Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------ Hydroxyacetone(CH3C(=O)-CH2OH) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.25839 -0.00159 0.58703 O 0.23749 -0.00365 1.80273 C 1.5348 -0.00067 -0.22152 H 1.56595 0.87682 -0.87756 H 2.39287 -0.00298 0.4532 H 1.56463 -0.87489 -0.88198 C -1.07041 -0.00007 -0.17228 H -1.63277 -0.88766 0.15869 H -1.63447 0.88402 0.16487 O -0.84793 0.00483 -1.57291 H -1.70945 0.00923 -2.0152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258394 -0.001590 0.587031 2 8 0 0.237491 -0.003654 1.802729 3 6 0 1.534802 -0.000672 -0.221516 4 1 0 1.565954 0.876823 -0.877557 5 1 0 2.392874 -0.002982 0.453204 6 1 0 1.564626 -0.874886 -0.881981 7 6 0 -1.070410 -0.000069 -0.172277 8 1 0 -1.632772 -0.887657 0.158694 9 1 0 -1.634471 0.884023 0.164866 10 8 0 -0.847926 0.004833 -1.572911 11 1 0 -1.709452 0.009235 -2.015204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215880 0.000000 3 C 1.510948 2.404286 0.000000 4 H 2.150893 3.118331 1.096064 0.000000 5 H 2.138672 2.543009 1.091578 1.796880 0.000000 6 H 2.151019 3.118975 1.096063 1.751714 1.796923 7 C 1.530448 2.368812 2.605677 2.866491 3.519314 8 H 2.131924 2.642385 3.311318 3.797243 4.132217 9 H 2.132011 2.640987 3.313044 3.365920 4.133936 10 O 2.426796 3.545864 2.739287 2.659079 3.822040 11 H 3.262539 4.285717 3.707101 3.574246 4.787721 6 7 8 9 10 6 H 0.000000 7 C 2.865728 0.000000 8 H 3.362518 1.101638 0.000000 9 H 3.797877 1.101566 1.771692 0.000000 10 O 2.659266 1.418203 2.100233 2.100356 0.000000 11 H 3.575674 1.950600 2.352898 2.350230 0.968436 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621822 -0.157204 0.000036 2 8 0 -1.567666 -0.921234 -0.000791 3 6 0 -0.769081 1.346551 0.000293 4 1 0 -0.268915 1.775403 -0.875650 5 1 0 -1.828804 1.608331 0.000486 6 1 0 -0.268545 1.775321 0.876064 7 6 0 0.794062 -0.738187 0.001113 8 1 0 0.876869 -1.386071 0.888241 9 1 0 0.877026 -1.389430 -0.883448 10 8 0 1.761797 0.298531 -0.000576 11 1 0 2.640358 -0.108891 -0.003413 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5869662 4.0730491 2.8604698 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.175073713626 -0.297071920512 0.000067290460 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.175073713626 -0.297071920512 0.000067290460 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.175073713626 -0.297071920512 0.000067290460 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.175073713626 -0.297071920512 0.000067290460 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -2.962458744261 -1.740880761484 -0.001494400603 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -2.962458744261 -1.740880761484 -0.001494400603 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -2.962458744261 -1.740880761484 -0.001494400603 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -2.962458744261 -1.740880761484 -0.001494400603 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.453351589295 2.544613404226 0.000554326174 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 -1.453351589295 2.544613404226 0.000554326174 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 -1.453351589295 2.544613404226 0.000554326174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.453351589295 2.544613404226 0.000554326174 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.508176599089 3.355026258753 -1.654739347833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.508176599089 3.355026258753 -1.654739347833 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.455938008872 3.039305013148 0.000917798105 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 -3.455938008872 3.039305013148 0.000917798105 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.507475920695 3.354870941098 1.655521206318 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 -0.507475920695 3.354870941098 1.655521206318 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.500560147549 -1.394971384266 0.002103086933 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 C7 Shell 20 SP 3 bf 53 - 56 1.500560147549 -1.394971384266 0.002103086933 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 C7 Shell 21 SP 1 bf 57 - 60 1.500560147549 -1.394971384266 0.002103086933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.500560147549 -1.394971384266 0.002103086933 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.657041941257 -2.619295472666 1.678531808834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.657041941257 -2.619295472666 1.678531808834 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.657339732224 -2.625642584248 -1.669474567840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.657339732224 -2.625642584248 -1.669474567840 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 27 S 6 bf 71 - 71 3.329314645878 0.564141984235 -0.001087642888 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 O10 Shell 28 SP 3 bf 72 - 75 3.329314645878 0.564141984235 -0.001087642888 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 O10 Shell 29 SP 1 bf 76 - 79 3.329314645878 0.564141984235 -0.001087642888 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 30 D 1 bf 80 - 85 3.329314645878 0.564141984235 -0.001087642888 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 4.989552574476 -0.205774534785 -0.006448771059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 4.989552574476 -0.205774534785 -0.006448771059 0.1612777588D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2830819807 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.356422361 A.U. after 13 cycles Convg = 0.9647D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 37.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16077 -19.13628 -10.27708 -10.24534 -10.18402 Alpha occ. eigenvalues -- -1.04234 -1.02880 -0.75384 -0.70210 -0.53578 Alpha occ. eigenvalues -- -0.52238 -0.47716 -0.46294 -0.41805 -0.41619 Alpha occ. eigenvalues -- -0.38617 -0.35981 -0.35117 -0.28262 -0.24592 Alpha virt. eigenvalues -- -0.01311 0.05960 0.12007 0.13699 0.16108 Alpha virt. eigenvalues -- 0.16255 0.18265 0.18937 0.23900 0.29645 Alpha virt. eigenvalues -- 0.33219 0.51965 0.53861 0.56879 0.58977 Alpha virt. eigenvalues -- 0.61454 0.63432 0.69402 0.71113 0.73550 Alpha virt. eigenvalues -- 0.76602 0.82489 0.83123 0.85957 0.86805 Alpha virt. eigenvalues -- 0.91517 0.92826 0.94257 0.98776 1.01002 Alpha virt. eigenvalues -- 1.05494 1.07890 1.12048 1.22836 1.34979 Alpha virt. eigenvalues -- 1.41931 1.43832 1.54301 1.57634 1.67230 Alpha virt. eigenvalues -- 1.71789 1.77317 1.78035 1.84471 1.87076 Alpha virt. eigenvalues -- 1.90352 1.97771 2.04867 2.07974 2.09729 Alpha virt. eigenvalues -- 2.17545 2.19628 2.34782 2.38419 2.39663 Alpha virt. eigenvalues -- 2.44666 2.49370 2.61420 2.72282 2.77294 Alpha virt. eigenvalues -- 2.97847 3.03028 3.77641 3.96871 4.11228 Alpha virt. eigenvalues -- 4.28494 4.51003 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16077 -19.13628 -10.27708 -10.24534 -10.18402 1 1 C 1S -0.00003 -0.00002 0.99293 -0.00350 -0.00144 2 2S -0.00007 0.00040 0.04888 -0.00049 -0.00034 3 2PX 0.00001 0.00003 -0.00061 -0.00009 0.00011 4 2PY -0.00002 0.00001 -0.00054 0.00012 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00203 -0.00285 -0.01062 0.00419 0.00486 7 3PX 0.00071 0.00312 -0.00402 0.00356 -0.00076 8 3PY 0.00018 0.00260 -0.00364 -0.00164 0.00368 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00008 -0.00060 -0.00865 -0.00034 -0.00011 11 4YY 0.00000 -0.00039 -0.00882 -0.00017 -0.00047 12 4ZZ -0.00006 -0.00006 -0.00945 -0.00015 -0.00016 13 4XY -0.00002 -0.00053 0.00064 0.00005 0.00005 14 4XZ 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4XY 0.00833 29 4XZ 0.00665 30 4YZ 0.00424 31 3 C 1S 1.99189 32 2S 0.67950 33 2PX 0.73728 34 2PY 0.69716 35 2PZ 0.71742 36 3S 0.64307 37 3PX 0.35185 38 3PY 0.29539 39 3PZ 0.37392 40 4XX 0.00751 41 4YY -0.00169 42 4ZZ 0.00563 43 4XY 0.00473 44 4XZ 0.00616 45 4YZ 0.00485 46 4 H 1S 0.51788 47 2S 0.30103 48 5 H 1S 0.52291 49 2S 0.30480 50 6 H 1S 0.51790 51 2S 0.30107 52 7 C 1S 1.99197 53 2S 0.69296 54 2PX 0.65360 55 2PY 0.66012 56 2PZ 0.74455 57 3S 0.53522 58 3PX 0.22680 59 3PY 0.22646 60 3PZ 0.33376 61 4XX 0.00072 62 4YY 0.00212 63 4ZZ 0.00569 64 4XY 0.01628 65 4XZ 0.00599 66 4YZ 0.01904 67 8 H 1S 0.52985 68 2S 0.31080 69 9 H 1S 0.52986 70 2S 0.31077 71 10 O 1S 1.99239 72 2S 0.89818 73 2PX 0.81791 74 2PY 0.94627 75 2PZ 1.16144 76 3S 0.98068 77 3PX 0.43550 78 3PY 0.58273 79 3PZ 0.77416 80 4XX 0.02630 81 4YY -0.00091 82 4ZZ -0.01384 83 4XY 0.01161 84 4XZ 0.00101 85 4YZ 0.00315 86 11 H 1S 0.47843 87 2S 0.11900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515102 0.577536 0.342499 -0.019617 -0.021874 -0.019647 2 O 0.577536 8.000537 -0.073733 0.001355 0.004038 0.001360 3 C 0.342499 -0.073733 5.308899 0.353490 0.349133 0.353505 4 H -0.019617 0.001355 0.353490 0.526383 -0.023053 -0.024545 5 H -0.021874 0.004038 0.349133 -0.023053 0.535922 -0.023065 6 H -0.019647 0.001360 0.353505 -0.024545 -0.023065 0.526469 7 C 0.289332 -0.078849 -0.136177 0.003404 0.006585 0.003434 8 H -0.032114 0.001987 0.004764 0.000173 -0.000106 -0.000471 9 H -0.031981 0.001986 0.004790 -0.000471 -0.000106 0.000172 10 O -0.032901 0.001458 0.007965 0.001747 0.000244 0.001713 11 H 0.005240 -0.000118 -0.000445 0.000043 -0.000005 0.000043 7 8 9 10 11 1 C 0.289332 -0.032114 -0.031981 -0.032901 0.005240 2 O -0.078849 0.001987 0.001986 0.001458 -0.000118 3 C -0.136177 0.004764 0.004790 0.007965 -0.000445 4 H 0.003404 0.000173 -0.000471 0.001747 0.000043 5 H 0.006585 -0.000106 -0.000106 0.000244 -0.000005 6 H 0.003434 -0.000471 0.000172 0.001713 0.000043 7 C 5.133944 0.352568 0.352590 0.205384 -0.016923 8 H 0.352568 0.596024 -0.042651 -0.035295 -0.004237 9 H 0.352590 -0.042651 0.595828 -0.035197 -0.004325 10 O 0.205384 -0.035295 -0.035197 8.268568 0.232898 11 H -0.016923 -0.004237 -0.004325 0.232898 0.385260 Mulliken atomic charges: 1 1 C 0.428424 2 O -0.437556 3 C -0.514690 4 H 0.181089 5 H 0.172285 6 H 0.181033 7 C -0.115291 8 H 0.159358 9 H 0.159364 10 O -0.616584 11 H 0.402568 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.428424 2 O -0.437556 3 C 0.019717 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.203430 8 H 0.000000 9 H 0.000000 10 O -0.214016 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.772316 2 O -0.653022 3 C -0.117767 4 H 0.035334 5 H 0.006365 6 H 0.035262 7 C 0.354686 8 H -0.058614 9 H -0.058414 10 O -0.565791 11 H 0.249644 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.772316 2 O -0.653022 3 C -0.040806 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.237658 8 H 0.000000 9 H 0.000000 10 O -0.316147 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.4324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8133 Y= 0.2776 Z= -0.0018 Tot= 2.8270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0988 YY= -30.3225 ZZ= -29.0232 XY= -6.0811 XZ= -0.0167 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3827 YY= -0.8410 ZZ= 0.4583 XY= -6.0811 XZ= -0.0167 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6853 YYY= -0.4671 ZZZ= -0.0043 XYY= 3.3403 XXY= -0.5135 XXZ= -0.0415 XZZ= 0.6289 YZZ= -1.1424 YYZ= -0.0038 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.1470 YYYY= -189.0829 ZZZZ= -38.5008 XXXY= -13.2787 XXXZ= -0.1435 YYYX= 2.4517 YYYZ= 0.0067 ZZZX= -0.0040 ZZZY= -0.0025 XXYY= -84.4466 XXZZ= -57.2428 YYZZ= -34.8038 XXYZ= 0.0039 YYXZ= -0.0085 ZZXY= 1.7778 N-N= 1.762830819807D+02 E-N=-9.805387342862D+02 KE= 2.659743988120D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16077 29.02805 2 (A)--O -19.13628 29.02764 3 (A)--O -10.27708 15.88560 4 (A)--O -10.24534 15.88569 5 (A)--O -10.18402 15.88063 6 (A)--O -1.04234 2.53802 7 (A)--O -1.02880 2.62079 8 (A)--O -0.75384 1.61390 9 (A)--O -0.70210 1.51275 10 (A)--O -0.53578 1.43926 11 (A)--O -0.52238 2.05538 12 (A)--O -0.47716 1.08978 13 (A)--O -0.46294 1.49980 14 (A)--O -0.41805 2.01564 15 (A)--O -0.41619 1.10685 16 (A)--O -0.38617 1.44520 17 (A)--O -0.35981 2.06089 18 (A)--O -0.35117 1.81099 19 (A)--O -0.28262 2.17803 20 (A)--O -0.24592 2.29231 21 (A)--V -0.01311 1.83602 22 (A)--V 0.05960 1.21655 23 (A)--V 0.12007 1.11687 24 (A)--V 0.13699 1.08726 25 (A)--V 0.16108 0.98862 26 (A)--V 0.16255 1.11416 27 (A)--V 0.18265 1.72330 28 (A)--V 0.18937 1.14308 29 (A)--V 0.23900 2.27987 30 (A)--V 0.29645 1.83212 31 (A)--V 0.33219 1.67922 32 (A)--V 0.51965 2.20553 33 (A)--V 0.53861 1.91049 34 (A)--V 0.56879 2.37017 35 (A)--V 0.58977 2.30934 36 (A)--V 0.61454 1.85433 37 (A)--V 0.63432 2.00586 38 (A)--V 0.69402 3.27188 39 (A)--V 0.71113 2.25625 40 (A)--V 0.73550 2.47970 41 (A)--V 0.76602 2.38652 42 (A)--V 0.82489 2.51228 43 (A)--V 0.83123 2.77172 44 (A)--V 0.85957 2.60811 45 (A)--V 0.86805 2.58220 46 (A)--V 0.91517 2.63051 47 (A)--V 0.92826 2.56136 48 (A)--V 0.94257 2.78119 49 (A)--V 0.98776 3.40973 50 (A)--V 1.01002 2.79153 51 (A)--V 1.05494 3.15530 52 (A)--V 1.07890 2.61676 53 (A)--V 1.12048 2.87529 54 (A)--V 1.22836 2.60491 55 (A)--V 1.34979 2.47861 56 (A)--V 1.41931 2.85656 57 (A)--V 1.43832 2.63261 58 (A)--V 1.54301 2.70908 59 (A)--V 1.57634 2.99467 60 (A)--V 1.67230 2.93390 61 (A)--V 1.71789 2.78930 62 (A)--V 1.77317 3.27851 63 (A)--V 1.78035 2.84981 64 (A)--V 1.84471 3.01046 65 (A)--V 1.87076 3.11313 66 (A)--V 1.90352 3.07267 67 (A)--V 1.97771 3.37966 68 (A)--V 2.04867 3.29846 69 (A)--V 2.07974 3.85501 70 (A)--V 2.09729 3.61870 71 (A)--V 2.17545 3.51636 72 (A)--V 2.19628 3.57219 73 (A)--V 2.34782 3.65236 74 (A)--V 2.38419 3.85422 75 (A)--V 2.39663 3.68365 76 (A)--V 2.44666 3.93390 77 (A)--V 2.49370 4.10175 78 (A)--V 2.61420 3.86753 79 (A)--V 2.72282 4.45327 80 (A)--V 2.77294 4.56336 81 (A)--V 2.97847 5.14003 82 (A)--V 3.03028 4.57731 83 (A)--V 3.77641 10.37342 84 (A)--V 3.96871 10.45239 85 (A)--V 4.11228 10.39627 86 (A)--V 4.28494 10.26820 87 (A)--V 4.51003 10.48461 Total kinetic energy from orbitals= 2.659743988120D+02 Exact polarizability: 43.093 0.932 40.335 -0.004 0.001 28.044 Approx polarizability: 59.354 8.409 55.628 -0.001 0.006 39.120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021102 0.000004455 0.000122837 2 8 0.000010754 -0.000005808 -0.000083010 3 6 -0.000068923 -0.000000154 -0.000016085 4 1 0.000015761 -0.000000875 0.000001057 5 1 0.000012701 0.000000939 0.000001448 6 1 0.000016214 0.000000471 0.000002872 7 6 -0.000005834 -0.000019474 -0.000077994 8 1 -0.000006031 0.000011840 0.000008637 9 1 0.000002175 0.000003524 0.000009078 10 8 -0.000000746 0.000021532 0.000022278 11 1 0.000002827 -0.000016449 0.000008882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122837 RMS 0.000033237 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000021( 1) 0.000004( 12) 0.000123( 23) 2 O 0.000011( 2) -0.000006( 13) -0.000083( 24) 3 C -0.000069( 3) 0.000000( 14) -0.000016( 25) 4 H 0.000016( 4) -0.000001( 15) 0.000001( 26) 5 H 0.000013( 5) 0.000001( 16) 0.000001( 27) 6 H 0.000016( 6) 0.000000( 17) 0.000003( 28) 7 C -0.000006( 7) -0.000019( 18) -0.000078( 29) 8 H -0.000006( 8) 0.000012( 19) 0.000009( 30) 9 H 0.000002( 9) 0.000004( 20) 0.000009( 31) 10 O -0.000001( 10) 0.000022( 21) 0.000022( 32) 11 H 0.000003( 11) -0.000016( 22) 0.000009( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000122837 RMS 0.000033237 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2830819807 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.2830819807 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -268.354407685 A.U. after 10 cycles Convg = 0.1961D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 37.