881393911005D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21147 29.02734 2 (A)--O -19.15471 29.02909 3 (A)--O -10.32989 15.88474 4 (A)--O -1.11647 2.51799 5 (A)--O -1.02966 2.84193 6 (A)--O -0.66813 1.81117 7 (A)--O -0.52062 1.66374 8 (A)--O -0.48996 2.48162 9 (A)--O -0.44908 1.76358 10 (A)--O -0.40843 2.31757 11 (A)--O -0.33132 2.38062 12 (A)--O -0.29168 2.35031 13 (A)--V -0.00072 2.16358 14 (A)--V 0.06605 1.29394 15 (A)--V 0.13292 1.30373 16 (A)--V 0.26139 2.27702 17 (A)--V 0.26942 1.78662 18 (A)--V 0.50644 1.92856 19 (A)--V 0.53227 2.21977 20 (A)--V 0.67215 3.20021 21 (A)--V 0.69283 2.17905 22 (A)--V 0.76051 3.04467 23 (A)--V 0.83019 2.70181 24 (A)--V 0.85122 2.45175 25 (A)--V 0.89900 3.50355 26 (A)--V 0.94587 2.93210 27 (A)--V 0.98616 3.47280 28 (A)--V 1.05623 3.10429 29 (A)--V 1.11866 2.91244 30 (A)--V 1.38408 2.58886 31 (A)--V 1.39003 2.75832 32 (A)--V 1.46341 2.65318 33 (A)--V 1.47818 2.63305 34 (A)--V 1.69021 2.91281 35 (A)--V 1.72932 2.86740 36 (A)--V 1.83236 2.92770 37 (A)--V 1.84105 3.53067 38 (A)--V 1.84905 3.37562 39 (A)--V 2.07968 3.49614 40 (A)--V 2.31674 3.57005 41 (A)--V 2.34206 3.82729 42 (A)--V 2.52194 4.45805 43 (A)--V 2.62995 3.88720 44 (A)--V 2.70626 4.48576 45 (A)--V 2.89634 4.83243 46 (A)--V 2.97991 4.88249 47 (A)--V 3.72851 10.39664 48 (A)--V 3.79590 10.39256 49 (A)--V 4.15620 10.05784 Total kinetic energy from orbitals= 1.881393911005D+02 Exact polarizability: 20.973 0.132 19.152 0.000 0.000 8.842 Approx polarizability: 35.880 3.667 25.722 0.000 0.000 11.878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019974 -0.000004828 -0.000001777 2 8 -0.000019462 0.000049639 0.000008861 3 8 -0.000005480 -0.000006265 0.000003316 4 1 0.000019888 -0.000009888 -0.000003294 5 1 -0.000014920 -0.000028659 -0.000007106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049639 RMS 0.000018304 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000020( 1) -0.000005( 6) -0.000002( 11) 2 O -0.000019( 2) 0.000050( 7) 0.000009( 12) 3 O -0.000005( 3) -0.000006( 8) 0.000003( 13) 4 H 0.000020( 4) -0.000010( 9) -0.000003( 14) 5 H -0.000015( 5) -0.000029( 10) -0.000007( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000049639 RMS 0.000018304 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9809630400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 69.9809630400 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= 1307716. SCF Done: E(RB+HF-LYP) = -189.754437286 A.U. after 9 cycles Convg = 0.3777D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1181200. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21280 -19.15391 -10.32939 -1.11708 -1.02936 Alpha occ. eigenvalues -- -0.66903 -0.52073 -0.48970 -0.44934 -0.40880 Alpha occ. eigenvalues -- -0.33148 -0.29070 Alpha virt. eigenvalues -- -0.00026 0.06364 0.13302 0.26154 0.27003 Alpha virt. eigenvalues -- 0.50682 0.53182 0.67265 0.69321 0.75814 Alpha virt. eigenvalues -- 0.83097 0.85375 0.89721 0.94292 0.98784 Alpha virt. eigenvalues -- 1.05829 1.11650 1.38374 1.38939 1.46380 Alpha virt. eigenvalues -- 1.47907 1.69029 1.72799 1.83340 1.84130 Alpha virt. eigenvalues -- 1.84927 2.07999 2.31659 2.34125 2.52145 Alpha virt. eigenvalues -- 2.63060 2.70508 2.89771 2.98056 3.72649 Alpha virt. eigenvalues -- 3.79760 4.15650 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.431827 0.266634 0.573247 0.368350 -0.005981 2 O 0.266634 8.209807 -0.077660 -0.083893 0.209951 3 O 0.573247 -0.077660 7.942676 -0.052703 0.011170 4 H 0.368350 -0.083893 -0.052703 0.610234 