Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 616. 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 15-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; --------------- 2-Methyloxirane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1473 -0.33974 -1.15646 C -0.23103 -0.33668 0.31126 O 1.0389 -0.40221 -0.35439 C -0.5151 0.91579 1.10149 H -0.38296 -1.24521 -1.71707 H -0.29162 0.59295 -1.70376 H -0.51532 -1.2731 0.79778 H -1.58323 0.99077 1.33877 H -0.21883 1.80497 0.53583 H 0.04134 0.91102 2.04583 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 -0.147303 -0.339740 -1.156460 2 6 0 -0.231028 -0.336680 0.311261 3 8 0 1.038901 -0.402207 -0.354389 4 6 0 -0.515100 0.915792 1.101486 5 1 0 -0.382956 -1.245206 -1.717074 6 1 0 -0.291621 0.592951 -1.703759 7 1 0 -0.515321 -1.273098 0.797783 8 1 0 -1.583231 0.990774 1.338773 9 1 0 -0.218833 1.804974 0.535834 10 1 0 0.041337 0.911025 2.045834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470110 0.000000 3 O 1.433283 1.435305 0.000000 4 C 2.609589 1.507926 2.504318 0.000000 5 H 1.090729 2.227699 2.142250 3.554104 0.000000 6 H 1.090998 2.219953 2.140427 2.832591 1.840473 7 H 2.196739 1.092888 2.121687 2.209859 2.518493 8 H 3.171489 2.155544 3.418006 1.096737 3.972212 9 H 2.732906 2.153431 2.691847 1.094706 3.795541 10 H 3.443063 2.153995 2.912178 1.096101 4.357618 6 7 8 9 10 6 H 0.000000 7 H 3.128881 0.000000 8 H 3.329192 2.560902 0.000000 9 H 2.547563 3.103393 1.780229 0.000000 10 H 3.777761 2.576410 1.773561 1.773960 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 -1.045114 0.615322 -0.060309 2 6 0 0.152151 -0.037449 0.488936 3 8 0 -0.827321 -0.789545 -0.242562 4 6 0 1.511645 0.100423 -0.148722 5 1 0 -1.874886 0.880301 0.596161 6 1 0 -0.958797 1.221629 -0.963203 7 1 0 0.156062 -0.255142 1.559916 8 1 0 2.088815 0.896657 0.336787 9 1 0 1.416787 0.336181 -1.213522 10 1 0 2.078490 -0.833041 -0.055074 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1187624 6.6221445 5.9066925 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.974979227113 1.162789768059 -0.113968385219 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 -1.974979227113 1.162789768059 -0.113968385219 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 -1.974979227113 1.162789768059 -0.113968385219 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.974979227113 1.162789768059 -0.113968385219 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.287523942071 -0.070768931675 0.923954908737 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 0.287523942071 -0.070768931675 0.923954908737 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 0.287523942071 -0.070768931675 0.923954908737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.287523942071 -0.070768931675 0.923954908737 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -1.563409477677 -1.492023088434 -0.458375340216 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 -1.563409477677 -1.492023088434 -0.458375340216 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 -1.563409477677 -1.492023088434 -0.458375340216 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -1.563409477677 -1.492023088434 -0.458375340216 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.856595758528 0.189771597003 -0.281042913946 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.856595758528 0.189771597003 -0.281042913946 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.856595758528 0.189771597003 -0.281042913946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.856595758528 0.189771597003 -0.281042913946 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.543021350836 1.663528606818 1.126581269703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.543021350836 1.663528606818 1.126581269703 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.811864021700 2.308543642421 -1.820190519985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.811864021700 2.308543642421 -1.820190519985 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.294914885404 -0.482148063977 2.947814462922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.294914885404 -0.482148063977 2.947814462922 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.947287978572 1.694436017606 0.636435663040 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 3.947287978572 1.694436017606 0.636435663040 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.677338586519 0.635289341571 -2.293225039977 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 2.677338586519 0.635289341571 -2.293225039977 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 3.927776902549 -1.574219437291 -0.104074771412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 3.927776902549 -1.574219437291 -0.104074771412 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.3888123139 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4192031. 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) = -193.108518435 A.U. after 13 cycles Convg = 0.3745D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 33.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15086 -10.24149 -10.23386 -10.18498 -1.06351 Alpha occ. eigenvalues -- -0.74407 -0.65775 -0.59394 -0.50361 -0.46492 Alpha occ. eigenvalues -- -0.42492 -0.40241 -0.37296 -0.36580 -0.29796 Alpha occ. eigenvalues -- -0.26245 Alpha virt. eigenvalues -- 0.10578 0.11030 0.12716 0.13313 0.14205 Alpha virt. eigenvalues -- 0.17315 0.17731 0.18250 0.25839 0.31861 Alpha virt. eigenvalues -- 0.47510 0.51489 0.54044 0.57382 0.58786 Alpha virt. eigenvalues -- 0.62562 0.65404 0.70918 0.75918 0.81556 Alpha virt. eigenvalues -- 0.86743 0.86964 0.89212 0.91601 0.94027 Alpha virt. eigenvalues -- 0.95948 0.98546 1.03084 1.05979 1.25672 Alpha virt. eigenvalues -- 1.39074 1.43947 1.47428 1.60659 1.66341 Alpha virt. eigenvalues -- 1.74928 1.80672 1.89050 1.97910 2.02090 Alpha virt. eigenvalues -- 2.10969 2.13919 2.16014 2.26971 2.30002 Alpha virt. eigenvalues -- 2.32283 2.40599 2.51107 2.58506 2.70493 Alpha virt. eigenvalues -- 2.84817 2.92954 3.76943 4.15929 4.26181 Alpha virt. eigenvalues -- 4.45506 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15086 -10.24149 -10.23386 -10.18498 -1.06351 1 1 C 1S 0.00001 0.02069 0.99268 0.00003 -0.08516 2 2S 0.00031 0.00067 0.04915 -0.00021 0.16028 3 2PX 0.00004 -0.00016 0.00039 -0.00012 0.04861 4 2PY -0.00032 -0.00005 -0.00108 0.00003 -0.11441 5 2PZ -0.00005 -0.00009 -0.00002 0.00000 0.00251 6 3S -0.00129 0.00653 -0.01478 0.00056 0.06707 7 3PX 0.00002 0.00268 -0.00129 0.00019 0.00206 8 3PY 0.00072 -0.00110 0.00110 -0.00030 0.00349 9 3PZ 0.00019 0.00027 -0.00050 0.00028 0.00031 10 4XX 0.00002 -0.00053 -0.00907 -0.00007 -0.00598 11 4YY 0.00020 -0.00035 -0.00883 -0.00004 0.01701 12 4ZZ 0.00003 -0.00040 -0.00913 -0.00006 -0.00987 13 4XY 0.00000 0.00019 -0.00027 -0.00003 -0.01094 14 4XZ 0.00000 -0.00022 -0.00005 0.00003 0.00013 15 4YZ 0.00004 0.00009 -0.00009 -0.00005 0.00054 16 2 C 1S 0.00001 0.99286 -0.02097 -0.00229 -0.08655 17 2S 0.00028 0.04955 -0.00128 -0.00036 0.16580 18 2PX -0.00021 -0.00082 0.00019 -0.00014 -0.09894 19 2PY -0.00019 -0.00027 -0.00028 -0.00001 -0.03391 20 2PZ -0.00017 -0.00080 0.00007 0.00017 -0.06645 21 3S -0.00120 -0.01933 0.00517 0.00426 0.05606 22 3PX 0.00047 0.00101 -0.00210 0.00244 0.00284 23 3PY 0.00057 -0.00074 0.00098 0.00019 0.00393 24 3PZ 0.00032 0.00374 -0.00082 -0.00128 0.00870 25 4XX 0.00010 -0.00862 -0.00023 -0.00038 0.00728 26 4YY 0.00010 -0.00890 0.00001 -0.00016 -0.00613 27 4ZZ 0.00007 -0.00873 0.00004 -0.00017 -0.00172 28 4XY 0.00008 0.00003 0.00024 -0.00003 0.00857 29 4XZ 0.00005 0.00019 -0.00013 0.00014 0.01486 30 4YZ 0.00006 -0.00002 0.00011 0.00000 0.00604 31 3 O 1S 0.99285 -0.00009 -0.00005 -0.00003 -0.17819 32 2S 0.02609 -0.00013 0.00006 -0.00014 0.39594 33 2PX 0.00032 -0.00016 0.00015 -0.00007 0.04634 34 2PY 0.00097 0.00007 -0.00010 -0.00003 0.13022 35 2PZ 0.00040 -0.00008 0.00006 -0.00001 0.05476 36 3S 0.01082 0.00224 0.00078 0.00017 0.36795 37 3PX 0.00012 0.00110 -0.00093 0.00007 0.02306 38 3PY 0.00024 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EIGENVALUES -- 2.70493 2.84817 2.92954 3.76943 4.15929 1 1 C 1S -0.00290 0.03523 -0.00982 -0.06597 -0.23869 2 2S 0.06221 -0.44474 -0.03755 0.34269 1.56536 3 2PX -0.01568 -0.03128 -0.14952 0.00257 0.02473 4 2PY -0.09799 0.65487 -0.21663 0.13824 0.06134 5 2PZ -0.02738 0.12089 -0.13270 0.03105 0.01165 6 3S -0.03812 -0.68031 0.58263 -0.85977 0.56541 7 3PX -0.04254 0.09066 -0.11321 0.00086 -0.25605 8 3PY 0.03419 0.53015 -0.40949 0.54284 0.00777 9 3PZ -0.26782 0.07262 -0.21636 0.11684 0.02673 10 4XX -0.46291 0.37130 -0.43940 -0.17248 -0.89506 11 4YY 0.25534 -0.56771 0.61851 -0.20127 -1.03776 12 4ZZ 0.18854 0.27825 -0.14205 -0.23334 -0.93332 13 4XY 0.05847 0.17373 0.20808 0.03142 -0.01012 14 4XZ 0.14877 0.11474 -0.26174 0.07701 0.05196 15 4YZ -0.20770 -0.10938 0.31158 0.03829 -0.00618 16 2 C 1S 0.05420 0.05933 0.01464 -0.06322 -0.27837 17 2S -0.07151 -0.26772 0.02786 0.35595 1.45940 18 2PX -0.27767 0.41371 0.17072 0.09531 0.04686 19 2PY -0.02525 0.31257 0.37311 0.09065 0.04655 20 2PZ 0.09770 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0.09283 -0.04089 0.01271 61 5 H 1S 0.21971 0.03394 -0.01081 0.13267 0.07778 62 2S -0.07569 0.07827 -0.00699 -0.01167 -0.29988 63 6 H 1S -0.22578 0.02329 0.00709 0.13457 0.11563 64 2S -0.04770 0.01997 -0.05636 -0.01296 -0.18103 65 7 H 1S -0.23797 0.00729 0.01733 0.13416 0.11125 66 2S 0.20613 -0.02653 -0.02626 -0.03463 -0.16998 67 8 H 1S 0.10162 0.05618 -0.04175 0.04500 0.09406 68 2S -0.00911 -0.07179 -0.06238 -0.16634 -0.34451 69 9 H 1S 0.05385 -0.04921 0.01903 0.04258 0.10951 70 2S 0.01010 -0.05756 -0.04058 -0.03373 -0.24272 71 10 H 1S 0.06946 -0.02991 -0.01583 -0.00902 0.10989 72 2S -0.05291 0.06925 0.07260 0.04863 -0.38232 71 72 (A)--V (A)--V EIGENVALUES -- 4.26181 4.45506 1 1 C 1S -0.38883 0.15157 2 2S 2.24928 -0.93058 3 2PX -0.09500 0.09906 4 2PY 0.14656 -0.05407 5 2PZ -0.00909 0.05110 6 3S 1.95366 -1.58818 7 3PX 0.13143 -0.34327 8 3PY -0.03851 0.09582 9 3PZ 0.03234 -0.02615 10 4XX -1.53538 0.72640 11 4YY -1.61408 0.65391 12 4ZZ -1.47444 0.62044 13 4XY 0.07421 -0.12187 14 4XZ 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-0.00620 0.21133 70 2S 0.00417 -0.00532 -0.01312 0.10333 0.13336 71 10 H 1S -0.00032 -0.00042 -0.00664 -0.00040 -0.00594 72 2S -0.00209 -0.00634 -0.01830 -0.00607 -0.01690 71 72 71 10 H 1S 0.21124 72 2S 0.10509 0.13690 Gross orbital populations: 1 1 1 C 1S 1.99173 2 2S 0.69725 3 2PX 0.73539 4 2PY 0.59133 5 2PZ 0.73779 6 3S 0.55340 7 3PX 0.28609 8 3PY 0.16786 9 3PZ 0.29908 10 4XX 0.00061 11 4YY 0.00779 12 4ZZ 0.00279 13 4XY 0.01165 14 4XZ 0.00930 15 4YZ 0.01750 16 2 C 1S 1.99204 17 2S 0.70271 18 2PX 0.68228 19 2PY 0.64908 20 2PZ 0.71377 21 3S 0.49092 22 3PX 0.14369 23 3PY 0.24151 24 3PZ 0.22531 25 4XX 0.00793 26 4YY -0.01563 27 4ZZ 0.01513 28 4XY 0.01696 29 4XZ 0.01484 30 4YZ 0.00830 31 3 O 1S 1.99280 32 2S 0.91973 33 2PX 0.93140 34 2PY 0.84406 35 2PZ 1.07043 36 3S 1.04978 37 3PX 0.53718 38 3PY 0.44599 39 3PZ 0.63805 40 4XX -0.00366 41 4YY 0.00764 42 4ZZ -0.01134 43 4XY 0.00880 44 4XZ 0.00396 45 4YZ 0.00695 46 4 C 1S 1.99185 47 2S 0.68012 48 2PX 0.70332 49 2PY 0.71966 50 2PZ 0.71623 51 3S 0.63143 52 3PX 0.29515 53 3PY 0.35639 54 3PZ 0.34120 55 4XX -0.00211 56 4YY 0.00470 57 4ZZ 0.00626 58 4XY 0.01041 59 4XZ 0.00510 60 4YZ 0.00396 61 5 H 1S 0.53406 62 2S 0.31822 63 6 H 1S 0.53404 64 2S 0.31964 65 7 H 1S 0.53646 66 2S 0.32322 67 8 H 1S 0.52443 68 2S 0.32575 69 9 H 1S 0.52500 70 2S 0.31688 71 10 H 1S 0.52438 72 2S 0.31406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.937372 0.332691 0.169332 -0.028280 0.363187 0.367049 2 C 0.332691 4.760410 0.162613 0.384844 -0.019313 -0.019054 3 O 0.169332 0.162613 8.234059 -0.035251 -0.028024 -0.032080 4 C -0.028280 0.384844 -0.035251 5.108106 0.000984 -0.001002 5 H 0.363187 -0.019313 -0.028024 0.000984 0.585795 -0.050288 6 H 0.367049 -0.019054 -0.032080 -0.001002 -0.050288 0.585266 7 H -0.029586 0.372488 -0.031797 -0.058575 -0.000308 0.001313 8 H -0.003022 -0.024374 0.003262 0.350619 0.000247 -0.000286 9 H -0.003660 -0.031220 0.001692 0.370375 0.000140 0.002680 10 H 0.004487 -0.030245 -0.002025 0.371844 -0.000140 0.000082 7 8 9 10 1 C -0.029586 -0.003022 -0.003660 0.004487 2 C 0.372488 -0.024374 -0.031220 -0.030245 3 O -0.031797 0.003262 0.001692 -0.002025 4 C -0.058575 0.350619 0.370375 0.371844 5 H -0.000308 0.000247 0.000140 -0.000140 6 H 0.001313 -0.000286 0.002680 0.000082 7 H 0.601987 0.002153 0.004869 -0.002865 8 H 0.002153 0.578326 -0.025038 -0.031700 9 H 0.004869 -0.025038 0.551362 -0.029317 10 H -0.002865 -0.031700 -0.029317 0.558320 Mulliken atomic charges: 1 1 C -0.109568 2 C 0.111159 3 O -0.441781 4 C -0.463664 5 H 0.147721 6 H 0.146320 7 H 0.140321 8 H 0.149814 9 H 0.158118 10 H 0.161559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184473 2 C 0.251480 3 O -0.441781 4 C 0.005827 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.275273 2 C 0.382506 3 O -0.536805 4 C 0.042191 5 H -0.034264 6 H -0.026836 7 H -0.057536 8 H -0.018546 9 H -0.007833 10 H -0.018150 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.214173 2 C 0.324969 3 O -0.536805 4 C -0.002337 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.0688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8508 Y= 1.6465 Z= 0.6707 Tot= 1.9710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1076 YY= -25.9278 ZZ= -23.9468 XY= -2.2406 XZ= -0.3952 YZ= -1.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5531 YY= -1.2671 ZZ= 0.7139 XY= -2.2406 XZ= -0.3952 YZ= -1.