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16511 -19.13434 -10.27551 -10.24723 -10.18192 Alpha occ. eigenvalues -- -1.04321 -1.03002 -0.75325 -0.70252 -0.53695 Alpha occ. eigenvalues -- -0.52417 -0.47844 -0.46225 -0.41583 -0.41530 Alpha occ. eigenvalues -- -0.38453 -0.36252 -0.34959 -0.28609 -0.24408 Alpha virt. eigenvalues -- -0.01171 0.05330 0.11861 0.13700 0.16035 Alpha virt. eigenvalues -- 0.16487 0.18233 0.18890 0.23861 0.29682 Alpha virt. eigenvalues -- 0.33389 0.51864 0.54041 0.56692 0.59109 Alpha virt. eigenvalues -- 0.61571 0.63394 0.69591 0.71023 0.73605 Alpha virt. eigenvalues -- 0.76399 0.82301 0.83029 0.86027 0.87064 Alpha virt. eigenvalues -- 0.91535 0.93020 0.94092 0.98635 1.00773 Alpha virt. eigenvalues -- 1.05576 1.07890 1.12284 1.22660 1.34931 Alpha virt. eigenvalues -- 1.41884 1.43987 1.54092 1.57580 1.67289 Alpha virt. eigenvalues -- 1.71442 1.77365 1.78142 1.84549 1.87165 Alpha virt. eigenvalues -- 1.90562 1.97755 2.04868 2.07861 2.09640 Alpha virt. eigenvalues -- 2.17533 2.19748 2.34694 2.38448 2.39639 Alpha virt. eigenvalues -- 2.44508 2.49272 2.61596 2.72148 2.77218 Alpha virt. eigenvalues -- 2.98132 3.03078 3.77253 3.97085 4.11275 Alpha virt. eigenvalues -- 4.28556 4.51048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514698 0.578964 0.343125 -0.020014 -0.021417 -0.020046 2 O 0.578964 7.991717 -0.073289 0.001342 0.003931 0.001347 3 C 0.343125 -0.073289 5.309312 0.352817 0.351314 0.352831 4 H -0.020014 0.001342 0.352817 0.531183 -0.022582 -0.025348 5 H -0.021417 0.003931 0.351314 -0.022582 0.523460 -0.022594 6 H -0.020046 0.001347 0.352831 -0.025348 -0.022594 0.531273 7 C 0.284633 -0.078993 -0.138352 0.003592 0.006507 0.003623 8 H -0.031503 0.002021 0.004778 0.000171 -0.000104 -0.000477 9 H -0.031371 0.002021 0.004803 -0.000477 -0.000104 0.000170 10 O -0.031704 0.001443 0.007851 0.001655 0.000234 0.001621 11 H 0.005224 -0.000121 -0.000450 0.000050 -0.000005 0.000050 7 8 9 10 11 1 C 0.284633 -0.031503 -0.031371 -0.031704 0.005224 2 O -0.078993 0.002021 0.002021 0.001443 -0.000121 3 C -0.138352 0.004778 0.004803 0.007851 -0.000450 4 H 0.003592 0.000171 -0.000477 0.001655 0.000050 5 H 0.006507 -0.000104 -0.000104 0.000234 -0.000005 6 H 0.003623 -0.000477 0.000170 0.001621 0.000050 7 C 5.146850 0.352333 0.352352 0.202333 -0.017249 8 H 0.352333 0.597141 -0.042763 -0.035345 -0.004338 9 H 0.352352 -0.042763 0.596949 -0.035247 -0.004427 10 O 0.202333 -0.035345 -0.035247 8.272516 0.231091 11 H -0.017249 -0.004338 -0.004427 0.231091 0.393089 Mulliken atomic charges: 1 1 C 0.429411 2 O -0.430381 3 C -0.514739 4 H 0.177611 5 H 0.181360 6 H 0.177551 7 C -0.117631 8 H 0.158087 9 H 0.158094 10 O -0.616450 11 H 0.397086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.429411 2 O -0.430381 3 C 0.021784 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.198550 8 H 0.000000 9 H 0.000000 10 O -0.219364 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.769468 2 O -0.643231 3 C -0.117126 4 H 0.032368 5 H 0.013636 6 H 0.032295 7 C 0.355719 8 H -0.059950 9 H -0.059749 10 O -0.563692 11 H 0.240262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.769468 2 O -0.643231 3 C -0.038827 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.236020 8 H 0.000000 9 H 0.000000 10 O -0.323430 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.4408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6063 Y= 0.2730 Z= -0.0017 Tot= 2.6205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0977 YY= -30.3110 ZZ= -29.0471 XY= -6.0848 XZ= -0.0166 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3875 YY= -0.8258 ZZ= 0.4382 XY= -6.0848 XZ= -0.0166 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.4586 YYY= -0.4589 ZZZ= -0.0043 XYY= 3.0138 XXY= -0.3912 XXZ= -0.0410 XZZ= 0.5419 YZZ= -1.1629 YYZ= -0.0038 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8005 YYYY= -189.0754 ZZZZ= -38.5782 XXXY= -13.3881 XXXZ= -0.1418 YYYX= 2.2951 YYYZ= 0.0067 ZZZX= -0.0040 ZZZY= -0.0025 XXYY= -84.1168 XXZZ= -57.2499 YYZZ= -34.8857 XXYZ= 0.0041 YYXZ= -0.0086 ZZXY= 1.7921 N-N= 1.762830819807D+02 E-N=-9.805282966788D+02 KE= 2.659759054345D+02 Exact polarizability: 43.120 0.974 40.325 -0.004 0.001 28.079 Approx polarizability: 59.437 8.497 55.641 -0.001 0.006 39.161 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002123347 -0.000102517 -0.000005956 2 8 0.001714253 0.000474618 0.000006515 3 6 0.000059343 -0.000037250 0.000000121 4 1 -0.000132371 0.000051252 -0.000124037 5 1 0.000137992 -0.000045641 -0.000000925 6 1 -0.000133751 0.000050418 0.000124607 7 6 -0.000571757 -0.000985933 0.000022261 8 1 0.000075365 0.000088579 0.000008537 9 1 0.000069587 0.000094803 -0.000024824 10 8 0.001226172 0.000636073 -0.000021977 11 1 -0.000321486 -0.000224404 0.000015678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123347 RMS 0.000581812 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2830819807 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.2830819807 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -268.358590934 A.U. after 10 cycles Convg = 0.1949D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15645 -19.13825 -10.27865 -10.24347 -10.18614 Alpha occ. eigenvalues -- -1.04279 -1.02630 -0.75457 -0.70160 -0.53514 Alpha occ. eigenvalues -- -0.52018 -0.47601 -0.46364 -0.42026 -0.41701 Alpha occ. eigenvalues -- -0.38793 -0.35692 -0.35280 -0.27909 -0.24775 Alpha virt. eigenvalues -- -0.01453 0.06565 0.12120 0.13717 0.15968 Alpha virt. eigenvalues -- 0.16164 0.18367 0.19000 0.23944 0.29614 Alpha virt. eigenvalues -- 0.33049 0.52061 0.53677 0.57064 0.58841 Alpha virt. eigenvalues -- 0.61332 0.63471 0.69207 0.71209 0.73495 Alpha virt. eigenvalues -- 0.76784 0.82671 0.83227 0.85890 0.86540 Alpha virt. eigenvalues -- 0.91421 0.92702 0.94421 0.98889 1.01252 Alpha virt. eigenvalues -- 1.05440 1.07885 1.11823 1.23013 1.35023 Alpha virt. eigenvalues -- 1.41977 1.43679 1.54508 1.57682 1.67176 Alpha virt. eigenvalues -- 1.72123 1.77267 1.77935 1.84396 1.86987 Alpha virt. eigenvalues -- 1.90143 1.97778 2.04860 2.08092 2.09817 Alpha virt. eigenvalues -- 2.17561 2.19507 2.34854 2.38380 2.39701 Alpha virt. eigenvalues -- 2.44813 2.49488 2.61245 2.72406 2.77375 Alpha virt. eigenvalues -- 2.97561 3.02981 3.78024 3.96659 4.11176 Alpha virt. eigenvalues -- 4.28432 4.50960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515931 0.576023 0.341866 -0.019228 -0.022331 -0.019256 2 O 0.576023 8.009422 -0.074185 0.001367 0.004148 0.001372 3 C 0.341866 -0.074185 5.308722 0.354142 0.346726 0.354158 4 H -0.019228 0.001367 0.354142 0.521617 -0.023523 -0.023752 5 H -0.022331 0.004148 0.346726 -0.023523 0.548684 -0.023536 6 H -0.019256 0.001372 0.354158 -0.023752 -0.023536 0.521698 7 C 0.293710 -0.078698 -0.134026 0.003220 0.006663 0.003249 8 H -0.032711 0.001952 0.004752 0.000176 -0.000108 -0.000466 9 H -0.032578 0.001950 0.004778 -0.000465 -0.000107 0.000174 10 O -0.034093 0.001472 0.008090 0.001841 0.000254 0.001806 11 H 0.005249 -0.000116 -0.000440 0.000038 -0.000005 0.000038 7 8 9 10 11 1 C 0.293710 -0.032711 -0.032578 -0.034093 0.005249 2 O -0.078698 0.001952 0.001950 0.001472 -0.000116 3 C -0.134026 0.004752 0.004778 0.008090 -0.000440 4 H 0.003220 0.000176 -0.000465 0.001841 0.000038 5 H 0.006663 -0.000108 -0.000107 0.000254 -0.000005 6 H 0.003249 -0.000466 0.000174 0.001806 0.000038 7 C 5.121539 0.352774 0.352800 0.208365 -0.016597 8 H 0.352774 0.594903 -0.042542 -0.035241 -0.004138 9 H 0.352800 -0.042542 0.594704 -0.035144 -0.004226 10 O 0.208365 -0.035241 -0.035144 8.264710 0.234577 11 H -0.016597 -0.004138 -0.004226 0.234577 0.377641 Mulliken atomic charges: 1 1 C 0.427418 2 O -0.444708 3 C -0.514582 4 H 0.184568 5 H 0.163135 6 H 0.184515 7 C -0.112997 8 H 0.160650 9 H 0.160656 10 O -0.616635 11 H 0.407979 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.427418 2 O -0.444708 3 C 0.017636 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.208309 8 H 0.000000 9 H 0.000000 10 O -0.208655 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.775189 2 O -0.662800 3 C -0.118291 4 H 0.038294 5 H -0.000986 6 H 0.038223 7 C 0.353380 8 H -0.057207 9 H -0.057009 10 O -0.567545 11 H 0.258752 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.775189 2 O -0.662800 3 C -0.042759 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.239164 8 H 0.000000 9 H 0.000000 10 O -0.308793 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.4264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0203 Y= 0.2820 Z= -0.0018 Tot= 3.0334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1027 YY= -30.3343 ZZ= -28.9996 XY= -6.0765 XZ= -0.0169 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3761 YY= -0.8554 ZZ= 0.4793 XY= -6.0765 XZ= -0.0169 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.9078 YYY= -0.4769 ZZZ= -0.0042 XYY= 3.6679 XXY= -0.6371 XXZ= -0.0420 XZZ= 0.7160 YZZ= -1.1223 YYZ= -0.0038 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.5305 YYYY= -189.0939 ZZZZ= -38.4241 XXXY= -13.1612 XXXZ= -0.1452 YYYX= 2.6115 YYYZ= 0.0067 ZZZX= -0.0041 ZZZY= -0.0026 XXYY= -84.7817 XXZZ= -57.2374 YYZZ= -34.7222 XXYZ= 0.0037 YYXZ= -0.0085 ZZXY= 1.7638 N-N= 1.762830819807D+02 E-N=-9.805489006747D+02 KE= 2.659729053405D+02 Exact polarizability: 43.085 0.885 40.348 -0.004 0.000 28.006 Approx polarizability: 59.293 8.317 55.618 -0.001 0.006 39.079 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001903925 -0.000010086 -0.000003559 2 8 -0.001627218 -0.000364316 0.000005481 3 6 0.000067038 -0.000057046 0.000000341 4 1 0.000116624 -0.000026407 0.000122612 5 1 -0.000183861 0.000068515 -0.000000970 6 1 0.000114594 -0.000027085 -0.000122424 7 6 0.000706689 0.001071796 0.000017037 8 1 -0.000080046 -0.000110452 -0.000028331 9 1 -0.000085096 -0.000104308 0.000013836 10 8 -0.001276809 -0.000648290 -0.000021120 11 1 0.000344160 0.000207680 0.000017098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903925 RMS 0.000561629 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2830819807 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.2830819807 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -268.356287950 A.U. after 9 cycles Convg = 0.8449D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16037 -19.13569 -10.27676 -10.24346 -10.18743 Alpha occ. eigenvalues -- -1.04167 -1.02821 -0.75510 -0.70217 -0.53551 Alpha occ. eigenvalues -- -0.52198 -0.47609 -0.46378 -0.41835 -0.41819 Alpha occ. eigenvalues -- -0.38827 -0.35940 -0.35127 -0.28187 -0.24537 Alpha virt. eigenvalues -- -0.01272 0.06065 0.11900 0.13704 0.15914 Alpha virt. eigenvalues -- 0.15992 0.18247 0.18967 0.23830 0.29578 Alpha virt. eigenvalues -- 0.33260 0.51969 0.53740 0.57073 0.58712 Alpha virt. eigenvalues -- 0.61330 0.63327 0.69434 0.71163 0.73608 Alpha virt. eigenvalues -- 0.76545 0.82727 0.82991 0.85632 0.86933 Alpha virt. eigenvalues -- 0.91615 0.92693 0.94082 0.98824 1.00809 Alpha virt. eigenvalues -- 1.05539 1.07953 1.12157 1.22812 1.34975 Alpha virt. eigenvalues -- 1.41840 1.43834 1.54328 1.57645 1.67233 Alpha virt. eigenvalues -- 1.71805 1.77316 1.78128 1.84507 1.87013 Alpha virt. eigenvalues -- 1.90316 1.97821 2.04832 2.08050 2.09763 Alpha virt. eigenvalues -- 2.17471 2.19411 2.34796 2.38328 2.39633 Alpha virt. eigenvalues -- 2.44619 2.49380 2.61496 2.72310 2.77322 Alpha virt. eigenvalues -- 2.97979 3.03072 3.77646 3.96957 4.11226 Alpha virt. eigenvalues -- 4.28354 4.51025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514370 0.579482 0.336244 -0.019352 -0.021275 -0.019380 2 O 0.579482 7.993092 -0.074156 0.001336 0.004358 0.001341 3 C 0.336244 -0.074156 5.320482 0.352516 0.347559 0.352529 4 H -0.019352 0.001336 0.352516 0.532189 -0.023411 -0.025214 5 H -0.021275 0.004358 0.347559 -0.023411 0.540524 -0.023423 6 H -0.019380 0.001341 0.352529 -0.025214 -0.023423 0.532273 7 C 0.292048 -0.078701 -0.137877 0.003591 0.006576 0.003621 8 H -0.031955 0.001797 0.004826 0.000172 -0.000106 -0.000464 9 H -0.031822 0.001796 0.004851 -0.000463 -0.000105 0.000171 10 O -0.032786 0.001456 0.008268 0.001808 0.000250 0.001773 11 H 0.005221 -0.000118 -0.000485 0.000044 -0.000005 0.000044 7 8 9 10 11 1 C 0.292048 -0.031955 -0.031822 -0.032786 0.005221 2 O -0.078701 0.001797 0.001796 0.001456 -0.000118 3 C -0.137877 0.004826 0.004851 0.008268 -0.000485 4 H 0.003591 0.000172 -0.000463 0.001808 0.000044 5 H 0.006576 -0.000106 -0.000105 0.000250 -0.000005 6 H 0.003621 -0.000464 0.000171 0.001773 0.000044 7 C 5.132908 0.354476 0.354505 0.203682 -0.017323 8 H 0.354476 0.586697 -0.041233 -0.035220 -0.004164 9 H 0.354505 -0.041233 0.586470 -0.035122 -0.004251 10 O 0.203682 -0.035220 -0.035122 8.274105 0.233558 11 H -0.017323 -0.004164 -0.004251 0.233558 0.383915 Mulliken atomic charges: 1 1 C 0.429204 2 O -0.431684 3 C -0.514756 4 H 0.176785 5 H 0.169057 6 H 0.176730 7 C -0.117506 8 H 0.165172 9 H 0.165203 10 O -0.621770 11 H 0.403564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.429204 2 O -0.431684 3 C 0.007817 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.212869 8 H 0.000000 9 H 0.000000 10 O -0.218206 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.769584 2 O -0.645685 3 C -0.113618 4 H 0.030579 5 H 0.002954 6 H 0.030507 7 C 0.350834 8 H -0.052722 9 H -0.052504 10 O -0.570774 11 H 0.250846 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.769584 2 O -0.645685 3 C -0.049578 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.245608 8 H 0.000000 9 H 0.000000 10 O -0.319928 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.4541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8089 Y= 0.0840 Z= -0.0018 Tot= 2.8101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0847 YY= -30.3716 ZZ= -29.0176 XY= -6.0531 XZ= -0.0167 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4066 YY= -0.8803 ZZ= 0.4737 XY= -6.0531 XZ= -0.0167 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6679 YYY= -1.2838 ZZZ= -0.0041 XYY= 3.4821 XXY= -0.8717 XXZ= -0.0416 XZZ= 0.6582 YZZ= -1.3198 YYZ= -0.0040 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.1203 YYYY= -189.6878 ZZZZ= -38.4745 XXXY= -13.1286 XXXZ= -0.1435 YYYX= 2.6827 YYYZ= 0.0070 ZZZX= -0.0038 ZZZY= -0.0028 XXYY= -84.4804 XXZZ= -57.2046 YYZZ= -34.8297 XXYZ= 0.0040 YYXZ= -0.0085 ZZXY= 1.7457 N-N= 1.762830819807D+02 E-N=-9.805333347970D+02 KE= 2.659735249384D+02 Exact polarizability: 43.141 0.919 40.279 -0.004 0.000 28.020 Approx polarizability: 59.467 8.413 55.520 -0.001 0.006 39.086 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031243 -0.002150547 -0.000005304 2 8 0.000398341 0.001482365 0.000006611 3 6 -0.000008092 0.000725797 -0.000000270 4 1 -0.000007960 -0.000081374 -0.000096742 5 1 -0.000130647 -0.000039306 -0.000000831 6 1 -0.000009695 -0.000082095 0.000097362 7 6 -0.000676617 -0.000593644 0.000020520 8 1 0.000018930 0.000076762 -0.000208904 9 1 0.000013363 0.000083873 0.000193422 10 8 0.000554484 0.000974998 -0.000022506 11 1 -0.000120866 -0.000396827 0.000016642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150547 RMS 0.000547609 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2830819807 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.2830819807 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -268.356700812 A.U. after 9 cycles Convg = 0.8546D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 37.