Entering Gaussian System, Link 0=g03 Input=a0006.gjf Output=a0006.log Initial command: l1.exe .\gxx.inp a0006.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3944. 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 10-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------------------- 1-Propanol(Propyl alcohol n-Propyl alcohol) ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77568 -0.69585 -0.01199 C -0.24366 -0.69379 0.01114 C 0.34955 0.71594 0.00565 H -2.17055 -1.71739 -0.01859 H -2.16313 -0.18398 -0.90153 H -2.18647 -0.18669 0.86829 H 0.13815 -1.24514 -0.86184 H 0.12662 -1.22149 0.89894 H -0.00251 1.26871 -0.88242 H 0.00595 1.27182 0.88542 O 1.77044 0.72399 0.08532 H 2.10719 0.26445 -0.69962 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 -1.775676 -0.695853 -0.011989 2 6 0 -0.243664 -0.693787 0.011140 3 6 0 0.349551 0.715941 0.005650 4 1 0 -2.170549 -1.717391 -0.018591 5 1 0 -2.163131 -0.183981 -0.901530 6 1 0 -2.186465 -0.186695 0.868285 7 1 0 0.138147 -1.245138 -0.861837 8 1 0 0.126620 -1.221491 0.898937 9 1 0 -0.002506 1.268706 -0.882419 10 1 0 0.005947 1.271821 0.885420 11 8 0 1.770436 0.723990 0.085318 12 1 0 2.107188 0.264448 -0.699621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532188 0.000000 3 C 2.551483 1.529466 0.000000 4 H 1.095220 2.182094 3.503226 0.000000 5 H 1.097004 2.185686 2.818937 1.769458 0.000000 6 H 1.096756 2.183189 2.826706 1.769134 1.769972 7 H 2.164873 1.100843 2.154775 2.502831 2.534464 8 H 2.173663 1.097163 2.145064 2.522847 3.092098 9 H 2.785907 2.169789 1.103703 3.789906 2.603645 10 H 2.802011 2.165707 1.095929 3.806541 3.165035 11 O 3.821038 2.464182 1.423140 4.637079 4.155867 12 H 4.058529 2.636267 1.946932 4.763457 4.298544 6 7 8 9 10 6 H 0.000000 7 H 3.085036 0.000000 8 H 2.534187 1.760971 0.000000 9 H 3.154812 2.517860 3.064471 0.000000 10 H 2.633293 3.066833 2.496267 1.767861 0.000000 11 O 4.135148 2.727441 2.673762 2.092021 2.013381 12 H 4.593182 2.486421 2.947211 2.343663 2.818221 11 12 11 O 0.000000 12 H 0.969902 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902993 -0.125344 0.016918 2 6 0 -0.515784 0.522324 -0.044514 3 6 0 0.621054 -0.498383 0.026359 4 1 0 -2.695138 0.629822 -0.024758 5 1 0 -2.037073 -0.696898 0.943615 6 1 0 -2.056643 -0.814485 -0.822338 7 1 0 -0.406304 1.236801 0.785783 8 1 0 -0.403983 1.100987 -0.969941 9 1 0 0.536415 -1.091917 0.953027 10 1 0 0.548086 -1.201139 -0.811418 11 8 0 1.910340 0.093145 -0.088371 12 1 0 2.018260 0.700086 0.660419 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1082773 3.7317313 3.5049838 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.596136401668 -0.236866728986 0.031969560496 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 -3.596136401668 -0.236866728986 0.031969560496 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 -3.596136401668 -0.236866728986 0.031969560496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.596136401668 -0.236866728986 0.031969560496 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.974689846061 0.987049914238 -0.084118846948 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.974689846061 0.987049914238 -0.084118846948 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.974689846061 0.987049914238 -0.084118846948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.974689846061 0.987049914238 -0.084118846948 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.173622211070 -0.941807577295 0.049811780081 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 C3 Shell 10 SP 3 bf 32 - 35 1.173622211070 -0.941807577295 0.049811780081 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 C3 Shell 11 SP 1 bf 36 - 39 1.173622211070 -0.941807577295 0.049811780081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.173622211070 -0.941807577295 0.049811780081 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -5.093073244282 1.190191941163 -0.046786620716 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 -5.093073244282 1.190191941163 -0.046786620716 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.849510055857 -1.316945631426 1.783173856175 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 -3.849510055857 -1.316945631426 1.783173856175 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.886491410484 -1.539153511947 -1.553993943769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.886491410484 -1.539153511947 -1.553993943769 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.767804095502 2.337215811836 1.484914809260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.767804095502 2.337215811836 1.484914809260 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.763417123377 2.080564342701 -1.832922941119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.763417123377 2.080564342701 -1.832922941119 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 1.013676905591 -2.063424521276 1.800960570077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 1.013676905591 -2.063424521276 1.800960570077 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 1.035733021320 -2.269823053497 -1.533358281840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 1.035733021320 -2.269823053497 -1.533358281840 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 27 S 6 bf 60 - 60 3.610019053348 0.176018813088 -0.166996718935 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 O11 Shell 28 SP 3 bf 61 - 64 3.610019053348 0.176018813088 -0.166996718935 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 O11 Shell 29 SP 1 bf 65 - 68 3.610019053348 0.176018813088 -0.166996718935 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 30 D 1 bf 69 - 74 3.610019053348 0.176018813088 -0.166996718935 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 3.813957795757 1.322970470007 1.248011341644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 3.813957795757 1.322970470007 1.248011341644 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8187911942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 5071478. 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) = -194.348155725 A.U. after 12 cycles Convg = 0.3727D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4714294. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 9 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 190 with in-core refinement. Isotropic polarizability for W= 0.000000 36.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13789 -10.22510 -10.18259 -10.17911 -1.00954 Alpha occ. eigenvalues -- -0.77568 -0.67043 -0.59604 -0.50130 -0.45953 Alpha occ. eigenvalues -- -0.41993 -0.41244 -0.38370 -0.35245 -0.34268 Alpha occ. eigenvalues -- -0.31657 -0.26098 Alpha virt. eigenvalues -- 0.07704 0.09643 0.13458 0.14401 0.16749 Alpha virt. eigenvalues -- 0.17447 0.18768 0.19635 0.23071 0.23973 Alpha virt. eigenvalues -- 0.26337 0.51896 0.54164 0.54780 0.55290 Alpha virt. eigenvalues -- 0.60848 0.66828 0.68229 0.69889 0.76081 Alpha virt. eigenvalues -- 0.80575 0.86102 0.87220 0.89414 0.89806 Alpha virt. eigenvalues -- 0.92844 0.93573 0.95839 0.99010 1.03775 Alpha virt. eigenvalues -- 1.04945 1.17517 1.34976 1.42864 1.44550 Alpha virt. eigenvalues -- 1.52901 1.60410 1.64499 1.80533 1.83220 Alpha virt. eigenvalues -- 1.91376 1.94885 1.96670 1.98276 2.11617 Alpha virt. eigenvalues -- 2.16192 2.25424 2.27051 2.32701 2.40841 Alpha virt. eigenvalues -- 2.43052 2.49477 2.57960 2.73640 2.87285 Alpha virt. eigenvalues -- 3.75650 4.15009 4.29738 4.47030 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13789 -10.22510 -10.18259 -10.17911 -1.00954 1 1 C 1S 0.00002 -0.00012 0.03021 0.99247 -0.00271 2 2S 0.00006 -0.00025 0.00125 0.04992 0.00580 3 2PX 0.00004 -0.00012 -0.00007 0.00006 0.00408 4 2PY -0.00002 0.00007 -0.00009 -0.00004 0.00050 5 2PZ 0.00001 -0.00001 0.00001 0.00001 0.00006 6 3S -0.00029 0.00086 0.00444 -0.01715 0.00306 7 3PX -0.00028 0.00042 0.00203 -0.00103 -0.00272 8 3PY 0.00014 -0.00029 0.00093 -0.00018 0.00328 9 3PZ 0.00005 0.00006 -0.00010 0.00003 -0.00034 10 4XX 0.00001 -0.00005 -0.00064 -0.00918 0.00051 11 4YY 0.00004 -0.00004 -0.00049 -0.00909 0.00029 12 4ZZ 0.00002 -0.00012 -0.00037 -0.00908 -0.00007 13 4XY 0.00000 0.00000 -0.00016 -0.00006 0.00038 14 4XZ 0.00001 0.00000 0.00001 0.00001 0.00001 15 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00000 16 2 C 1S 0.00001 0.00242 0.99256 -0.03045 -0.01679 17 2S 0.00008 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(A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.77568 -0.67043 -0.59604 -0.50130 -0.45953 1 1 C 1S -0.12134 0.13311 0.07922 0.00314 -0.00459 2 2S 0.23026 -0.25697 -0.15855 -0.00635 0.00971 3 2PX 0.05464 0.04330 0.09885 0.03188 -0.07935 4 2PY 0.01918 0.00086 0.07626 -0.05963 0.09567 5 2PZ -0.00161 -0.00097 -0.00382 0.06778 0.17840 6 3S 0.18749 -0.25749 -0.15992 -0.00794 0.00834 7 3PX 0.00714 0.01343 0.03511 0.01725 -0.03892 8 3PY 0.00179 0.00293 0.02798 -0.02708 0.04378 9 3PZ -0.00015 -0.00030 -0.00348 0.02551 0.07686 10 4XX 0.00469 0.00558 0.00884 0.00022 -0.00049 11 4YY -0.00068 -0.00138 -0.00090 -0.00249 0.00263 12 4ZZ -0.00170 -0.00178 -0.00565 0.00214 -0.00147 13 4XY 0.00267 0.00310 0.00876 -0.00024 -0.00248 14 4XZ -0.00024 -0.00029 -0.00064 0.00229 0.00335 15 4YZ -0.00008 -0.00006 -0.00044 -0.00162 -0.00715 16 2 C 1S -0.14818 -0.02128 -0.12117 0.01581 0.00333 17 2S 0.28217 0.04233 0.24349 -0.03001 -0.00763 18 2PX -0.02047 0.13792 0.03555 0.02957 -0.01325 19 2PY -0.03784 -0.02577 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0.00002 0.00002 0.00000 0.00000 0.00000 71 4ZZ 0.00000 -0.00001 -0.00001 0.00002 0.00001 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00001 0.00003 0.00007 -0.00002 74 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 75 12 H 1S 0.00009 0.00001 0.00009 0.00011 0.00007 76 2S 0.00059 0.00033 -0.00001 0.00018 0.00016 46 47 48 49 50 46 4 H 1S 0.21167 47 2S 0.10780 0.14008 48 5 H 1S -0.00042 -0.00623 0.21164 49 2S -0.00653 -0.01791 0.10925 0.14636 50 6 H 1S -0.00042 -0.00622 -0.00044 -0.00666 0.21147 51 2S -0.00642 -0.01775 -0.00660 -0.01899 0.10828 52 7 H 1S -0.00001 -0.00049 -0.00001 -0.00056 0.00000 53 2S -0.00054 -0.00257 -0.00055 -0.00327 0.00038 54 8 H 1S -0.00001 -0.00040 0.00000 0.00040 -0.00001 55 2S -0.00046 -0.00200 0.00035 0.00429 -0.00056 56 9 H 1S 0.00000 0.00000 0.00000 0.00044 0.00000 57 2S -0.00001 -0.00017 0.00038 0.00461 -0.00001 58 10 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 59 2S -0.00001 -0.00015 -0.00001 -0.00041 0.00037 60 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 0.00000 0.00000 0.00001 0.00000 66 3PX 0.00000 -0.00005 0.00000 0.00002 0.00000 67 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 68 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 69 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.14329 52 7 H 1S 0.00040 0.21528 53 2S 0.00449 0.11790 0.17137 54 8 H 1S -0.00061 -0.00049 -0.00797 0.21358 55 2S -0.00334 -0.00751 -0.02452 0.11012 0.15587 56 9 H 1S -0.00003 -0.00001 -0.00087 0.00000 0.00049 57 2S -0.00045 -0.00077 -0.00543 0.00042 0.00593 58 10 H 1S 0.00039 0.00000 0.00046 -0.00001 -0.00096 59 2S 0.00398 0.00041 0.00513 -0.00079 -0.00551 60 11 O 1S 0.00000 0.00000 0.00001 0.00000 -0.00001 61 2S 0.00000 0.00000 -0.00014 0.00000 0.00012 62 2PX 0.00000 0.00000 0.00009 0.00000 -0.00017 63 2PY 0.00000 0.00000 0.00006 0.00000 0.00023 64 2PZ 0.00000 0.00000 0.00013 0.00000 0.00030 65 3S -0.00002 -0.00010 -0.00254 -0.00005 0.00164 66 3PX 0.00002 -0.00019 0.00091 -0.00027 -0.00064 67 3PY 0.00000 -0.00006 0.00027 -0.00001 0.00165 68 3PZ 0.00000 -0.00004 0.00058 -0.00003 0.00180 69 4XX 0.00000 0.00000 0.00002 0.00000 -0.00008 70 4YY 0.00000 0.00000 0.00006 0.00000 0.00003 71 4ZZ 0.00000 0.00000 0.00005 0.00000 -0.00007 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 75 12 H 1S 0.00000 0.00000 0.00073 0.00000 -0.00012 76 2S 0.00002 0.00058 0.00498 -0.00001 -0.00076 56 57 58 59 60 56 9 H 1S 0.22001 57 2S 0.12457 0.19372 58 10 H 1S -0.00054 -0.00923 0.21910 59 2S -0.00830 -0.02890 0.11175 0.15061 60 11 O 1S 0.00000 -0.00007 0.00000 0.00019 2.07489 61 2S -0.00002 0.00062 -0.00009 -0.00257 -0.04129 62 2PX -0.00004 -0.00118 -0.00003 -0.00021 0.00000 63 2PY -0.00012 -0.00305 -0.00011 -0.00181 0.00000 64 2PZ -0.00012 -0.00376 -0.00008 -0.00183 0.00000 65 3S 0.00023 0.01121 -0.00349 -0.01740 -0.03962 66 3PX -0.00036 -0.00222 0.00020 0.00161 0.00000 67 3PY -0.00312 -0.01356 -0.00177 -0.00513 0.00000 68 3PZ -0.00336 -0.01606 -0.00151 -0.00649 0.00000 69 4XX -0.00001 -0.00037 0.00002 -0.00001 -0.00047 70 4YY 0.00001 0.00022 0.00006 0.00053 -0.00054 71 4ZZ -0.00003 -0.00076 0.00002 0.00059 -0.00051 72 4XY 0.00002 -0.00003 0.00007 0.00010 0.00000 73 4XZ 0.00003 -0.00001 0.00004 0.00006 0.00000 74 4YZ 0.00002 0.00006 0.00005 0.00017 0.00000 75 12 H 1S -0.00002 -0.00124 0.00000 0.00092 -0.00105 76 2S -0.00053 -0.00437 0.00084 0.00613 0.00120 61 62 63 64 65 61 2S 0.50489 62 2PX 0.00000 0.62842 63 2PY 0.00000 0.00000 0.70040 64 2PZ 0.00000 0.00000 0.00000 0.68957 65 3S 0.43338 0.00000 0.00000 0.00000 0.72082 66 3PX 0.00000 0.20615 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.23240 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.22828 0.00000 69 4XX -0.00220 0.00000 0.00000 0.00000 -0.00673 70 4YY -0.00005 0.00000 0.00000 0.00000 -0.00031 71 4ZZ -0.00059 0.00000 0.00000 0.00000 -0.00912 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.01833 0.00076 0.03444 0.05438 0.00310 76 2S -0.01551 0.00032 0.01111 0.01718 -0.06295 66 67 68 69 70 66 3PX 0.27730 67 3PY 0.00000 0.31572 68 3PZ 0.00000 0.00000 0.30639 69 4XX 0.00000 0.00000 0.00000 0.00193 70 4YY 0.00000 0.00000 0.00000 -0.00004 0.00057 71 4ZZ 0.00000 0.00000 0.00000 -0.00012 0.00007 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S -0.00051 0.03686 0.06504 -0.00070 0.00172 76 2S -0.00023 0.01909 0.03334 -0.00090 0.00164 71 72 73 74 75 71 4ZZ 0.00333 72 4XY 0.00000 0.00088 73 4XZ 0.00000 0.00000 0.00145 74 4YZ 0.00000 0.00000 0.00000 0.00191 75 12 H 1S 0.00730 -0.00014 -0.00023 0.00556 0.19922 76 2S 0.00476 -0.00002 -0.00002 0.00053 0.06909 76 76 2S 0.07352 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67567 3 2PX 0.69617 4 2PY 0.71097 5 2PZ 0.71529 6 3S 0.63937 7 3PX 0.30067 8 3PY 0.33904 9 3PZ 0.35322 10 4XX -0.00061 11 4YY -0.00009 12 4ZZ 0.00482 13 4XY 0.00978 14 4XZ 0.00262 15 4YZ 0.01093 16 2 C 1S 1.99208 17 2S 0.68113 18 2PX 0.69234 19 2PY 0.69695 20 2PZ 0.71659 21 3S 0.59587 22 3PX 0.23751 23 3PY 0.29364 24 3PZ 0.33953 25 4XX -0.00407 26 4YY -0.00302 27 4ZZ 0.00539 28 4XY 0.00911 29 4XZ 0.00363 30 4YZ 0.01383 31 3 C 1S 1.99197 32 2S 0.68975 33 2PX 0.60179 34 2PY 0.69455 35 2PZ 0.74421 36 3S 0.53124 37 3PX 0.14021 38 3PY 0.25453 39 3PZ 0.32401 40 4XX 0.00446 41 4YY -0.00225 42 4ZZ 0.00565 43 4XY 0.01650 44 4XZ 0.00773 45 4YZ 0.01633 46 4 H 1S 0.52623 47 2S 0.32467 48 5 H 1S 0.52653 49 2S 0.32949 50 6 H 1S 0.52625 51 2S 0.32642 52 7 H 1S 0.53148 53 2S 0.34652 54 8 H 1S 0.52881 55 2S 0.32275 56 9 H 1S 0.53720 57 2S 0.34718 58 10 H 1S 0.53638 59 2S 0.31922 60 11 O 1S 1.99246 61 2S 0.90203 62 2PX 0.92195 63 2PY 1.00200 64 2PZ 0.99376 65 3S 0.97983 66 3PX 0.56148 67 3PY 0.61445 68 3PZ 0.61996 69 4XX 0.00373 70 4YY 0.00176 71 4ZZ 0.00530 72 4XY 0.00312 73 4XZ 0.00398 74 4YZ 0.00898 75 12 H 1S 0.48179 76 2S 0.13337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092959 0.324076 -0.035610 0.371333 0.378336 0.380301 2 C 0.324076 5.075398 0.375296 -0.022425 -0.036180 -0.036112 3 C -0.035610 0.375296 4.787629 0.003390 -0.004505 -0.004380 4 H 0.371333 -0.022425 0.003390 0.567356 -0.031086 -0.030811 5 H 0.378336 -0.036180 -0.004505 -0.031086 0.576500 -0.032682 6 H 0.380301 -0.036112 -0.004380 -0.030811 -0.032682 0.571320 7 H -0.034777 0.368721 -0.039541 -0.003602 -0.004395 0.005270 8 H -0.031512 0.370021 -0.036999 -0.002861 0.005042 -0.004517 9 H 0.002543 -0.057779 0.361168 -0.000172 0.005430 -0.000489 10 H -0.001238 -0.041505 0.380178 -0.000158 -0.000444 0.004747 11 O 0.003341 -0.044358 0.266680 -0.000060 0.000003 0.000004 12 H -0.000054 -0.004634 -0.032618 -0.000001 0.000001 0.000022 7 8 9 10 11 12 1 C -0.034777 -0.031512 0.002543 -0.001238 0.003341 -0.000054 2 C 0.368721 0.370021 -0.057779 -0.041505 -0.044358 -0.004634 3 C -0.039541 -0.036999 0.361168 0.380178 0.266680 -0.032618 4 H -0.003602 -0.002861 -0.000172 -0.000158 -0.000060 -0.000001 5 H -0.004395 0.005042 0.005430 -0.000444 0.000003 0.000001 6 H 0.005270 -0.004517 -0.000489 0.004747 0.000004 0.000022 7 H 0.622444 -0.040477 -0.007072 0.005999 -0.000870 0.006296 8 H -0.040477 0.589702 0.006845 -0.007266 0.004475 -0.000891 9 H -0.007072 0.006845 0.662880 -0.046976 -0.035836 -0.006161 10 H 0.005999 -0.007266 -0.046976 0.593212 -0.038828 0.007886 11 O -0.000870 0.004475 -0.035836 -0.038828 8.225848 0.234395 12 H 0.006296 -0.000891 -0.006161 0.007886 0.234395 0.410921 Mulliken atomic charges: 1 1 C -0.449698 2 C -0.270518 3 C -0.020689 4 H 0.149097 5 H 0.143980 6 H 0.147327 7 H 0.122005 8 H 0.148439 9 H 0.115619 10 H 0.144394 11 O -0.614795 12 H 0.384838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009294 2 C -0.000074 3 C 0.239324 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.229957 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.089182 2 C 0.075696 3 C 0.543867 4 H -0.030079 5 H -0.028319 6 H -0.027091 7 H -0.066556 8 H -0.044405 9 H -0.100480 