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8135 YYY= -1.8739 ZZZ= -0.3313 XYY= 0.3742 XXY= 1.2541 XXZ= 0.8492 XZZ= -1.1844 YZZ= -0.2560 YYZ= -0.2705 XYZ= 0.4041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.2501 YYYY= -72.7143 ZZZZ= -53.4455 XXXY= -1.3205 XXXZ= 0.0410 YYYX= -0.1150 YYYZ= -0.1418 ZZZX= 0.1170 ZZZY= -1.1900 XXYY= -46.8736 XXZZ= -45.1906 YYZZ= -21.2909 XXYZ= 1.2742 YYXZ= 0.8290 ZZXY= 0.3927 N-N= 1.243888123139D+02 E-N=-6.986492475234D+02 KE= 1.913360212516D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15086 29.03154 2 (A)--O -10.24149 15.88693 3 (A)--O -10.23386 15.88378 4 (A)--O -10.18498 15.88143 5 (A)--O -1.06351 2.31911 6 (A)--O -0.74407 1.50780 7 (A)--O -0.65775 1.77698 8 (A)--O -0.59394 1.45700 9 (A)--O -0.50361 1.21527 10 (A)--O -0.46492 1.46981 11 (A)--O -0.42492 1.17054 12 (A)--O -0.40241 1.22982 13 (A)--O -0.37296 1.40803 14 (A)--O -0.36580 1.46864 15 (A)--O -0.29796 1.71914 16 (A)--O -0.26245 2.24219 17 (A)--V 0.10578 0.98161 18 (A)--V 0.11030 1.75312 19 (A)--V 0.12716 1.44182 20 (A)--V 0.13313 1.20500 21 (A)--V 0.14205 1.32411 22 (A)--V 0.17315 1.15362 23 (A)--V 0.17731 1.22046 24 (A)--V 0.18250 1.18372 25 (A)--V 0.25839 1.42821 26 (A)--V 0.31861 1.60243 27 (A)--V 0.47510 1.75320 28 (A)--V 0.51489 2.07199 29 (A)--V 0.54044 2.16499 30 (A)--V 0.57382 2.09092 31 (A)--V 0.58786 1.99973 32 (A)--V 0.62562 2.42372 33 (A)--V 0.65404 2.28277 34 (A)--V 0.70918 2.25886 35 (A)--V 0.75918 2.38994 36 (A)--V 0.81556 2.60270 37 (A)--V 0.86743 2.60446 38 (A)--V 0.86964 2.61638 39 (A)--V 0.89212 2.46751 40 (A)--V 0.91601 2.67534 41 (A)--V 0.94027 2.66316 42 (A)--V 0.95948 2.44107 43 (A)--V 0.98546 2.44448 44 (A)--V 1.03084 2.90077 45 (A)--V 1.05979 2.83728 46 (A)--V 1.25672 2.42913 47 (A)--V 1.39074 2.55824 48 (A)--V 1.43947 2.66120 49 (A)--V 1.47428 2.69197 50 (A)--V 1.60659 2.75970 51 (A)--V 1.66341 2.84152 52 (A)--V 1.74928 3.12237 53 (A)--V 1.80672 3.10163 54 (A)--V 1.89050 3.23982 55 (A)--V 1.97910 3.23138 56 (A)--V 2.02090 3.53492 57 (A)--V 2.10969 3.68194 58 (A)--V 2.13919 3.50270 59 (A)--V 2.16014 3.48457 60 (A)--V 2.26971 3.68636 61 (A)--V 2.30002 3.68328 62 (A)--V 2.32283 3.68032 63 (A)--V 2.40599 3.80565 64 (A)--V 2.51107 3.81827 65 (A)--V 2.58506 4.33438 66 (A)--V 2.70493 4.32936 67 (A)--V 2.84817 4.69351 68 (A)--V 2.92954 4.40835 69 (A)--V 3.76943 10.35556 70 (A)--V 4.15929 10.20412 71 (A)--V 4.26181 10.21281 72 (A)--V 4.45506 10.30846 Total kinetic energy from orbitals= 1.913360212516D+02 Exact polarizability: 39.153 -3.601 30.006 0.876 -1.824 31.341 Approx polarizability: 48.825 -3.375 44.432 3.272 -1.031 42.840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025002 0.000002756 0.000001045 2 6 -0.000013130 -0.000014854 0.000026770 3 8 -0.000039421 0.000009093 -0.000028392 4 6 0.000013837 0.000026023 0.000005686 5 1 0.000008980 -0.000002793 0.000005547 6 1 0.000005954 0.000012481 0.000016957 7 1 -0.000008443 -0.000007154 -0.000028744 8 1 0.000002563 -0.000000430 0.000009601 9 1 0.000005713 -0.000017316 -0.000008269 10 1 -0.000001055 -0.000007805 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039421 RMS 0.000015487 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000025( 1) 0.000003( 11) 0.000001( 21) 2 C -0.000013( 2) -0.000015( 12) 0.000027( 22) 3 O -0.000039( 3) 0.000009( 13) -0.000028( 23) 4 C 0.000014( 4) 0.000026( 14) 0.000006( 24) 5 H 0.000009( 5) -0.000003( 15) 0.000006( 25) 6 H 0.000006( 6) 0.000012( 16) 0.000017( 26) 7 H -0.000008( 7) -0.000007( 17) -0.000029( 27) 8 H 0.000003( 8) 0.000000( 18) 0.000010( 28) 9 H 0.000006( 9) -0.000017( 19) -0.000008( 29) 10 H -0.000001( 10) -0.000008( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000039421 RMS 0.000015487 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.3888123139 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 124.3888123139 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= 4191981. SCF Done: E(RB+HF-LYP) = -193.107955774 A.U. after 9 cycles Convg = 0.3893D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14965 -10.24148 -10.23199 -10.18906 -1.06233 Alpha occ. eigenvalues -- -0.74679 -0.65624 -0.59437 -0.50292 -0.46471 Alpha occ. eigenvalues -- -0.42756 -0.40493 -0.37322 -0.36653 -0.29742 Alpha occ. eigenvalues -- -0.26121 Alpha virt. eigenvalues -- 0.10413 0.11086 0.12638 0.13216 0.14219 Alpha virt. eigenvalues -- 0.17048 0.17397 0.18380 0.25679 0.31934 Alpha virt. eigenvalues -- 0.47531 0.51266 0.54087 0.57217 0.58660 Alpha virt. eigenvalues -- 0.62519 0.65560 0.70676 0.75785 0.81772 Alpha virt. eigenvalues -- 0.86622 0.86818 0.88946 0.91595 0.93826 Alpha virt. eigenvalues -- 0.95928 0.98615 1.03211 1.06006 1.25518 Alpha virt. eigenvalues -- 1.39181 1.43924 1.47504 1.60670 1.66315 Alpha virt. eigenvalues -- 1.74789 1.80764 1.88985 1.97826 2.02077 Alpha virt. eigenvalues -- 2.11025 2.13848 2.15886 2.27085 2.29831 Alpha virt. eigenvalues -- 2.32210 2.40558 2.51160 2.58489 2.70407 Alpha virt. eigenvalues -- 2.84956 2.93060 3.77093 4.15810 4.26165 Alpha virt. eigenvalues -- 4.45427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931915 0.333676 0.168957 -0.028179 0.365538 0.367597 2 C 0.333676 4.761922 0.163772 0.382073 -0.019449 -0.020076 3 O 0.168957 0.163772 8.229928 -0.035426 -0.027517 -0.032054 4 C -0.028179 0.382073 -0.035426 5.116168 0.000977 -0.001086 5 H 0.365538 -0.019449 -0.027517 0.000977 0.573981 -0.049053 6 H 0.367597 -0.020076 -0.032054 -0.001086 -0.049053 0.583941 7 H -0.028521 0.372150 -0.031618 -0.060213 -0.000317 0.001300 8 H -0.003093 -0.024066 0.003289 0.348492 0.000249 -0.000288 9 H -0.003453 -0.030707 0.001840 0.370040 0.000132 0.002662 10 H 0.004476 -0.030403 -0.002053 0.370637 -0.000140 0.000085 7 8 9 10 1 C -0.028521 -0.003093 -0.003453 0.004476 2 C 0.372150 -0.024066 -0.030707 -0.030403 3 O -0.031618 0.003289 0.001840 -0.002053 4 C -0.060213 0.348492 0.370040 0.370637 5 H -0.000317 0.000249 0.000132 -0.000140 6 H 0.001300 -0.000288 0.002662 0.000085 7 H 0.603073 0.002332 0.004872 -0.002840 8 H 0.002332 0.587124 -0.025224 -0.032889 9 H 0.004872 -0.025224 0.551500 -0.029693 10 H -0.002840 -0.032889 -0.029693 0.566879 Mulliken atomic charges: 1 1 C -0.108913 2 C 0.111108 3 O -0.439117 4 C -0.463483 5 H 0.155602 6 H 0.146973 7 H 0.139782 8 H 0.144075 9 H 0.158032 10 H 0.155942 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.193662 2 C 0.250890 3 O -0.439117 4 C -0.005435 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.277848 2 C 0.375081 3 O -0.531942 4 C 0.047279 5 H -0.026886 6 H -0.025924 7 H -0.057689 8 H -0.024739 9 H -0.008656 10 H -0.024371 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.225038 2 C 0.317392 3 O -0.531942 4 C -0.010487 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6627 Y= 1.6637 Z= 0.6664 Tot= 1.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1751 YY= -25.9256 ZZ= -23.9480 XY= -2.2873 XZ= -0.4188 YZ= -1.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5078 YY= -1.2427 ZZ= 0.7349 XY= -2.2873 XZ= -0.4188 YZ= -1.