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16118 -19.13689 -10.27739 -10.24724 -10.18063 Alpha occ. eigenvalues -- -1.04302 -1.02940 -0.75275 -0.70193 -0.53612 Alpha occ. eigenvalues -- -0.52276 -0.47834 -0.46219 -0.41780 -0.41423 Alpha occ. eigenvalues -- -0.38393 -0.36021 -0.35098 -0.28337 -0.24647 Alpha virt. eigenvalues -- -0.01352 0.05849 0.11927 0.13876 0.16113 Alpha virt. eigenvalues -- 0.16560 0.18313 0.19020 0.23960 0.29727 Alpha virt. eigenvalues -- 0.33178 0.51948 0.53973 0.56686 0.59240 Alpha virt. eigenvalues -- 0.61583 0.63544 0.69366 0.71065 0.73493 Alpha virt. eigenvalues -- 0.76659 0.82231 0.83252 0.86301 0.86669 Alpha virt. eigenvalues -- 0.91319 0.93054 0.94441 0.98725 1.01201 Alpha virt. eigenvalues -- 1.05452 1.07824 1.11941 1.22864 1.34980 Alpha virt. eigenvalues -- 1.42019 1.43831 1.54275 1.57622 1.67226 Alpha virt. eigenvalues -- 1.71772 1.77316 1.77941 1.84434 1.87137 Alpha virt. eigenvalues -- 1.90391 1.97719 2.04899 2.07897 2.09693 Alpha virt. eigenvalues -- 2.17617 2.19844 2.34763 2.38509 2.39700 Alpha virt. eigenvalues -- 2.44713 2.49361 2.61344 2.72253 2.77266 Alpha virt. eigenvalues -- 2.97714 3.02984 3.77635 3.96784 4.11224 Alpha virt. eigenvalues -- 4.28635 4.50983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.516431 0.575531 0.348273 -0.019865 -0.022438 -0.019897 2 O 0.575531 8.008043 -0.073323 0.001373 0.003725 0.001378 3 C 0.348273 -0.073323 5.298075 0.354383 0.350619 0.354400 4 H -0.019865 0.001373 0.354383 0.520650 -0.022694 -0.023885 5 H -0.022438 0.003725 0.350619 -0.022694 0.531370 -0.022707 6 H -0.019897 0.001378 0.354400 -0.023885 -0.022707 0.520737 7 C 0.286498 -0.079025 -0.134495 0.003223 0.006596 0.003252 8 H -0.032273 0.002183 0.004700 0.000175 -0.000106 -0.000479 9 H -0.032140 0.002182 0.004727 -0.000478 -0.000106 0.000174 10 O -0.033011 0.001460 0.007661 0.001688 0.000238 0.001654 11 H 0.005259 -0.000119 -0.000405 0.000043 -0.000005 0.000043 7 8 9 10 11 1 C 0.286498 -0.032273 -0.032140 -0.033011 0.005259 2 O -0.079025 0.002183 0.002182 0.001460 -0.000119 3 C -0.134495 0.004700 0.004727 0.007661 -0.000405 4 H 0.003223 0.000175 -0.000478 0.001688 0.000043 5 H 0.006596 -0.000106 -0.000106 0.000238 -0.000005 6 H 0.003252 -0.000479 0.000174 0.001654 0.000043 7 C 5.135411 0.350543 0.350557 0.207006 -0.016515 8 H 0.350543 0.605515 -0.044095 -0.035362 -0.004310 9 H 0.350557 -0.044095 0.605353 -0.035265 -0.004400 10 O 0.207006 -0.035362 -0.035265 8.263067 0.232228 11 H -0.016515 -0.004310 -0.004400 0.232228 0.386602 Mulliken atomic charges: 1 1 C 0.427630 2 O -0.443408 3 C -0.514616 4 H 0.185389 5 H 0.175510 6 H 0.185330 7 C -0.113051 8 H 0.153510 9 H 0.153492 10 O -0.611364 11 H 0.401579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.427630 2 O -0.443408 3 C 0.031613 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.193951 8 H 0.000000 9 H 0.000000 10 O -0.209785 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.775106 2 O -0.660333 3 C -0.122007 4 H 0.040107 5 H 0.009767 6 H 0.040035 7 C 0.358480 8 H -0.064521 9 H -0.064339 10 O -0.560706 11 H 0.248410 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.775106 2 O -0.660333 3 C -0.032098 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.229621 8 H 0.000000 9 H 0.000000 10 O -0.312296 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.4120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.4715 Z= -0.0017 Tot= 2.8570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1129 YY= -30.2748 ZZ= -29.0295 XY= -6.1086 XZ= -0.0168 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3595 YY= -0.8024 ZZ= 0.4429 XY= -6.1086 XZ= -0.0168 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7037 YYY= 0.3495 ZZZ= -0.0045 XYY= 3.1980 XXY= -0.1551 XXZ= -0.0414 XZZ= 0.5993 YZZ= -0.9645 YYZ= -0.0037 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.1734 YYYY= -188.4913 ZZZZ= -38.5298 XXXY= -13.4263 XXXZ= -0.1435 YYYX= 2.2241 YYYZ= 0.0064 ZZZX= -0.0043 ZZZY= -0.0023 XXYY= -84.4154 XXZZ= -57.2818 YYZZ= -34.7806 XXYZ= 0.0038 YYXZ= -0.0086 ZZXY= 1.8107 N-N= 1.762830819807D+02 E-N=-9.805439137168D+02 KE= 2.659752597114D+02 Exact polarizability: 43.053 0.942 40.400 -0.004 0.001 28.066 Approx polarizability: 59.246 8.406 55.754 -0.001 0.006 39.156 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186764 0.002037758 -0.000004231 2 8 -0.000287471 -0.001384748 0.000005387 3 6 0.000112929 -0.000813553 0.000000755 4 1 -0.000006796 0.000116399 0.000091883 5 1 0.000106847 0.000061937 -0.000001072 6 1 -0.000008476 0.000115605 -0.000091759 7 6 0.000811343 0.000690628 0.000018839 8 1 -0.000025035 -0.000113276 0.000192244 9 1 -0.000030299 -0.000108092 -0.000207590 10 8 -0.000591258 -0.000990076 -0.000020665 11 1 0.000104982 0.000387417 0.000016209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037758 RMS 0.000540894 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2830819807 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.2830819807 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -268.356473734 A.U. after 8 cycles Convg = 0.7263D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16077 -19.13629 -10.27708 -10.24535 -10.18403 Alpha occ. eigenvalues -- -1.04234 -1.02881 -0.75385 -0.70211 -0.53579 Alpha occ. eigenvalues -- -0.52238 -0.47716 -0.46295 -0.41806 -0.41620 Alpha occ. eigenvalues -- -0.38618 -0.35981 -0.35116 -0.28262 -0.24593 Alpha virt. eigenvalues -- -0.01312 0.05960 0.11997 0.13676 0.16092 Alpha virt. eigenvalues -- 0.16291 0.18264 0.18947 0.23900 0.29644 Alpha virt. eigenvalues -- 0.33219 0.51963 0.53861 0.56878 0.58976 Alpha virt. eigenvalues -- 0.61453 0.63432 0.69401 0.71113 0.73550 Alpha virt. eigenvalues -- 0.76602 0.82486 0.83122 0.85955 0.86806 Alpha virt. eigenvalues -- 0.91518 0.92826 0.94259 0.98775 1.01004 Alpha virt. eigenvalues -- 1.05493 1.07890 1.12048 1.22836 1.34978 Alpha virt. eigenvalues -- 1.41930 1.43832 1.54301 1.57633 1.67229 Alpha virt. eigenvalues -- 1.71789 1.77317 1.78034 1.84471 1.87076 Alpha virt. eigenvalues -- 1.90352 1.97770 2.04866 2.07973 2.09728 Alpha virt. eigenvalues -- 2.17545 2.19627 2.34781 2.38419 2.39662 Alpha virt. eigenvalues -- 2.44665 2.49370 2.61419 2.72281 2.77293 Alpha virt. eigenvalues -- 2.97846 3.03027 3.77641 3.96871 4.11227 Alpha virt. eigenvalues -- 4.28494 4.51003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515171 0.577497 0.342492 -0.019354 -0.021872 -0.019910 2 O 0.577497 8.000557 -0.073732 0.001303 0.004038 0.001412 3 C 0.342492 -0.073732 5.309003 0.355089 0.349139 0.351775 4 H -0.019354 0.001303 0.355089 0.516496 -0.022312 -0.024540 5 H -0.021872 0.004038 0.349139 -0.022312 0.535919 -0.023814 6 H -0.019910 0.001412 0.351775 -0.024540 -0.023814 0.536524 7 C 0.289317 -0.078846 -0.136179 0.003433 0.006585 0.003403 8 H -0.032578 0.002034 