0.010034 5 H -0.005981 0.209951 0.011170 0.010034 0.367158 Mulliken atomic charges: 1 1 C 0.365923 2 O -0.524839 3 O -0.396730 4 H 0.147977 5 H 0.407668 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.513901 2 O -0.117171 3 O -0.396730 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.049997 2 O -0.666644 3 O -0.655926 4 H -0.008000 5 H 0.280572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.041998 2 O -0.386072 3 O -0.655926 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.6996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3259 Y= 0.0295 Z= 0.0004 Tot= 1.3263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6988 YY= -13.4366 ZZ= -16.6015 XY= -2.6407 XZ= 0.0004 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7865 YY= 3.4757 ZZ= 0.3108 XY= -2.6407 XZ= 0.0004 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0444 YYY= -2.2798 ZZZ= 0.0001 XYY= 2.8702 XXY= -2.2881 XXZ= 0.0004 XZZ= -0.1304 YZZ= -0.6171 YYZ= 0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0166 YYYY= -27.4304 ZZZZ= -12.6241 XXXY= -3.4648 XXXZ= 0.0006 YYYX= -3.7661 YYYZ= -0.0005 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -19.6177 XXZZ= -18.9810 YYZZ= -7.6897 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= -0.1970 N-N= 6.998096304004D+01 E-N=-5.860613201930D+02 KE= 1.881401205794D+02 Exact polarizability: 20.957 0.133 19.200 0.000 0.000 8.845 Approx polarizability: 35.852 3.717 25.804 0.000 0.000 11.884 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003412118 0.000046802 -0.000001944 2 8 0.002180244 -0.000749003 0.000009569 3 8 0.001860854 0.000648763 0.000003269 4 1 -0.000052233 0.000000981 -0.000003523 5 1 -0.000576748 0.000052457 -0.000007371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412118 RMS 0.001188309 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9809630400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 69.9809630400 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= 1307716. SCF Done: E(RB+HF-LYP) = -189.756558664 A.U. after 9 cycles Convg = 0.3645D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1181200. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 16.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21017 -19.15552 -10.33039 -1.11590 -1.02995 Alpha occ. eigenvalues -- -0.66725 -0.52052 -0.49029 -0.44887 -0.40799 Alpha occ. eigenvalues -- -0.33114 -0.29267 Alpha virt. eigenvalues -- -0.00118 0.06844 0.13283 0.26106 0.26897 Alpha virt. eigenvalues -- 0.50605 0.53272 0.67161 0.69247 0.76287 Alpha virt. eigenvalues -- 0.82923 0.84889 0.90074 0.94882 0.98452 Alpha virt. eigenvalues -- 1.05417 1.12082 1.38440 1.39065 1.46301 Alpha virt. eigenvalues -- 1.47731 1.69013 1.73065 1.83132 1.84071 Alpha virt. eigenvalues -- 1.84891 2.07937 2.31689 2.34286 2.52243 Alpha virt. eigenvalues -- 2.62931 2.70744 2.89494 2.97928 3.73051 Alpha virt. eigenvalues -- 3.79420 4.15589 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.424927 0.277251 0.568899 0.368736 -0.006552 2 O 0.277251 8.184183 -0.077315 -0.082643 0.212039 3 O 0.568899 -0.077315 7.963924 -0.054070 0.010302 4 H 0.368736 -0.082643 -0.054070 0.610621 0.009877 5 H -0.006552 0.212039 0.010302 0.009877 0.363296 Mulliken atomic charges: 1 1 C 0.366740 2 O -0.513515 3 O -0.411741 4 H 0.147479 5 H 0.411037 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.514219 2 O -0.102478 3 O -0.411741 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.056177 2 O -0.656259 3 O -0.677054 4 H -0.008402 5 H 0.285538 