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= 988. 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; -------------------- Acetone(CH3C(=O)CH3) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.00013 0.18535 O 0.00001 -0.00001 1.40108 C 1.29299 0.00025 -0.61479 H 1.33772 0.87662 -1.27374 H 2.14862 0.00789 0.06322 H 1.34451 -0.88512 -1.26119 C -1.293 -0.00019 -0.61477 H -2.14862 -0.00787 0.06325 H -1.34443 0.88534 -1.26097 H -1.33784 -0.8764 -1.27392 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 0.000002 -0.000134 0.185348 2 8 0 0.000011 -0.000007 1.401083 3 6 0 1.292989 0.000252 -0.614793 4 1 0 1.337722 0.876619 -1.273742 5 1 0 2.148615 0.007895 0.063216 6 1 0 1.344510 -0.885121 -1.261194 7 6 0 -1.292998 -0.000186 -0.614773 8 1 0 -2.148615 -0.007871 0.063250 9 1 0 -1.344430 0.885342 -1.260971 10 1 0 -1.337843 -0.876395 -1.273920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215736 0.000000 3 C 1.520540 2.394901 0.000000 4 H 2.164979 3.116510 1.097376 0.000000 5 H 2.152097 2.531097 1.091720 1.788767 0.000000 6 H 2.164114 3.111081 1.097439 1.761797 1.788330 7 C 1.520540 2.394901 2.585987 2.850214 3.507769 8 H 2.152097 2.531098 3.507769 3.837240 4.297259 9 H 2.164117 3.110932 2.856030 2.682196 3.837284 10 H 2.164977 3.116658 2.850304 3.198704 3.837355 6 7 8 9 10 6 H 0.000000 7 C 2.856120 0.000000 8 H 3.837401 1.091720 0.000000 9 H 3.219462 1.097442 1.788324 0.000000 10 H 2.682398 1.097373 1.788773 1.761797 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 0.000000 0.185348 -0.000129 2 8 0 0.000000 1.401083 0.000033 3 6 0 -1.292993 -0.614783 0.000153 4 1 0 -1.337787 -1.273756 0.876499 5 1 0 -2.148615 0.063233 0.007762 6 1 0 -1.344465 -1.261158 -0.885241 7 6 0 1.292994 -0.614783 -0.000123 8 1 0 2.148616 0.063233 -0.007734 9 1 0 1.344364 -1.261007 0.885390 10 1 0 1.337888 -1.273906 -0.876348 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0912198 8.4499742 4.8766229 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.350256762666 -0.000243588027 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.350256762666 -0.000243588027 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.350256762666 -0.000243588027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.350256762666 -0.000243588027 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 2.647664060938 0.000062192970 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 0.000000000000 2.647664060938 0.000062192970 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 0.000000000000 2.647664060938 0.000062192970 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 2.647664060938 0.000062192970 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.443403555447 -1.161771294853 0.000289505680 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 -2.443403555447 -1.161771294853 0.000289505680 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 -2.443403555447 -1.161771294853 0.000289505680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.443403555447 -1.161771294853 0.000289505680 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.528051009115 -2.407049888552 1.656342619747 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 -2.528051009115 -2.407049888552 1.656342619747 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -4.060294567350 0.119493949365 0.014668490519 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 -4.060294567350 0.119493949365 0.014668490519 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.540670939021 -2.383243765840 -1.672862322538 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 -2.540670939021 -2.383243765840 -1.672862322538 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.443403649604 -1.161771304689 -0.000232353856 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 2.443403649604 -1.161771304689 -0.000232353856 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 2.443403649604 -1.161771304689 -0.000232353856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.443403649604 -1.161771304689 -0.000232353856 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.060296026285 0.119492376196 -0.014615845428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.060296026285 0.119492376196 -0.014615845428 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.540480033219 -2.382957218247 1.673145295199 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 2.540480033219 -2.382957218247 1.673145295199 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.528241555042 -2.407332919175 -1.656057164045 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 2.528241555042 -2.407332919175 -1.656057164045 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 118.9654125656 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= 4192172. 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) = -193.155694516 A.U. after 14 cycles Convg = 0.2896D-08 -V/T = 2.0095 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. 11 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 33.90 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 -- -19.13580 -10.27765 -10.19078 -10.19077 -1.03556 Alpha occ. eigenvalues -- -0.76695 -0.70972 -0.53080 -0.45785 -0.45755 Alpha occ. eigenvalues -- -0.44773 -0.40397 -0.39298 -0.37854 -0.34695 Alpha occ. eigenvalues -- -0.24418 Alpha virt. eigenvalues -- -0.01117 0.08790 0.13746 0.14817 0.16102 Alpha virt. eigenvalues -- 0.17077 0.18039 0.19818 0.29022 0.32348 Alpha virt. eigenvalues -- 0.49217 0.53668 0.56473 0.57372 0.57618 Alpha virt. eigenvalues -- 0.69199 0.70137 0.70718 0.77096 0.78458 Alpha virt. eigenvalues -- 0.83309 0.87470 0.88532 0.89832 0.92026 Alpha virt. eigenvalues -- 0.93798 0.96029 1.01830 1.10019 1.17885 Alpha virt. eigenvalues -- 1.40535 1.42009 1.42773 1.56253 1.76497 Alpha virt. eigenvalues -- 1.77734 1.79038 1.80496 1.90978 1.93376 Alpha virt. eigenvalues -- 2.02736 2.07318 2.11785 2.19824 2.20716 Alpha virt. eigenvalues -- 2.36085 2.40879 2.48342 2.59693 2.69168 Alpha virt. eigenvalues -- 2.95613 2.97623 3.94548 4.08808 4.27031 Alpha virt. eigenvalues -- 4.44326 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13580 -10.27765 -10.19078 -10.19077 -1.03556 1 1 C 1S -0.00001 0.99293 0.00000 -0.00202 -0.12042 2 2S 0.00040 0.04871 0.00000 -0.00037 0.23282 3 2PX 0.00000 0.00000 -0.00027 0.00000 0.00000 4 2PY -0.00003 0.00077 0.00000 0.00003 0.18000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 3S -0.00273 -0.01026 0.00001 0.00541 0.08436 7 3PX 0.00000 0.00000 0.00471 -0.00001 0.00000 8 3PY -0.00403 0.00475 0.00000 -0.00126 -0.04360 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00930 0.00000 -0.00049 -0.01909 11 4YY -0.00092 -0.00819 0.00000 -0.00031 0.02218 12 4ZZ -0.00005 -0.00945 0.00000 -0.00019 -0.01989 13 4XY 0.00000 0.00000 0.00022 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 O 1S 0.99272 -0.00010 0.00000 -0.00003 -0.19343 17 2S 0.02555 0.00057 0.00000 -0.00016 0.41889 18 2PX 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-0.00001 0.00000 0.00000 0.00000 53 2S 0.00000 0.00010 0.00000 0.00010 0.00000 54 2PX 0.00000 0.00015 0.00000 0.00037 0.00000 55 2PY 0.00000 -0.00003 0.00000 0.00002 0.00000 56 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 57 3S 0.00004 