10 H -0.047467 11 O -0.597657 12 H 0.233307 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003694 2 C -0.035264 3 C 0.395920 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.364349 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.1459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1625 Y= 0.4558 Z= 1.1621 Tot= 1.7058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6161 YY= -25.5210 ZZ= -25.3296 XY= 1.4416 XZ= 2.8493 YZ= 1.2049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7939 YY= 1.3012 ZZ= 1.4927 XY= 1.4416 XZ= 2.8493 YZ= 1.2049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0573 YYY= 1.2248 ZZZ= 0.5154 XYY= 4.2780 XXY= 5.0804 XXZ= 5.8174 XZZ= 4.1713 YZZ= 0.2866 YYZ= 0.3229 XYZ= 2.2664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.4741 YYYY= -76.1104 ZZZZ= -46.7914 XXXY= 8.6676 XXXZ= 13.1963 YYYX= 2.5605 YYYZ= 1.6761 ZZZX= 1.9123 ZZZY= 0.9597 XXYY= -69.5256 XXZZ= -66.3127 YYZZ= -18.6441 XXYZ= 4.6377 YYXZ= 1.6178 ZZXY= 2.2486 N-N= 1.298187911942D+02 E-N=-7.122078201098D+02 KE= 1.925293742873D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13789 29.02907 2 (A)--O -10.22510 15.88693 3 (A)--O -10.18259 15.88430 4 (A)--O -10.17911 15.88272 5 (A)--O -1.00954 2.49680 6 (A)--O -0.77568 1.40392 7 (A)--O -0.67043 1.53475 8 (A)--O -0.59604 1.34296 9 (A)--O -0.50130 1.38432 10 (A)--O -0.45953 1.14682 11 (A)--O -0.41993 1.20369 12 (A)--O -0.41244 1.36567 13 (A)--O -0.38370 1.29107 14 (A)--O -0.35245 1.24647 15 (A)--O -0.34268 1.27282 16 (A)--O -0.31657 1.71126 17 (A)--O -0.26098 2.18111 18 (A)--V 0.07704 1.15610 19 (A)--V 0.09643 1.03570 20 (A)--V 0.13458 0.93721 21 (A)--V 0.14401 0.94361 22 (A)--V 0.16749 1.19457 23 (A)--V 0.17447 1.04958 24 (A)--V 0.18768 0.93153 25 (A)--V 0.19635 1.02454 26 (A)--V 0.23071 2.04105 27 (A)--V 0.23973 1.47815 28 (A)--V 0.26337 1.58000 29 (A)--V 0.51896 2.00146 30 (A)--V 0.54164 1.73159 31 (A)--V 0.54780 1.75701 32 (A)--V 0.55290 2.02683 33 (A)--V 0.60848 1.80678 34 (A)--V 0.66828 2.59651 35 (A)--V 0.68229 2.59427 36 (A)--V 0.69889 2.00663 37 (A)--V 0.76081 2.46325 38 (A)--V 0.80575 2.64505 39 (A)--V 0.86102 2.75410 40 (A)--V 0.87220 2.66093 41 (A)--V 0.89414 2.72075 42 (A)--V 0.89806 2.59345 43 (A)--V 0.92844 2.60723 44 (A)--V 0.93573 2.57543 45 (A)--V 0.95839 2.65280 46 (A)--V 0.99010 2.22663 47 (A)--V 1.03775 2.91794 48 (A)--V 1.04945 3.15971 49 (A)--V 1.17517 2.88425 50 (A)--V 1.34976 2.44295 51 (A)--V 1.42864 2.44938 52 (A)--V 1.44550 2.60455 53 (A)--V 1.52901 2.66867 54 (A)--V 1.60410 2.71663 55 (A)--V 1.64499 2.73118 56 (A)--V 1.80533 2.86225 57 (A)--V 1.83220 3.00408 58 (A)--V 1.91376 3.30437 59 (A)--V 1.94885 3.38700 60 (A)--V 1.96670 3.34857 61 (A)--V 1.98276 3.22087 62 (A)--V 2.11617 3.64858 63 (A)--V 2.16192 3.50513 64 (A)--V 2.25424 3.60032 65 (A)--V 2.27051 3.59315 66 (A)--V 2.32701 3.66632 67 (A)--V 2.40841 3.76602 68 (A)--V 2.43052 3.79202 69 (A)--V 2.49477 3.86262 70 (A)--V 2.57960 4.15569 71 (A)--V 2.73640 4.26922 72 (A)--V 2.87285 4.58413 73 (A)--V 3.75650 10.36036 74 (A)--V 4.15009 10.20608 75 (A)--V 4.29738 10.26476 76 (A)--V 4.47030 10.31668 Total kinetic energy from orbitals= 1.925293742873D+02 Exact polarizability: 40.389 1.291 35.353 0.565 1.131 34.397 Approx polarizability: 47.936 2.093 46.923 -0.069 2.014 47.910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069909 0.000019748 0.000005554 2 6 -0.000061256 -0.000000105 0.000001247 3 6 -0.000100531 0.000031473 -0.000046430 4 1 -0.000023992 0.000004192 0.000005581 5 1 -0.000005902 -0.000005714 -0.000007285 6 1 -0.000003486 0.000007686 0.000004600 7 1 0.000012927 0.000006080 0.000026292 8 1 0.000005568 -0.000014807 0.000005907 9 1 0.000014582 -0.000022764 0.000000880 10 1 0.000023777 -0.000019012 -0.000023011 11 8 0.000088150 -0.000023587 0.000026234 12 1 -0.000019746 0.000016809 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100531 RMS 0.000031714 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000070( 1) 0.000020( 13) 0.000006( 25) 2 C -0.000061( 2) 0.000000( 14) 0.000001( 26) 3 C -0.000101( 3) 0.000031( 15) -0.000046( 27) 4 H -0.000024( 4) 0.000004( 16) 0.000006( 28) 5 H -0.000006( 5) -0.000006( 17) -0.000007( 29) 6 H -0.000003( 6) 0.000008( 18) 0.000005( 30) 7 H 0.000013( 7) 0.000006( 19) 0.000026( 31) 8 H 0.000006( 8) -0.000015( 20) 0.000006( 32) 9 H 0.000015( 9) -0.000023( 21) 0.000001( 33) 10 H 0.000024( 10) -0.000019( 22) -0.000023( 34) 11 O 0.000088( 11) -0.000024( 23) 0.000026( 35) 12 H -0.000020( 12) 0.000017( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000100531 RMS 0.000031714 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8187911942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 129.8187911942 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= 5071424. SCF Done: E(RB+HF-LYP) = -194.349092080 A.U. after 9 cycles Convg = 0.3712D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14166 -10.22627 -10.18086 -10.17365 -1.01314 Alpha occ. eigenvalues -- -0.77343 -0.66895 -0.59475 -0.50296 -0.45867 Alpha occ. eigenvalues -- -0.41887 -0.41092 -0.38108 -0.34978 -0.34042 Alpha occ. eigenvalues -- -0.31803 -0.26383 Alpha virt. eigenvalues -- 0.07331 0.09989 0.13570 0.14579 0.16982 Alpha virt. eigenvalues -- 0.17889 0.19198 0.19682 0.23126 0.24227 Alpha virt. eigenvalues -- 0.26436 0.52110 0.54256 0.55113 0.55470 Alpha virt. eigenvalues -- 0.60963 0.66960 0.68384 0.70058 0.76189 Alpha virt. eigenvalues -- 0.80238 0.86068 0.87394 0.89556 0.90384 Alpha virt. eigenvalues -- 0.92924 0.93662 0.96132 0.99357 1.03423 Alpha virt. eigenvalues -- 1.04607 1.17287 1.35071 1.42972 1.44598 Alpha virt. eigenvalues -- 1.52791 1.60522 1.64344 1.80253 1.83356 Alpha virt. eigenvalues -- 1.91595 1.95045 1.96759 1.98471 2.11539 Alpha virt. eigenvalues -- 2.16202 2.25680 2.27192 2.32878 2.40920 Alpha virt. eigenvalues -- 2.43068 2.49314 2.58017 2.73749 2.87005 Alpha virt. eigenvalues -- 3.75230 4.15261 4.29927 4.47176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087668 0.327014 -0.036319 0.372979 0.378823 0.380821 2 C 0.327014 5.069528 0.377127 -0.022363 -0.036316 -0.036276 3 C -0.036319 0.377127 4.794262 0.003405 -0.004699 -0.004555 4 H 0.372979 -0.022363 0.003405 0.556337 -0.030244 -0.029964 5 H 0.378823 -0.036316 -0.004699 -0.030244 0.573313 -0.032408 6 H 0.380821 -0.036276 -0.004555 -0.029964 -0.032408 0.567935 7 H -0.034420 0.368642 -0.040211 -0.003582 -0.004384 0.005243 8 H -0.031254 0.370237 -0.037602 -0.002850 0.005016 -0.004516 9 H 0.002641 -0.057035 0.361316 -0.000170 0.005377 -0.000490 10 H -0.001098 -0.040987 0.379633 -0.000156 -0.000441 0.004727 11 O 0.003301 -0.044268 0.263745 -0.000059 0.000004 0.000005 12 H -0.000065 -0.004410 -0.033040 -0.000001 0.000002 0.000022 7 8 9 10 11 12 1 C -0.034420 -0.031254 0.002641 -0.001098 0.003301 -0.000065 2 C 0.368642 0.370237 -0.057035 -0.040987 -0.044268 -0.004410 3 C -0.040211 -0.037602 0.361316 0.379633 0.263745 -0.033040 4 H -0.003582 -0.002850 -0.000170 -0.000156 -0.000059 -0.000001 5 H -0.004384 0.005016 0.005377 -0.000441 0.000004 0.000002 6 H 0.005243 -0.004516 -0.000490 0.004727 0.000005 0.000022 7 H 0.623537 -0.040600 -0.007040 0.006005 -0.000916 0.006382 8 H -0.040600 0.590851 0.006837 -0.007241 0.004347 -0.000877 9 H -0.007040 0.006837 0.661946 -0.046874 -0.036064 -0.006160 10 H 0.006005 -0.007241 -0.046874 0.592795 -0.038722 0.007933 11 O -0.000916 0.004347 -0.036064 -0.038722 8.234633 0.233690 12 H 0.006382 -0.000877 -0.006160 0.007933 0.233690 0.414003 Mulliken atomic charges: 1 1 C -0.450092 2 C -0.270894 3 C -0.023060 4 H 0.156668 5 H 0.145958 6 H 0.149456 7 H 0.121344 8 H 0.147653 9 H 0.115716 10 H 0.144426 11 O -0.619696 12 H 0.382522 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001989 2 C -0.001897 3 C 0.237081 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237174 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.086596 2 C 0.076682 3 C 0.543853 4 H -0.022497 5 H -0.026088 6 H -0.024708 7 H -0.067404 8 H -0.045215 9 H -0.100089 10 H -0.047646 11 O -0.603623 12 H 0.230140 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013302 2 C -0.035938 3 C 0.396118 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.373482 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.0325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3563 Y= 0.4495 Z= 1.1594 Tot= 1.8400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4785 YY= -25.5122 ZZ= -25.3234 XY= 1.4138 XZ= 2.8418 YZ= 1.1997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7071 YY= 1.2592 ZZ= 1.4480 XY= 1.4138 XZ= 2.8418 YZ= 1.1997 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5998 YYY= 1.2202 ZZZ= 0.5141 XYY= 4.0959 XXY= 5.1052 XXZ= 5.8012 XZZ= 