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.047775 2 O -0.370721 3 O -0.677054 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.6971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5274 Y= 0.0308 Z= 0.0004 Tot= 1.5277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7126 YY= -13.4233 ZZ= -16.5978 XY= -2.6773 XZ= 0.0004 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8014 YY= 3.4879 ZZ= 0.3135 XY= -2.6773 XZ= 0.0004 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6194 YYY= -2.3015 ZZZ= 0.0001 XYY= 2.9844 XXY= -2.2862 XXZ= 0.0004 XZZ= -0.0544 YZZ= -0.6138 YYZ= 0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0416 YYYY= -27.3719 ZZZZ= -12.6155 XXXY= -3.5832 XXXZ= 0.0006 YYYX= -3.7961 YYYZ= -0.0005 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -19.6099 XXZZ= -18.9844 YYZZ= -7.6813 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= -0.2124 N-N= 6.998096304004D+01 E-N=-5.860671520763D+02 KE= 1.881386460363D+02 Exact polarizability: 20.993 0.131 19.105 0.000 0.000 8.839 Approx polarizability: 35.913 3.616 25.641 0.000 0.000 11.872 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003462023 -0.000046051 -0.000001987 2 8 -0.002203393 0.000849676 0.000009703 3 8 -0.001906475 -0.000670486 0.000003265 4 1 0.000093648 -0.000015201 -0.000003573 5 1 0.000554196 -0.000117938 -0.000007408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462023 RMS 0.001210483 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9809630400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 69.9809630400 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= 1307716. SCF Done: E(RB+HF-LYP) = -189.755472345 A.U. after 9 cycles Convg = 0.2273D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1181200. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 16.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21122 -19.15500 -10.33072 -1.11638 -1.02977 Alpha occ. eigenvalues -- -0.66861 -0.52153 -0.48985 -0.44930 -0.40860 Alpha occ. eigenvalues -- -0.33123 -0.29199 Alpha virt. eigenvalues -- -0.00142 0.06887 0.12880 0.26121 0.26775 Alpha virt. eigenvalues -- 0.50516 0.53174 0.67201 0.69140 0.76124 Alpha virt. eigenvalues -- 0.82803 0.85155 0.89918 0.94688 0.98637 Alpha virt. eigenvalues -- 1.05633 1.11814 1.38376 1.38999 1.46295 Alpha virt. eigenvalues -- 1.47785 1.68974 1.72936 1.83235 1.84096 Alpha virt. eigenvalues -- 1.84870 2.07935 2.31652 2.34204 2.52153 Alpha virt. eigenvalues -- 2.62958 2.70615 2.89619 2.97975 3.72870 Alpha virt. eigenvalues -- 3.79597 4.15514 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.426725 0.273796 0.572090 0.366217 -0.006498 2 O 0.273796 8.196198 -0.077557 -0.084825 0.213164 3 O 0.572090 -0.077557 7.948950 -0.054000 0.010327 4 H 0.366217 -0.084825 -0.054000 0.624568 0.009917 5 H -0.006498 0.213164 0.010327 0.009917 0.358295 Mulliken atomic charges: 1 1 C 0.367670 2 O -0.520777 3 O -0.399811 4 H 0.138123 5 H 0.414795 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.505793 2 O -0.105982 3 O -0.399811 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.056171 2 O -0.665849 3 O -0.663063 4 H -0.017022 5 H 0.289763 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.039150 2 O -0.376087 3 O -0.663063 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.7101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4259 Y= -0.0619 Z= 0.0004 Tot= 1.4272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6740 YY= -13.4740 ZZ= -16.6031 XY= -2.6700 XZ= 0.0004 