0.00248 0.00006 0.00212 0.00004 58 3PX 0.00004 0.00186 0.00013 0.00317 0.00003 59 3PY -0.00007 -0.00039 0.00001 0.00027 -0.00007 60 3PZ -0.00017 -0.00036 0.00000 0.00000 -0.00017 61 4XX 0.00000 -0.00002 0.00000 -0.00001 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00012 0.00000 -0.00018 0.00000 69 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 70 2S 0.00004 0.00096 0.00000 -0.00013 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00045 0.00000 -0.00012 0.00005 51 52 53 54 55 51 2S 0.13283 52 7 C 1S -0.00001 2.05158 53 2S 0.00010 -0.01172 0.29964 54 2PX 0.00015 0.00000 0.00000 0.39706 55 2PY -0.00003 0.00000 0.00000 0.00000 0.40997 56 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 57 3S 0.00245 -0.03679 0.25433 0.00000 0.00000 58 3PX 0.00182 0.00000 0.00000 0.11628 0.00000 59 3PY -0.00040 0.00000 0.00000 0.00000 0.11778 60 3PZ -0.00037 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00002 -0.00136 -0.00221 0.00000 0.00000 62 4YY 0.00000 -0.00146 -0.00048 0.00000 0.00000 63 4ZZ 0.00000 -0.00151 0.00046 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 -0.00178 0.02902 0.05980 0.03828 68 2S -0.00013 -0.00042 0.00965 0.03750 0.01831 69 9 H 1S 0.00000 -0.00166 0.02699 0.00018 0.03322 70 2S -0.00042 -0.00045 0.00949 0.00018 0.02057 71 10 H 1S 0.00004 -0.00166 0.02700 0.00014 0.03458 72 2S 0.00096 -0.00045 0.00946 0.00014 0.02143 56 57 58 59 60 56 2PZ 0.39894 57 3S 0.00000 0.43733 58 3PX 0.00000 0.00000 0.11377 59 3PY 0.00000 0.00000 0.00000 0.10916 60 3PZ 0.10634 0.00000 0.00000 0.00000 0.08766 61 4XX 0.00000 -0.00077 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00113 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00026 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.03732 0.04204 0.02450 0.00000 68 2S 0.00000 -0.01105 0.04358 0.01558 0.00000 69 9 H 1S 0.06268 0.03073 0.00008 0.02333 0.04132 70 2S 0.03874 -0.00657 0.00025 0.02347 0.03958 71 10 H 1S 0.06140 0.03079 0.00006 0.02418 0.04042 72 2S 0.03798 -0.00665 0.00021 0.02432 0.03869 61 62 63 64 65 61 4XX 0.00125 62 4YY -0.00002 0.00040 63 4ZZ -0.00024 0.00011 0.00105 64 4XY 0.00000 0.00000 0.00000 0.00120 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00221 0.00022 -0.00076 0.00374 0.00000 68 2S 0.00227 0.00028 -0.00174 0.00072 0.00000 69 9 H 1S -0.00092 0.00032 0.00265 0.00000 0.00000 70 2S -0.00221 0.00054 0.00249 0.00000 0.00000 71 10 H 1S -0.00092 0.00041 0.00251 0.00000 0.00000 72 2S -0.00221 0.00065 0.00237 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00148 67 8 H 1S 0.00000 0.20926 68 2S 0.00000 0.09503 0.12144 69 9 H 1S 0.00348 -0.00039 -0.00465 0.20945 70 2S 0.00075 -0.00578 -0.01080 0.10314 0.13281 71 10 H 1S 0.00354 -0.00039 -0.00467 -0.00035 -0.00590 72 2S 0.00076 -0.00579 -0.01085 -0.00590 -0.01578 71 72 71 10 H 1S 0.20948 72 2S 0.10325 0.13318 Gross orbital populations: 1 1 1 C 1S 1.99211 2 2S 0.73366 3 2PX 0.73876 4 2PY 0.74098 5 2PZ 0.45608 6 3S 0.40215 7 3PX 0.12653 8 3PY 0.04307 9 3PZ 0.27098 10 4XX -0.00429 11 4YY 0.01263 12 4ZZ -0.02643 13 4XY 0.04084 14 4XZ 0.00369 15 4YZ 0.01647 16 2 O 1S 1.99255 17 2S 0.91189 18 2PX 1.15129 19 2PY 0.93084 20 2PZ 0.78256 21 3S 1.02696 22 3PX 0.67850 23 3PY 0.42721 24 3PZ 0.52788 25 4XX -0.01468 26 4YY 0.00077 27 4ZZ -0.00738 28 4XY 0.00704 29 4XZ 0.00003 30 4YZ 0.01091 31 3 C 1S 1.99189 32 2S 0.67848 33 2PX 0.70675 34 2PY 0.72624 35 2PZ 0.71232 36 3S 0.65230 37 3PX 0.31602 38 3PY 0.35718 39 3PZ 0.35795 40 4XX 0.00072 41 4YY 0.00001 42 4ZZ 0.00532 43 4XY 0.00949 44 4XZ 0.00102 45 4YZ 0.01039 46 4 H 1S 0.52021 47 2S 0.31374 48 5 H 1S 0.52154 49 2S 0.29807 50 6 H 1S 0.52012 51 2S 0.31346 52 7 C 1S 1.99189 53 2S 0.67848 54 2PX 0.70675 55 2PY 0.72624 56 2PZ 0.71232 57 3S 0.65230 58 3PX 0.31602 59 3PY 0.35718 60 3PZ 0.35795 61 4XX 0.00072 62 4YY 0.00001 63 4ZZ 0.00532 64 4XY 0.00949 65 4XZ 0.00102 66 4YZ 0.01039 67 8 H 1S 0.52154 68 2S 0.29807 69 9 H 1S 0.52011 70 2S 0.31345 71 10 H 1S 0.52022 72 2S 0.31375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427467 0.615798 0.311133 -0.020286 -0.018721 -0.020137 2 O 0.615798 7.963151 -0.085032 0.001503 0.005776 0.001452 3 C 0.311133 -0.085032 5.386372 0.349149 0.349286 0.349207 4 H -0.020286 0.001503 0.349149 0.549129 -0.021701 -0.027932 5 H -0.018721 0.005776 0.349286 -0.021701 0.520756 -0.021609 6 H -0.020137 0.001452 0.349207 -0.027932 -0.021609 0.548577 7 C 0.311133 -0.085032 -0.147417 0.003615 0.006250 0.003515 8 H -0.018721 0.005776 0.006250 -0.000121 -0.000185 -0.000128 9 H -0.020142 0.001449 0.003513 0.001051 -0.000128 -0.000419 10 H -0.020280 0.001506 0.003616 -0.000456 -0.000122 0.001051 7 8 9 10 1 C 0.311133 -0.018721 -0.020142 -0.020280 2 O -0.085032 0.005776 0.001449 0.001506 3 C -0.147417 0.006250 0.003513 0.003616 4 H 0.003615 -0.000121 0.001051 -0.000456 5 H 0.006250 -0.000185 -0.000128 -0.000122 6 H 0.003515 -0.000128 -0.000419 0.001051 7 C 5.386371 0.349286 0.349232 0.349124 8 H 0.349286 0.520756 -0.021610 -0.021700 9 H 0.349232 -0.021610 0.548548 -0.027932 10 H 0.349124 -0.021700 -0.027932 0.549159 Mulliken atomic charges: 1 1 C 0.452756 2 O -0.426345 3 C -0.526077 4 H 0.166050 5 H 0.180398 6 H 0.166423 7 C -0.526077 8 H 0.180398 9 H 0.166438 10 H 0.166035 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.452756 2 O -0.426345 3 C -0.013206 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.013206 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.778931 2 O -0.633611 3 C -0.103689 4 H 0.012009 5 H 0.006833 6 H 0.012188 7 C -0.103689 8 H 0.006833 9 H 0.012195 10 H 0.012001 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.778931 2 O -0.633611 3 C -0.072660 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.072660 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8162 Z= 0.0000 Tot= 2.8162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4915 YY= -28.2025 ZZ= -23.8869 XY= 0.0000 XZ= 0.0051 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7021 YY= -3.0089 ZZ= 1.3067 XY= 0.0000 XZ= 0.0051 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5900 ZZZ= 0.0006 XYY= 0.0000 XXY= 2.3761 XXZ= 0.0004 XZZ= 0.0000 YZZ= 0.3947 YYZ= 0.0000 XYZ= -0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.4128 YYYY= -147.9176 ZZZZ= -35.2340 XXXY= 0.0000 XXXZ= -0.0329 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 0.0557 ZZZY= -0.0005 XXYY= -57.0547 XXZZ= -39.4009 YYZZ= -26.5218 XXYZ= -0.0002 YYXZ= -0.0068 ZZXY= 0.0000 N-N= 1.189654125656D+02 E-N=-6.879076853031D+02 KE= 1.913452068880D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13580 29.02780 2 (A)--O -10.27765 15.88585 3 (A)--O -10.19078 15.88157 4 (A)--O -10.19077 15.87981 5 (A)--O -1.03556 2.65069 6 (A)--O -0.76695 1.48314 7 (A)--O -0.70972 1.35806 8 (A)--O -0.53080 1.69704 9 (A)--O -0.45785 1.00669 10 (A)--O -0.45755 1.27221 11 (A)--O -0.44773 1.52951 12 (A)--O -0.40397 1.01315 13 (A)--O -0.39298 1.70891 14 (A)--O -0.37854 1.20938 15 (A)--O -0.34695 1.77919 16 (A)--O -0.24418 2.28960 17 (A)--V -0.01117 1.87220 18 (A)--V 0.08790 0.92397 19 (A)--V 0.13746 0.90497 20 (A)--V 0.14817 1.09211 21 (A)--V 0.16102 1.02491 22 (A)--V 0.17077 0.92719 23 (A)--V 0.18039 0.99427 24 (A)--V 0.19818 1.79452 25 (A)--V 0.29022 1.60262 26 (A)--V 0.32348 1.64786 27 (A)--V 0.49217 