4.0514 YZZ= 0.2614 YYZ= 0.3163 XYZ= 2.2604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.5621 YYYY= -76.0930 ZZZZ= -46.7672 XXXY= 8.4002 XXXZ= 13.1669 YYYX= 2.5221 YYYZ= 1.6661 ZZZX= 1.8899 ZZZY= 0.9494 XXYY= -69.3217 XXZZ= -66.2020 YYZZ= -18.6368 XXYZ= 4.6154 YYXZ= 1.6103 ZZXY= 2.2638 N-N= 1.298187911942D+02 E-N=-7.122278048321D+02 KE= 1.925305168962D+02 Exact polarizability: 40.288 1.312 35.323 0.582 1.149 34.386 Approx polarizability: 47.784 2.102 46.884 -0.036 2.046 47.900 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004912 -0.000079616 0.000005115 2 6 -0.000050118 -0.000178635 -0.000005858 3 6 -0.001613071 -0.000222453 0.000045064 4 1 0.000187146 -0.000206162 0.000003776 5 1 -0.000064342 0.000097604 -0.000057479 6 1 -0.000051341 0.000098022 0.000050389 7 1 0.000069982 0.000032456 0.000050177 8 1 0.000006978 0.000028357 -0.000048708 9 1 0.000120796 0.000052211 -0.000057326 10 1 0.000029537 0.000044210 0.000027638 11 8 0.001990969 0.000270201 0.000042410 12 1 -0.000621624 0.000063804 -0.000055199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990969 RMS 0.000449439 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8187911942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 129.8187911942 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= 5071424. SCF Done: E(RB+HF-LYP) = -194.347363597 A.U. after 9 cycles Convg = 0.3743D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13415 -10.22394 -10.18464 -10.18429 -1.00597 Alpha occ. eigenvalues -- -0.77806 -0.67200 -0.59722 -0.49976 -0.46061 Alpha occ. eigenvalues -- -0.42166 -0.41364 -0.38624 -0.35498 -0.34484 Alpha occ. eigenvalues -- -0.31483 -0.25807 Alpha virt. eigenvalues -- 0.08043 0.09278 0.13303 0.14164 0.16570 Alpha virt. eigenvalues -- 0.17020 0.18350 0.19618 0.22952 0.23802 Alpha virt. eigenvalues -- 0.26248 0.51660 0.54007 0.54472 0.55134 Alpha virt. eigenvalues -- 0.60742 0.66678 0.68102 0.69723 0.75973 Alpha virt. eigenvalues -- 0.80899 0.86077 0.87033 0.89133 0.89413 Alpha virt. eigenvalues -- 0.92742 0.93523 0.95522 0.98686 1.04137 Alpha virt. eigenvalues -- 1.05298 1.17750 1.34876 1.42758 1.44495 Alpha virt. eigenvalues -- 1.53008 1.60300 1.64657 1.80812 1.83080 Alpha virt. eigenvalues -- 1.91152 1.94718 1.96590 1.98081 2.11693 Alpha virt. eigenvalues -- 2.16178 2.25159 2.26906 2.32530 2.40769 Alpha virt. eigenvalues -- 2.43038 2.49643 2.57909 2.73534 2.87566 Alpha virt. eigenvalues -- 3.76068 4.14748 4.29553 4.46887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098860 0.320714 -0.034886 0.369502 0.377829 0.379758 2 C 0.320714 5.082027 0.373175 -0.022466 -0.036051 -0.035950 3 C -0.034886 0.373175 4.781506 0.003372 -0.004306 -0.004200 4 H 0.369502 -0.022466 0.003372 0.578620 -0.031943 -0.031673 5 H 0.377829 -0.036051 -0.004306 -0.031943 0.579717 -0.032963 6 H 0.379758 -0.035950 -0.004200 -0.031673 -0.032963 0.574736 7 H -0.035131 0.368772 -0.038872 -0.003622 -0.004410 0.005299 8 H -0.031764 0.369772 -0.036398 -0.002871 0.005070 -0.004520 9 H 0.002450 -0.058528 0.360988 -0.000174 0.005490 -0.000488 10 H -0.001374 -0.042022 0.380700 -0.000160 -0.000448 0.004770 11 O 0.003381 -0.044448 0.269494 -0.000060 0.000003 0.000004 12 H -0.000042 -0.004850 -0.032196 -0.000001 0.000001 0.000022 7 8 9 10 11 12 1 C -0.035131 -0.031764 0.002450 -0.001374 0.003381 -0.000042 2 C 0.368772 0.369772 -0.058528 -0.042022 -0.044448 -0.004850 3 C -0.038872 -0.036398 0.360988 0.380700 0.269494 -0.032196 4 H -0.003622 -0.002871 -0.000174 -0.000160 -0.000060 -0.000001 5 H -0.004410 0.005070 0.005490 -0.000448 0.000003 0.000001 6 H 0.005299 -0.004520 -0.000488 0.004770 0.000004 0.000022 7 H 0.621373 -0.040369 -0.007109 0.005994 -0.000825 0.006216 8 H -0.040369 0.588584 0.006855 -0.007296 0.004605 -0.000905 9 H -0.007109 0.006855 0.663841 -0.047088 -0.035605 -0.006163 10 H 0.005994 -0.007296 -0.047088 0.593645 -0.038937 0.007841 11 O -0.000825 0.004605 -0.035605 -0.038937 8.217157 0.235064 12 H 0.006216 -0.000905 -0.006163 0.007841 0.235064 0.407872 Mulliken atomic charges: 1 1 C -0.449299 2 C -0.270146 3 C -0.018377 4 H 0.141476 5 H 0.142011 6 H 0.145207 7 H 0.122683 8 H 0.149236 9 H 0.115531 10 H 0.144373 11 O -0.609834 12 H 0.387140 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020606 2 C 0.001773 3 C 0.241527 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.222694 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091725 2 C 0.074626 3 C 0.543771 4 H -0.037698 5 H -0.030511 6 H -0.029445 7 H -0.065668 8 H -0.043552 9 H -0.100822 10 H -0.047231 11 O -0.591663 12 H 0.236467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005928 2 C -0.034594 3 C 0.395719 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.355196 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.2608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9683 Y= 0.4619 Z= 1.1648 Tot= 1.5836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7549 YY= -25.5302 ZZ= -25.3360 XY= 1.4697 XZ= 2.8566 YZ= 1.2100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8812 YY= 1.3435 ZZ= 1.5377 XY= 1.4697 XZ= 2.8566 YZ= 1.2100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5221 YYY= 1.2293 ZZZ= 0.5165 XYY= 4.4607 XXY= 5.0540 XXZ= 5.8334 XZZ= 4.2913 YZZ= 0.3118 YYZ= 0.3294 XYZ= 2.2723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.4105 YYYY= -76.1299 ZZZZ= -46.8168 XXXY= 8.9392 XXXZ= 13.2247 YYYX= 2.5995 YYYZ= 1.6862 ZZZX= 1.9345 ZZZY= 0.9700 XXYY= -69.7333 XXZZ= -66.4250 YYZZ= -18.6521 XXYZ= 4.6598 YYXZ= 1.6251 ZZXY= 2.2335 N-N= 1.298187911942D+02 E-N=-7.121876990964D+02 KE= 1.925282567279D+02 Exact polarizability: 40.499 1.271 35.381 0.549 1.111 34.404 Approx polarizability: 48.109 2.084 46.966 -0.102 1.982 47.922 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146638 0.000091820 -0.000015988 2 6 -0.000058348 0.000133133 0.000004353 3 6 0.001454282 0.000078875 0.000059293 4 1 -0.000252119 0.000187505 -0.000013778 5 1 0.000046397 -0.000091773 0.000076013 6 1 0.000048747 -0.000116304 -0.000063037 7 1 -0.000040228 -0.000036130 -0.000097862 8 1 -0.000008623 0.000001215 0.000031377 9 1 -0.000115755 0.000001412 0.000056482 10 1 -0.000002857 0.000013708 0.000010573 11 8 -0.001822581 -0.000157765 -0.000111092 12 1 0.000604449 -0.000105696 0.000063667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822581 RMS 0.000411002 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8187911942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 129.8187911942 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= 5071424. SCF Done: E(RB+HF-LYP) = -194.347879980 A.U. after 9 cycles Convg = 0.3113D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13803 -10.22389 -10.18382 -10.17883 -1.00960 Alpha occ. eigenvalues -- -0.77598 -0.66991 -0.59625 -0.50107 -0.45969 Alpha occ. eigenvalues -- -0.41954 -0.41227 -0.38347 -0.35276 -0.34315 Alpha occ. eigenvalues -- -0.31629 -0.26090 Alpha virt. eigenvalues -- 0.07551 0.09640 0.13525 0.14409 0.16848 Alpha virt. eigenvalues -- 0.17318 0.18872 0.19669 0.23081 0.24005 Alpha virt. eigenvalues -- 0.26319 0.51926 0.54178 0.54768 0.55311 Alpha virt. eigenvalues -- 0.60862 0.66800 0.68186 0.69990 0.76069 Alpha virt. eigenvalues -- 0.80600 0.86086 0.87190 0.89492 0.89807 Alpha virt. eigenvalues -- 0.92880 0.93623 0.95778 0.99015 1.03693 Alpha virt. eigenvalues -- 1.04935 1.17524 1.35029 1.42883 1.44544 Alpha virt. eigenvalues -- 1.52875 1.60405 1.64536 1.80515 1.83230 Alpha virt. eigenvalues -- 1.91340 1.94907 1.96647 1.98261 2.11675 Alpha virt. eigenvalues -- 2.16233 2.25443 2.27034 2.32683 2.40871 Alpha virt. eigenvalues -- 2.43047 2.49471 2.57937 2.73627 2.87324 Alpha virt. eigenvalues -- 3.75642 4.14995 4.29810 4.46993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091530 0.324389 -0.035556 0.369605 0.379610 0.381724 2 C 0.324389 5.079481 0.374235 -0.022908 -0.036036 -0.035872 3 C -0.035556 0.374235 4.788144 0.003427 -0.004390 -0.004264 4 H 0.369605 -0.022908 0.003427 0.576266 -0.031276 -0.030893 5 H 0.379610 -0.036036 -0.004390 -0.031276 0.569478 -0.031640 6 H 0.381724 -0.035872 -0.004264 -0.030893 -0.031640 0.562960 7 H -0.034959 0.366550 -0.039759 -0.003665 -0.004401 0.005276 8 H -0.031589 0.368364 -0.037056 -0.002917 0.005050 -0.004513 9 H 0.002525 -0.057659 0.363497 -0.000169 0.005287 -0.000482 10 H -0.001212 -0.041417 0.381642 -0.000155 -0.000436 0.004609 11 O 0.003325 -0.044137 0.265325 -0.000061 0.000004 0.000005 12 H -0.000052 -0.004813 -0.032903 -0.000001 0.000002 0.000022 7 8 9 10 11 12 1 C -0.034959 -0.031589 0.002525 -0.001212 0.003325 -0.000052 2 C 0.366550 0.368364 -0.057659 -0.041417 -0.044137 -0.004813 3 C -0.039759 -0.037056 0.363497 0.381642 0.265325 -0.032903 4 