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7570 YY= 3.4430 ZZ= 0.3140 XY= -2.6700 XZ= 0.0004 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3273 YYY= -2.5620 ZZZ= 0.0001 XYY= 2.9541 XXY= -2.3746 XXZ= 0.0004 XZZ= -0.0923 YZZ= -0.6486 YYZ= 0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.9240 YYYY= -27.6993 ZZZZ= -12.6289 XXXY= -3.5515 XXXZ= 0.0006 YYYX= -3.8134 YYYZ= -0.0005 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -19.5823 XXZZ= -18.9712 YYZZ= -7.7047 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= -0.2073 N-N= 6.998096304004D+01 E-N=-5.860571218553D+02 KE= 1.881374582335D+02 Exact polarizability: 20.976 0.179 19.187 0.000 0.000 8.844 Approx polarizability: 35.943 3.762 25.780 0.000 0.000 11.881 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168157 -0.001958416 -0.000002021 2 8 -0.000453253 0.000875816 0.000009694 3 8 0.000053352 0.001195663 0.000003257 4 1 0.000065114 0.000294138 -0.000003510 5 1 0.000166630 -0.000407201 -0.000007419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958416 RMS 0.000660965 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9809630400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 69.9809630400 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= 1307716. SCF Done: E(RB+HF-LYP) = -189.755517097 A.U. after 9 cycles Convg = 0.2320D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1181200. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21175 -19.15444 -10.32907 -1.11658 -1.02957 Alpha occ. eigenvalues -- -0.66768 -0.51972 -0.49008 -0.44888 -0.40827 Alpha occ. eigenvalues -- -0.33142 -0.29140 Alpha virt. eigenvalues -- -0.00003 0.06311 0.13713 0.26153 0.27111 Alpha virt. eigenvalues -- 0.50770 0.53280 0.67227 0.69423 0.75971 Alpha virt. eigenvalues -- 0.83217 0.85112 0.89880 0.94486 0.98593 Alpha virt. eigenvalues -- 1.05612 1.11918 1.38438 1.39004 1.46385 Alpha virt. eigenvalues -- 1.47852 1.69067 1.72926 1.83234 1.84110 Alpha virt. eigenvalues -- 1.84941 2.08000 2.31696 2.34207 2.52233 Alpha virt. eigenvalues -- 2.63031 2.70637 2.89647 2.98006 3.72830 Alpha virt. eigenvalues -- 3.79582 4.15724 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.429964 0.270206 0.570138 0.370626 -0.006049 2 O 0.270206 8.197749 -0.077421 -0.081730 0.208761 3 O 0.570138 -0.077421 7.957543 -0.052772 0.011143 4 H 0.370626 -0.081730 -0.052772 0.596659 0.009991 5 H -0.006049 0.208761 0.011143 0.009991 0.372298 Mulliken atomic charges: 1 1 C 0.365115 2 O -0.517565 3 O -0.408632 4 H 0.157225 5 H 0.403857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.522340 2 O -0.113708 3 O -0.408632 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050117 2 O -0.657015 3 O -0.669881 4 H 0.000507 5 H 0.276273 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050623 2 O -0.380742 3 O -0.669881 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.6875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4272 Y= 0.1220 Z= 0.0004 Tot= 1.4324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7371 YY= -13.3874 ZZ= -16.5962 XY= -2.6476 XZ= 0.0004 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8302 YY= 3.5195 ZZ= 0.3107 XY= -2.6476 XZ= 0.0004 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3358 YYY= -2.0214 ZZZ= 0.0001 XYY= 2.8999 XXY= -2.1996 XXZ= 0.0004 XZZ= -0.0926 YZZ= -0.5824 YYZ= 0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.1327 YYYY= -27.1125 ZZZZ= -12.6107 XXXY= -3.4958 XXXZ= 0.0006 YYYX= -3.7477 YYYZ= -0.0005 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -19.6462 