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8592 YYY= -1.8230 ZZZ= -0.3352 XYY= 0.1534 XXY= 1.3385 XXZ= 0.8844 XZZ= -1.3263 YZZ= -0.2414 YYZ= -0.2808 XYZ= 0.3694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.1113 YYYY= -72.6995 ZZZZ= -53.4663 XXXY= -1.6241 XXXZ= -0.0669 YYYX= -0.2215 YYYZ= -0.1407 ZZZX= 0.0721 ZZZY= -1.1796 XXYY= -46.9474 XXZZ= -45.2063 YYZZ= -21.2777 XXYZ= 1.2949 YYXZ= 0.7932 ZZXY= 0.3365 N-N= 1.243888123139D+02 E-N=-6.986380194159D+02 KE= 1.913355795695D+02 Exact polarizability: 39.183 -3.552 30.029 0.934 -1.819 31.341 Approx polarizability: 48.904 -3.281 44.451 3.370 -1.017 42.851 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341959 0.000155731 0.000147139 2 6 -0.000916874 -0.000264218 0.000057279 3 8 0.000950926 0.000346830 0.000103995 4 6 0.000036315 -0.000032084 -0.000129495 5 1 0.000146204 -0.000121422 -0.000172289 6 1 -0.000040957 -0.000083838 -0.000044398 7 1 0.000076410 0.000031711 0.000015042 8 1 0.000083200 0.000175312 0.000077272 9 1 -0.000078497 -0.000007593 -0.000020786 10 1 0.000085232 -0.000200429 -0.000033759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950926 RMS 0.000277697 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.3888123139 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 124.3888123139 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= 4191981. SCF Done: E(RB+HF-LYP) = -193.109220907 A.U. after 9 cycles Convg = 0.3935D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15208 -10.24151 -10.23575 -10.18092 -1.06471 Alpha occ. eigenvalues -- -0.74141 -0.65930 -0.59352 -0.50440 -0.46515 Alpha occ. eigenvalues -- -0.42257 -0.39990 -0.37264 -0.36481 -0.29846 Alpha occ. eigenvalues -- -0.26368 Alpha virt. eigenvalues -- 0.10627 0.10946 0.12770 0.13443 0.14225 Alpha virt. eigenvalues -- 0.17580 0.17897 0.18360 0.26004 0.31793 Alpha virt. eigenvalues -- 0.47478 0.51705 0.53997 0.57515 0.58945 Alpha virt. eigenvalues -- 0.62602 0.65258 0.71165 0.76052 0.81324 Alpha virt. eigenvalues -- 0.86759 0.87167 0.89477 0.91637 0.94152 Alpha virt. eigenvalues -- 0.96061 0.98488 1.02959 1.05954 1.25823 Alpha virt. eigenvalues -- 1.38967 1.43967 1.47352 1.60648 1.66366 Alpha virt. eigenvalues -- 1.75063 1.80578 1.89110 1.97992 2.02103 Alpha virt. eigenvalues -- 2.10912 2.13977 2.16147 2.26853 2.30176 Alpha virt. eigenvalues -- 2.32359 2.40640 2.51056 2.58524 2.70579 Alpha virt. eigenvalues -- 2.84677 2.92846 3.76790 4.16034 4.26204 Alpha virt. eigenvalues -- 4.45587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943260 0.331446 0.169701 -0.028375 0.360641 0.366505 2 C 0.331446 4.759577 0.161359 0.387253 -0.019163 -0.018026 3 O 0.169701 0.161359 8.238248 -0.035073 -0.028534 -0.032108 4 C -0.028375 0.387253 -0.035073 5.100692 0.000993 -0.000918 5 H 0.360641 -0.019163 -0.028534 0.000993 0.597877 -0.051541 6 H 0.366505 -0.018026 -0.032108 -0.000918 -0.051541 0.586578 7 H -0.030658 0.372828 -0.031984 -0.056965 -0.000300 0.001328 8 H -0.002953 -0.024661 0.003236 0.352609 0.000245 -0.000284 9 H -0.003866 -0.031722 0.001544 0.370682 0.000148 0.002701 10 H 0.004497 -0.030084 -0.001995 0.372943 -0.000141 0.000079 7 8 9 10 1 C -0.030658 -0.002953 -0.003866 0.004497 2 C 0.372828 -0.024661 -0.031722 -0.030084 3 O -0.031984 0.003236 0.001544 -0.001995 4 C -0.056965 0.352609 0.370682 0.372943 5 H -0.000300 0.000245 0.000148 -0.000141 6 H 0.001328 -0.000284 0.002701 0.000079 7 H 0.600918 0.001979 0.004868 -0.002889 8 H 0.001979 0.569687 -0.024849 -0.030537 9 H 0.004868 -0.024849 0.551224 -0.028949 10 H -0.002889 -0.030537 -0.028949 0.549923 Mulliken atomic charges: 1 1 C -0.110198 2 C 0.111194 3 O -0.444394 4 C -0.463840 5 H 0.139776 6 H 0.145686 7 H 0.140875 8 H 0.155530 9 H 0.158219 10 H 0.167154 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.175264 2 C 0.252069 3 O -0.444394 4 C 0.017062 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.272701 2 C 0.389964 3 O -0.541648 4 C 0.037011 5 H -0.041684 6 H -0.027723 7 H -0.057352 8 H -0.012357 9 H -0.006972 10 H -0.011939 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.203293 2 C 0.332612 3 O -0.541648 4 C 0.005743 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.0215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0388 Y= 1.6291 Z= 0.6748 Tot= 2.0466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0421 YY= -25.9306 ZZ= -23.9459 XY= -2.1935 XZ= -0.3713 YZ= -1.0292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5975 YY= -1.2911 ZZ= 0.6936 XY= -2.1935 XZ= -0.3713 YZ= -1.0292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7687 YYY= -1.9254 ZZZ= -0.3280 XYY= 0.5943 XXY= 1.1685 XXZ= 0.8128 XZZ= -1.0423 YZZ= -0.2709 YYZ= -0.2607 XYZ= 0.4389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.4116 YYYY= -72.7314 ZZZZ= -53.4255 XXXY= -1.0137 XXXZ= 0.1507 YYYX= -0.0071 YYYZ= -0.1436 ZZZX= 0.1624 ZZZY= -1.2009 XXYY= -46.8041 XXZZ= -45.1774 YYZZ= -21.3046 XXYZ= 1.2522 YYXZ= 0.8652 ZZXY= 0.4494 N-N= 1.243888123139D+02 E-N=-6.986602318827D+02 KE= 1.913364649546D+02 Exact polarizability: 39.128 -3.649 29.981 0.817 -1.827 31.339 Approx polarizability: 48.760 -3.468 44.416 3.172 -1.044 42.833 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319508 -0.000200186 -0.000189485 2 6 0.000976860 0.000251254 0.000006045 3 8 -0.000974883 -0.000251566 -0.000108934 4 6 -0.000019449 0.000018255 0.000073816 5 1 -0.000169586 0.000104023 0.000183275 6 1 0.000075876 0.000065084 0.000029356 7 1 -0.000122149 0.000007496 -0.000013479 8 1 -0.000052748 -0.000181984 -0.000065994 9 1 0.000042220 -0.000001156 0.000036103 10 1 -0.000075648 0.000188781 0.000049296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976860 RMS 0.000283638 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.3888123139 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 124.3888123139 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= 4191981. SCF Done: E(RB+HF-LYP) = -193.107347866 A.U. after 9 cycles Convg = 0.2814D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. Inv2: IOpt= 1 Iter= 1 AM= 9.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15090 -10.24189 -10.23520 -10.18552 -1.06362 Alpha occ. eigenvalues -- -0.74455 -0.65891 -0.59445 -0.50424 -0.46561 Alpha occ. eigenvalues -- -0.42552 -0.40264 -0.37388 -0.36634 -0.29834 Alpha occ. eigenvalues -- -0.26231 Alpha virt. eigenvalues -- 0.10449 0.10934 0.12591 0.13180 0.14111 Alpha virt. eigenvalues -- 0.17140 0.17776 0.18095 0.25734 0.31748 Alpha virt. eigenvalues -- 0.47394 0.51375 0.53878 0.57359 0.58699 Alpha virt. eigenvalues -- 0.62533 0.65341 0.70888 0.75866 0.81359 Alpha virt. eigenvalues -- 0.86741 0.86898 0.89192 0.91473 0.93976 Alpha virt. eigenvalues -- 0.95986 0.98540 1.03088 1.06007 1.25657 Alpha virt. eigenvalues -- 1.39039 1.43928 1.47433 1.60601 1.66300 Alpha virt. eigenvalues -- 1.74875 1.80628 1.88986 1.97857 2.02054 Alpha virt. eigenvalues -- 2.10888 2.13895 2.15978 2.26899 2.29942 Alpha virt. eigenvalues -- 2.32240 2.40533 2.51065 2.58442 2.70440 Alpha virt. eigenvalues -- 2.84849 2.92941 3.77007 4.15862 4.26064 Alpha virt. eigenvalues -- 4.45454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940409 0.332722 0.170173 -0.028699 0.361847 0.365026 2 C 0.332722 4.759445 0.162621 0.384510 -0.019010 -0.019001 3 O 0.170173 0.162621 8.226080 -0.035155 -0.028025 -0.032282 4 C -0.028699 0.384510 -0.035155 5.109732 0.000989 -0.000965 5 H 0.361847 -0.019010 -0.028025 0.000989 0.591317 -0.051747 6 H 0.365026 -0.019001 -0.032282 -0.000965 -0.051747 0.594557 7 H -0.029841 0.372830 -0.031505 -0.058463 -0.000255 0.001326 8 H -0.003016 -0.024688 0.003307 0.348557 0.000253 -0.000298 9 H -0.003717 -0.031220 0.001694 0.369815 0.000143 0.002732 10 H 0.004429 -0.029628 -0.002025 0.373550 -0.000140 0.000083 7 8 9 10 1 C -0.029841 -0.003016 -0.003717 0.004429 2 C 0.372830 -0.024688 -0.031220 -0.029628 3 O -0.031505 0.003307 0.001694 -0.002025 4 C -0.058463 0.348557 0.369815 0.373550 5 H -0.000255 0.000253 0.000143 -0.000140 6 H 0.001326 -0.000298 0.002732 0.000083 7 H 0.599359 0.002155 0.004869 -0.002835 8 H 0.002155 0.588122 -0.025850 -0.031562 9 H 0.004869 -0.025850 