1.94920 28 (A)--V 0.53668 1.91634 29 (A)--V 0.56473 1.68040 30 (A)--V 0.57372 2.42816 31 (A)--V 0.57618 1.94066 32 (A)--V 0.69199 3.37164 33 (A)--V 0.70137 1.94914 34 (A)--V 0.70718 2.23211 35 (A)--V 0.77096 2.25038 36 (A)--V 0.78458 2.34959 37 (A)--V 0.83309 2.62376 38 (A)--V 0.87470 2.42006 39 (A)--V 0.88532 2.51202 40 (A)--V 0.89832 2.36796 41 (A)--V 0.92026 2.66228 42 (A)--V 0.93798 2.63163 43 (A)--V 0.96029 2.68776 44 (A)--V 1.01830 3.38984 45 (A)--V 1.10019 3.08382 46 (A)--V 1.17885 2.06352 47 (A)--V 1.40535 2.57009 48 (A)--V 1.42009 2.47555 49 (A)--V 1.42773 2.61605 50 (A)--V 1.56253 2.92622 51 (A)--V 1.76497 2.99927 52 (A)--V 1.77734 3.34428 53 (A)--V 1.79038 2.83136 54 (A)--V 1.80496 3.00854 55 (A)--V 1.90978 3.10349 56 (A)--V 1.93376 3.17898 57 (A)--V 2.02736 3.39896 58 (A)--V 2.07318 3.33218 59 (A)--V 2.11785 3.61298 60 (A)--V 2.19824 3.55916 61 (A)--V 2.20716 3.57989 62 (A)--V 2.36085 3.84004 63 (A)--V 2.40879 3.74204 64 (A)--V 2.48342 4.19207 65 (A)--V 2.59693 3.83580 66 (A)--V 2.69168 4.57841 67 (A)--V 2.95613 5.08199 68 (A)--V 2.97623 4.48519 69 (A)--V 3.94548 10.47447 70 (A)--V 4.08808 10.35388 71 (A)--V 4.27031 10.30548 72 (A)--V 4.44326 10.31489 Total kinetic energy from orbitals= 1.913452068880D+02 Exact polarizability: 36.155 0.000 38.679 0.004 0.001 26.856 Approx polarizability: 42.391 0.000 61.429 0.010 0.002 37.337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000036 0.000049096 0.000136496 2 8 -0.000000037 -0.000016118 -0.000094554 3 6 -0.000000034 -0.000017040 -0.000082922 4 1 0.000004977 0.000002827 0.000023900 5 1 0.000005443 0.000000021 0.000019300 6 1 0.000010711 -0.000000451 0.000018722 7 6 -0.000000025 -0.000013549 -0.000082845 8 1 -0.000005465 -0.000001396 0.000019230 9 1 -0.000005084 -0.000000053 0.000022414 10 1 -0.000010521 -0.000003337 0.000020259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136496 RMS 0.000039744 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000049( 11) 0.000136( 21) 2 O 0.000000( 2) -0.000016( 12) -0.000095( 22) 3 C 0.000000( 3) -0.000017( 13) -0.000083( 23) 4 H 0.000005( 4) 0.000003( 14) 0.000024( 24) 5 H 0.000005( 5) 0.000000( 15) 0.000019( 25) 6 H 0.000011( 6) 0.000000( 16) 0.000019( 26) 7 C 0.000000( 7) -0.000014( 17) -0.000083( 27) 8 H -0.000005( 8) -0.000001( 18) 0.000019( 28) 9 H -0.000005( 9) 0.000000( 19) 0.000022( 29) 10 H -0.000011( 10) -0.000003( 20) 0.000020( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000136496 RMS 0.000039744 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 118.9654125656 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 118.9654125687 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= 4192122. SCF Done: E(RB+HF-LYP) = -193.155759072 A.U. after 8 cycles Convg = 0.6139D-08 -V/T = 2.0095 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13581 -10.27765 -10.19411 -10.18747 -1.03557 Alpha occ. eigenvalues -- -0.76709 -0.70962 -0.53084 -0.45802 -0.45767 Alpha occ. eigenvalues -- -0.44777 -0.40387 -0.39314 -0.37821 -0.34690 Alpha occ. eigenvalues -- -0.24419 Alpha virt. eigenvalues -- -0.01118 0.08760 0.13664 0.14859 0.15992 Alpha virt. eigenvalues -- 0.17187 0.18103 0.19808 0.29031 0.32347 Alpha virt. eigenvalues -- 0.49214 0.53648 0.56486 0.57183 0.57807 Alpha virt. eigenvalues -- 0.69193 0.70143 0.70721 0.77090 0.78466 Alpha virt. eigenvalues -- 0.83286 0.87467 0.88553 0.89793 0.92004 Alpha virt. eigenvalues -- 0.93814 0.96078 1.01830 1.10019 1.17884 Alpha virt. eigenvalues -- 1.40528 1.42011 1.42779 1.56253 1.76493 Alpha virt. eigenvalues -- 1.77733 1.79037 1.80495 1.90980 1.93376 Alpha virt. eigenvalues -- 2.02736 2.07316 2.11776 2.19829 2.20715 Alpha virt. eigenvalues -- 2.36084 2.40882 2.48343 2.59692 2.69169 Alpha virt. eigenvalues -- 2.95612 2.97623 3.94547 4.08804 4.27031 Alpha virt. eigenvalues -- 4.44328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427805 0.615788 0.316557 -0.020785 -0.019053 -0.020619 2 O 0.615788 7.963155 -0.084597 0.001513 0.005439 0.001461 3 C 0.316557 -0.084597 5.377202 0.349599 0.351744 0.349654 4 H -0.020785 0.001513 0.349599 0.547310 -0.021152 -0.027857 5 H -0.019053 0.005439 0.351744 -0.021152 0.509982 -0.021054 6 H -0.020619 0.001461 0.349654 -0.027857 -0.021054 0.546679 7 C 0.305327 -0.085490 -0.147415 0.003530 0.006197 0.003429 8 H -0.018347 0.006126 0.006303 -0.000122 -0.000185 -0.000129 9 H -0.019650 0.001439 0.003602 0.001050 -0.000126 -0.000419 10 H -0.019771 0.001495 0.003704 -0.000456 -0.000121 0.001053 7 8 9 10 1 C 0.305327 -0.018347 -0.019650 -0.019771 2 O -0.085490 0.006126 0.001439 0.001495 3 C -0.147415 0.006303 0.003602 0.003704 4 H 0.003530 -0.000122 0.001050 -0.000456 5 H 0.006197 -0.000185 -0.000126 -0.000121 6 H 0.003429 -0.000129 -0.000419 0.001053 7 C 5.396210 0.346575 0.348760 0.348647 8 H 0.346575 0.531799 -0.022168 -0.022252 9 H 0.348760 -0.022168 0.550445 -0.028010 10 H 0.348647 -0.022252 -0.028010 0.550981 Mulliken atomic charges: 1 1 C 0.452747 2 O -0.426329 3 C -0.526353 4 H 0.167371 5 H 0.188328 6 H 0.167802 7 C -0.525770 8 H 0.172399 9 H 0.165075 10 H 0.164730 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.452747 2 O -0.426329 3 C -0.002852 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.023566 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779020 2 O -0.633632 3 C -0.106005 4 H 0.014102 5 H 0.013759 6 H 0.014330 7 C -0.101506 8 H -0.000144 9 H 0.010112 10 H 0.009966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779020 2 O -0.633632 3 C -0.063815 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.081573 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1737 Y= -2.8163 Z= -0.0001 Tot= 2.8216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4927 YY= -28.2024 ZZ= -23.8870 XY= 0.0450 XZ= 0.0051 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7013 YY= -3.0084 ZZ= 1.3071 XY= 0.0450 XZ= 0.0051 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0491 YYY= -1.5899 ZZZ= -0.0001 XYY= -0.1931 XXY= 2.3756 XXZ= 0.0014 XZZ= -0.0976 YZZ= 0.3946 YYZ= -0.0002 XYZ= -0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.4281 YYYY= -147.9174 ZZZZ= -35.2341 XXXY= 0.2686 XXXZ= -0.0328 YYYX= 0.1457 YYYZ= 0.0007 ZZZX= 0.0557 ZZZY= 0.0007 XXYY= -57.0558 XXZZ= -39.4016 YYZZ= -26.5218 XXYZ= 0.0015 YYXZ= -0.0068 ZZXY= 0.0665 N-N= 1.189654125687D+02 E-N=-6.879075913249D+02 KE= 1.913452166622D+02 Exact polarizability: 36.161 0.051 38.680 0.004 0.000 26.855 Approx polarizability: 42.401 0.060 61.434 0.010 0.002 37.