H -0.003665 -0.002917 -0.000169 -0.000155 -0.000061 -0.000001 5 H -0.004401 0.005050 0.005287 -0.000436 0.000004 0.000002 6 H 0.005276 -0.004513 -0.000482 0.004609 0.000005 0.000022 7 H 0.632698 -0.041774 -0.007065 0.005996 -0.000883 0.006465 8 H -0.041774 0.598059 0.006846 -0.007244 0.004580 -0.000903 9 H -0.007065 0.006846 0.653415 -0.045563 -0.035587 -0.006146 10 H 0.005996 -0.007244 -0.045563 0.583814 -0.038400 0.007865 11 O -0.000883 0.004580 -0.035587 -0.038400 8.227181 0.233246 12 H 0.006465 -0.000903 -0.006146 0.007865 0.233246 0.415532 Mulliken atomic charges: 1 1 C -0.449341 2 C -0.270178 3 C -0.022344 4 H 0.142745 5 H 0.148747 6 H 0.153066 7 H 0.115521 8 H 0.143097 9 H 0.121101 10 H 0.150500 11 O -0.614599 12 H 0.381685 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004783 2 C -0.011561 3 C 0.249257 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.232914 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087723 2 C 0.080368 3 C 0.538741 4 H -0.034995 5 H -0.024290 6 H -0.022266 7 H -0.072482 8 H -0.049450 9 H -0.094814 10 H -0.041805 11 O -0.595501 12 H 0.228770 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006173 2 C -0.041564 3 C 0.402122 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.366731 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.1552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1687 Y= 0.2860 Z= 1.1567 Tot= 1.6690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6525 YY= -25.5168 ZZ= -25.3099 XY= 1.5097 XZ= 2.8340 YZ= 1.1983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8261 YY= 1.3096 ZZ= 1.5165 XY= 1.5097 XZ= 2.8340 YZ= 1.1983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0477 YYY= 0.7955 ZZZ= 0.5241 XYY= 4.3005 XXY= 4.6501 XXZ= 5.7855 XZZ= 4.1297 YZZ= 0.0897 YYZ= 0.3055 XYZ= 2.2485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.0785 YYYY= -76.1041 ZZZZ= -46.7162 XXXY= 9.2168 XXXZ= 13.1126 YYYX= 2.6968 YYYZ= 1.6620 ZZZX= 1.8806 ZZZY= 0.9444 XXYY= -69.5296 XXZZ= -66.2239 YYZZ= -18.6140 XXYZ= 4.6228 YYXZ= 1.6098 ZZXY= 2.3201 N-N= 1.298187911942D+02 E-N=-7.122091777497D+02 KE= 1.925303342495D+02 Exact polarizability: 40.408 1.263 35.353 0.584 1.147 34.365 Approx polarizability: 47.943 2.045 46.925 -0.045 2.051 47.878 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099225 -0.000181458 -0.000002517 2 6 -0.000086151 -0.000170852 -0.000083938 3 6 -0.000372840 -0.000901322 0.000181870 4 1 -0.000179469 0.000070957 -0.000015812 5 1 0.000023414 0.000022412 -0.000184616 6 1 0.000036600 0.000057609 0.000197461 7 1 0.000083964 0.000161470 0.000225441 8 1 0.000033240 0.000094542 -0.000202954 9 1 0.000067638 0.000180071 -0.000281167 10 1 0.000038418 0.000133846 0.000225459 11 8 0.000280920 0.000974011 -0.000305913 12 1 -0.000024960 -0.000441287 0.000246686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974011 RMS 0.000283139 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8187911942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 129.8187911942 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= 5071424. SCF Done: E(RB+HF-LYP) = -194.348557710 A.U. after 9 cycles Convg = 0.3092D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13778 -10.22633 -10.18138 -10.17941 -1.00951 Alpha occ. eigenvalues -- -0.77541 -0.67098 -0.59586 -0.50155 -0.45940 Alpha occ. eigenvalues -- -0.42033 -0.41265 -0.38393 -0.35214 -0.34220 Alpha occ. eigenvalues -- -0.31685 -0.26107 Alpha virt. eigenvalues -- 0.07848 0.09622 0.13384 0.14391 0.16593 Alpha virt. eigenvalues -- 0.17626 0.18629 0.19666 0.23064 0.23941 Alpha virt. eigenvalues -- 0.26355 0.51860 0.54147 0.54794 0.55268 Alpha virt. eigenvalues -- 0.60834 0.66857 0.68276 0.69787 0.76090 Alpha virt. eigenvalues -- 0.80545 0.86116 0.87241 0.89333 0.89801 Alpha virt. eigenvalues -- 0.92794 0.93536 0.95913 0.99010 1.03858 Alpha virt. eigenvalues -- 1.04955 1.17510 1.34921 1.42845 1.44554 Alpha virt. eigenvalues -- 1.52926 1.60414 1.64461 1.80549 1.83209 Alpha virt. eigenvalues -- 1.91411 1.94862 1.96692 1.98289 2.11557 Alpha virt. eigenvalues -- 2.16150 2.25405 2.27066 2.32718 2.40811 Alpha virt. eigenvalues -- 2.43056 2.49481 2.57982 2.73651 2.87246 Alpha virt. eigenvalues -- 3.75657 4.15021 4.29664 4.47066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094629 0.323706 -0.035660 0.372964 0.377007 0.378793 2 C 0.323706 5.071684 0.376206 -0.021947 -0.036321 -0.036349 3 C -0.035660 0.376206 4.787472 0.003354 -0.004624 -0.004500 4 H 0.372964 -0.021947 0.003354 0.558559 -0.030894 -0.030725 5 H 0.377007 -0.036321 -0.004624 -0.030894 0.583592 -0.033739 6 H 0.378793 -0.036349 -0.004500 -0.030725 -0.033739 0.579790 7 H -0.034592 0.370767 -0.039321 -0.003540 -0.004390 0.005263 8 H -0.031431 0.371589 -0.036937 -0.002806 0.005033 -0.004521 9 H 0.002559 -0.057895 0.358736 -0.000175 0.005577 -0.000497 10 H -0.001266 -0.041587 0.378606 -0.000161 -0.000453 0.004888 11 O 0.003357 -0.044575 0.268020 -0.000059 0.000002 0.000003 12 H -0.000056 -0.004461 -0.032336 -0.000001 0.000001 0.000022 7 8 9 10 11 12 1 C -0.034592 -0.031431 0.002559 -0.001266 0.003357 -0.000056 2 C 0.370767 0.371589 -0.057895 -0.041587 -0.044575 -0.004461 3 C -0.039321 -0.036937 0.358736 0.378606 0.268020 -0.032336 4 H -0.003540 -0.002806 -0.000175 -0.000161 -0.000059 -0.000001 5 H -0.004390 0.005033 0.005577 -0.000453 0.000002 0.000001 6 H 0.005263 -0.004521 -0.000497 0.004888 0.000003 0.000022 7 H 0.612357 -0.039203 -0.007078 0.006000 -0.000858 0.006132 8 H -0.039203 0.581463 0.006843 -0.007286 0.004371 -0.000879 9 H -0.007078 0.006843 0.672484 -0.048413 -0.036085 -0.006176 10 H 0.006000 -0.007286 -0.048413 0.602759 -0.039257 0.007907 11 O -0.000858 0.004371 -0.036085 -0.039257 8.224527 0.235507 12 H 0.006132 -0.000879 -0.006176 0.007907 0.235507 0.406363 Mulliken atomic charges: 1 1 C -0.450008 2 C -0.270818 3 C -0.019015 4 H 0.155431 5 H 0.139208 6 H 0.141572 7 H 0.128462 8 H 0.153765 9 H 0.110120 10 H 0.138262 11 O -0.614955 12 H 0.387977 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013798 2 C 0.011409 3 C 0.229367 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.226978 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090609 2 C 0.071018 3 C 0.548902 4 H -0.025132 5 H -0.032331 6 H -0.031913 7 H -0.060628 8 H -0.039350 9 H -0.106133 10 H -0.053107 11 O -0.599755 12 H 0.237818 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001234 2 C -0.028960 3 C 0.389662 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.361936 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.1384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1562 Y= 0.6256 Z= 1.1675 Tot= 1.7582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5799 YY= -25.5266 ZZ= -25.3502 XY= 1.3736 XZ= 2.8643 YZ= 1.2113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7611 YY= 1.2923 ZZ= 1.4687 XY= 1.3736 XZ= 2.8643 YZ= 1.2113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0691 YYY= 1.6541 ZZZ= 0.5065 XYY= 4.2559 XXY= 5.5102 XXZ= 5.8492 XZZ= 4.2131 YZZ= 0.4837 YYZ= 0.3401 XYZ= 2.2843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.8761 YYYY= -76.1236 ZZZZ= -46.8707 XXXY= 8.1191 XXXZ= 13.2786 YYYX= 2.4247 YYYZ= 1.6896 ZZZX= 1.9436 ZZZY= 0.9747 XXYY= -69.5249 XXZZ= -66.4035 YYZZ= -18.6771 XXYZ= 4.6520 YYXZ= 1.6255 ZZXY= 2.1770 N-N= 1.298187911942D+02 E-N=-7.122061490972D+02 KE= 1.925283842282D+02 Exact polarizability: 40.368 1.320 35.351 0.546 1.114 34.426 Approx polarizability: 47.933 2.139 46.926 -0.094 1.978 47.946 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050140 0.000206765 -0.000007742 2 6 -0.000028641 0.000106810 0.000082450 3 6 0.000223500 0.000778521 -0.000078654 4 1 0.000135732 -0.000086296 0.000005829 5 1 -0.000040422 -0.000026476 0.000202359 6 1 -0.000038175 -0.000088155 -0.000210303 7 1 -0.000053512 -0.000147374 -0.000270883 8 1 -0.000033975 -0.000050194 0.000183257 9 1 -0.000062116 -0.000141277 0.000282687 10 1 -0.000012165 -0.000092681 -0.000189899 11 8 -0.000144901 -0.000865892 0.000239412 12 1 0.000004534 0.000406249 -0.000238514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865892 RMS 0.000246250 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8187911942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 129.8187911942 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= 5071424. SCF Done: E(RB+HF-LYP) = -194.347353133 A.U. after 8 cycles Convg = 0.8238D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13828 -10.22532 -10.18259 -10.17921 -1.00995 Alpha occ. eigenvalues -- -0.77576 -0.67060 -0.59615 -0.50172 -0.45964 Alpha occ. eigenvalues -- -0.42019 -0.41241 -0.38367 -0.35251 -0.34267 Alpha occ. eigenvalues -- -0.31660 -0.26129 Alpha virt. eigenvalues -- 0.07497 0.09625 0.13539 0.14333 0.16702 Alpha virt. eigenvalues -- 0.17384 0.18764 0.19687 0.23059 0.23954 Alpha virt. eigenvalues -- 0.26326 0.51883 0.54128 0.54795 0.55286 Alpha virt. eigenvalues -- 0.60858 0.66820 0.68227 0.69864 0.76058 Alpha virt. eigenvalues -- 0.80511 0.86104 0.87195 0.89405 0.89775 Alpha virt. eigenvalues -- 0.92819 0.93613 0.95831 0.99010 1.03729 Alpha virt. eigenvalues -- 1.04944 1.17519 1.34960 1.42871 1.44541 Alpha virt. eigenvalues -- 1.52890 1.60401 1.64483 1.80536 1.83210 Alpha virt. eigenvalues -- 1.91371 1.94873 1.96664 1.98270 2.11596 Alpha virt. eigenvalues -- 2.16177 2.25410 2.27047 2.32687 2.40828 Alpha virt. eigenvalues -- 2.43046 2.49457 2.57950 2.73631 2.87274 Alpha virt. eigenvalues -- 3.75635 4.15002 4.29723 4.47024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093208 0.324192 -0.035673 0.371461 0.376325 0.381904 2 C 0.324192 5.075198 0.375433 -0.022394 -0.036741 -0.035564 3 C -0.035673 0.375433 4.789205 0.003389 -0.004662 -0.004251 4 H 0.371461 -0.022394 0.003389 0.566788 -0.031871 -0.030025 5 H 0.376325 -0.036741 -0.004662 -0.031871 0.587708 -0.032748 6 H 0.381904 -0.035564 -0.004251 -0.030025 -0.032748 0.561386 7 H -0.035388 0.366628 -0.040143 -0.003588 -0.004463 0.005261 8 H -0.030934 0.372001 -0.036426 -0.002874 0.005043 -0.004440 9 H 0.002551 -0.058640 0.358345 -0.000178 0.005563 -0.000487 10 H -0.001226 -0.040787 0.381688 -0.000153 -0.000446 0.004646 11 O 0.003340 -0.044187 0.266670 -0.000060 0.000003 0.000004 12 H -0.000056 -0.004786 -0.032670 -0.000001 0.000001 0.000022 7 8 9 10 11 12 1 C -0.035388 -0.030934 0.002551 -0.001226 0.003340 -0.000056 2 C 0.366628 0.372001 -0.058640 -0.040787 -0.044187 -0.004786 3 C -0.040143 -0.036426 0.358345 0.381688 0.266670 -0.032670 4 H -0.003588 -0.002874 -0.000178 -0.000153 -0.000060 -0.000001 5 H -0.004463 0.005043 0.005563 -0.000446 0.000003 0.000001 6 H 0.005261 -0.004440 -0.000487 0.004646 0.000004 0.000022 7 H 0.632551 -0.040338 -0.007177 0.005997 -0.000887 0.006438 8 H -0.040338 0.578512 0.006834 -0.007141 0.004367 -0.000899 9 H -0.007177 0.006834 0.674722 -0.047052 -0.036287 -0.006334 10 H 0.005997 -0.007141 -0.047052 0.583719 -0.038276 0.007885 11 O -0.000887 0.004367 -0.036287 -0.038276 8.223640 0.233070 12 H 0.006438 -0.000899 -0.006334 0.007885 0.233070 0.415743 Mulliken atomic charges: 1 1 C -0.449704 2 C -0.270354 3 C -0.020904 4 H 0.149506 5 H 0.136287 6 H 0.154292 7 H 0.115108 8 H 0.156295 9 H 0.108140 10 H 0.151145 11 O -0.611398 12 H 0.381587 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009619 2 C 0.001049 3 C 0.238382 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.229811 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.089298 2 C 0.075430 3 C 0.543999 4 H -0.029717 5 H -0.034336 6 H -0.021635 7 H -0.071736 8 H -0.038284 9 H -0.106611 10 H -0.042151 11 O -0.593155 12 H 0.228899 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003610 2 C -0.034590 3 C 0.395237 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.364256 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.1607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1652 Y= 0.4504 Z= 0.9969 Tot= 1.5982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6181 YY= -25.5267 ZZ= -25.3418 XY= 1.4269 XZ= 2.9129 YZ= 1.2265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7893 YY= 1.3022 ZZ= 1.4871 XY= 1.4269 XZ= 2.9129 YZ= 1.2265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0333 YYY= 1.1980 ZZZ= 0.1632 XYY= 4.2567 XXY= 5.0515 XXZ= 5.4370 XZZ= 4.1649 YZZ= 0.3024 YYZ= 0.0878 XYZ= 2.2317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.4728 YYYY= -76.1304 ZZZZ= -46.8382 XXXY= 8.5845 XXXZ= 13.5832 YYYX= 2.5430 YYYZ= 1.7173 ZZZX= 2.0819 ZZZY= 1.0229 XXYY= -69.5412 XXZZ= -66.3721 YYZZ= -18.6569 XXYZ= 4.7554 YYXZ= 1.6906 ZZXY= 2.2244 N-N= 1.298187911942D+02 E-N=-7.122018026666D+02 KE= 1.925300005640D+02 Exact polarizability: 40.404 1.311 35.369 0.556 1.100 34.415 Approx polarizability: 47.957 2.116 46.952 -0.089 1.977 47.958 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070278 0.000012273 -0.000243306 2 6 -0.000046824 -0.000074309 -0.000291787 3 6 -0.000040143 0.000070384 -0.000660105 4 1 -0.000008059 -0.000025141 -0.000132663 5 1 -0.000004135 -0.000179260 0.000207783 6 1 -0.000003388 0.000182204 0.000118998 7 1 0.000092506 0.000198503 0.000148463 8 1 -0.000052737 -0.000153921 0.000155054 9 1 -0.000027720 -0.000171385 0.000297055 10 1 0.000041677 0.000191593 0.000153372 11 8 0.000114652 -0.000250929 0.000525767 12 1 -0.000136108 0.000199988 -0.000278631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660105 RMS 0.000206155 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8187911942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 129.8187911942 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= 5071424. SCF Done: E(RB+HF-LYP) = -194.349081141 A.U. after 8 cycles Convg = 0.8016D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13752 -10.22490 -10.18261 -10.17903 -1.00915 Alpha occ. eigenvalues -- -0.77562 -0.67028 -0.59596 -0.50089 -0.45943 Alpha occ. eigenvalues -- -0.41969 -0.41248 -0.38374 -0.35241 -0.34269 Alpha occ. eigenvalues -- -0.31656 -0.26069 Alpha virt. eigenvalues -- 0.07908 0.09641 0.13380 0.14462 0.16754 Alpha virt. eigenvalues -- 0.17495 0.18810 0.19613 0.23086 0.23991 Alpha virt. eigenvalues -- 0.26348 0.51906 0.54199 0.54764 0.55293 Alpha virt. eigenvalues -- 0.60837 0.66835 0.68230 0.69914 0.76102 Alpha virt. eigenvalues -- 0.80637 0.86089 0.87251 0.89404 0.89845 Alpha virt. eigenvalues -- 0.92868 0.93531 0.95858 0.99013 1.03821 Alpha virt. eigenvalues -- 1.04947 1.17514 1.34990 1.42857 1.44557 Alpha virt. eigenvalues -- 1.52911 1.60417 1.64513 1.80527 1.83230 Alpha virt. eigenvalues -- 1.91380 1.94896 1.96675 1.98280 2.11637 Alpha virt. eigenvalues -- 2.16207 2.25437 2.27054 2.32713 2.40854 Alpha virt. eigenvalues -- 2.43057 2.49495 2.57968 2.73647 2.87296 Alpha virt. eigenvalues -- 3.75664 4.15015 4.29752 4.47034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092902 0.323982 -0.035542 0.371221 0.380199 0.378579 2 C 0.323982 5.075777 0.375182 -0.022458 -0.035623 -0.036663 3 C -0.035542 0.375182 4.786239 0.003391 -0.004351 -0.004512 4 H 0.371221 -0.022458 0.003391 0.567902 -0.030308 -0.031604 5 H 0.380199 -0.035623 -0.004351 -0.030308 0.565481 -0.032609 6 H 0.378579 -0.036663 -0.004512 -0.031604 -0.032609 0.581406 7 H -0.034172 0.370701 -0.038945 -0.003615 -0.004329 0.005278 8 H -0.032094 0.367883 -0.037577 -0.002848 0.005041 -0.004596 9 H 0.002533 -0.056925 0.363842 -0.000166 0.005300 -0.000491 10 H -0.001252 -0.042229 0.378562 -0.000163 -0.000443 0.004850 11 O 0.003342 -0.044528 0.266696 -0.000060 0.000003 0.000005 12 H -0.000051 -0.004486 -0.032559 -0.000001 0.000001 0.000022 7 8 9 10 11 12 1 C -0.034172 -0.032094 0.002533 -0.001252 0.003342 -0.000051 2 C 0.370701 0.367883 -0.056925 -0.042229 -0.044528 -0.004486 3 C -0.038945 -0.037577 0.363842 0.378562 0.266696 -0.032559 4 H -0.003615 -0.002848 -0.000166 -0.000163 -0.000060 -0.000001 5 H -0.004329 0.005041 0.005300 -0.000443 0.000003 0.000001 6 H 0.005278 -0.004596 -0.000491 0.004850 0.000005 0.000022 7 H 0.612480 -0.040610 -0.006969 0.006000 -0.000853 0.006156 8 H -0.040610 0.601099 0.006855 -0.007392 0.004585 -0.000883 9 H -0.006969 0.006855 0.651228 -0.046892 -0.035387 -0.005992 10 H 0.006000 -0.007392 -0.046892 0.602845 -0.039387 0.007887 11 O -0.000853 0.004585 -0.035387 -0.039387 8.228071 0.235677 12 H 0.006156 -0.000883 -0.005992 0.007887 0.235677 0.406155 Mulliken atomic charges: 1 1 C -0.449646 2 C -0.270614 3 C -0.020425 4 H 0.148708 5 H 0.151638 6 H 0.140336 7 H 0.128878 8 H 0.140537 9 H 0.123064 10 H 0.137615 11 O -0.618164 12 H 0.388074 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008965 2 C -0.001200 3 C 0.240254 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.230090 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.089031 2 C 0.075974 3 C 0.543666 4 H -0.030377 5 H -0.022311 6 H -0.032550 7 H -0.061367 8 H -0.050538 9 H -0.094344 10 H -0.052762 11 O -0.602118 12 H 0.237696 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003793 2 C -0.035930 3 C 0.396560 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.364423 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.1329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1598 Y= 0.4613 Z= 1.3273 Tot= 1.8220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6139 YY= -25.5164 ZZ= -25.3189 XY= 1.4559 XZ= 2.7855 YZ= 1.1834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7975 YY= 1.3000 ZZ= 1.4975 XY= 1.4559 XZ= 2.7855 YZ= 1.1834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0814 