0.553774 -0.028702 10 H -0.002835 -0.031562 -0.028702 0.547198 Mulliken atomic charges: 1 1 C -0.109334 2 C 0.111419 3 O -0.434885 4 C -0.463871 5 H 0.144629 6 H 0.140569 7 H 0.142360 8 H 0.143020 9 H 0.156461 10 H 0.169632 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.175864 2 C 0.253778 3 O -0.434885 4 C 0.005242 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.272973 2 C 0.382280 3 O -0.527445 4 C 0.041863 5 H -0.037393 6 H -0.031812 7 H -0.055859 8 H -0.023971 9 H -0.009098 10 H -0.011538 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.203768 2 C 0.326421 3 O -0.527445 4 C -0.002744 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8681 Y= 1.5023 Z= 0.6795 Tot= 1.8634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1424 YY= -25.9586 ZZ= -23.9643 XY= -2.2646 XZ= -0.4015 YZ= -1.0111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5460 YY= -1.2702 ZZ= 0.7241 XY= -2.2646 XZ= -0.4015 YZ= -1.0111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6903 YYY= -2.2086 ZZZ= -0.2635 XYY= 0.4238 XXY= 0.8865 XXZ= 0.8209 XZZ= -1.1676 YZZ= -0.3660 YYZ= -0.2566 XYZ= 0.3783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.4851 YYYY= -72.8679 ZZZZ= -53.4864 XXXY= -1.6530 XXXZ= 0.0076 YYYX= -0.1245 YYYZ= -0.0890 ZZZX= 0.1091 ZZZY= -1.1581 XXYY= -46.9769 XXZZ= -45.2763 YYZZ= -21.3554 XXYZ= 1.2566 YYXZ= 0.7990 ZZXY= 0.4022 N-N= 1.243888123139D+02 E-N=-6.986299083698D+02 KE= 1.913353417559D+02 Exact polarizability: 39.200 -3.577 30.047 0.880 -1.828 31.387 Approx polarizability: 48.890 -3.350 44.560 3.276 -1.027 42.913 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030729 -0.000707129 -0.000041821 2 6 -0.000091930 -0.000492484 0.000049282 3 8 0.000268542 0.001350174 0.000278413 4 6 0.000064983 -0.000225685 -0.000098695 5 1 -0.000152818 -0.000019382 0.000030940 6 1 -0.000006438 0.000067075 -0.000199678 7 1 -0.000001921 -0.000078029 -0.000058137 8 1 0.000125416 0.000074452 0.000149669 9 1 -0.000036037 -0.000109118 -0.000072323 10 1 -0.000139068 0.000140125 -0.000037651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350174 RMS 0.000314892 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.3888123139 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 124.3888123139 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= 4191981. SCF Done: E(RB+HF-LYP) = -193.109796153 A.U. after 9 cycles Convg = 0.2749D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15083 -10.24110 -10.23253 -10.18447 -1.06342 Alpha occ. eigenvalues -- -0.74360 -0.65662 -0.59345 -0.50300 -0.46424 Alpha occ. eigenvalues -- -0.42434 -0.40219 -0.37204 -0.36526 -0.29759 Alpha occ. eigenvalues -- -0.26259 Alpha virt. eigenvalues -- 0.10683 0.11125 0.12831 0.13443 0.14304 Alpha virt. eigenvalues -- 0.17479 0.17698 0.18423 0.25946 0.31972 Alpha virt. eigenvalues -- 0.47625 0.51601 0.54210 0.57402 0.58874 Alpha virt. eigenvalues -- 0.62588 0.65469 0.70947 0.75969 0.81750 Alpha virt. eigenvalues -- 0.86734 0.87031 0.89227 0.91724 0.94084 Alpha virt. eigenvalues -- 0.95916 0.98557 1.03080 1.05951 1.25687 Alpha virt. eigenvalues -- 1.39108 1.43966 1.47422 1.60715 1.66380 Alpha virt. eigenvalues -- 1.74980 1.80714 1.89112 1.97961 2.02124 Alpha virt. eigenvalues -- 2.11048 2.13942 2.16049 2.27041 2.30061 Alpha virt. eigenvalues -- 2.32327 2.40665 2.51148 2.58569 2.70545 Alpha virt. eigenvalues -- 2.84783 2.92965 3.76877 4.15994 4.26297 Alpha virt. eigenvalues -- 4.45557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934641 0.332591 0.168404 -0.027868 0.364491 0.368963 2 C 0.332591 4.761473 0.162576 0.385175 -0.019608 -0.019100 3 O 0.168404 0.162576 8.242120 -0.035345 -0.028023 -0.031877 4 C -0.027868 0.385175 -0.035345 5.106694 0.000980 -0.001038 5 H 0.364491 -0.019608 -0.028023 0.000980 0.580331 -0.048856 6 H 0.368963 -0.019100 -0.031877 -0.001038 -0.048856 0.576137 7 H -0.029335 0.372144 -0.032091 -0.058685 -0.000361 0.001301 8 H -0.003028 -0.024063 0.003217 0.352571 0.000242 -0.000274 9 H -0.003605 -0.031218 0.001689 0.370940 0.000136 0.002628 10 H 0.004545 -0.030870 -0.002024 0.369980 -0.000141 0.000081 7 8 9 10 1 C -0.029335 -0.003028 -0.003605 0.004545 2 C 0.372144 -0.024063 -0.031218 -0.030870 3 O -0.032091 0.003217 0.001689 -0.002024 4 C -0.058685 0.352571 0.370940 0.369980 5 H -0.000361 0.000242 0.000136 -0.000141 6 H 0.001301 -0.000274 0.002628 0.000081 7 H 0.604614 0.002149 0.004870 -0.002896 8 H 0.002149 0.568671 -0.024237 -0.031831 9 H 0.004870 -0.024237 0.548945 -0.029937 10 H -0.002896 -0.031831 -0.029937 0.569651 Mulliken atomic charges: 1 1 C -0.109800 2 C 0.110901 3 O -0.448647 4 C -0.463404 5 H 0.150809 6 H 0.152038 7 H 0.138291 8 H 0.156583 9 H 0.159790 10 H 0.153440 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.193047 2 C 0.249191 3 O -0.448647 4 C 0.006409 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.277585 2 C 0.382753 3 O -0.546151 4 C 0.042457 5 H -0.031117 6 H -0.021901 7 H -0.059197 8 H -0.013112 9 H -0.006538 10 H -0.024777 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.224567 2 C 0.323555 3 O -0.546151 4 C -0.001971 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.0087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8335 Y= 1.7906 Z= 0.6620 Tot= 2.0830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0738 YY= -25.8980 ZZ= -23.9296 XY= -2.2161 XZ= -0.3891 YZ= -1.0356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5600 YY= -1.2642 ZZ= 0.7042 XY= -2.2161 XZ= -0.3891 YZ= -1.0356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9386 YYY= -1.5401 ZZZ= -0.3989 XYY= 0.3238 XXY= 1.6217 XXZ= 0.8772 XZZ= -1.2010 YZZ= -0.1465 YYZ= -0.2842 XYZ= 0.4295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.0259 YYYY= -72.5655 ZZZZ= -53.4056 XXXY= -0.9857 XXXZ= 0.0734 YYYX= -0.1037 YYYZ= -0.1942 ZZZX= 0.1241 ZZZY= -1.2213 XXYY= -46.7742 XXZZ= -45.1060 YYZZ= -21.2275 XXYZ= 1.2916 YYXZ= 0.8584 ZZXY= 0.3838 N-N= 1.243888123139D+02 E-N=-6.986683549959D+02 KE= 1.913366792761D+02 Exact polarizability: 39.103 -3.625 29.963 0.873 -1.819 31.292 Approx polarizability: 48.761 -3.400 44.307 3.268 -1.036 42.769 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019706 0.000677330 0.000021999 2 6 0.000131499 0.000479907 0.000006748 3 8 -0.000281189 -0.001280088 -0.000282202 4 6 -0.000050022 0.000214527 0.000041878 5 1 0.000149594 0.000003363 -0.000028355 6 1 0.000042874 -0.000074505 0.000179206 7 1 -0.000045977 0.000113978 0.000059390 8 1 -0.000107201 -0.000074308 -0.000140869 9 1 0.000002729 0.000102001 0.000089212 10 1 0.000137987 -0.000162204 0.000052993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280088 RMS 0.000302193 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.3888123139 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 124.3888123139 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= 4191981. SCF Done: E(RB+HF-LYP) = -193.108075729 A.U. after 9 cycles Convg = 0.3379D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15104 -10.24240 -10.23399 -10.18457 -1.06373 Alpha occ. eigenvalues -- -0.74411 -0.65790 -0.59439 -0.50423 -0.46468 Alpha occ. eigenvalues -- -0.42496 -0.40199 -0.37301 -0.36608 -0.29818 Alpha occ. eigenvalues -- -0.26260 