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109396 0.000144511 0.000048298 2 8 0.001152278 -0.000095008 -0.000017293 3 6 0.000550358 0.000176122 -0.000014336 4 1 -0.000098753 0.000029612 -0.000009189 5 1 0.000096379 -0.000127203 -0.000001899 6 1 -0.000104907 0.000026183 0.000011640 7 6 0.000551035 -0.000358131 -0.000010465 8 1 0.000130764 0.000176476 -0.000003392 9 1 -0.000086715 0.000013978 0.000015403 10 1 -0.000081044 0.000013460 -0.000018769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109396 RMS 0.000472133 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 118.9654125656 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 118.9654125624 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= 4192122. SCF Done: E(RB+HF-LYP) = -193.155759073 A.U. after 8 cycles Convg = 0.6138D-08 -V/T = 2.0095 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13581 -10.27765 -10.19411 -10.18747 -1.03557 Alpha occ. eigenvalues -- -0.76709 -0.70962 -0.53084 -0.45802 -0.45767 Alpha occ. eigenvalues -- -0.44777 -0.40387 -0.39314 -0.37821 -0.34690 Alpha occ. eigenvalues -- -0.24419 Alpha virt. eigenvalues -- -0.01118 0.08760 0.13664 0.14859 0.15992 Alpha virt. eigenvalues -- 0.17187 0.18103 0.19808 0.29031 0.32347 Alpha virt. eigenvalues -- 0.49214 0.53648 0.56486 0.57183 0.57807 Alpha virt. eigenvalues -- 0.69193 0.70143 0.70721 0.77090 0.78466 Alpha virt. eigenvalues -- 0.83286 0.87467 0.88553 0.89793 0.92004 Alpha virt. eigenvalues -- 0.93814 0.96078 1.01830 1.10019 1.17884 Alpha virt. eigenvalues -- 1.40528 1.42011 1.42779 1.56253 1.76493 Alpha virt. eigenvalues -- 1.77733 1.79037 1.80495 1.90980 1.93376 Alpha virt. eigenvalues -- 2.02736 2.07316 2.11776 2.19829 2.20715 Alpha virt. eigenvalues -- 2.36084 2.40882 2.48343 2.59692 2.69169 Alpha virt. eigenvalues -- 2.95612 2.97623 3.94547 4.08804 4.27031 Alpha virt. eigenvalues -- 4.44328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427805 0.615788 0.305327 -0.019777 -0.018347 -0.019644 2 O 0.615788 7.963155 -0.085490 0.001492 0.006126 0.001442 3 C 0.305327 -0.085490 5.396210 0.348673 0.346575 0.348734 4 H -0.019777 0.001492 0.348673 0.550950 -0.022253 -0.028010 5 H -0.018347 0.006126 0.346575 -0.022253 0.531799 -0.022167 6 H -0.019644 0.001442 0.348734 -0.028010 -0.022167 0.550476 7 C 0.316557 -0.084597 -0.147415 0.003703 0.006303 0.003604 8 H -0.019053 0.005439 0.006197 -0.000121 -0.000185 -0.000126 9 H -0.020624 0.001458 0.003427 0.001053 -0.000129 -0.000419 10 H -0.020779 0.001516 0.003532 -0.000456 -0.000123 0.001050 7 8 9 10 1 C 0.316557 -0.019053 -0.020624 -0.020779 2 O -0.084597 0.005439 0.001458 0.001516 3 C -0.147415 0.006197 0.003427 0.003532 4 H 0.003703 -0.000121 0.001053 -0.000456 5 H 0.006303 -0.000185 -0.000129 -0.000123 6 H 0.003604 -0.000126 -0.000419 0.001050 7 C 5.377201 0.351744 0.349678 0.349574 8 H 0.351744 0.509983 -0.021055 -0.021151 9 H 0.349678 -0.021055 0.546651 -0.027858 10 H 0.349574 -0.021151 -0.027858 0.547338 Mulliken atomic charges: 1 1 C 0.452747 2 O -0.426329 3 C -0.525770 4 H 0.164745 5 H 0.172399 6 H 0.165060 7 C -0.526353 8 H 0.188328 9 H 0.167816 10 H 0.167357 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.452747 2 O -0.426329 3 C -0.023566 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.002852 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779020 2 O -0.633632 3 C -0.101507 4 H 0.009974 5 H -0.000144 6 H 0.010104 7 C -0.106005 8 H 0.013759 9 H 0.014336 10 H 0.014095 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779020 2 O -0.633632 3 C -0.081573 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.063815 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1737 Y= -2.8163 Z= 0.0000 Tot= 2.8216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4927 YY= -28.2024 ZZ= -23.8870 XY= -0.0450 XZ= 0.0051 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7013 YY= -3.0084 ZZ= 1.3071 XY= -0.0450 XZ= 0.0051 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0491 YYY= -1.5899 ZZZ= 0.0013 XYY= 0.1931 XXY= 2.3756 XXZ= -0.0006 XZZ= 0.0976 YZZ= 0.3946 YYZ= 0.0002 XYZ= -0.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.4281 YYYY= -147.9174 ZZZZ= -35.2341 XXXY= -0.2686 XXXZ= -0.0328 YYYX= -0.1457 YYYZ= -0.0003 ZZZX= 0.0557 ZZZY= -0.0018 XXYY= -57.0558 XXZZ= -39.4016 YYZZ= -26.5218 XXYZ= -0.0018 YYXZ= -0.0068 ZZXY= -0.0665 N-N= 1.189654125624D+02 E-N=-6.879075913260D+02 KE= 1.913452166630D+02 Exact polarizability: 36.161 -0.051 38.680 0.004 0.001 26.855 Approx polarizability: 42.401 -0.060 61.434 0.010 0.003 37.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002109319 0.000144511 0.000049895 2 8 -0.001152203 -0.000095009 -0.000014947 3 6 -0.000550976 -0.000358210 -0.000019769 4 1 0.000086566 0.000017140 0.000018196 5 1 -0.000130740 0.000176546 0.000002035 6 1 0.000081110 0.000010248 -0.000015972 7 6 -0.000550298 0.000176197 -0.000016612 8 1 -0.000096356 -0.000127273 0.000000507 9 1 0.000099256 0.000029838 -0.000012077 10 1 0.000104322 0.000026010 0.000008744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109319 RMS 0.000472129 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 118.9654125656 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 118.9654125656 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= 4192122. SCF Done: E(RB+HF-LYP) = -193.157857296 A.U. after 9 cycles Convg = 0.4642D-08 -V/T = 2.0095 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13634 -10.27777 -10.18900 -10.18899 -1.03633 Alpha occ. eigenvalues -- -0.76558 -0.70813 -0.52995 -0.45650 -0.45644 Alpha occ. eigenvalues -- -0.44753 -0.40173 -0.39263 -0.37745 -0.34717 Alpha occ. eigenvalues -- -0.24469 Alpha virt. eigenvalues -- -0.01102 0.09101 0.13799 0.15100 0.16434 Alpha virt. eigenvalues -- 0.17410 0.18114 0.19996 0.29185 0.32282 Alpha virt. eigenvalues -- 0.49431 0.53711 0.56594 0.57526 0.57862 Alpha virt. eigenvalues -- 0.69131 0.70205 0.70774 0.77268 0.78569 Alpha virt. eigenvalues -- 0.83549 0.87200 0.88837 0.89979 0.92111 Alpha virt. eigenvalues -- 0.94018 0.96229 1.01660 1.09804 1.17962 Alpha virt. eigenvalues -- 1.40622 1.42208 1.42763 1.56172 1.76513 Alpha virt. eigenvalues -- 1.77786 1.78952 1.80580 1.90957 1.93454 Alpha virt. eigenvalues -- 2.02781 2.07408 2.11923 2.19973 2.20900 Alpha virt. eigenvalues -- 2.36173 2.40994 2.48432 2.59617 2.69235 Alpha virt. eigenvalues -- 2.95425 2.97615 3.94413 4.08898 4.27210 Alpha virt. eigenvalues -- 4.44406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.426040 0.613676 0.314579 -0.020164 -0.019356 -0.020020 2 O 0.613676 7.974920 -0.085208 0.001524 0.005699 0.001474 3 C 0.314579 -0.085208 5.378551 0.350531 0.348486 0.350558 4 H -0.020164 0.001524 0.350531 0.541453 -0.021856 -0.026857 5 H -0.019356 0.005699 0.348486 -0.021856 0.527795 -0.021772 6 H -0.020020 0.001474 0.350558 -0.026857 -0.021772 0.541040 7 C 0.314579 -0.085208 -0.144598 0.003367 0.006279 0.003269 8 H -0.019356 0.005699 0.006279 -0.000120 -0.000188 -0.000127 9 H -0.020026 0.001471 0.003268 0.001024 -0.000126 -0.000396 10 H -0.020159 0.001527 0.003368 -0.000431 -0.000121 0.001023 7 8 9 10 1 C 0.314579 -0.019356 -0.020026 -0.020159 2 O -0.085208 0.005699 0.001471 0.001527 3 C -0.144598 0.006279 0.003268 0.003368 4 H 0.003367 -0.000120 0.001024 -0.000431 5 H 0.006279 -0.000188 -0.000126 -0.000121 6 H 0.003269 -0.000127 -0.000396 0.001023 7 C 5.378551 0.348486 0.350582 0.350507 8 H 0.348486 0.527795 -0.021773 -0.021855 9 H 0.350582 -0.021773 0.541012 -0.026857 10 H 0.350507 -0.021855 -0.026857 0.541481 Mulliken atomic charges: 1 1 C 0.450207 2 O -0.435574 3 C -0.525814 4 H 0.171530 5 H 0.175160 6 H 0.171807 7 C -0.525814 8 H 0.175160 9 H 0.171821 10 H 0.171517 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450207 2 O -0.435574 3 C -0.007317 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.007317 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.783772 2 O -0.646075 3 C -0.106619 4 H 0.017250 5 H 0.003162 6 H 0.017358 7 C -0.106618 8 H 0.003162 9 H 0.017364 10 H 0.017243 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.783772 2 O -0.646075 3 C -0.068849 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.068849 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.4924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.0018 Z= -0.0001 Tot= 3.