XXZZ= -18.9942 YYZZ= -7.6669 XXYZ= -0.0006 YYXZ= 0.0004 ZZXY= -0.2019 N-N= 6.998096304004D+01 E-N=-5.860711083997D+02 KE= 1.881413000079D+02 Exact polarizability: 20.974 0.085 19.121 0.000 0.000 8.839 Approx polarizability: 35.821 3.571 25.671 0.000 0.000 11.874 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129699 0.001926770 -0.000001910 2 8 0.000406481 -0.000755537 0.000009575 3 8 -0.000060940 -0.001215836 0.000003277 4 1 -0.000021364 -0.000274410 -0.000003586 5 1 -0.000194479 0.000319013 -0.000007356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926770 RMS 0.000640979 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9809630400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 69.9809630400 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= 1307716. SCF Done: E(RB+HF-LYP) = -189.755475995 A.U. after 8 cycles Convg = 0.5916D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1181200. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 16.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21147 -19.15471 -10.32989 -1.11647 -1.02967 Alpha occ. eigenvalues -- -0.66813 -0.52062 -0.48996 -0.44909 -0.40843 Alpha occ. eigenvalues -- -0.33132 -0.29169 Alpha virt. eigenvalues -- -0.00072 0.06605 0.13292 0.26138 0.26942 Alpha virt. eigenvalues -- 0.50638 0.53232 0.67214 0.69283 0.76051 Alpha virt. eigenvalues -- 0.83019 0.85121 0.89900 0.94587 0.98616 Alpha virt. eigenvalues -- 1.05623 1.11866 1.38407 1.39003 1.46341 Alpha virt. eigenvalues -- 1.47819 1.69021 1.72932 1.83235 1.84105 Alpha virt. eigenvalues -- 1.84905 2.07968 2.31674 2.34206 2.52194 Alpha virt. eigenvalues -- 2.62995 2.70626 2.89633 2.97991 3.72851 Alpha virt. eigenvalues -- 3.79590 4.15619 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.428341 0.271955 0.571088 0.368546 -0.006274 2 O 0.271955 8.196974 -0.077481 -0.083268 0.211016 3 O 0.571088 -0.077481 7.953283 -0.053386 0.010732 4 H 0.368546 -0.083268 -0.053386 0.610426 0.009954 5 H -0.006274 0.211016 0.010732 0.009954 0.365212 Mulliken atomic charges: 1 1 C 0.366343 2 O -0.519196 3 O -0.404236 4 H 0.147727 5 H 0.409361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.514071 2 O -0.109835 3 O -0.404236 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.053134 2 O -0.661500 3 O -0.666495 4 H -0.008205 5 H 0.283067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.044929 2 O -0.378434 3 O -0.666495 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.6982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4266 Y= 0.0301 Z= -0.0420 Tot= 1.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7056 YY= -13.4299 ZZ= -16.5996 XY= -2.6590 XZ= 0.0042 YZ= -0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7939 YY= 3.4819 ZZ= 0.3121 XY= -2.6590 XZ= 0.0042 YZ= -0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3318 YYY= -2.2908 ZZZ= -0.0441 XYY= 2.9274 XXY= -2.2872 XXZ= -0.0426 XZZ= -0.0924 YZZ= -0.6155 YYZ= -0.0205 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0285 YYYY= -27.4007 ZZZZ= -12.6199 XXXY= -3.5241 XXXZ= 0.0070 YYYX= -3.7812 YYYZ= -0.0121 ZZZX= 0.0039 ZZZY= -0.0075 XXYY= -19.6136 XXZZ= -18.9827 YYZZ= -7.6854 XXYZ= 0.0036 YYXZ= 0.0031 ZZXY= -0.2047 N-N= 6.998096304004D+01 E-N=-5.860642453616D+02 KE= 1.881393806608D+02 Exact polarizability: 20.974 0.133 19.152 0.003 0.002 8.842 Approx polarizability: 35.880 3.667 25.722 0.013 0.006 11.878 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021290 -0.000002744 -0.000592735 2 8 -0.000023726 0.000047240 