Alpha virt. eigenvalues -- 0.10511 0.10997 0.12708 0.13230 0.14223 Alpha virt. eigenvalues -- 0.17325 0.17615 0.18253 0.25846 0.31874 Alpha virt. eigenvalues -- 0.47462 0.51506 0.54031 0.57345 0.58745 Alpha virt. eigenvalues -- 0.62494 0.65378 0.70860 0.75933 0.81574 Alpha virt. eigenvalues -- 0.86538 0.86889 0.89282 0.91655 0.94102 Alpha virt. eigenvalues -- 0.95954 0.98546 1.03072 1.06006 1.25686 Alpha virt. eigenvalues -- 1.39056 1.43943 1.47414 1.60636 1.66303 Alpha virt. eigenvalues -- 1.74918 1.80631 1.89032 1.97902 2.02061 Alpha virt. eigenvalues -- 2.10945 2.13925 2.16019 2.26954 2.30024 Alpha virt. eigenvalues -- 2.32284 2.40569 2.51095 2.58461 2.70454 Alpha virt. eigenvalues -- 2.84815 2.92926 3.76949 4.15915 4.26191 Alpha virt. eigenvalues -- 4.45445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936126 0.332894 0.169254 -0.027812 0.361967 0.368946 2 C 0.332894 4.764064 0.162893 0.384436 -0.020290 -0.018676 3 O 0.169254 0.162893 8.231212 -0.035188 -0.028273 -0.031567 4 C -0.027812 0.384436 -0.035188 5.108129 0.000990 -0.000887 5 H 0.361967 -0.020290 -0.028273 0.000990 0.593005 -0.049951 6 H 0.368946 -0.018676 -0.031567 -0.000887 -0.049951 0.574983 7 H -0.030305 0.369757 -0.032319 -0.059731 -0.000298 0.001317 8 H -0.003044 -0.024890 0.003287 0.349539 0.000252 -0.000289 9 H -0.003584 -0.030788 0.001621 0.372238 0.000137 0.002618 10 H 0.004449 -0.030387 -0.002039 0.371690 -0.000142 0.000082 7 8 9 10 1 C -0.030305 -0.003044 -0.003584 0.004449 2 C 0.369757 -0.024890 -0.030788 -0.030387 3 O -0.032319 0.003287 0.001621 -0.002039 4 C -0.059731 0.349539 0.372238 0.371690 5 H -0.000298 0.000252 0.000137 -0.000142 6 H 0.001317 -0.000289 0.002618 0.000082 7 H 0.616509 0.002241 0.004878 -0.002879 8 H 0.002241 0.584110 -0.024666 -0.032248 9 H 0.004878 -0.024666 0.539325 -0.028487 10 H -0.002879 -0.032248 -0.028487 0.559050 Mulliken atomic charges: 1 1 C -0.108890 2 C 0.110987 3 O -0.438880 4 C -0.463402 5 H 0.142604 6 H 0.153423 7 H 0.130830 8 H 0.145708 9 H 0.166707 10 H 0.160912 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.187138 2 C 0.241817 3 O -0.438880 4 C 0.009925 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.275748 2 C 0.383517 3 O -0.533471 4 C 0.040923 5 H -0.038506 6 H -0.021122 7 H -0.065966 8 H -0.021597 9 H -0.001108 10 H -0.018419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.216121 2 C 0.317551 3 O -0.533471 4 C -0.000201 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.0888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8466 Y= 1.6552 Z= 0.5201 Tot= 1.9305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1305 YY= -25.9130 ZZ= -23.9656 XY= -2.2408 XZ= -0.4212 YZ= -1.0600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5392 YY= -1.2433 ZZ= 0.7041 XY= -2.2408 XZ= -0.4212 YZ= -1.0600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7969 YYY= -1.8467 ZZZ= -0.7657 XYY= 0.3343 XXY= 1.2096 XXZ= 0.5801 XZZ= -1.1501 YZZ= -0.1905 YYZ= -0.4007 XYZ= 0.4206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.5573 YYYY= -72.6478 ZZZZ= -53.6334 XXXY= -1.3190 XXXZ= -0.0792 YYYX= -0.1520 YYYZ= -0.2410 ZZZX= 0.0039 ZZZY= -1.2611 XXYY= -46.9264 XXZZ= -45.1363 YYZZ= -21.2539 XXYZ= 1.1517 YYXZ= 0.8572 ZZXY= 0.4010 N-N= 1.243888123139D+02 E-N=-6.986438256429D+02 KE= 1.913360574265D+02 Exact polarizability: 39.210 -3.597 30.000 0.877 -1.776 31.366 Approx polarizability: 48.903 -3.364 44.430 3.286 -0.944 42.890 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149222 0.000054711 -0.000548019 2 6 -0.000021062 -0.000093884 -0.000717654 3 8 0.000096283 0.000333627 0.000761435 4 6 -0.000055551 -0.000057991 -0.000063718 5 1 -0.000161027 -0.000017299 0.000052986 6 1 -0.000079402 -0.000149366 0.000123495 7 1 -0.000041891 -0.000080224 0.000339224 8 1 0.000063629 0.000121808 -0.000031674 9 1 0.000053323 -0.000084558 0.000206321 10 1 -0.000003524 -0.000026825 -0.000122396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761435 RMS 0.000247997 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.3888123139 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 124.3888123139 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= 4191981. SCF Done: E(RB+HF-LYP) = -193.109073057 A.U. after 9 cycles Convg = 0.3352D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15070 -10.24059 -10.23374 -10.18542 -1.06331 Alpha occ. eigenvalues -- -0.74405 -0.65762 -0.59352 -0.50300 -0.46517 Alpha occ. eigenvalues -- -0.42489 -0.40286 -0.37293 -0.36550 -0.29776 Alpha occ. eigenvalues -- -0.26231 Alpha virt. eigenvalues -- 0.10582 0.11061 0.12741 0.13409 0.14181 Alpha virt. eigenvalues -- 0.17261 0.17831 0.18327 0.25838 0.31848 Alpha virt. eigenvalues -- 0.47556 0.51471 0.54054 0.57404 0.58840 Alpha virt. eigenvalues -- 0.62626 0.65434 0.70974 0.75902 0.81533 Alpha virt. eigenvalues -- 0.86861 0.87122 0.89137 0.91545 0.93952 Alpha virt. eigenvalues -- 0.95948 0.98550 1.03097 1.05952 1.25657 Alpha virt. eigenvalues -- 1.39091 1.43950 1.47441 1.60680 1.66376 Alpha virt. eigenvalues -- 1.74936 1.80711 1.89066 1.97916 2.02116 Alpha virt. eigenvalues -- 2.10991 2.13911 2.16008 2.26985 2.29978 Alpha virt. eigenvalues -- 2.32281 2.40629 2.51118 2.58550 2.70531 Alpha virt. eigenvalues -- 2.84818 2.92979 3.76935 4.15941 4.26169 Alpha virt. eigenvalues -- 4.45566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938770 0.332488 0.169410 -0.028748 0.364355 0.365017 2 C 0.332488 4.757005 0.162315 0.385239 -0.018352 -0.019437 3 O 0.169410 0.162315 8.236908 -0.035320 -0.027777 -0.032595 4 C -0.028748 0.385239 -0.035320 5.108300 0.000979 -0.001122 5 H 0.364355 -0.018352 -0.027777 0.000979 0.578661 -0.050624 6 H 0.365017 -0.019437 -0.032595 -0.001122 -0.050624 0.595732 7 H -0.028882 0.374965 -0.031279 -0.057439 -0.000317 0.001310 8 H -0.003001 -0.023862 0.003237 0.351664 0.000242 -0.000283 9 H -0.003741 -0.031647 0.001765 0.368308 0.000142 0.002743 10 H 0.004525 -0.030103 -0.002011 0.372009 -0.000139 0.000081 7 8 9 10 1 C -0.028882 -0.003001 -0.003741 0.004525 2 C 0.374965 -0.023862 -0.031647 -0.030103 3 O -0.031279 0.003237 0.001765 -0.002011 4 C -0.057439 0.351664 0.368308 0.372009 5 H -0.000317 0.000242 0.000142 -0.000139 6 H 0.001310 -0.000283 0.002743 0.000081 7 H 0.587855 0.002067 0.004860 -0.002850 8 H 0.002067 0.572574 -0.025409 -0.031155 9 H 0.004860 -0.025409 0.563669 -0.030155 10 H -0.002850 -0.031155 -0.030155 0.557574 Mulliken atomic charges: 1 1 C -0.110193 2 C 0.111388 3 O -0.444654 4 C -0.463873 5 H 0.152829 6 H 0.139177 7 H 0.149713 8 H 0.153925 9 H 0.149465 10 H 0.162223 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181813 2 C 0.261101 3 O -0.444654 4 C 0.001740 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.274845 2 C 0.381587 3 O -0.540125 4 C 0.043379 5 H -0.030010 6 H -0.032595 7 H -0.049203 8 H -0.015452 9 H -0.014597 10 H -0.017830 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.212240 2 C 0.332384 3 O -0.540125 4 C -0.004499 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.0507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8551 Y= 1.6377 Z= 0.8212 Tot= 2.0218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0847 YY= -25.9430 ZZ= -23.9302 XY= -2.2404 XZ= -0.3689 YZ= -0.9863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5679 YY= -1.2904 ZZ= 0.7225 XY= -2.2404 XZ= -0.3689 YZ= -0.9863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8293 YYY= -1.9020 ZZZ= 0.1017 XYY= 0.4142 XXY= 1.2979 XXZ= 1.1185 XZZ= -1.2195 YZZ= -0.3220 YYZ= -0.1400 XYZ= 0.3875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.9440 YYYY= -72.7826 ZZZZ= -53.2711 XXXY= -1.3220 XXXZ= 0.1626 YYYX= -0.0774 YYYZ= -0.0413 ZZZX= 0.2312 ZZZY= -1.1164 XXYY= -46.8213 XXZZ= -45.2477 YYZZ= -21.3299 XXYZ= 1.3972 YYXZ= 0.8007 ZZXY= 0.3846 N-N= 1.243888123139D+02 E-N=-6.986543301701D+02 KE= 1.913359545483D+02 Exact polarizability: 39.093 -3.604 30.009 0.876 -1.871 31.317 Approx polarizability: 48.748 -3.385 44.435 3.257 -1.120 42.