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4877 YY= -28.1539 ZZ= -23.8305 XY= 0.0000 XZ= 0.0055 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6697 YY= -2.9966 ZZ= 1.3269 XY= 0.0000 XZ= 0.0055 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1996 ZZZ= 0.0006 XYY= 0.0000 XXY= 2.0465 XXZ= 0.0004 XZZ= 0.0000 YZZ= 0.2320 YYZ= 0.0000 XYZ= -0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.6983 YYYY= -147.7551 ZZZZ= -35.0462 XXXY= 0.0000 XXXZ= -0.0292 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0570 ZZZY= -0.0005 XXYY= -56.7226 XXZZ= -39.2729 YYZZ= -26.3484 XXYZ= -0.0001 YYXZ= -0.0083 ZZXY= 0.0000 N-N= 1.189654125656D+02 E-N=-6.879352595615D+02 KE= 1.913460205006D+02 Exact polarizability: 36.207 0.000 38.616 0.003 0.001 26.755 Approx polarizability: 42.464 0.000 61.227 0.010 0.002 37.213 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000039 -0.001975695 0.000049216 2 8 0.000000037 0.001834274 -0.000016021 3 6 0.000348093 0.000102604 -0.000013835 4 1 0.000001273 -0.000019894 -0.000173095 5 1 -0.000090617 0.000017655 0.000000565 6 1 -0.000002169 -0.000029683 0.000172557 7 6 -0.000348032 0.000102677 -0.000017082 8 1 0.000090641 0.000017585 -0.000001938 9 1 -0.000003467 -0.000026065 -0.000173006 10 1 0.000004280 -0.000023459 0.000172638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975695 RMS 0.000505751 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 118.9654125656 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 118.9654125656 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= 4192122. SCF Done: E(RB+HF-LYP) = -193.153669860 A.U. after 9 cycles Convg = 0.4817D-08 -V/T = 2.0095 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13529 -10.27753 -10.19258 -10.19257 -1.03481 Alpha occ. eigenvalues -- -0.76834 -0.71133 -0.53169 -0.45930 -0.45862 Alpha occ. eigenvalues -- -0.44800 -0.40622 -0.39326 -0.37964 -0.34672 Alpha occ. eigenvalues -- -0.24368 Alpha virt. eigenvalues -- -0.01133 0.08474 0.13695 0.14518 0.15771 Alpha virt. eigenvalues -- 0.16744 0.17979 0.19639 0.28857 0.32413 Alpha virt. eigenvalues -- 0.49001 0.53625 0.56352 0.57217 0.57373 Alpha virt. eigenvalues -- 0.69266 0.70068 0.70660 0.76925 0.78344 Alpha virt. eigenvalues -- 0.83066 0.87735 0.88228 0.89679 0.91931 Alpha virt. eigenvalues -- 0.93593 0.95834 1.02001 1.10233 1.17809 Alpha virt. eigenvalues -- 1.40447 1.41809 1.42782 1.56334 1.76479 Alpha virt. eigenvalues -- 1.77678 1.79122 1.80412 1.90999 1.93298 Alpha virt. eigenvalues -- 2.02691 2.07227 2.11646 2.19673 2.20532 Alpha virt. eigenvalues -- 2.35996 2.40762 2.48251 2.59768 2.69100 Alpha virt. eigenvalues -- 2.95800 2.97630 3.94681 4.08717 4.26851 Alpha virt. eigenvalues -- 4.44245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.429248 0.617780 0.307584 -0.020404 -0.018088 -0.020249 2 O 0.617780 7.951486 -0.084849 0.001481 0.005848 0.001429 3 C 0.307584 -0.084849 5.394541 0.347680 0.350019 0.347774 4 H -0.020404 0.001481 0.347680 0.556913 -0.021543 -0.029025 5 H -0.018088 0.005848 0.350019 -0.021543 0.513793 -0.021444 6 H -0.020249 0.001429 0.347774 -0.029025 -0.021444 0.556218 7 C 0.307584 -0.084849 -0.150308 0.003870 0.006221 0.003767 8 H -0.018088 0.005848 0.006221 -0.000123 -0.000181 -0.000129 9 H -0.020255 0.001426 0.003766 0.001080 -0.000129 -0.000444 10 H -0.020398 0.001484 0.003872 -0.000482 -0.000123 0.001080 7 8 9 10 1 C 0.307584 -0.018088 -0.020255 -0.020398 2 O -0.084849 0.005848 0.001426 0.001484 3 C -0.150308 0.006221 0.003766 0.003872 4 H 0.003870 -0.000123 0.001080 -0.000482 5 H 0.006221 -0.000181 -0.000129 -0.000123 6 H 0.003767 -0.000129 -0.000444 0.001080 7 C 5.394540 0.350019 0.347800 0.347654 8 H 0.350019 0.513793 -0.021444 -0.021542 9 H 0.347800 -0.021444 0.556186 -0.029025 10 H 0.347654 -0.021542 -0.029025 0.556944 Mulliken atomic charges: 1 1 C 0.455286 2 O -0.417086 3 C -0.526300 4 H 0.160552 5 H 0.185625 6 H 0.161023 7 C -0.526300 8 H 0.185625 9 H 0.161039 10 H 0.160536 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.455286 2 O -0.417086 3 C -0.019100 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.019100 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.774271 2 O -0.621188 3 C -0.100868 4 H 0.006780 5 H 0.010516 6 H 0.007031 7 C -0.100868 8 H 0.010516 9 H 0.007039 10 H 0.006771 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.774271 2 O -0.621188 3 C -0.076541 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.076541 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.6557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6302 Z= 0.0000 Tot= 2.6302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4959 YY= -28.2519 ZZ= -23.9440 XY= 0.0000 XZ= 0.0046 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7347 YY= -3.0213 ZZ= 1.2866 XY= 0.0000 XZ= 0.0046 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.9785 ZZZ= 0.0006 XYY= 0.0000 XXY= 2.7064 XXZ= 0.0004 XZZ= 0.0000 YZZ= 0.5583 YYZ= 0.0000 XYZ= -0.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.1343 YYYY= -148.0861 ZZZZ= -35.4241 XXXY= 0.0000 XXXZ= -0.0366 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 0.0544 ZZZY= -0.0005 XXYY= -57.3897 XXZZ= -39.5305 YYZZ= -26.6973 XXYZ= -0.0002 YYXZ= -0.0053 ZZXY= 0.0000 N-N= 1.189654125656D+02 E-N=-6.878799054230D+02 KE= 1.913443537744D+02 Exact polarizability: 36.105 0.000 38.742 0.004 0.001 26.956 Approx polarizability: 42.324 0.000 61.636 0.011 0.002 37.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000038 0.002226659 0.000048983 2 8 0.000000038 -0.001978183 -0.000016219 3 6 -0.000341506 -0.000260196 -0.000020401 4 1 -0.000012742 0.000052857 0.000184200 5 1 0.000076416 0.000030490 -0.000000475 6 1 -0.000020771 0.000052582 -0.000178804 7 6 0.000341565 -0.000260115 -0.000009868 8 1 -0.000076393 0.000030419 -0.000000900 9 1 0.000015152 0.000056351 0.000178247 10 1 0.000018279 0.000049136 -0.000184761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226659 RMS 0.000559782 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 118.9654125656 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 118.9654125656 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= 4192122. SCF Done: E(RB+HF-LYP) = -193.155742504 A.U. after 8 cycles Convg = 0.6089D-08 -V/T = 2.0095 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13580 -10.27766 -10.19079 -10.19078 -1.03557 Alpha occ. eigenvalues -- -0.76696 -0.70973 -0.53081 -0.45786 -0.45756 Alpha occ. eigenvalues -- -0.44774 -0.40397 -0.39299 -0.37854 -0.34695 Alpha occ. eigenvalues -- -0.24419 Alpha virt. eigenvalues -- -0.01118 0.08783 0.13743 0.14798 0.16111 Alpha virt. eigenvalues -- 0.17083 0.18051 0.19818 0.29021 0.32347 Alpha virt. eigenvalues -- 0.49216 0.53667 0.56471 0.57373 0.57619 Alpha virt. eigenvalues -- 0.69197 0.70137 0.70718 0.77096 0.78458 Alpha virt. eigenvalues -- 0.83307 0.87469 0.88523 0.89839 0.92026 Alpha virt. eigenvalues -- 0.93799 0.96031 1.01830 1.10019 1.17885 Alpha