YYY= 1.2521 ZZZ= 0.8673 XYY= 4.2996 XXY= 5.1101 XXZ= 6.1972 XZZ= 4.1784 YZZ= 0.2712 YYZ= 0.5579 XYZ= 2.3010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.4742 YYYY= -76.0962 ZZZZ= -46.7513 XXXY= 8.7471 XXXZ= 12.8089 YYYX= 2.5770 YYYZ= 1.6352 ZZZX= 1.7426 ZZZY= 0.8972 XXYY= -69.5121 XXZZ= -66.2566 YYZZ= -18.6348 XXYZ= 4.5199 YYXZ= 1.5448 ZZXY= 2.2722 N-N= 1.298187911942D+02 E-N=-7.122134896306D+02 KE= 1.925287105563D+02 Exact polarizability: 40.371 1.273 35.335 0.574 1.161 34.375 Approx polarizability: 47.915 2.070 46.897 -0.050 2.050 47.866 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074578 0.000024506 0.000227746 2 6 -0.000067491 0.000006589 0.000296862 3 6 -0.000109749 -0.000191359 0.000758843 4 1 -0.000032666 -0.000004087 0.000122940 5 1 -0.000013018 0.000179920 -0.000175024 6 1 0.000002224 -0.000205287 -0.000142370 7 1 -0.000062819 -0.000196116 -0.000186965 8 1 0.000051652 0.000191524 -0.000187983 9 1 0.000033842 0.000218286 -0.000284165 10 1 -0.000015234 -0.000140650 -0.000125680 11 8 0.000022729 0.000359507 -0.000597240 12 1 0.000115952 -0.000242834 0.000293037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758843 RMS 0.000228473 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 8.9043593711D-05 Isotropic polarizability= 36.71 Bohr**3. 1 2 3 1 0.403889D+02 2 0.129159D+01 0.353512D+02 3 0.564992D+00 0.113039D+01 0.343948D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.3209471364D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 3.5390962738D-04 Max difference in off-diagonal hyperpolarizabilities= 6.2984695449D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.559468D+02 K= 2 block: 1 2 1 0.107011D+02 2 -0.151963D+02 0.752351D+00 K= 3 block: 1 2 3 1 0.889007D+01 2 0.100217D+02 0.884942D+01 3 -0.458491D+01 -0.161326D+02 0.106862D+02 Full mass-weighted force constant matrix: Low frequencies --- -16.8947 0.0003 0.0009 0.0011 2.6189 30.2818 Low frequencies --- 137.0526 233.0560 266.3941 Diagonal vibrational polarizability: 14.7796995 17.8487856 11.7053611 Diagonal vibrational hyperpolarizability: 12.0029395 91.8936145 50.3054383 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 -- 137.0454 233.0448 266.3891 Red. masses -- 2.2490 1.0958 2.2939 Frc consts -- 0.0249 0.0351 0.0959 IR Inten -- 2.5074 4.8457 5.0812 Raman Activ -- 0.1060 0.1462 0.4677 Depolar (P) -- 0.7253 0.7495 0.7108 Depolar (U) -- 0.8408 0.8568 0.8310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.14 0.00 0.01 0.02 0.09 -0.13 0.01 2 6 0.00 -0.01 -0.16 0.00 -0.01 -0.08 -0.05 0.19 -0.03 3 6 0.00 -0.02 -0.18 0.00 -0.01 0.02 -0.08 0.15 0.00 4 1 0.00 0.01 0.06 0.01 0.05 0.59 -0.13 -0.35 0.10 5 1 0.11 0.23 0.29 0.25 -0.40 -0.19 0.31 -0.23 -0.02 6 1 -0.11 -0.18 0.32 -0.27 0.39 -0.24 0.24 -0.13 -0.02 7 1 0.13 0.07 -0.24 0.03 0.04 -0.13 -0.14 0.21 -0.05 8 1 -0.13 -0.10 -0.23 -0.02 -0.07 -0.12 -0.14 0.16 -0.06 9 1 -0.15 -0.19 -0.31 -0.03 0.07 0.06 -0.20 0.18 0.01 10 1 0.14 0.14 -0.33 0.04 -0.07 0.07 -0.20 0.13 0.03 11 8 0.01 0.02 0.15 0.00 0.00 0.03 0.03 -0.13 0.00 12 1 -0.12 -0.15 0.31 -0.09 0.15 -0.08 0.31 -0.39 0.17 4 5 6 A A A Frequencies -- 330.2655 459.4937 767.7936 Red. masses -- 1.1970 4.0698 1.0758 Frc consts -- 0.0769 0.5063 0.3736 IR Inten -- 120.4895 8.9904 3.0834 Raman Activ -- 3.3533 3.7856 0.1089 Depolar (P) -- 0.7437 0.3324 0.7260 Depolar (U) -- 0.8530 0.4989 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.28 0.02 -0.01 0.00 0.00 0.02 2 6 -0.01 -0.05 -0.02 0.17 0.03 -0.01 0.00 0.01 0.07 3 6 0.03 -0.01 0.04 -0.13 -0.13 0.03 0.00 0.00 0.03 4 1 0.01 0.08 0.07 0.14 -0.13 0.01 -0.01 -0.01 -0.10 5 1 -0.06 -0.02 -0.03 0.40 -0.03 -0.01 -0.22 -0.16 -0.11 6 1 -0.13 0.08 -0.04 0.40 -0.01 0.00 0.21 0.14 -0.14 7 1 0.00 0.02 -0.09 0.29 0.03 -0.02 0.06 0.44 -0.31 8 1 0.02 -0.12 -0.06 0.32 -0.04 -0.03 -0.07 -0.47 -0.24 9 1 0.10 0.04 0.08 -0.12 -0.11 0.04 0.10 -0.30 -0.15 10 1 0.04 -0.07 0.09 -0.15 -0.14 0.03 -0.11 0.27 -0.19 11 8 -0.01 0.07 -0.04 -0.30 0.09 -0.02 0.00 0.00 -0.01 12 1 0.41 -0.68 0.50 -0.28 -0.17 0.19 0.02 0.04 -0.04 7 8 9 A A A Frequencies -- 895.7502 900.5121 1038.6631 Red. masses -- 1.6466 1.2131 3.3261 Frc consts -- 0.7784 0.5796 2.1142 IR Inten -- 10.2813 3.5094 14.2051 Raman Activ -- 4.9194 1.4921 3.5468 Depolar (P) -- 0.3070 0.2468 0.6329 Depolar (U) -- 0.4697 0.3959 0.7752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.03 -0.05 0.01 -0.06 -0.21 -0.15 0.02 2 6 -0.02 0.12 0.00 0.00 0.05 -0.02 0.30 0.06 -0.02 3 6 0.05 -0.15 -0.03 0.02 -0.05 0.08 0.06 0.14 -0.01 4 1 -0.52 -0.40 -0.06 -0.21 -0.15 0.20 -0.13 -0.05 -0.02 5 1 0.06 -0.18 -0.08 0.41 0.15 0.10 -0.40 -0.15 0.00 6 1 0.39 0.00 -0.03 -0.24 -0.20 0.16 -0.31 -0.10 0.00 7 1 0.32 0.09 -0.01 -0.26 0.05 0.01 0.50 0.01 0.00 8 1 -0.01 0.09 -0.02 0.43 0.01 0.01 0.41 0.08 0.00 9 1 0.08 0.06 0.10 0.12 -0.39 -0.13 -0.11 0.13 -0.02 10 1 0.13 -0.32 0.11 -0.04 0.26 -0.17 0.02 0.16 -0.03 11 8 0.04 0.03 0.00 0.00 0.01 -0.02 -0.12 -0.05 0.01 12 1 -0.17 -0.03 0.08 0.09 0.04 -0.06 0.11 0.01 -0.07 10 11 12 A A A Frequencies -- 1083.0067 1106.7056 1154.1146 Red. masses -- 3.0823 1.5354 1.7281 Frc consts -- 2.1300 1.1080 1.3562 IR Inten -- 115.3306 1.1231 1.8314 Raman Activ -- 4.1461 4.1164 4.1211 Depolar (P) -- 0.6442 0.7485 0.3951 Depolar (U) -- 0.7836 0.8561 0.5664 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 0.01 -0.07 -0.03 -0.02 0.08 -0.05 2 6 -0.11 -0.02 -0.04 0.00 0.13 0.04 0.00 -0.13 0.09 3 6 0.28 0.07 0.02 0.13 -0.06 -0.04 0.02 0.14 -0.10 4 1 -0.14 -0.10 -0.04 0.25 0.18 0.05 -0.26 -0.17 0.11 5 1 0.11 -0.03 -0.04 -0.13 0.11 0.06 0.38 0.05 0.00 6 1 0.27 0.07 -0.02 -0.33 -0.02 0.00 0.10 -0.13 0.10 7 1 -0.08 -0.08 0.02 -0.36 0.30 -0.06 0.04 0.05 -0.07 8 1 -0.33 0.14 0.03 -0.14 0.04 -0.04 0.26 -0.34 -0.01 9 1 0.17 -0.11 -0.08 0.31 0.08 0.06 0.35 0.35 0.06 10 1 0.59 0.11 -0.05 -0.19 -0.17 0.08 -0.28 -0.07 0.10 11 8 -0.22 -0.10 0.02 -0.04 -0.02 0.00 -0.01 -0.04 0.02 12 1 0.36 0.03 -0.19 -0.50 -0.14 0.16 -0.32 -0.10 0.11 13 14 15 A A A Frequencies -- 1263.7723 1331.4745 1349.3106 Red. masses -- 1.4061 1.2167 1.2085 Frc consts -- 1.3231 1.2709 1.2964 IR Inten -- 6.5070 1.7739 4.7009 Raman Activ -- 1.2155 8.3457 10.7703 Depolar (P) -- 0.6919 0.7498 0.7419 Depolar (U) -- 0.8179 0.8570 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.11 0.02 -0.03 0.05 0.02 -0.05 -0.01 2 6 0.00 -0.03 -0.13 -0.08 0.04 0.03 -0.10 0.04 -0.03 3 6 0.02 0.03 0.05 -0.03 0.00 -0.08 -0.04 0.01 0.02 4 1 -0.04 -0.04 -0.20 0.12 0.07 -0.05 0.16 0.10 -0.01 5 1 -0.23 -0.22 -0.08 -0.14 -0.02 0.03 0.00 0.09 0.06 6 1 0.30 0.19 -0.09 0.05 0.11 -0.07 -0.09 0.03 -0.06 7 1 -0.36 -0.23 0.09 -0.21 0.10 -0.02 0.66 -0.14 0.02 8 1 0.31 0.20 0.05 0.74 -0.17 -0.01 0.09 0.08 0.01 9 1 0.27 -0.09 -0.02 0.01 0.13 0.01 0.65 -0.10 -0.01 10 1 -0.34 0.17 -0.04 0.42 -0.21 0.05 -0.10 0.04 0.00 11 8 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 12 1 -0.32 -0.09 0.11 0.19 0.05 -0.07 0.06 0.03 -0.02 16 17 18 A A A Frequencies -- 1409.8528 1439.2801 1448.8054 Red. masses -- 1.2654 1.3131 1.2656 Frc consts -- 1.4819 1.6026 1.5652 IR Inten -- 16.8888 3.5898 35.6002 Raman Activ -- 5.2474 5.6523 1.9239 Depolar (P) -- 0.7499 0.7410 0.7416 Depolar (U) -- 0.8571 0.8512 0.8516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.04 0.00 0.06 0.04 -0.01 2 6 -0.08 0.00 0.01 -0.08 0.00 0.00 0.05 0.00 0.00 3 6 0.05 0.05 0.07 0.08 -0.02 -0.01 -0.10 0.04 0.03 4 1 0.11 0.10 0.04 -0.27 -0.35 0.02 -0.22 -0.25 0.04 5 1 0.08 0.08 0.06 -0.45 -0.05 -0.12 -0.30 -0.09 -0.13 6 1 0.07 0.02 -0.05 -0.45 -0.03 0.14 -0.29 -0.09 0.15 7 1 0.34 -0.02 -0.02 0.20 -0.04 0.00 -0.11 0.00 0.02 8 1 0.20 -0.03 0.03 0.20 -0.04 0.01 -0.16 0.00 -0.02 9 1 -0.46 -0.04 -0.01 -0.28 0.11 0.04 0.35 -0.10 -0.03 10 1 0.31 0.19 -0.06 -0.36 0.07 -0.04 0.61 0.00 0.01 11 8 0.03 -0.02 -0.06 0.00 0.01 0.01 0.01 -0.02 -0.02 12 1 -0.60 -0.19 0.18 0.07 0.03 -0.02 -0.27 -0.09 0.08 19 20 21 A A A Frequencies -- 1519.3419 1531.2519 1533.6168 Red. masses -- 1.0626 1.0400 1.0720 Frc consts -- 1.4452 1.4368 1.4855 IR Inten -- 0.4077 6.3156 2.7671 Raman Activ -- 35.9905 16.8906 0.6568 Depolar (P) -- 0.7490 0.7499 0.5242 Depolar (U) -- 0.8565 0.8571 0.6878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.02 0.04 0.00 2 6 0.02 0.06 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 1 -0.10 -0.11 0.04 0.02 0.06 0.70 0.21 0.25 -0.03 5 1 -0.01 0.27 0.17 -0.44 0.20 0.03 0.05 -0.43 -0.27 6 1 0.01 0.23 -0.20 0.45 -0.22 0.07 0.04 -0.39 0.32 7 1 -0.09 -0.42 0.39 -0.03 -0.01 -0.01 0.02 -0.10 0.11 8 1 -0.10 -0.48 -0.33 0.04 0.04 0.01 0.01 -0.12 -0.09 9 1 0.02 0.17 0.12 0.03 0.00 0.00 0.06 0.32 0.23 10 1 0.04 0.16 -0.14 -0.04 0.00 0.00 0.06 0.29 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1547.3068 2981.7947 3018.9326 Red. masses -- 1.0917 1.0726 1.0679 Frc consts -- 1.5400 5.6186 5.7346 IR Inten -- 1.5869 68.4337 30.6367 Raman Activ -- 5.9626 86.9235 108.2596 Depolar (P) -- 0.7478 0.2550 0.1831 Depolar (U) -- 0.8557 0.4064 0.3096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 -0.06 -0.04 3 6 -0.02 -0.06 0.00 0.00 0.05 -0.06 0.00 0.01 0.00 4 1 -0.09 -0.12 0.01 0.01 -0.01 0.00 0.03 -0.04 0.00 5 1 0.00 0.23 0.15 0.00 0.02 -0.03 0.00 0.01 -0.01 6 1 0.00 0.21 -0.18 0.00 0.01 0.02 -0.01 -0.04 -0.05 7 1 -0.02 0.26 -0.24 -0.01 -0.04 -0.05 0.09 0.60 0.72 8 1 0.00 0.29 0.20 0.01 0.04 -0.06 0.03 0.15 -0.28 9 1 0.11 0.43 0.30 -0.06 -0.51 0.83 0.00 -0.01 0.02 10 1 0.11 0.38 -0.36 -0.01 -0.10 -0.14 -0.01 -0.07 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 3045.5066 3072.2730 3092.0688 Red. masses -- 1.0365 1.0904 1.0959 Frc consts -- 5.6640 6.0641 6.1731 IR Inten -- 27.1821 15.2118 23.1281 Raman Activ -- 103.6303 106.6611 34.1926 Depolar (P) -- 0.0089 0.7454 0.1366 Depolar (U) -- 0.0177 0.8541 0.