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159882 -0.000106189 0.000527197 2 6 0.000054866 0.000086505 0.000753641 3 8 -0.000104947 -0.000234267 -0.000768957 4 6 0.000085679 0.000033825 0.000029586 5 1 0.000156918 -0.000001402 -0.000042419 6 1 0.000114478 0.000135011 -0.000156140 7 1 -0.000004527 0.000116741 -0.000306663 8 1 -0.000050074 -0.000132672 0.000042897 9 1 -0.000088522 0.000077888 -0.000214275 10 1 -0.000003988 0.000024561 0.000135133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768957 RMS 0.000248346 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= 1 Difference= 1.9768799653D-04 Isotropic polarizability= 33.50 Bohr**3. 1 2 3 1 0.391518D+02 2 -0.360046D+01 0.300047D+02 3 0.876366D+00 -0.182330D+01 0.313399D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.3046795982D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 10 D= 4.3989067821D-04 Max difference in off-diagonal hyperpolarizabilities= 5.0512202624D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.144746D+02 K= 2 block: 1 2 1 0.256332D+02 2 0.126510D+02 0.221556D+02 K= 3 block: 1 2 3 1 0.309909D+02 2 0.191861D+01 -0.240036D+01 3 0.282445D+00 0.252698D+02 0.130809D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0011 0.0013 0.0016 9.0090 16.1586 18.2042 Low frequencies --- 215.8324 364.2620 410.4277 Diagonal vibrational polarizability: 2.3435484 1.8368514 1.1064507 Diagonal vibrational hyperpolarizability: 3.4617965 15.7365510 -2.6147959 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 -- 215.8185 364.2579 410.4218 Red. masses -- 1.0949 2.3603 2.4140 Frc consts -- 0.0300 0.1845 0.2396 IR Inten -- 0.5210 3.5924 4.4415 Raman Activ -- 0.1550 0.7024 0.8312 Depolar (P) -- 0.7334 0.6386 0.2584 Depolar (U) -- 0.8462 0.7794 0.4107 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 0.18 0.03 -0.07 0.09 0.01 -0.03 2 6 0.00 -0.05 0.00 0.01 -0.17 0.01 -0.04 0.00 0.20 3 8 -0.02 0.02 -0.04 -0.14 -0.05 0.07 0.15 0.02 -0.05 4 6 0.00 0.01 0.01 -0.03 0.13 -0.01 -0.20 -0.02 -0.06 5 1 0.04 0.01 0.06 0.18 0.31 -0.19 -0.12 -0.05 -0.28 6 1 0.03 0.06 0.07 0.43 -0.09 -0.13 0.38 0.08 0.05 7 1 0.00 -0.10 -0.01 0.01 -0.14 0.01 -0.09 -0.07 0.19 8 1 -0.24 0.40 -0.35 -0.25 0.18 0.17 0.02 -0.01 -0.33 9 1 -0.04 -0.52 -0.11 -0.11 0.39 0.06 -0.60 -0.10 -0.04 10 1 0.27 0.21 0.47 0.24 0.27 -0.25 -0.21 -0.05 -0.23 4 5 6 A A A Frequencies -- 782.7279 856.4409 913.2356 Red. masses -- 3.3944 3.0171 1.2673 Frc consts -- 1.2253 1.3039 0.6227 IR Inten -- 6.8295 35.7888 2.6681 Raman Activ -- 9.6643 9.2938 7.1037 Depolar (P) -- 0.5777 0.7073 0.7494 Depolar (U) -- 0.7324 0.8285 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.20 0.05 0.19 -0.10 0.05 0.00 -0.04 -0.07 2 6 -0.08 -0.07 -0.21 0.04 0.22 0.01 0.04 -0.04 0.02 3 8 0.19 -0.10 0.05 -0.13 -0.14 -0.13 0.01 0.08 -0.01 4 6 -0.21 -0.04 0.02 -0.08 0.05 0.05 -0.01 -0.06 0.05 5 1 0.29 0.10 0.33 0.55 0.12 0.43 0.32 -0.01 0.34 6 1 -0.25 0.04 -0.06 0.03 0.04 0.13 -0.51 -0.13 -0.17 7 1 0.04 0.25 -0.13 -0.05 0.33 0.02 -0.21 0.22 0.08 8 1 -0.47 -0.04 0.34 0.17 -0.06 -0.06 -0.13 0.10 -0.05 9 1 0.14 0.04 0.01 -0.09 -0.08 0.02 -0.38 0.10 0.12 10 1 -0.19 0.00 0.22 -0.35 -0.10 0.14 0.29 0.09 -0.26 7 8 9 A A A Frequencies -- 985.7751 1047.2868 1139.7815 Red. masses -- 2.5027 1.1462 1.4252 Frc consts -- 1.4329 0.7407 1.0908 IR Inten -- 14.6823 7.1804 7.0319 Raman Activ -- 4.2542 1.4114 5.7245 Depolar (P) -- 0.2397 0.5339 0.7017 Depolar (U) -- 0.3867 0.6962 0.8247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 0.04 0.01 0.00 0.00 -0.09 -0.02 0.07 2 6 -0.14 -0.04 0.01 -0.02 0.03 0.03 -0.03 0.09 0.03 3 8 0.01 -0.17 -0.03 -0.02 -0.03 -0.01 0.04 -0.03 -0.05 4 6 0.18 0.04 0.03 0.02 -0.07 -0.05 0.02 -0.08 -0.03 5 1 -0.03 0.11 0.05 -0.14 -0.33 -0.07 0.12 0.72 0.06 6 1 -0.12 0.09 -0.02 0.16 0.37 0.26 0.30 -0.29 -0.07 7 1 -0.44 0.18 0.06 -0.03 0.56 0.14 -0.03 -0.12 -0.01 8 1 0.47 0.07 -0.39 -0.31 0.05 0.15 -0.27 0.06 0.09 9 1 -0.32 -0.07 0.04 0.13 0.16 -0.01 0.05 0.16 0.02 10 1 0.14 -0.02 -0.32 0.33 0.12 -0.07 0.32 0.10 -0.07 10 11 12 A A A Frequencies -- 1159.3338 1173.2761 1198.5218 Red. masses -- 1.3702 1.7242 1.6436 Frc consts -- 1.0850 1.3984 1.3911 IR Inten -- 0.8351 5.3329 1.4989 Raman Activ -- 3.9212 6.4966 3.8760 Depolar (P) -- 0.7333 0.7484 0.4670 Depolar (U) -- 0.8461 0.8561 0.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.11 0.00 0.05 0.00 0.04 0.07 -0.09 2 6 0.04 0.01 0.04 0.09 0.13 -0.11 -0.05 0.07 0.15 3 8 -0.04 -0.01 -0.07 -0.03 -0.06 0.03 -0.01 -0.06 0.00 4 6 -0.01 -0.02 -0.02 -0.02 -0.08 0.11 0.01 -0.02 -0.09 5 1 -0.37 -0.13 -0.37 -0.24 -0.21 -0.21 0.17 -0.18 0.17 6 1 -0.37 -0.58 -0.36 0.03 0.19 0.09 -0.46 0.20 -0.06 7 1 0.13 0.17 0.08 0.22 -0.45 -0.24 0.06 -0.65 0.01 8 1 -0.10 0.00 0.08 -0.17 0.15 -0.08 -0.13 -0.03 0.11 9 1 0.04 0.04 -0.01 -0.51 0.09 0.19 0.32 0.12 -0.08 10 1 0.03 0.02 0.04 0.18 0.02 -0.21 0.13 0.07 0.11 13 14 15 A A A Frequencies -- 1305.2416 1429.9283 1463.6078 Red. masses -- 1.5863 1.2707 1.6085 Frc consts -- 1.5923 1.5308 2.0301 IR Inten -- 4.0436 4.5633 19.7857 Raman Activ -- 18.9189 3.4215 10.2646 Depolar (P) -- 0.3220 0.6439 0.4694 Depolar (U) -- 0.4871 0.7834 0.6389 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.07 -0.03 0.01 -0.01 -0.04 0.03 0.00 2 6 -0.10 0.07 -0.08 0.09 -0.01 0.02 0.18 -0.02 0.00 3 8 0.02 0.06 0.05 0.00 -0.02 0.00 -0.01 -0.04 0.00 4 6 0.02 -0.02 -0.03 0.08 0.03 -0.08 -0.13 0.00 0.00 5 1 -0.04 -0.31 -0.05 -0.06 0.16 -0.09 -0.15 0.23 -0.19 6 1 0.11 -0.22 -0.02 -0.10 0.14 0.06 -0.16 0.21 0.10 7 1 -0.82 -0.26 -0.16 -0.38 -0.01 0.02 -0.58 -0.01 -0.01 8 1 -0.07 0.04 -0.02 -0.35 0.02 0.43 0.32 -0.26 -0.09 9 1 0.08 0.08 -0.02 -0.45 -0.06 -0.03 0.31 0.01 -0.03 10 1 0.06 0.01 -0.02 -0.35 -0.19 0.30 0.29 0.25 0.07 16 17 18 A A A Frequencies -- 1513.9817 1527.4723 1559.3024 Red. masses -- 1.0474 1.0503 1.3802 Frc consts -- 1.4145 1.4438 1.9772 IR Inten -- 3.5807 4.8032 5.0142 Raman Activ -- 14.4021 16.1304 4.7491 Depolar (P) -- 0.7491 0.7472 0.7267 Depolar (U) -- 0.8566 0.8553 0.8417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.09 0.10 -0.03 2 6 -0.02 0.03 0.00 0.03 0.00 0.02 0.11 0.00 0.03 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.01 4 6 -0.01 0.05 -0.01 0.00 0.02 0.05 -0.02 0.00 0.00 5 1 0.03 -0.11 0.07 -0.04 0.12 -0.09 0.10 -0.49 0.43 6 1 0.09 -0.08 -0.04 -0.12 0.09 0.05 0.53 -0.34 -0.24 7 1 0.05 -0.04 -0.02 -0.11 -0.01 0.02 -0.18 -0.02 0.03 8 1 0.08 -0.33 0.50 -0.34 0.30 -0.05 -0.10 0.09 -0.05 9 1 -0.15 -0.61 -0.13 0.40 -0.33 -0.08 0.12 0.04 0.00 10 1 0.29 0.18 -0.25 -0.25 -0.20 -0.60 -0.11 -0.06 -0.02 19 20 21 A A A Frequencies -- 3050.6423 3098.4408 3107.2409 Red. masses -- 1.0359 1.0511 1.0886 Frc consts -- 5.6799 5.9453 6.1926 IR Inten -- 18.6039 29.0107 15.1520 Raman Activ -- 110.4896 68.3323 164.2161 Depolar (P) -- 0.0222 0.1417 0.3034 Depolar (U) -- 0.0435 0.2483 0.4656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.01 0.01 -0.02 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 -0.08 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.03 5 1 0.00 0.00 0.01 -0.51 0.15 0.42 -0.10 0.03 0.08 6 1 0.00 0.01 -0.02 0.07 0.37 -0.58 0.03 0.13 -0.20 7 1 0.00 -0.01 0.04 0.00 0.05 -0.24 -0.01 -0.19 0.88 8 1 -0.33 -0.47 -0.29 0.01 0.02 0.01 -0.05 -0.09 -0.05 9 1 0.05 -0.11 0.48 0.01 -0.02 0.07 -0.03 0.07 -0.30 10 1 -0.29 0.50 -0.05 0.02 -0.03 0.00 -0.03 0.05 0.00 22 23 24 A A A Frequencies -- 3113.9196 3134.6911 3180.8017 Red. masses -- 1.1018 1.1018 1.1209 Frc consts -- 6.2946 6.3790 6.6820 IR Inten -- 24.1609 34.3610 40.2404 Raman Activ -- 76.0580 26.1111 63.1765 Depolar (P) -- 0.7487 0.5162 0.7011 Depolar (U) -- 0.8563 0.6809 0.8243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.08 2 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.09 0.02 0.03 -0.02 0.08 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 -0.04 0.01 0.03 0.55 -0.16 -0.43 6 1 0.00 -0.01 0.02 -0.01 -0.03 0.05 0.05 0.37 -0.57 7 1 0.00 0.01 -0.04 0.01 0.07 -0.33 0.00 0.03 -0.10 8 1 -0.36 -0.49 -0.31 -0.16 -0.24 -0.13 -0.01 -0.01 -0.01 9 1 0.00 0.02 -0.02 -0.07 0.17 -0.78 0.00 0.01 -0.04 10 1 0.38 -0.61 0.07 -0.17 0.30 -0.02 -0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 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 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 99.60621 272.53123 305.54176 X 0.99885 -0.04589 -0.01408 Y 0.04398 0.99247 -0.11430 Z 0.01922 0.11354 0.99335 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.86956 0.31781 0.28348 Rotational constants (GHZ): 18.11876 6.62214 5.90669 Zero-point vibrational energy 225688.4 (Joules/Mol) 53.94081 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.51 524.09 590.50 1126.17 1232.23 (Kelvin) 1313.94 1418.31 1506.81 1639.89 1668.02 1688.08 1724.40 1877.95 2057.35 2105.80 2178.28 2197.69 2243.49 4389.19 4457.96 4470.62 4480.23 4510.12 4576.46 Zero-point correction= 0.085960 (Hartree/Particle) Thermal correction to Energy= 0.090355 Thermal correction to Enthalpy= 0.091299 Thermal correction to Gibbs Free Energy= 0.059596 Sum of electronic and zero-point Energies= -193.022558 Sum of electronic and thermal Energies= -193.018163 Sum of electronic and thermal Enthalpies= -193.017219 Sum of electronic and thermal Free Energies= -193.048922 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.699 14.654 66.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 23.632 Vibrational 54.921 8.692 4.996 Vibration 1 0.645 1.817 1.994 Vibration 2 0.738 1.546 1.104 Vibration 3 0.775 1.448 0.925 Q Log10(Q) Ln(Q) Total Bot 0.387059D-27 -27.412223 -63.118976 Total V=0 0.133851D+13 12.126622 27.922580 Vib (Bot) 0.683088D-39 -39.165523 -90.181950 Vib (Bot) 1 0.918121D+00 -0.037100 -0.085426 Vib (Bot) 2 0.501757D+00 -0.299506 -0.689639 Vib (Bot) 3 0.430938D+00 -0.365585 -0.841791 Vib (V=0) 0.236223D+01 0.373322 0.859606 Vib (V=0) 1 0.154544D+01 0.189052 0.435309 Vib (V=0) 2 0.120835D+01 0.082193 0.189256 Vib (V=0) 3 0.116008D+01 0.064488 0.148490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173807D+08 7.240067 16.670871 Rotational 0.326012D+05 4.513233 10.392103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025002 0.000002756 0.000001045 2 6 -0.000013130 -0.000014854 0.000026770 3 8 -0.000039421 0.000009093 -0.000028392 4 6 0.000013837 0.000026023 0.000005686 5 1 0.000008980 -0.000002793 0.000005547 6 1 0.000005954 0.000012481 0.000016957 7 1 -0.000008443 -0.000007154 -0.000028744 8 1 0.000002563 -0.000000430 0.000009601 9 1 0.000005713 -0.000017316 -0.000008269 10 1 -0.000001055 -0.000007805 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039421 RMS 0.000015487 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000025( 1) 0.000003( 11) 0.000001( 21) 2 C -0.000013( 2) -0.000015( 12) 0.000027( 22) 3 O -0.000039( 3) 0.000009( 13) -0.000028( 23) 4 C 0.000014( 4) 0.000026( 14) 0.000006( 24) 5 H 0.000009( 5) -0.000003( 15) 0.000006( 25) 6 H 0.000006( 6) 0.000012( 16) 0.000017( 26) 7 H -0.000008( 7) -0.000007( 17) -0.000029( 27) 8 H 0.000003( 8) 0.000000( 18) 0.000010( 28) 9 H 0.000006( 9) -0.000017( 19) -0.000008( 29) 10 H -0.000001( 10) -0.000008( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000039421 RMS 0.000015487 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 --- 0.00221 0.01123 0.01681 0.04104 0.04825 Eigenvalues --- 0.05655 0.06820 0.09583 0.10550 0.11312 Eigenvalues --- 0.13012 0.13523 0.16140 0.19457 0.24936 Eigenvalues --- 0.28724 0.45056 0.52892 0.61955 0.74900 Eigenvalues --- 0.76088 0.84154 0.92478 1.09178 Angle between quadratic step and forces= 73.43 degrees. Linear search not attempted -- first point. TrRot= -0.000058 -0.000029 0.000090 -0.000016 -0.000046 -0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.27836 0.00003 0.00000 0.00025 0.00027 -0.27809 Y1 -0.64201 0.00000 0.00000 0.00013 0.00011 -0.64190 Z1 -2.18539 0.00000 0.00000 0.00004 0.00011 -2.18528 X2 -0.43658 -0.00001 0.00000 -0.00041 -0.00052 -0.43710 Y2 -0.63623 -0.00001 0.00000 -0.00021 -0.00023 -0.63646 Z2 0.58820 0.00003 0.00000 0.00004 0.00011 0.58831 X3 1.96324 -0.00004 0.00000 -0.00020 -0.00025 1.96299 Y3 -0.76006 0.00001 0.00000 0.00000 -0.00009 -0.76015 Z3 -0.66970 -0.00003 0.00000 0.00037 0.00055 -0.66915 X4 -0.97340 0.00001 0.00000 0.00000 -0.00010 -0.97350 Y4 1.73060 0.00003 0.00000 -0.00001 -0.00001 1.73059 Z4 2.08151 0.00001 0.00000 -0.00009 -0.00005 2.08146 X5 -0.72368 0.00001 0.00000 0.00066 0.00068 -0.72300 Y5 -2.35310 0.00000 0.00000 0.00019 0.00018 -2.35292 Z5 -3.24480 0.00001 0.00000 -0.00022 -0.00016 -3.24496 X6 -0.55108 0.00001 0.00000 0.00032 0.00045 -0.55063 Y6 1.12052 0.00001 0.00000 0.00037 0.00035 1.12087 Z6 -3.21964 0.00002 0.00000 0.00042 0.00048 -3.21916 X7 -0.97381 -0.00001 0.00000 -0.00073 -0.00093 -0.97474 Y7 -2.40581 -0.00001 0.00000 -0.00039 -0.00039 -2.40620 Z7 1.50759 -0.00003 0.00000 -0.00055 -0.00051 1.50708 X8 -2.99187 0.00000 0.00000 0.00032 0.00020 -2.99167 Y8 1.87229 0.00000 0.00000 -0.00016 -0.00010 1.87219 Z8 2.52991 0.00001 0.00000 0.00135 0.00130 2.53122 X9 -0.41353 0.00001 0.00000 -0.00092 -0.00092 -0.41445 Y9 3.41091 -0.00002 0.00000 -0.00040 -0.00042 3.41049 Z9 1.01258 -0.00001 0.00000 -0.00115 -0.00107 1.01150 X10 0.07812 0.00000 0.00000 0.00129 0.00111 0.07923 Y10 1.72159 -0.00001 0.00000 0.00062 0.00059 1.72218 Z10 3.86607 0.00000 0.00000 -0.00086 -0.00077 3.86530 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-3.823247D-08 Optimization completed. -- Stationary point found. 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ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 10 minutes 29.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 17:23:19 2010.