virt. eigenvalues -- 1.40535 1.42009 1.42772 1.56253 1.76496 Alpha virt. eigenvalues -- 1.77733 1.79038 1.80495 1.90977 1.93376 Alpha virt. eigenvalues -- 2.02736 2.07317 2.11784 2.19823 2.20716 Alpha virt. eigenvalues -- 2.36084 2.40878 2.48341 2.59692 2.69168 Alpha virt. eigenvalues -- 2.95612 2.97622 3.94548 4.08807 4.27031 Alpha virt. eigenvalues -- 4.44326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427538 0.615755 0.311129 -0.020563 -0.018718 -0.019854 2 O 0.615755 7.963181 -0.085030 0.001561 0.005775 0.001395 3 C 0.311129 -0.085030 5.386477 0.347111 0.349275 0.351118 4 H -0.020563 0.001561 0.347111 0.559519 -0.022421 -0.027921 5 H -0.018718 0.005775 0.349275 -0.022421 0.520841 -0.020906 6 H -0.019854 0.001395 0.351118 -0.027921 -0.020906 0.538270 7 C 0.311114 -0.085030 -0.147412 0.003570 0.006251 0.003553 8 H -0.018723 0.005776 0.006249 -0.000125 -0.000185 -0.000124 9 H -0.020425 0.001507 0.003472 0.001074 -0.000131 -0.000419 10 H -0.020004 0.001448 0.003658 -0.000456 -0.000118 0.001029 7 8 9 10 1 C 0.311114 -0.018723 -0.020425 -0.020004 2 O -0.085030 0.005776 0.001507 0.001448 3 C -0.147412 0.006249 0.003472 0.003658 4 H 0.003570 -0.000125 0.001074 -0.000456 5 H 0.006251 -0.000185 -0.000131 -0.000118 6 H 0.003553 -0.000124 -0.000419 0.001029 7 C 5.386484 0.349310 0.347185 0.351028 8 H 0.349310 0.520659 -0.022322 -0.020989 9 H 0.347185 -0.022322 0.559028 -0.027934 10 H 0.351028 -0.020989 -0.027934 0.538939 Mulliken atomic charges: 1 1 C 0.452751 2 O -0.426339 3 C -0.526047 4 H 0.158651 5 H 0.180337 6 H 0.173859 7 C -0.526053 8 H 0.180473 9 H 0.158967 10 H 0.173400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.452751 2 O -0.426339 3 C -0.013200 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.013212 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779025 2 O -0.633642 3 C -0.103753 4 H 0.006390 5 H 0.006802 6 H 0.017869 7 C -0.103712 8 H 0.006897 9 H 0.006509 10 H 0.017616 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779025 2 O -0.633642 3 C -0.072692 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.072690 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8159 Z= -0.1290 Tot= 2.8189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4915 YY= -28.2029 ZZ= -23.8875 XY= 0.0004 XZ= 0.0050 YZ= 0.0979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7025 YY= -3.0090 ZZ= 1.3065 XY= 0.0004 XZ= 0.0050 YZ= 0.0979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -1.5888 ZZZ= -0.2469 XYY= 0.0005 XXY= 2.3767 XXZ= -0.2456 XZZ= -0.0017 YZZ= 0.3955 YYZ= -0.2251 XYZ= -0.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.4127 YYYY= -147.9201 ZZZZ= -35.2363 XXXY= 0.0031 XXXZ= -0.0329 YYYX= -0.0016 YYYZ= 0.2946 ZZZX= 0.0557 ZZZY= 0.2474 XXYY= -57.0558 XXZZ= -39.4021 YYZZ= -26.5233 XXYZ= 0.2492 YYXZ= -0.0068 ZZXY= 0.0020 N-N= 1.189654125656D+02 E-N=-6.879075641873D+02 KE= 1.913451866303D+02 Exact polarizability: 36.154 -0.001 38.679 0.004 -0.099 26.855 Approx polarizability: 42.392 0.000 61.430 0.010 -0.134 37.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001795 0.000135929 -0.000156655 2 8 -0.000000362 -0.000094450 0.000517551 3 6 0.000000461 -0.000075048 -0.000160747 4 1 0.000058849 -0.000138489 0.000071989 5 1 -0.000007562 0.000020438 -0.000145881 6 1 -0.000073899 0.000173562 0.000056046 7 6 0.000002244 -0.000077794 -0.000157572 8 1 0.000004600 0.000017629 -0.000147371 9 1 -0.000057474 -0.000138418 0.000073396 10 1 0.000074937 0.000176643 0.000049243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517551 RMS 0.000136578 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 118.9654125656 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 118.9654125656 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= 4192122. SCF Done: E(RB+HF-LYP) = -193.155742430 A.U. after 8 cycles Convg = 0.4634D-08 -V/T = 2.0095 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13580 -10.27766 -10.19079 -10.19078 -1.03557 Alpha occ. eigenvalues -- -0.76696 -0.70973 -0.53081 -0.45786 -0.45756 Alpha occ. eigenvalues -- -0.44774 -0.40397 -0.39299 -0.37854 -0.34695 Alpha occ. eigenvalues -- -0.24419 Alpha virt. eigenvalues -- -0.01118 0.08783 0.13743 0.14798 0.16112 Alpha virt. eigenvalues -- 0.17083 0.18051 0.19818 0.29021 0.32347 Alpha virt. eigenvalues -- 0.49216 0.53667 0.56471 0.57373 0.57619 Alpha virt. eigenvalues -- 0.69197 0.70137 0.70718 0.77096 0.78458 Alpha virt. eigenvalues -- 0.83307 0.87469 0.88522 0.89839 0.92026 Alpha virt. eigenvalues -- 0.93799 0.96032 1.01831 1.10019 1.17886 Alpha virt. eigenvalues -- 1.40535 1.42009 1.42772 1.56253 1.76496 Alpha virt. eigenvalues -- 1.77733 1.79037 1.80495 1.90977 1.93376 Alpha virt. eigenvalues -- 2.02735 2.07317 2.11784 2.19823 2.20716 Alpha virt. eigenvalues -- 2.36084 2.40878 2.48341 2.59692 2.69168 Alpha virt. eigenvalues -- 2.95612 2.97622 3.94548 4.08807 4.27031 Alpha virt. eigenvalues -- 4.44326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427547 0.615754 0.311113 -0.020009 -0.018723 -0.020420 2 O 0.615754 7.963180 -0.085030 0.001445 0.005776 0.001510 3 C 0.311113 -0.085030 5.386484 0.351053 0.349310 0.347159 4 H -0.020009 0.001445 0.351053 0.538909 -0.020990 -0.027934 5 H -0.018723 0.005776 0.349310 -0.020990 0.520660 -0.022321 6 H -0.020420 0.001510 0.347159 -0.027934 -0.022321 0.559057 7 C 0.311129 -0.085030 -0.147412 0.003656 0.006249 0.003473 8 H -0.018718 0.005775 0.006251 -0.000118 -0.000185 -0.000131 9 H -0.019860 0.001392 0.003552 0.001030 -0.000124 -0.000419 10 H -0.020557 0.001565 0.003572 -0.000456 -0.000125 0.001073 7 8 9 10 1 C 0.311129 -0.018718 -0.019860 -0.020557 2 O -0.085030 0.005775 0.001392 0.001565 3 C -0.147412 0.006251 0.003552 0.003572 4 H 0.003656 -0.000118 0.001030 -0.000456 5 H 0.006249 -0.000185 -0.000124 -0.000125 6 H 0.003473 -0.000131 -0.000419 0.001073 7 C 5.386477 0.349275 0.351143 0.347085 8 H 0.349275 0.520841 -0.020907 -0.022420 9 H 0.351143 -0.020907 0.538240 -0.027921 10 H 0.347085 -0.022420 -0.027921 0.559548 Mulliken atomic charges: 1 1 C 0.452744 2 O -0.426336 3 C -0.526052 4 H 0.173415 5 H 0.180473 6 H 0.158953 7 C -0.526045 8 H 0.180336 9 H 0.173874 10 H 0.158637 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.452744 2 O -0.426336 3 C -0.013210 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.013198 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779021 2 O -0.633640 3 C -0.103713 4 H 0.017624 5 H 0.006897 6 H 0.006502 7 C -0.103753 8 H 0.006801 9 H 0.017877 10 H 0.006383 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779021 2 O -0.633640 3 C -0.072690 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.072691 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8159 Z= 0.1289 Tot= 2.8189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4915 YY= -28.2029 ZZ= -23.8874 XY= -0.0004 XZ= 0.0050 YZ= -0.0985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7025 YY= -3.0090 ZZ= 1.3065 XY= -0.0004 XZ= 0.0050 YZ= -0.0985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -1.5887 ZZZ= 0.2481 XYY= -0.0005 XXY= 2.3767 XXZ= 0.2464 XZZ= 0.0017 YZZ= 0.3955 YYZ= 0.2251 XYZ= -0.