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.01 0.00 0.02 0.00 0.00 0.03 2 6 0.00 0.00 0.00 0.01 0.03 -0.07 0.00 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.04 -0.07 4 1 -0.33 0.34 -0.02 -0.07 0.07 0.00 0.00 0.01 0.01 5 1 -0.07 -0.33 0.54 0.02 0.09 -0.14 0.03 0.15 -0.23 6 1 -0.07 -0.37 -0.47 -0.02 -0.12 -0.14 -0.03 -0.16 -0.19 7 1 0.00 -0.01 -0.01 0.02 0.15 0.15 0.01 0.10 0.11 8 1 0.01 0.02 -0.03 -0.08 -0.44 0.72 -0.02 -0.13 0.21 9 1 0.00 -0.02 0.03 0.00 0.00 0.02 -0.01 -0.09 0.13 10 1 0.00 0.02 0.02 -0.03 -0.25 -0.30 0.05 0.55 0.67 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 28 29 30 A A A Frequencies -- 3110.6620 3119.0541 3738.1328 Red. masses -- 1.1025 1.1016 1.0661 Frc consts -- 6.2855 6.3141 8.7770 IR Inten -- 76.3319 35.4987 8.1689 Raman Activ -- 34.6101 73.6923 71.8821 Depolar (P) -- 0.5871 0.6477 0.2886 Depolar (U) -- 0.7398 0.7862 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.04 0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.02 0.02 0.63 -0.60 0.03 0.00 0.00 0.00 5 1 0.07 0.33 -0.52 -0.04 -0.14 0.26 0.00 0.00 0.00 6 1 -0.08 -0.40 -0.48 -0.06 -0.22 -0.29 0.00 0.00 0.00 7 1 -0.02 -0.12 -0.14 -0.01 -0.03 -0.04 0.00 0.00 0.00 8 1 0.03 0.17 -0.28 -0.01 -0.04 0.07 0.00 0.00 0.00 9 1 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.16 -0.19 0.00 -0.01 -0.01 0.00 -0.01 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.63 -0.77 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 60.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 69.12525 483.62036 514.90715 X 0.99994 0.00502 0.01013 Y -0.00536 0.99940 0.03416 Z -0.00996 -0.03422 0.99936 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.25300 0.17909 0.16821 Rotational constants (GHZ): 26.10828 3.73173 3.50498 Zero-point vibrational energy 286656.5 (Joules/Mol) 68.51254 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 197.18 335.30 383.27 475.18 661.11 (Kelvin) 1104.68 1288.78 1295.63 1494.40 1558.20 1592.30 1660.51 1818.28 1915.69 1941.35 2028.46 2070.80 2084.51 2185.99 2203.13 2206.53 2226.23 4290.13 4343.57 4381.80 4420.31 4448.79 4475.54 4487.62 5378.33 Zero-point correction= 0.109182 (Hartree/Particle) Thermal correction to Energy= 0.114663 Thermal correction to Enthalpy= 0.115607 Thermal correction to Gibbs Free Energy= 0.081473 Sum of electronic and zero-point Energies= -194.238974 Sum of electronic and thermal Energies= -194.233493 Sum of electronic and thermal Enthalpies= -194.232549 Sum of electronic and thermal Free Energies= -194.266683 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.952 18.190 71.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.198 Rotational 0.889 2.981 24.358 Vibrational 70.175 12.228 9.286 Vibration 1 0.614 1.916 2.845 Vibration 2 0.654 1.790 1.855 Vibration 3 0.672 1.735 1.620 Vibration 4 0.713 1.615 1.259 Vibration 5 0.817 1.340 0.768 Q Log10(Q) Ln(Q) Total Bot 0.335111D-37 -37.474811 -86.288941 Total V=0 0.556128D+13 12.745175 29.346850 Vib (Bot) 0.390033D-49 -49.408899 -113.768194 Vib (Bot) 1 0.148488D+01 0.171692 0.395334 Vib (Bot) 2 0.844020D+00 -0.073647 -0.169579 Vib (Bot) 3 0.726814D+00 -0.138577 -0.319085 Vib (Bot) 4 0.565653D+00 -0.247450 -0.569774 Vib (Bot) 5 0.370319D+00 -0.431424 -0.993390 Vib (V=0) 0.647273D+01 0.811087 1.867598 Vib (V=0) 1 0.206680D+01 0.315299 0.726003 Vib (V=0) 2 0.148100D+01 0.170556 0.392721 Vib (V=0) 3 0.138219D+01 0.140568 0.323669 Vib (V=0) 4 0.125496D+01 0.098630 0.227103 Vib (V=0) 5 0.112220D+01 0.050071 0.115293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182939D+08 7.262306 16.722078 Rotational 0.469658D+05 4.671781 10.757174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069909 0.000019748 0.000005554 2 6 -0.000061256 -0.000000105 0.000001247 3 6 -0.000100531 0.000031473 -0.000046430 4 1 -0.000023992 0.000004192 0.000005581 5 1 -0.000005902 -0.000005714 -0.000007285 6 1 -0.000003486 0.000007686 0.000004600 7 1 0.000012927 0.000006080 0.000026292 8 1 0.000005568 -0.000014807 0.000005907 9 1 0.000014582 -0.000022764 0.000000880 10 1 0.000023777 -0.000019012 -0.000023011 11 8 0.000088150 -0.000023587 0.000026234 12 1 -0.000019746 0.000016809 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100531 RMS 0.000031714 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000070( 1) 0.000020( 13) 0.000006( 25) 2 C -0.000061( 2) 0.000000( 14) 0.000001( 26) 3 C -0.000101( 3) 0.000031( 15) -0.000046( 27) 4 H -0.000024( 4) 0.000004( 16) 0.000006( 28) 5 H -0.000006( 5) -0.000006( 17) -0.000007( 29) 6 H -0.000003( 6) 0.000008( 18) 0.000005( 30) 7 H 0.000013( 7) 0.000006( 19) 0.000026( 31) 8 H 0.000006( 8) -0.000015( 20) 0.000006( 32) 9 H 0.000015( 9) -0.000023( 21) 0.000001( 33) 10 H 0.000024( 10) -0.000019( 22) -0.000023( 34) 11 O 0.000088( 11) -0.000024( 23) 0.000026( 35) 12 H -0.000020( 12) 0.000017( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000100531 RMS 0.000031714 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 --- 0.00150 0.00268 0.00453 0.00969 0.02745 Eigenvalues --- 0.03125 0.03744 0.05083 0.06499 0.07021 Eigenvalues --- 0.08034 0.08535 0.10472 0.11349 0.12243 Eigenvalues --- 0.14416 0.16414 0.18286 0.20725 0.25022 Eigenvalues --- 0.42231 0.52169 0.63725 0.67915 0.72129 Eigenvalues --- 0.75826 0.79295 0.85488 0.86679 0.98876 Angle between quadratic step and forces= 78.55 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000213 0.000150 -0.000026 -0.000053 -0.000026 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.35554 0.00007 0.00000 0.00003 -0.00004 -3.35558 Y1 -1.31497 0.00002 0.00000 0.00019 0.00015 -1.31482 Z1 -0.02266 0.00001 0.00000 0.00006 0.00003 -0.02263 X2 -0.46046 -0.00006 0.00000 -0.00017 -0.00023 -0.46069 Y2 -1.31107 0.00000 0.00000 -0.00047 -0.00066 -1.31173 Z2 0.02105 0.00000 0.00000 -0.00003 0.00009 0.02115 X3 0.66056 -0.00010 0.00000 -0.00009 -0.00002 0.66054 Y3 1.35293 0.00003 0.00000 -0.00048 -0.00073 1.35220 Z3 0.01068 -0.00005 0.00000 -0.00011 0.00007 0.01075 X4 -4.10174 -0.00002 0.00000 -0.00092 -0.00108 -4.10283 Y4 -3.24540 0.00000 0.00000 0.00052 0.00052 -3.24488 Z4 -0.03513 0.00001 0.00000 0.00097 0.00090 -0.03423 X5 -4.08773 -0.00001 0.00000 0.00006 0.00014 -4.08759 Y5 -0.34767 -0.00001 0.00000 -0.00037 -0.00037 -0.34804 Z5 -1.70365 -0.00001 0.00000 -0.00031 -0.00038 -1.70402 X6 -4.13182 0.00000 0.00000 0.00038 0.00028 -4.13154 Y6 -0.35280 0.00001 0.00000 0.00115 0.00115 -0.35165 Z6 1.64082 0.00000 0.00000 -0.00029 -0.00037 1.64046 X7 0.26106 0.00001 0.00000 0.00008 0.00004 0.26110 Y7 -2.35297 0.00001 0.00000 -0.00054 -0.00077 -2.35374 Z7 -1.62864 0.00003 0.00000 0.00020 0.00036 -1.62827 X8 0.23928 0.00001 0.00000 -0.00018 -0.00039 0.23889 Y8 -2.30828 -0.00001 0.00000 -0.00053 -0.00076 -2.30904 Z8 1.69875 0.00001 0.00000 -0.00002 0.00014 1.69889 X9 -0.00473 0.00001 0.00000 0.00063 0.00084 -0.00389 Y9 2.39751 -0.00002 0.00000 -0.00070 -0.00091 2.39660 Z9 -1.66753 0.00000 0.00000 -0.00040 -0.00025 -1.66778 X10 0.01124 0.00002 0.00000 -0.00031 -0.00028 0.01096 Y10 2.40339 -0.00002 0.00000 -0.00047 -0.00069 2.40271 Z10 1.67320 -0.00002 0.00000 -0.00033 -0.00018 1.67302 X11 3.34564 0.00009 0.00000 0.00014 0.00020 3.34584 Y11 1.36814 -0.00002 0.00000 -0.00058 -0.00097 1.36718 Z11 0.16123 0.00003 0.00000 0.00083 0.00116 0.16238 X12 3.98201 -0.00002 0.00000 0.00044 0.00054 3.98255 Y12 0.49973 0.00002 0.00000 0.00445 0.00403 0.50376 Z12 -1.32209 0.00000 0.00000 -0.00194 -0.00158 -1.32367 Item Value Threshold Converged? 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ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 13 minutes 30.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 01:57:42 2010.