0.000752214 3 8 -0.000005823 -0.000007904 0.000692317 4 1 0.000020711 -0.000006882 -0.000168300 5 1 -0.000012452 -0.000029710 -0.000683496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752214 RMS 0.000355605 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9809630400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 69.9809630400 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= 1307716. SCF Done: E(RB+HF-LYP) = -189.755476630 A.U. after 8 cycles Convg = 0.5894D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1181200. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 16.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21147 -19.15471 -10.32989 -1.11647 -1.02967 Alpha occ. eigenvalues -- -0.66813 -0.52062 -0.48996 -0.44909 -0.40843 Alpha occ. eigenvalues -- -0.33132 -0.29169 Alpha virt. eigenvalues -- -0.00072 0.06605 0.13292 0.26138 0.26942 Alpha virt. eigenvalues -- 0.50638 0.53232 0.67214 0.69283 0.76051 Alpha virt. eigenvalues -- 0.83019 0.85121 0.89900 0.94587 0.98616 Alpha virt. eigenvalues -- 1.05623 1.11866 1.38408 1.39003 1.46341 Alpha virt. eigenvalues -- 1.47818 1.69021 1.72932 1.83235 1.84105 Alpha virt. eigenvalues -- 1.84905 2.07968 2.31674 2.34206 2.52194 Alpha virt. eigenvalues -- 2.62995 2.70626 2.89633 2.97991 3.72851 Alpha virt. eigenvalues -- 3.79590 4.15619 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.428341 0.271955 0.571088 0.368547 -0.006274 2 O 0.271955 8.196976 -0.077481 -0.083268 0.211016 3 O 0.571088 -0.077481 7.953283 -0.053386 0.010732 4 H 0.368547 -0.083268 -0.053386 0.610425 0.009954 5 H -0.006274 0.211016 0.010732 0.009954 0.365209 Mulliken atomic charges: 1 1 C 0.366343 2 O -0.519198 3 O -0.404236 4 H 0.147729 5 H 0.409362 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.514072 2 O -0.109835 3 O -0.404236 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.053134 2 O -0.661503 3 O -0.666496 4 H -0.008204 5 H 0.283069 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.044930 2 O -0.378434 3 O -0.666496 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.6982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4266 Y= 0.0301 Z= 0.0429 Tot= 1.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7057 YY= -13.4298 ZZ= -16.5996 XY= -2.6590 XZ= -0.0034 YZ= 0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7939 YY= 3.4819 ZZ= 0.3121 XY= -2.6590 XZ= -0.0034 YZ= 0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3318 YYY= -2.2908 ZZZ= 0.0443 XYY= 2.9274 XXY= -2.2872 XXZ= 0.0434 XZZ= -0.0924 YZZ= -0.6155 YYZ= 0.0217 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0285 YYYY= -27.4007 ZZZZ= -12.6199 XXXY= -3.5241 XXXZ= -0.0058 YYYX= -3.7813 YYYZ= 0.0111 ZZZX= -0.0035 ZZZY= 0.0070 XXYY= -19.6136 XXZZ= -18.9827 YYZZ= -7.6854 XXYZ= -0.0047 YYXZ= -0.0022 ZZXY= -0.2047 N-N= 6.998096304004D+01 E-N=-5.860642496323D+02 KE= 1.881393805640D+02 Exact polarizability: 20.974 0.133 19.151 -0.003 -0.003 8.842 Approx polarizability: 35.880 3.667 25.722 -0.013 -0.006 11.878 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021298 -0.000002558 0.000588804 2 8 -0.000023797 0.000047054 -0.000732944 3 8 -0.000005849 -0.000007951 -0.000685784 4 1 0.000020703 -0.000006909 0.000161205 5 1 -0.000012355 -0.000029635 0.000668719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732944 RMS 0.000349496 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= 9.5811416920D-06 Isotropic polarizability= 16.32 Bohr**3. 