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.4128 YYYY= -147.9202 ZZZZ= -35.2362 XXXY= -0.0031 XXXZ= -0.0329 YYYX= 0.0016 YYYZ= -0.2942 ZZZX= 0.0557 ZZZY= -0.2485 XXYY= -57.0559 XXZZ= -39.4021 YYZZ= -26.5233 XXYZ= -0.2495 YYXZ= -0.0068 ZZXY= -0.0019 N-N= 1.189654125656D+02 E-N=-6.879075672925D+02 KE= 1.913451873587D+02 Exact polarizability: 36.154 0.001 38.679 0.004 0.101 26.855 Approx polarizability: 42.392 0.001 61.430 0.010 0.138 37.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001719 0.000135693 0.000254848 2 8 0.000000437 -0.000094303 -0.000549790 3 6 -0.000002105 -0.000077734 0.000126977 4 1 -0.000069424 0.000180237 -0.000049762 5 1 -0.000004592 0.000017701 0.000145997 6 1 0.000051815 -0.000142158 -0.000073886 7 6 -0.000000480 -0.000074834 0.000130149 8 1 0.000007599 0.000020370 0.000144507 9 1 0.000068304 0.000177205 -0.000056559 10 1 -0.000053272 -0.000142177 -0.000072483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549790 RMS 0.000143521 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= 9.4607529664D-06 Isotropic polarizability= 33.90 Bohr**3. 1 2 3 1 0.361562D+02 2 0.415646D-05 0.386784D+02 3 0.375714D-02 0.624387D-03 0.268550D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.9788285293D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 2.2494833199D-04 Max difference in off-diagonal hyperpolarizabilities= 7.0427780533D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.515003D-04 K= 2 block: 1 2 1 0.268909D+02 2 0.657104D-04 -0.333290D+02 K= 3 block: 1 2 3 1 -0.991013D-02 2 -0.278221D+00 -0.112856D-01 3 -0.461117D-04 -0.529508D+02 0.732968D-02 Full mass-weighted force constant matrix: Low frequencies --- -14.1594 -6.3804 0.0013 0.0015 0.0016 1.9510 Low frequencies --- 40.0263 135.2348 375.7012 Diagonal vibrational polarizability: 3.7432832 2.0290765 0.5690522 Diagonal vibrational hyperpolarizability: 0.0004161 -18.5624658 -0.0002895 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 -- 37.1420 135.2345 375.7012 Red. masses -- 1.0176 1.1255 2.1879 Frc consts -- 0.0008 0.0121 0.1820 IR Inten -- 0.0001 0.1005 1.2204 Raman Activ -- 0.0695 0.0021 0.4057 Depolar (P) -- 0.7499 0.7500 0.4755 Depolar (U) -- 0.8571 0.8571 0.6446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.13 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.13 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.15 -0.10 0.00 4 1 0.15 -0.32 -0.26 -0.16 0.32 0.20 0.37 -0.12 -0.01 5 1 0.00 0.00 0.35 0.00 0.00 -0.41 -0.07 -0.38 0.00 6 1 -0.15 0.32 -0.25 0.16 -0.32 0.19 0.37 -0.12 0.01 7 6 0.00 0.00 0.02 0.00 0.00 -0.04 -0.15 -0.10 0.00 8 1 0.00 0.00 -0.35 0.00 0.00 -0.41 0.07 -0.38 0.00 9 1 0.15 0.32 0.25 0.16 0.32 0.19 -0.37 -0.12 -0.01 10 1 -0.15 -0.32 0.26 -0.16 -0.32 0.20 -0.37 -0.12 0.01 4 5 6 A A A Frequencies -- 486.7602 531.4787 786.4471 Red. masses -- 2.0251 3.5699 3.6463 Frc consts -- 0.2827 0.5941 1.3287 IR Inten -- 0.3660 14.6725 0.9204 Raman Activ -- 1.1420 1.7561 11.5139 Depolar (P) -- 0.7500 0.7500 0.1702 Depolar (U) -- 0.8571 0.8571 0.2909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 -0.14 0.00 0.00 0.00 -0.14 0.00 2 8 0.00 0.00 -0.10 0.31 0.00 0.00 0.00 -0.17 0.00 3 6 0.00 0.00 -0.02 -0.12 -0.16 0.00 0.27 0.13 0.00 4 1 -0.36 -0.15 -0.16 0.08 -0.19 -0.01 0.18 0.15 0.00 5 1 0.00 0.00 -0.30 -0.35 -0.44 0.00 0.42 0.31 0.00 6 1 0.37 0.15 -0.16 0.08 -0.19 0.01 0.19 0.15 0.00 7 6 0.00 0.00 -0.02 -0.12 0.16 0.00 -0.27 0.13 0.00 8 1 0.00 0.00 -0.30 -0.35 0.44 0.00 -0.42 0.31 0.00 9 1 0.37 -0.15 -0.16 0.08 0.19 0.01 -0.19 0.15 0.00 10 1 -0.36 0.15 -0.16 0.08 0.19 -0.01 -0.18 0.15 0.00 7 8 9 A A A Frequencies -- 894.8171 897.6224 1095.2638 Red. masses -- 1.5713 1.2083 1.5580 Frc consts -- 0.7413 0.5736 1.1012 IR Inten -- 6.5978 0.0006 0.0013 Raman Activ -- 3.6239 3.7012 4.5110 Depolar (P) -- 0.7500 0.7499 0.5831 Depolar (U) -- 0.8571 0.8571 0.7367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 3 6 0.03 0.13 0.00 0.00 0.00 0.10 0.06 -0.11 0.00 4 1 0.40 0.05 -0.04 -0.38 -0.24 -0.12 -0.32 0.00 0.06 5 1 -0.28 -0.26 0.00 -0.01 0.00 -0.22 0.40 0.32 0.00 6 1 0.39 0.05 0.04 0.39 0.24 -0.12 -0.32 0.01 -0.06 7 6 0.03 -0.13 0.00 0.00 0.00 -0.10 -0.06 -0.11 0.00 8 1 -0.28 0.26 0.00 0.00 0.00 0.22 -0.40 0.32 0.00 9 1 0.40 -0.05 0.04 -0.38 0.24 0.12 0.32 0.01 0.06 10 1 0.40 -0.05 -0.04 0.39 -0.24 0.12 0.32 0.00 -0.06 10 11 12 A A A Frequencies -- 1131.1067 1245.5652 1411.1468 Red. masses -- 1.9438 2.8019 1.2288 Frc consts -- 1.4652 2.5612 1.4418 IR Inten -- 4.2439 79.0860 14.7897 Raman Activ -- 0.0252 0.3837 3.3980 Depolar (P) -- 0.7500 0.7500 0.6380 Depolar (U) -- 0.8571 0.8571 0.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.36 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.13 -0.10 0.05 0.00 -0.08 -0.06 0.00 4 1 0.32 0.27 0.11 -0.02 -0.15 -0.12 0.35 0.16 0.18 5 1 0.00 0.00 0.27 -0.44 -0.38 0.00 0.21 0.30 0.00 6 1 -0.33 -0.27 0.11 -0.02 -0.15 0.12 0.35 0.17 -0.18 7 6 0.00 0.00 -0.13 -0.10 -0.05 0.00 0.08 -0.06 0.00 8 1 0.00 0.00 0.27 -0.44 0.38 0.00 -0.21 0.30 0.00 9 1 -0.33 0.27 0.11 -0.02 0.15 0.12 -0.35 0.17 0.18 10 1 0.32 -0.27 0.11 -0.02 0.15 -0.12 -0.35 0.16 -0.18 13 14 15 A A A Frequencies -- 1413.1324 1490.5891 1494.7156 Red. masses -- 1.4089 1.0423 1.0528 Frc consts -- 1.6576 1.3644 1.3859 IR Inten -- 52.8775 0.2322 0.0358 Raman Activ -- 5.7509 1.6624 31.9901 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 -0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.11 0.05 0.00 0.02 -0.03 0.00 0.00 0.00 0.05 4 1 -0.38 -0.13 -0.15 -0.09 0.35 0.27 0.31 -0.11 -0.04 5 1 -0.17 -0.30 0.00 -0.16 -0.24 0.00 -0.01 0.00 -0.52 6 1 -0.38 -0.13 0.15 -0.09 0.36 -0.26 -0.31 0.14 -0.05 7 6 0.11 -0.05 0.00 0.02 0.03 0.00 0.00 0.00 -0.05 8 1 -0.17 0.30 0.00 -0.16 0.24 0.00 0.01 0.00 0.52 9 1 -0.38 0.13 0.15 -0.09 -0.36 -0.26 0.31 0.13 0.05 10 1 -0.38 0.13 -0.15 -0.09 -0.35 0.27 -0.31 -0.11 0.04 16 17 18 A A A Frequencies -- 1498.9511 1516.2174 1823.4809 Red. masses -- 1.0636 1.0446 9.6825 Frc consts -- 1.4079 1.4149 18.9687 IR Inten -- 23.4090 19.2144 151.7231 Raman Activ -- 31.7276 0.3696 6.2298 Depolar (P) -- 0.7285 0.7500 0.4677 Depolar (U) -- 0.8429 0.8571 0.6374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 0.71 0.00 2 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.46 0.00 3 6 -0.03 0.03 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.00 4 1 0.13 -0.35 -0.26 -0.33 0.10 0.04 -0.08 -0.15 -0.10 5 1 0.16 0.25 -0.02 0.00 0.00 0.51 0.16 0.21 0.00 6 1 0.11 -0.35 0.25 0.33 -0.10 0.03 -0.08 -0.15 0.09 7 6 0.03 0.03 0.00 0.00 0.00 -0.03 0.01 -0.04 0.00 8 1 -0.16 0.25 0.02 0.00 0.00 0.51 -0.16 0.21 0.00 9 1 -0.11 -0.35 -0.25 0.33 0.10 0.03 0.08 -0.15 -0.09 10 1 -0.13 -0.35 0.26 -0.33 -0.10 0.04 0.08 -0.15 0.10 19 20 21 A A A Frequencies -- 3044.7555 3051.7710 3100.7314 Red. masses -- 1.0382 1.0380 1.0993 Frc consts -- 5.6708 5.6959 6.2272 IR Inten -- 1.4999 7.5096 0.0042 Raman Activ -- 1.0085 200.6713 10.6685 Depolar (P) -- 0.7500 0.0140 0.7493 Depolar (U) -- 0.8571 0.0277 0.8567 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 -0.02 -0.03 0.00 0.02 0.03 0.00 0.00 0.00 -0.06 4 1 0.02 0.27 -0.37 -0.01 -0.27 0.37 -0.02 -0.31 0.39 5 1 0.20 -0.17 0.00 -0.21 0.17 0.00 0.00 0.00 -0.01 6 1 0.02 0.27 0.38 -0.02 -0.27 -0.38 0.02 0.30 0.40 7 6 -0.02 0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.06 8 1 0.20 0.17 0.00 0.21 0.17 0.00 0.00 0.00 0.01 9 