0.004878 0.000172 -0.000108 -0.000485 9 H -0.031522 0.001940 0.004678 -0.000457 -0.000103 0.000174 10 O -0.032901 0.001458 0.007966 0.001715 0.000244 0.001745 11 H 0.005239 -0.000118 -0.000445 0.000042 -0.000005 0.000045 7 8 9 10 11 1 C 0.289317 -0.032578 -0.031522 -0.032901 0.005239 2 O -0.078846 0.002034 0.001940 0.001458 -0.000118 3 C -0.136179 0.004878 0.004678 0.007966 -0.000445 4 H 0.003433 0.000172 -0.000457 0.001715 0.000042 5 H 0.006585 -0.000108 -0.000103 0.000244 -0.000005 6 H 0.003403 -0.000485 0.000174 0.001745 0.000045 7 C 5.134065 0.350114 0.354893 0.205393 -0.016922 8 H 0.350114 0.606859 -0.042650 -0.035865 -0.004306 9 H 0.354893 -0.042650 0.585217 -0.034635 -0.004255 10 O 0.205393 -0.035865 -0.034635 8.268560 0.232902 11 H -0.016922 -0.004306 -0.004255 0.232902 0.385237 Mulliken atomic charges: 1 1 C 0.428420 2 O -0.437542 3 C -0.514662 4 H 0.188414 5 H 0.172291 6 H 0.173673 7 C -0.115256 8 H 0.151937 9 H 0.166721 10 O -0.616581 11 H 0.402585 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.428420 2 O -0.437542 3 C 0.019715 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.203402 8 H 0.000000 9 H 0.000000 10 O -0.213996 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.772324 2 O -0.652993 3 C -0.117730 4 H 0.040879 5 H 0.006361 6 H 0.029676 7 C 0.354671 8 H -0.064691 9 H -0.052385 10 O -0.565756 11 H 0.249644 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.772324 2 O -0.652993 3 C -0.040814 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.237595 8 H 0.000000 9 H 0.000000 10 O -0.316112 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.4330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8133 Y= 0.2777 Z= -0.1364 Tot= 2.8302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0983 YY= -30.3230 ZZ= -29.0240 XY= -6.0809 XZ= -0.0293 YZ= -0.0133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3835 YY= -0.8412 ZZ= 0.4577 XY= -6.0809 XZ= -0.0293 YZ= -0.0133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6860 YYY= -0.4673 ZZZ= -0.2572 XYY= 3.3397 XXY= -0.5134 XXZ= -0.2106 XZZ= 0.6284 YZZ= -1.1421 YYZ= -0.3111 XYZ= 0.0726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.1422 YYYY= -189.0864 ZZZZ= -38.5045 XXXY= -13.2784 XXXZ= -0.1779 YYYX= 2.4521 YYYZ= -0.1307 ZZZX= -0.0532 ZZZY= -0.0296 XXYY= -84.4466 XXZZ= -57.2434 YYZZ= -34.8063 XXYZ= 0.0417 YYXZ= -0.0390 ZZXY= 1.7786 N-N= 1.762830819807D+02 E-N=-9.805385603374D+02 KE= 2.659743682986D+02 Exact polarizability: 43.095 0.932 40.335 0.033 -0.022 28.043 Approx polarizability: 59.354 8.410 55.629 0.048 -0.029 39.121 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111959 -0.000060616 -0.000275514 2 8 0.000059382 0.000060508 0.000603795 3 6 0.000049811 -0.000047626 -0.000098042 4 1 -0.000144096 -0.000019290 0.000015711 5 1 -0.000009156 0.000009760 -0.000147263 6 1 0.000125757 0.000046174 0.000031011 7 6 0.000069132 0.000053376 -0.000709483 8 1 0.000009583 -0.000171213 0.000156458 9 1 -0.000020605 0.000149282 0.000145473 10 8 -0.000018166 -0.000017835 0.000951537 11 1 -0.000009683 -0.000002521 -0.000673683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951537 RMS 0.000275745 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2830819807 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.2830819807 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -268.356471130 A.U. after 8 cycles Convg = 0.6687D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16077 -19.13629 -10.27708 -10.24535 -10.18403 Alpha occ. eigenvalues -- -1.04234 -1.02881 -0.75385 -0.70211 -0.53579 Alpha occ. eigenvalues -- -0.52238 -0.47716 -0.46295 -0.41806 -0.41619 Alpha occ. eigenvalues -- -0.38618 -0.35982 -0.35117 -0.28262 -0.24593 Alpha virt. eigenvalues -- -0.01312 0.05959 0.11999 0.13676 0.16096 Alpha virt. eigenvalues -- 0.16288 0.18264 0.18947 0.23900 0.29645 Alpha virt. eigenvalues -- 0.33219 0.51964 0.53861 0.56879 0.58975 Alpha virt. eigenvalues -- 0.61455 0.63432 0.69401 0.71113 0.73550 Alpha virt. eigenvalues -- 0.76602 0.82487 0.83122 0.85955 0.86806 Alpha virt. eigenvalues -- 0.91519 0.92826 0.94258 0.98775 1.01002 Alpha virt. eigenvalues -- 1.05494 1.07890 1.12048 1.22836 1.34979 Alpha virt. eigenvalues -- 1.41931 1.43832 1.54301 1.57633 1.67229 Alpha virt. eigenvalues -- 1.71789 1.77317 1.78034 1.84471 1.87076 Alpha virt. eigenvalues -- 1.90352 1.97770 2.04866 2.07974 2.09728 Alpha virt. eigenvalues -- 2.17545 2.19628 2.34781 2.38419 2.39662 Alpha virt. eigenvalues -- 2.44665 2.49370 2.61420 2.72281 2.77293 Alpha virt. eigenvalues -- 2.97846 3.03028 3.77640 3.96871 4.11227 Alpha virt. eigenvalues -- 4.28494 4.51003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515174 0.577496 0.342487 -0.019880 -0.021874 -0.019384 2 O 0.577496 8.000572 -0.073733 0.001407 0.004038 0.001309 3 C 0.342487 -0.073733 5.309002 0.351761 0.349141 0.355104 4 H -0.019880 0.001407 0.351761 0.536438 -0.023802 -0.024540 5 H -0.021874 0.004038 0.349141 -0.023802 0.535912 -0.022324 6 H -0.019384 0.001309 0.355104 -0.024540 -0.022324 0.516582 7 C 0.289320 -0.078846 -0.136173 0.003373 0.006585 0.003462 8 H -0.031652 0.001940 0.004652 0.000175 -0.000104 -0.000457 9 H -0.032442 0.002032 0.004904 -0.000485 -0.000108 0.000171 10 O -0.032898 0.001458 0.007965 0.001780 0.000244 0.001681 11 H 0.005239 -0.000118 -0.000445 0.000045 -0.000005 0.000042 7 8 9 10 11 1 C 0.289320 -0.031652 -0.032442 -0.032898 0.005239 2 O -0.078846 0.001940 0.002032 0.001458 -0.000118 3 C -0.136173 0.004652 0.004904 0.007965 -0.000445 4 H 0.003373 0.000175 -0.000485 0.001780 0.000045 5 H 0.006585 -0.000104 -0.000108 0.000244 -0.000005 6 H 0.003462 -0.000457 0.000171 0.001681 0.000042 7 C 5.134060 0.354878 0.350145 0.205380 -0.016921 8 H 0.354878 0.585373 -0.042645 -0.034732 -0.004168 9 H 0.350145 -0.042645 0.606623 -0.035766 -0.004396 10 O 0.205380 -0.034732 -0.035766 8.268570 0.232894 11 H -0.016921 -0.004168 -0.004396 0.232894 0.385275 Mulliken atomic charges: 1 1 C 0.428413 2 O -0.437554 3 C -0.514663 4 H 0.173729 5 H 0.172295 6 H 0.188357 7 C -0.115264 8 H 0.166738 9 H 0.151967 10 O -0.616575 11 H 0.402558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.428413 2 O -0.437554 3 C 0.019717 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.203441 8 H 0.000000 9 H 0.000000 10 O -0.214017 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.772331 2 O -0.653013 3 C -0.117730 4 H 0.029748 5 H 0.006364 6 H 0.040807 7 C 0.354640 8 H -0.052556 9 H -0.064462 10 O -0.565733 11 H 0.249604 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.772331 2 O -0.653013 3 C -0.040811 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.237622 8 H 0.000000 9 H 0.000000 10 O -0.316129 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.4331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8132 Y= 0.2777 Z= 0.1329 Tot= 2.8300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0989 YY= -30.3231 ZZ= -29.0235 XY= -6.0811 XZ= -0.0042 YZ= 0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3829 YY= -0.8413 ZZ= 0.4584 XY= -6.0811 XZ= -0.0042 YZ= 0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6844 YYY= -0.4668 ZZZ= 0.2487 XYY= 3.3397 XXY= -0.5132 XXZ= 0.1275 XZZ= 0.6289 YZZ= -1.1427 YYZ= 0.3034 XYZ= -0.0606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.1484 YYYY= -189.0878 ZZZZ= -38.5019 XXXY= -13.2786 XXXZ= -0.1092 YYYX= 2.4523 YYYZ= 0.1441 ZZZX= 0.0451 ZZZY= 0.0245 XXYY= -84.4470 XXZZ= -57.2431 YYZZ= -34.8053 XXYZ= -0.0338 YYXZ= 0.0219 ZZXY= 1.7779 N-N= 1.762830819807D+02 E-N=-9.805386021317D+02 KE= 2.659743789027D+02 Exact polarizability: 43.096 0.932 40.336 -0.041 0.023 28.043 Approx polarizability: 59.354 8.410 55.629 -0.050 0.040 39.120 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108544 -0.000059825 0.000266006 2 8 0.000057672 0.000059292 -0.000591817 3 6 0.000049608 -0.000047432 0.000098513 4 1 0.000127402 0.000046922 -0.000030591 5 1 -0.000009062 0.000009723 0.000145367 6 1 -0.000145864 -0.000020055 -0.000015384 7 6 0.000064615 0.000050867 0.000748703 8 1 -0.000014880 0.000143010 -0.000162539 9 1 0.000004490 -0.000165084 -0.000170062 10 8 -0.000017444 -0.000013533 -0.000994702 11 1 -0.000007993 -0.000003883 0.000706506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994702 RMS 0.000284976 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.7281830149D-04 Isotropic polarizability= 37.16 Bohr**3. 