1 2 3 1 0.209744D+02 2 0.132339D+00 0.191523D+02 3 0.134286D-03 -0.255358D-03 0.884199D+01 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.0257971826D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.7593116632D-04 Max difference in off-diagonal hyperpolarizabilities= 2.0249836565D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.961207D+01 K= 2 block: 1 2 1 0.629081D+00 2 0.250433D+02 0.172700D+02 K= 3 block: 1 2 3 1 0.251707D-02 2 -0.306373D-02 0.920123D-02 3 0.157220D+01 0.130664D+01 -0.388649D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0012 -0.0010 8.7778 9.5210 22.9402 Low frequencies --- 626.3344 709.2669 1054.3737 Diagonal vibrational polarizability: 7.6361242 3.5296377 8.2421792 Diagonal vibrational hyperpolarizability: 14.1871839 1.5864510 0.0133944 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 -- 626.3344 709.2662 1054.3737 Red. masses -- 3.4313 1.2667 1.5605 Frc consts -- 0.7931 0.3754 1.0221 IR Inten -- 49.4966 153.6528 0.9294 Raman Activ -- 4.2390 2.2916 2.3980 Depolar (P) -- 0.5999 0.7500 0.7500 Depolar (U) -- 0.7500 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.23 0.00 0.00 0.00 -0.09 0.00 0.00 0.21 2 8 0.20 0.08 0.00 0.00 0.00 0.09 0.00 0.00 -0.03 3 8 -0.25 0.11 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 4 1 0.09 -0.23 0.00 0.00 0.00 -0.18 0.00 0.00 -0.96 5 1 0.87 0.03 0.00 0.00 0.00 -0.97 0.00 0.00 -0.15 4 5 6 A A A Frequencies -- 1146.6125 1325.5627 1422.9436 Red. masses -- 3.2090 1.7779 1.1462 Frc consts -- 2.4857 1.8406 1.3673 IR Inten -- 238.3789 8.9920 4.3869 Raman Activ -- 2.1040 0.7716 9.9585 Depolar (P) -- 0.2114 0.3754 0.6533 Depolar (U) -- 0.3490 0.5459 0.7903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.17 0.00 0.15 -0.18 0.00 0.02 -0.02 0.00 2 8 0.30 -0.08 0.00 -0.01 0.10 0.00 -0.02 -0.04 0.00 3 8 -0.10 -0.05 0.00 -0.03 0.04 0.00 0.05 0.06 0.00 4 1 -0.51 0.17 0.00 -0.24 -0.18 0.00 -0.95 -0.01 0.00 5 1 -0.74 -0.02 0.00 -0.91 0.14 0.00 0.28 -0.05 0.00 7 8 9 A A A Frequencies -- 1855.8020 3087.4472 3667.3443 Red. masses -- 8.0360 1.0925 1.0636 Frc consts -- 16.3063 6.1356 8.4284 IR Inten -- 315.0657 53.8266 40.4925 Raman Activ -- 5.6647 103.8374 77.1340 Depolar (P) -- 0.2137 0.2864 0.2957 Depolar (U) -- 0.3522 0.4452 0.4564 Atom AN X Y Z X Y Z X Y Z 1 6 0.55 0.31 0.00 0.01 0.09 0.00 0.00 0.00 0.00 2 8 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 8 -0.35 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.36 0.40 0.00 -0.02 -1.00 0.00 0.00 -0.02 0.00 5 1 0.37 -0.04 0.00 0.01 0.02 0.00 -0.05 -1.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 46.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 23.29065 150.68916 173.97982 X 0.99941 -0.03445 0.00000 Y 0.03445 0.99941 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.71882 0.57478 0.49784 Rotational constants (GHZ): 77.48778 11.97658 10.37328 Zero-point vibrational energy 89096.0 (Joules/Mol) 21.29445 (Kcal/Mol) Vibrational temperatures: 901.15 1020.47 1517.01 1649.72 1907.19 (Kelvin) 2047.30 2670.08 4442.14 5276.48 Zero-point correction= 0.033935 (Hartree/Particle) Thermal correction to Energy= 0.037091 Thermal correction to Enthalpy= 0.038035 Thermal correction to Gibbs Free Energy= 0.009852 Sum of electronic and zero-point Energies= -189.721526 Sum of electronic and thermal Energies= -189.718370 Sum of electronic and thermal Enthalpies= -189.717425 Sum of electronic and thermal Free Energies= -189.745608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.275 8.568 59.