1 0.02 -0.27 0.38 0.02 -0.27 0.38 -0.02 0.30 -0.40 10 1 0.02 -0.27 -0.37 0.01 -0.27 -0.37 0.02 -0.31 -0.39 22 23 24 A A A Frequencies -- 3108.0989 3166.4735 3167.2449 Red. masses -- 1.0996 1.1013 1.1018 Frc consts -- 6.2584 6.5061 6.5120 IR Inten -- 23.6192 11.8147 9.2249 Raman Activ -- 106.8577 57.1234 72.6786 Depolar (P) -- 0.7500 0.7500 0.5693 Depolar (U) -- 0.8571 0.8571 0.7255 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 0.06 -0.04 0.05 0.00 -0.04 0.05 0.00 4 1 0.02 0.31 -0.39 -0.01 -0.10 0.15 -0.01 -0.10 0.15 5 1 0.00 0.00 0.01 0.51 -0.41 0.00 0.51 -0.41 0.00 6 1 -0.02 -0.30 -0.40 -0.01 -0.10 -0.15 -0.01 -0.10 -0.15 7 6 0.00 0.00 0.06 -0.04 -0.05 0.00 0.04 0.05 0.00 8 1 0.00 0.00 0.01 0.51 0.41 0.00 -0.51 -0.41 0.00 9 1 -0.02 0.30 -0.40 -0.01 0.10 -0.15 0.01 -0.10 0.15 10 1 0.02 -0.31 -0.39 -0.01 0.10 0.15 0.01 -0.10 -0.15 ------------------- - 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 1 and mass 1.00783 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 178.84272 213.57949 370.08012 X 1.00000 0.00000 0.00004 Y 0.00000 1.00000 0.00000 Z -0.00004 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48430 0.40553 0.23404 Rotational constants (GHZ): 10.09122 8.44997 4.87662 Zero-point vibrational energy 220737.6 (Joules/Mol) 52.75756 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.44 194.57 540.55 700.34 764.68 (Kelvin) 1131.52 1287.44 1291.48 1575.84 1627.41 1792.09 2030.32 2033.18 2144.62 2150.56 2156.65 2181.50 2623.58 4380.72 4390.81 4461.26 4471.86 4555.84 4556.95 Zero-point correction= 0.084075 (Hartree/Particle) Thermal correction to Energy= 0.089497 Thermal correction to Enthalpy= 0.090441 Thermal correction to Gibbs Free Energy= 0.055468 Sum of electronic and zero-point Energies= -193.071620 Sum of electronic and thermal Energies= -193.066198 Sum of electronic and thermal Enthalpies= -193.065254 Sum of electronic and thermal Free Energies= -193.100226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.160 16.769 73.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 24.162 Vibrational 54.383 10.808 11.348 Vibration 1 0.594 1.982 5.406 Vibration 2 0.613 1.918 2.870 Vibration 3 0.747 1.522 1.056 Vibration 4 0.843 1.279 0.692 Vibration 5 0.886 1.180 0.584 Q Log10(Q) Ln(Q) Total Bot 0.306488D-25 -25.513587 -58.747205 Total V=0 0.143855D+14 13.157925 30.297243 Vib (Bot) 0.414320D-37 -37.382664 -86.076765 Vib (Bot) 1 0.557180D+01 0.745996 1.717719 Vib (Bot) 2 0.150548D+01 0.177675 0.409112 Vib (Bot) 3 0.482690D+00 -0.316332 -0.728381 Vib (Bot) 4 0.341593D+00 -0.466491 -1.074134 Vib (Bot) 5 0.300499D+00 -0.522158 -1.202312 Vib (V=0) 0.194468D+02 1.288849 2.967684 Vib (V=0) 1 0.609419D+01 0.784916 1.807336 Vib (V=0) 2 0.208634D+01 0.319385 0.735411 Vib (V=0) 3 0.119497D+01 0.077359 0.178125 Vib (V=0) 4 0.110555D+01 0.043577 0.100339 Vib (V=0) 5 0.108335D+01 0.034770 0.080060 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173807D+08 7.240067 16.670871 Rotational 0.425608D+05 4.629010 10.658689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000036 0.000049096 0.000136496 2 8 -0.000000037 -0.000016118 -0.000094554 3 6 -0.000000034 -0.000017040 -0.000082922 4 1 0.000004977 0.000002827 0.000023900 5 1 0.000005443 0.000000021 0.000019300 6 1 0.000010711 -0.000000451 0.000018722 7 6 -0.000000025 -0.000013549 -0.000082845 8 1 -0.000005465 -0.000001396 0.000019230 9 1 -0.000005084 -0.000000053 0.000022414 10 1 -0.000010521 -0.000003337 0.000020259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136496 RMS 0.000039744 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000049( 11) 0.000136( 21) 2 O 0.000000( 2) -0.000016( 12) -0.000095( 22) 3 C 0.000000( 3) -0.000017( 13) -0.000083( 23) 4 H 0.000005( 4) 0.000003( 14) 0.000024( 24) 5 H 0.000005( 5) 0.000000( 15) 0.000019( 25) 6 H 0.000011( 6) 0.000000( 16) 0.000019( 26) 7 C 0.000000( 7) -0.000014( 17) -0.000083( 27) 8 H -0.000005( 8) -0.000001( 18) 0.000019( 28) 9 H -0.000005( 9) 0.000000( 19) 0.000022( 29) 10 H -0.000011( 10) -0.000003( 20) 0.000020( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000136496 RMS 0.000039744 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 --- 0.00006 0.00113 0.01185 0.02192 0.04019 Eigenvalues --- 0.04787 0.05536 0.06857 0.09850 0.10386 Eigenvalues --- 0.10442 0.10844 0.16600 0.19854 0.25640 Eigenvalues --- 0.29143 0.42032 0.62401 0.70317 0.71930 Eigenvalues --- 0.74874 0.82390 0.86292 1.67405 Angle between quadratic step and forces= 88.77 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000013 -0.000105 0.000062 0.000000 0.000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -0.00025 0.00005 0.00000 0.00024 0.00025 0.00000 Z1 0.35026 0.00014 0.00000 -0.00016 -0.00026 0.35000 X2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Y2 -0.00001 -0.00002 0.00000 -0.00015 -0.00014 -0.00015 Z2 2.64766 -0.00009 0.00000 -0.00028 -0.00038 2.64728 X3 2.44339 0.00000 0.00000 0.00020 0.00020 2.44360 Y3 0.00048 -0.00002 0.00000 0.00145 0.00176 0.00224 Z3 -1.16179 -0.00008 0.00000 -0.00011 -0.00021 -1.16200 X4 2.52793 0.00000 0.00000 0.00486 0.00466 2.53258 Y4 1.65657 0.00000 0.00000 0.00910 0.00943 1.66600 Z4 -2.40702 0.00002 0.00000 0.01038 0.01028 -2.39674 X5 4.06029 0.00001 0.00000 -0.00015 -0.00015 4.06015 Y5 0.01492 0.00000 0.00000 -0.00982 -0.00931 0.00561 Z5 0.11946 0.00002 0.00000 0.00056 0.00045 0.11992 X6 2.54076 0.00001 0.00000 -0.00373 -0.00352 2.53724 Y6 -1.67264 0.00000 0.00000 0.00863 0.00896 -1.66368 Z6 -2.38331 0.00002 0.00000 -0.01009 -0.01020 -2.39351 X7 -2.44341 0.00000 0.00000 -0.00020 -0.00020 -2.44361 Y7 -0.00035 -0.00001 0.00000 -0.00141 -0.00170 -0.00205 Z7 -1.16175 -0.00008 0.00000 -0.00011 -0.00021 -1.16196 X8 -4.06029 -0.00001 0.00000 0.00015 0.00015 -4.06014 Y8 -0.01487 0.00000 0.00000 0.00977 0.00928 -0.00559 Z8 0.11952 0.00002 0.00000 0.00056 0.00046 0.11998 X9 -2.54060 -0.00001 0.00000 0.00353 0.00333 -2.53728 Y9 1.67305 0.00000 0.00000 -0.00873 -0.00903 1.66402 Z9 -2.38289 0.00002 0.00000 -0.01026 -0.01037 -2.39325 X10 -2.52816 -0.00001 0.00000 -0.00467 -0.00447 -2.53262 Y10 -1.65615 0.00000 0.00000 -0.00920 -0.00951 -1.66565 Z10 -2.40736 0.00002 0.00000 0.01054 0.01044 -2.39692 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010440 0.001800 NO RMS Displacement 0.005808 0.001200 NO Predicted change in Energy=-7.464904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6O1|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetone(CH3C(=O)CH3)||0,1|C,0.000 0014917,-0.0001341732,0.1853478921|O,0.0000112134,-0.0000069408,1.4010 834766|C,1.2929885388,0.0002515747,-0.6147932338|H,1.3377219439,0.8766 186822,-1.2737417149|H,2.1486153603,0.0078948473,0.0632164997|H,1.3445 104361,-0.8851206314,-1.2611942219|C,-1.292998433,-0.000186358,-0.6147 72551|H,-2.1486151218,-0.0078705859,0.0632496176|H,-1.3444296121,0.885 3421199,-1.2609707045|H,-1.3378431796,-0.8763951671,-1.2739199328||Ver sion=x86-Win32-G03RevB.04|State=1-A|HF=-193.1556945|RMSD=2.896e-009|RM SF=3.974e-005|Dipole=-0.000009,0.0000119,-1.1079676|DipoleDeriv=1.1162 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PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 10 minutes 14.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 12:54:47 2010.