1 2 3 1 0.430964D+02 2 0.931765D+00 0.403360D+02 3 -0.423106D-02 0.511736D-03 0.280425D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.9346990006D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.4862478318D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4932305031D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.915688D+01 K= 2 block: 1 2 1 0.235164D+02 2 -0.613165D+01 -0.320292D+02 K= 3 block: 1 2 3 1 -0.127372D+00 2 0.659958D-01 -0.365367D-01 3 0.194930D+02 -0.119871D+02 0.195291D+00 Full mass-weighted force constant matrix: Low frequencies --- -10.6459 -0.0009 0.0004 0.0013 10.1141 16.1868 Low frequencies --- 38.7081 149.7871 245.4058 Diagonal vibrational polarizability: 8.2398255 5.0709279 496.6087719 Diagonal vibrational hyperpolarizability: 13.2665626 12.3234483 2.6361733 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 -- 38.0668 149.7841 245.4046 Red. masses -- 2.6569 1.0495 1.0799 Frc consts -- 0.0023 0.0139 0.0383 IR Inten -- 23.7107 0.0410 123.6987 Raman Activ -- 0.5571 0.1425 3.9400 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 2 8 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.03 3 6 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.01 4 1 -0.10 -0.06 -0.20 -0.49 -0.09 -0.32 -0.02 0.02 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.53 0.00 0.00 0.04 6 1 0.10 0.06 -0.20 0.49 0.09 -0.32 0.03 -0.02 0.00 7 6 0.00 0.00 -0.22 0.00 0.00 0.03 0.00 0.00 -0.04 8 1 -0.01 -0.37 -0.49 -0.01 0.02 0.05 -0.01 0.01 -0.04 9 1 0.01 0.37 -0.50 0.01 -0.02 0.05 0.01 -0.01 -0.04 10 8 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 -0.05 11 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.99 4 5 6 A A A Frequencies -- 265.4115 480.1217 491.4914 Red. masses -- 3.6017 2.2329 2.9695 Frc consts -- 0.1495 0.3033 0.4226 IR Inten -- 10.6778 5.1078 11.9197 Raman Activ -- 0.1115 1.5672 0.1386 Depolar (P) -- 0.6083 0.7500 0.7491 Depolar (U) -- 0.7565 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.00 0.00 0.30 0.16 -0.04 -0.01 2 8 -0.09 0.01 0.00 0.00 0.00 -0.12 -0.04 0.23 0.00 3 6 0.30 -0.08 0.00 0.00 0.00 -0.01 -0.10 -0.07 0.00 4 1 0.41 -0.20 0.01 0.08 -0.41 -0.17 -0.33 0.17 -0.01 5 1 0.36 0.17 0.00 0.00 -0.01 -0.29 -0.22 -0.57 0.01 6 1 0.41 -0.20 -0.01 -0.10 0.42 -0.17 -0.33 0.15 0.02 7 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.14 -0.18 0.00 8 1 0.13 -0.03 0.01 0.27 -0.27 -0.22 0.19 -0.16 0.01 9 1 0.13 -0.03 -0.01 -0.27 0.27 -0.22 0.21 -0.17 0.00 10 8 -0.23 0.18 0.00 0.00 0.00 -0.04 -0.08 0.01 0.00 11 1 -0.12 0.41 -0.01 0.00 0.00 0.09 0.03 0.26 0.00 7 8 9 A A A Frequencies -- 507.4425 765.2845 879.1320 Red. masses -- 7.7266 3.4957 1.3132 Frc consts -- 1.1722 1.2062 0.5980 IR Inten -- 5.1452 0.6559 2.8515 Raman Activ -- 3.8645 9.5523 2.3825 Depolar (P) -- 0.6224 0.1292 0.7500 Depolar (U) -- 0.7673 0.2288 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.15 0.00 -0.12 -0.06 0.00 0.00 0.00 0.00 2 8 0.41 -0.10 0.00 -0.09 -0.12 0.00 0.00 0.00 0.00 3 6 0.02 0.24 0.00 -0.05 0.31 0.00 0.00 0.00 0.09 4 1 -0.07 0.33 -0.01 0.00 0.26 0.00 0.05 -0.45 -0.12 5 1 -0.02 0.07 0.00 0.00 0.53 0.00 0.00 0.00 -0.22 6 1 -0.07 0.32 0.01 0.00 0.26 0.00 -0.05 0.45 -0.12 7 6 -0.16 -0.14 0.00 0.20 -0.20 0.00 0.00 0.00 -0.13 8 1 -0.28 -0.15 0.01 0.31 -0.17 0.01 -0.27 0.38 0.18 9 1 -0.28 -0.15 -0.01 0.31 -0.17 -0.01 0.27 -0.38 0.18 10 8 -0.37 -0.12 0.00 0.02 0.01 0.00 0.00 0.00 0.03 11 1 -0.26 0.13 0.00 0.16 0.31 0.00 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 990.3119 1104.4636 1105.8580 Red. masses -- 1.7350 1.9899 5.1461 Frc consts -- 1.0025 1.4301 3.7079 IR Inten -- 20.5865 0.6172 52.8499 Raman Activ -- 1.9836 0.6537 3.7228 Depolar (P) -- 0.6211 0.7484 0.6218 Depolar (U) -- 0.7662 0.8561 0.7668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 0.00 0.00 0.00 0.21 0.04 -0.08 0.02 2 8 0.06 0.06 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 3 6 -0.15 -0.09 0.00 0.00 0.00 -0.13 -0.01 0.02 -0.01 4 1 0.28 -0.42 0.08 0.01 0.45 0.11 0.01 0.06 0.02 5 1 0.03 0.57 0.00 0.00 -0.01 0.29 0.02 0.17 0.02 6 1 0.28 -0.42 -0.08 -0.01 -0.45 0.11 0.01 0.00 0.00 7 6 0.07 -0.05 0.00 -0.01 -0.01 -0.15 0.28 0.36 -0.01 8 1 0.01 -0.05 0.01 -0.01 0.41 0.16 0.41 0.33 -0.02 9 1 0.01 -0.05 -0.01 -0.02 -0.42 0.16 0.41 0.27 0.04 10 8 -0.02 -0.03 0.00 0.01 0.01 0.04 -0.21 -0.26 0.00 11 1 0.11 0.26 0.00 0.01 0.01 -0.01 -0.23 -0.25 0.00 13 14 15 A A A Frequencies -- 1203.3260 1256.8707 1277.1731 Red. masses -- 1.5526 1.0990 1.6860 Frc consts -- 1.3246 1.0229 1.6203 IR Inten -- 120.0976 0.7552 74.4870 Raman Activ -- 5.7604 11.2671 3.1392 Depolar (P) -- 0.6570 0.7500 0.6157 Depolar (U) -- 0.7930 0.8571 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.12 0.00 0.00 0.00 0.07 -0.14 0.17 0.00 2 8 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 3 6 0.09 -0.03 0.00 0.00 0.00 -0.03 0.06 -0.03 0.00 4 1 -0.11 0.04 -0.07 0.02 0.06 0.02 -0.06 -0.10 -0.09 5 1 -0.01 -0.41 0.00 0.00 0.00 0.07 -0.03 -0.37 0.00 6 1 -0.11 0.04 0.07 -0.02 -0.06 0.02 -0.06 -0.10 0.09 7 6 0.06 0.03 0.00 0.00 0.00 0.03 0.02 -0.06 0.00 8 1 -0.20 0.01 0.01 -0.66 -0.23 -0.05 0.49 0.00 0.00 9 1 -0.21 0.01 -0.01 0.66 0.23 -0.05 0.48 -0.01 0.00 10 8 0.00 -0.07 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 11 1 0.36 0.73 0.00 0.00 0.00 -0.01 -0.24 -0.48 0.00 16 17 18 A A A Frequencies -- 1411.5084 1446.2307 1486.3015 Red. masses -- 1.3228 1.4828 1.0635 Frc consts -- 1.5527 1.8272 1.3842 IR Inten -- 36.0750 3.2112 14.0175 Raman Activ -- 4.7847 1.8978 13.8809 Depolar (P) -- 0.7259 0.7136 0.7352 Depolar (U) -- 0.8412 0.8329 0.8474 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 -0.03 0.03 0.00 0.00 -0.02 0.00 2 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 3 6 -0.02 0.16 0.00 0.02 -0.01 0.00 0.05 -0.01 0.00 4 1 0.14 -0.54 -0.23 -0.12 -0.03 -0.09 -0.46 -0.18 -0.36 5 1 -0.17 -0.46 0.00 0.03 0.05 0.00 0.14 0.41 0.00 6 1 0.14 -0.54 0.23 -0.12 -0.03 0.09 -0.46 -0.18 0.36 7 6 0.00 0.01 0.00 0.18 -0.05 0.00 -0.02 0.02 0.00 8 1 -0.06 0.00 0.00 -0.54 0.05 0.15 0.06 -0.12 -0.10 9 1 -0.06 0.00 0.00 -0.54 0.05 -0.15 0.06 -0.11 0.10 10 8 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 -0.25 -0.46 0.00 0.03 0.06 0.00 19 20 21 A A A Frequencies -- 1494.0854 1514.1456 1821.3921 Red. masses -- 1.0499 1.0883 10.8137 Frc consts -- 1.3809 1.4700 21.1364 IR Inten -- 9.0170 12.1128 140.1473 Raman Activ -- 16.1281 15.4064 6.4879 Depolar (P) -- 0.7500 0.6027 0.4614 Depolar (U) -- 0.8571 0.7521 0.