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 21.040 Vibrational 21.497 2.606 0.872 Q Log10(Q) Ln(Q) Total Bot 0.293895D-04 -4.531807 -10.434872 Total V=0 0.119431D+12 11.077117 25.506005 Vib (Bot) 0.270892D-15 -15.567204 -35.844813 Vib (V=0) 0.110083D+01 0.041720 0.096064 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122651D+08 7.088670 16.322265 Rotational 0.884561D+04 3.946728 9.087676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019974 -0.000004828 -0.000001777 2 8 -0.000019462 0.000049639 0.000008861 3 8 -0.000005480 -0.000006265 0.000003316 4 1 0.000019888 -0.000009888 -0.000003294 5 1 -0.000014920 -0.000028659 -0.000007106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049639 RMS 0.000018304 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000020( 1) -0.000005( 6) -0.000002( 11) 2 O -0.000019( 2) 0.000050( 7) 0.000009( 12) 3 O -0.000005( 3) -0.000006( 8) 0.000003( 13) 4 H 0.000020( 4) -0.000010( 9) -0.000003( 14) 5 H -0.000015( 5) -0.000029( 10) -0.000007( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000049639 RMS 0.000018304 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 0.91951 Y1 0.20951 0.81871 Z1 0.00180 -0.00695 0.19151 X2 -0.25157 0.06452 -0.00203 0.42050 Y2 0.09802 -0.18441 0.00224 -0.02068 0.60947 Z2 -0.00248 0.00203 -0.06142 0.00261 -0.00771 X3 -0.62226 -0.30055 0.00051 -0.10067 -0.00640 Y3 -0.29220 -0.29875 0.00115 0.00851 0.04276 Z3 0.00040 0.00110 -0.07240 -0.00092 -0.00022 X4 -0.05602 -0.02864 0.00042 -0.00205 0.03660 Y4 -0.01902 -0.29887 0.00297 0.00600 -0.02278 Z4 0.00030 0.00291 -0.06342 -0.00016 0.00066 X5 0.01034 0.05515 -0.00071 -0.06620 -0.10754 Y5 0.00369 -0.03667 0.00059 -0.05835 -0.44504 Z5 -0.00001 0.00090 0.00574 0.00049 0.00503 Z2 X3 Y3 Z3 X4 Z2 0.04237 X3 -0.00073 0.73078 Y3 -0.00012 0.33205 0.26397 Z3 0.02950 0.00002 -0.00101 0.02920 X4 -0.00056 -0.00957 -0.03984 0.00033 0.07297 Y4 0.00047 -0.01739 -0.01286 0.00034 0.02755 Z4 0.00981 0.00004 0.00020 0.02101 -0.00007 X5 0.00115 0.00172 -0.00852 0.00017 -0.00533 Y5 0.00533 -0.00772 0.00488 -0.00021 0.00433 Z5 -0.02025 0.00016 -0.00022 -0.00731 -0.00013 Y4 Z4 X5 Y5 Z5 Y4 0.33438 Z4 -0.00388 0.02597 X5 0.00286 -0.00011 0.05947 Y5 0.00013 0.00011 0.05805 0.47670 Z5 0.00010 0.00663 -0.00051 -0.00582 0.01519 Eigenvalues --- 0.03489 0.04451 0.11484 0.23516 0.23599 Eigenvalues --- 0.53923 0.73444 1.01476 1.80600 Angle between quadratic step and forces= 61.53 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000004 0.000046 0.000010 -0.000018 0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.18418 0.00002 0.00000 0.00001 -0.00001 -0.18418 Y1 0.77544 0.00000 0.00000 0.00000 -0.00001 0.77543 Z1 -0.01136 0.00000 0.00000 0.00000 0.00004 -0.01132 X2 2.09487 -0.00002 0.00000 -0.00005 -0.00004 2.09483 Y2 -0.35938 0.00005 0.00000 0.00007 0.00011 -0.35927 Z2 0.01779 0.00001 0.00000 0.00011 0.00020 0.01798 X3 -2.18829 -0.00001 0.00000 0.00003 0.00003 -2.18826 Y3 -0.30449 -0.00001 0.00000 -0.00007 -0.00011 -0.30460 Z3 -0.00969 0.00000 0.00000 0.00003 0.00004 -0.00965 X4 0.07348 0.00002 0.00000 0.00017 0.00012 0.07360 Y4 2.83722 -0.00001 0.00000 -0.00004 -0.00004 2.83718 Z4 -0.03681 0.00000 0.00000 -0.00014 -0.00010 -0.03691 X5 1.77893 -0.00001 0.00000 -0.00015 -0.00011 1.77882 Y5 -2.17895 -0.00003 0.00000 0.00002 0.00005 -2.17890 Z5 0.04020 -0.00001 0.00000 -0.00026 -0.00018 0.04002 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-6.021101D-09 Optimization completed. -- Stationary point found. 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 00:33:21 2011.