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.02 0.00 0.58 0.48 0.00 2 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.38 -0.31 0.00 3 6 0.00 0.00 -0.06 0.01 0.00 0.00 -0.03 -0.04 0.00 4 1 0.39 -0.26 0.06 -0.09 -0.04 -0.07 -0.09 -0.16 -0.11 5 1 0.00 0.00 0.73 0.02 0.08 0.00 0.07 0.27 0.00 6 1 -0.40 0.26 0.06 -0.09 -0.04 0.07 -0.09 -0.16 0.11 7 6 0.00 0.00 0.01 -0.04 -0.07 0.00 -0.03 -0.03 0.00 8 1 0.04 -0.01 0.00 0.08 0.55 0.40 0.12 0.00 -0.01 9 1 -0.04 0.01 -0.01 0.08 0.55 -0.41 0.12 0.00 0.01 10 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.05 0.10 0.00 -0.03 -0.03 0.00 22 23 24 A A A Frequencies -- 3001.0003 3032.2288 3061.6261 Red. masses -- 1.0556 1.1061 1.0359 Frc consts -- 5.6012 5.9920 5.7211 IR Inten -- 32.9757 35.1803 0.8109 Raman Activ -- 107.2615 71.7191 111.1838 Depolar (P) -- 0.0776 0.7498 0.0043 Depolar (U) -- 0.1441 0.8570 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.24 0.51 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.43 -0.10 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.24 -0.51 7 6 -0.01 0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.00 8 1 0.06 -0.40 0.59 -0.07 0.41 -0.56 0.00 0.00 0.00 9 1 0.05 -0.39 -0.57 0.07 -0.42 -0.57 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3120.8097 3172.2443 3765.5167 Red. masses -- 1.0984 1.1047 1.0667 Frc consts -- 6.3027 6.5500 8.9114 IR Inten -- 5.4315 10.6791 19.8027 Raman Activ -- 58.0466 66.8515 130.0355 Depolar (P) -- 0.7500 0.6861 0.3066 Depolar (U) -- 0.8571 0.8138 0.4693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.09 -0.09 0.00 0.00 0.00 0.00 0.00 4 1 0.33 0.28 -0.55 0.13 0.12 -0.25 0.00 0.00 0.00 5 1 0.00 0.00 0.02 0.87 -0.21 0.00 0.00 0.00 0.00 6 1 -0.33 -0.28 -0.55 0.13 0.12 0.25 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.91 0.41 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 74.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 210.17216 443.09341 630.92475 X 0.99498 -0.10006 -0.00005 Y 0.10006 0.99498 -0.00003 Z 0.00005 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41211 0.19548 0.13728 Rotational constants (GHZ): 8.58697 4.07305 2.86047 Zero-point vibrational energy 233793.6 (Joules/Mol) 55.87800 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.77 215.51 353.08 381.87 690.79 (Kelvin) 707.15 730.10 1101.07 1264.87 1424.84 1589.07 1591.08 1731.32 1808.35 1837.57 2030.84 2080.80 2138.45 2149.65 2178.52 2620.57 4317.76 4362.70 4404.99 4490.14 4564.15 5417.73 Zero-point correction= 0.089047 (Hartree/Particle) Thermal correction to Energy= 0.095336 Thermal correction to Enthalpy= 0.096280 Thermal correction to Gibbs Free Energy= 0.058920 Sum of electronic and zero-point Energies= -268.267375 Sum of electronic and thermal Energies= -268.261086 Sum of electronic and thermal Enthalpies= -268.260142 Sum of electronic and thermal Free Energies= -268.297503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.824 20.303 78.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.577 Vibrational 58.047 14.341 14.233 Vibration 1 0.594 1.982 5.357 Vibration 2 0.618 1.903 2.675 Vibration 3 0.660 1.770 1.763 Vibration 4 0.671 1.736 1.626 Vibration 5 0.836 1.294 0.710 Vibration 6 0.847 1.269 0.680 Vibration 7 0.863 1.234 0.640 Q Log10(Q) Ln(Q) Total Bot 0.792414D-27 -27.101048 -62.402468 Total V=0 0.720719D+14 13.857766 31.908685 Vib (Bot) 0.364717D-39 -39.438045 -90.809453 Vib (Bot) 1 0.543607D+01 0.735285 1.693057 Vib (Bot) 2 0.135383D+01 0.131563 0.302934 Vib (Bot) 3 0.797024D+00 -0.098529 -0.226870 Vib (Bot) 4 0.729849D+00 -0.136767 -0.314917 Vib (Bot) 5 0.348306D+00 -0.458039 -1.054675 Vib (Bot) 6 0.336913D+00 -0.472482 -1.087929 Vib (Bot) 7 0.321740D+00 -0.492495 -1.134013 Vib (V=0) 0.331718D+02 1.520769 3.501700 Vib (V=0) 1 0.595902D+01 0.775175 1.784906 Vib (V=0) 2 0.194321D+01 0.288519 0.664339 Vib (V=0) 3 0.144088D+01 0.158627 0.365251 Vib (V=0) 4 0.138469D+01 0.141353 0.325478 Vib (V=0) 5 0.110936D+01 0.045072 0.103781 Vib (V=0) 6 0.110292D+01 0.042543 0.097960 Vib (V=0) 7 0.109457D+01 0.039245 0.090364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398626 17.035967 Rotational 0.867702D+05 4.938370 11.371018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021102 0.000004455 0.000122837 2 8 0.000010754 -0.000005808 -0.000083010 3 6 -0.000068923 -0.000000154 -0.000016085 4 1 0.000015761 -0.000000875 0.000001057 5 1 0.000012701 0.000000939 0.000001448 6 1 0.000016214 0.000000471 0.000002872 7 6 -0.000005834 -0.000019474 -0.000077994 8 1 -0.000006031 0.000011840 0.000008637 9 1 0.000002175 0.000003524 0.000009078 10 8 -0.000000746 0.000021532 0.000022278 11 1 0.000002827 -0.000016449 0.000008882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122837 RMS 0.000033237 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000021( 1) 0.000004( 12) 0.000123( 23) 2 O 0.000011( 2) -0.000006( 13) -0.000083( 24) 3 C -0.000069( 3) 0.000000( 14) -0.000016( 25) 4 H 0.000016( 4) -0.000001( 15) 0.000001( 26) 5 H 0.000013( 5) 0.000001( 16) 0.000001( 27) 6 H 0.000016( 6) 0.000000( 17) 0.000003( 28) 7 C -0.000006( 7) -0.000019( 18) -0.000078( 29) 8 H -0.000006( 8) 0.000012( 19) 0.000009( 30) 9 H 0.000002( 9) 0.000004( 20) 0.000009( 31) 10 O -0.000001( 10) 0.000022( 21) 0.000022( 32) 11 H 0.000003( 11) -0.000016( 22) 0.000009( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000122837 RMS 0.000033237 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 --- 0.00019 0.00104 0.00347 0.00993 0.02551 Eigenvalues --- 0.03259 0.04848 0.05418 0.05714 0.07522 Eigenvalues --- 0.10458 0.10523 0.11334 0.11410 0.16756 Eigenvalues --- 0.22325 0.29023 0.29748 0.40487 0.59485 Eigenvalues --- 0.69796 0.71046 0.78885 0.79791 0.85090 Eigenvalues --- 1.04940 1.67966 Angle between quadratic step and forces= 84.02 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000411 0.000009 1.570289 -0.000340 -1.570269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.48829 0.00002 0.00000 -0.00003 -0.00002 0.48827 Y1 -0.00300 0.00000 0.00000 -0.00045 -0.00123 -0.00423 Z1 1.10933 0.00012 0.00000 0.00014 0.00015 1.10948 X2 0.44879 0.00001 0.00000 0.00010 0.00010 0.44889 Y2 -0.00691 -0.00001 0.00000 -0.00265 -0.00421 -0.01111 Z2 3.40667 -0.00008 0.00000 0.00003 0.00003 3.40670 X3 2.90035 -0.00007 0.00000 -0.00019 -0.00019 2.90016 Y3 -0.00127 0.00000 0.00000 0.00083 0.00062 -0.00065 Z3 -0.41860 -0.00002 0.00000 -0.00004 -0.00003 -0.41864 X4 2.95922 0.00002 0.00000 -0.00047 -0.00050 2.95872 Y4 1.65696 0.00000 0.00000 0.00103 0.00124 1.65819 Z4 -1.65834 0.00000 0.00000 0.00022 0.00079 -1.65755 X5 4.52188 0.00001 0.00000 -0.00005 -0.00005 4.52183 Y5 -0.00564 0.00000 0.00000 0.00109 0.00048 -0.00516 Z5 0.85643 0.00000 0.00000 -0.00014 -0.00014 0.85630 X6 2.95671 0.00002 0.00000 0.00060 0.00063 2.95734 Y6 -1.65329 0.00000 0.00000 0.00101 0.00123 -1.65207 Z6 -1.66670 0.00000 0.00000 -0.00024 -0.00079 -1.66750 X7 -2.02278 -0.00001 0.00000 -0.00003 -0.00003 -2.02281 Y7 -0.00013 -0.00002 0.00000 0.00154 0.00120 0.00107 Z7 -0.32556 -0.00008 0.00000 -0.00011 -0.00010 -0.32565 X8 -3.08549 -0.00001 0.00000 -0.00222 -0.00218 -3.08768 Y8 -1.67743 0.00001 0.00000 0.00345 0.00288 -1.67455 Z8 0.29989 0.00001 0.00000 0.00113 0.00057 0.30046 X9 -3.08870 0.00000 0.00000 0.00207 0.00203 -3.08667 Y9 1.67056 0.00000 0.00000 0.00336 0.00278 1.67334 Z9 0.31155 0.00001 0.00000 -0.00111 -0.00053 0.31102 X10 -1.60235 0.00000 0.00000 0.00010 0.00010 -1.60224 Y10 0.00913 0.00002 0.00000 -0.00043 0.00014 0.00927 Z10 -2.97237 0.00002 0.00000 0.00003 0.00005 -2.97233 X11 -3.23040 0.00000 0.00000 0.00011 0.00011 -3.23028 Y11 0.01745 -0.00002 0.00000 -0.00594 -0.00512 0.01233 Z11 -3.80818 0.00001 0.00000 -0.00001 0.00000 -3.80818 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 14:33:26 2010.