Entering Gaussian System, Link 0=g03 Input=a0006.gjf Output=a0006.log Initial command: l1.exe .\gxx.inp a0006.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1484. 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 17-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 oxime (Acetoxine) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.28138 -0.27045 0.03532 N 0.99626 -0.27147 -0.07417 O 1.49964 1.0481 -0.17158 C -1.12175 0.98058 0.05588 C -0.94371 -1.61605 0.14716 H -0.81815 1.63218 0.8832 H -2.1844 0.74525 0.15955 H -0.19884 -2.41479 0.11605 H -1.65993 -1.76569 -0.67161 H -1.50951 -1.69376 1.08501 H 2.45323 0.89046 -0.24642 H -0.97231 1.55736 -0.86407 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 -0.281377 -0.270453 0.035319 2 7 0 0.996259 -0.271466 -0.074168 3 8 0 1.499640 1.048102 -0.171582 4 6 0 -1.121752 0.980580 0.055877 5 6 0 -0.943708 -1.616052 0.147157 6 1 0 -0.818148 1.632177 0.883203 7 1 0 -2.184403 0.745254 0.159552 8 1 0 -0.198839 -2.414793 0.116053 9 1 0 -1.659933 -1.765692 -0.671614 10 1 0 -1.509510 -1.693763 1.085011 11 1 0 2.453229 0.890456 -0.246424 12 1 0 -0.972308 1.557357 -0.864067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.282319 0.000000 3 O 2.225628 1.415678 0.000000 4 C 1.507228 2.463838 2.632108 0.000000 5 C 1.503937 2.370731 3.628948 2.604329 0.000000 6 H 2.151054 2.798658 2.612634 1.096003 3.332945 7 H 2.160695 3.347380 3.711272 1.093323 2.667442 8 H 2.147446 2.461359 3.867713 3.519083 1.092604 9 H 2.153116 3.105641 4.260326 2.891521 1.098069 10 H 2.153132 3.105720 4.260498 2.891640 1.098062 11 H 2.984152 1.871496 0.969425 3.588871 4.239891 12 H 2.151085 2.800677 2.617137 1.096039 3.330753 6 7 8 9 10 6 H 0.000000 7 H 1.782402 0.000000 8 H 4.165337 3.732326 0.000000 9 H 3.830349 2.696434 1.782287 0.000000 10 H 3.403026 2.694580 1.782309 1.764520 0.000000 11 H 3.539508 4.657632 4.253178 4.914673 4.914693 12 H 1.755652 1.782269 4.163756 3.398900 3.828482 11 12 11 H 0.000000 12 H 3.544086 0.000000 Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390852 -0.028285 -0.000110 2 7 0 -0.597265 -0.845577 -0.000028 3 8 0 -1.831341 -0.151889 0.000086 4 6 0 0.240571 1.471432 -0.000046 5 6 0 1.764573 -0.640428 0.000035 6 1 0 -0.330655 1.798994 -0.876188 7 1 0 1.213832 1.969538 -0.003016 8 1 0 1.699291 -1.731080 0.000126 9 1 0 2.333315 -0.318184 0.882331 10 1 0 2.333480 -0.318300 -0.882189 11 1 0 -2.468396 -0.882606 -0.000284 12 1 0 -0.325259 1.799477 0.879456 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5985137 4.1045476 2.8770716 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.738603061767 -0.053451322255 -0.000208539471 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 0.738603061767 -0.053451322255 -0.000208539471 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 0.738603061767 -0.053451322255 -0.000208539471 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.738603061767 -0.053451322255 -0.000208539471 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -1.128668209327 -1.597908228115 -0.000053293515 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 -1.128668209327 -1.597908228115 -0.000053293515 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 -1.128668209327 -1.597908228115 -0.000053293515 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -1.128668209327 -1.597908228115 -0.000053293515 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -3.460732980875 -0.287029499310 0.000163081843 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 -3.460732980875 -0.287029499310 0.000163081843 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 -3.460732980875 -0.287029499310 0.000163081843 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -3.460732980875 -0.287029499310 0.000163081843 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.454614207787 2.780603369563 -0.000086246947 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 0.454614207787 2.780603369563 -0.000086246947 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 0.454614207787 2.780603369563 -0.000086246947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.454614207787 2.780603369563 -0.000086246947 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.334559583986 -1.210232960394 0.000065243823 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 C5 Shell 18 SP 3 bf 62 - 65 3.334559583986 -1.210232960394 0.000065243823 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 C5 Shell 19 SP 1 bf 66 - 69 3.334559583986 -1.210232960394 0.000065243823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.334559583986 -1.210232960394 0.000065243823 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.624848314045 3.399605188017 -1.655754776781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.624848314045 3.399605188017 -1.655754776781 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 2.293810198744 3.721887276490 -0.005699790609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 2.293810198744 3.721887276490 -0.005699790609 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.211195084805 -3.271267365701 0.000238066776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.211195084805 -3.271267365701 0.000238066776 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.409327239648 -0.601281282017 1.667364250078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.409327239648 -0.601281282017 1.667364250078 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.409638688387 -0.601499571474 -1.667096148726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.409638688387 -0.601499571474 -1.667096148726 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -4.664591513057 -1.667884195009 -0.000537577629 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -4.664591513057 -1.667884195009 -0.000537577629 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.614651193434 3.400519019493 1.661931632318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.614651193434 3.400519019493 1.661931632318 0.1612777588D+00 0.1000000000D+01 There are 89 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8395356721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -248.452780425 A.U. after 14 cycles Convg = 0.4298D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 200 with in-core refinement. Isotropic polarizability for W= 0.000000 43.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17529 -14.36635 -10.22198 -10.18580 -10.18385 Alpha occ. eigenvalues -- -1.06266 -0.86233 -0.72868 -0.70111 -0.54020 Alpha occ. eigenvalues -- -0.48802 -0.46228 -0.44362 -0.40220 -0.39601 Alpha occ. eigenvalues -- -0.38929 -0.36818 -0.36334 -0.26549 -0.23954 Alpha virt. eigenvalues -- 0.01779 0.08025 0.10560 0.14020 0.15780 Alpha virt. eigenvalues -- 0.16095 0.16768 0.17357 0.20173 0.23419 Alpha virt. eigenvalues -- 0.30239 0.37798 0.51043 0.54506 0.57818 Alpha virt. eigenvalues -- 0.59860 0.61807 0.67022 0.68777 0.70542 Alpha virt. eigenvalues -- 0.74562 0.76436 0.78401 0.80081 0.83203 Alpha virt. eigenvalues -- 0.86151 0.88124 0.88983 0.91900 0.93249 Alpha virt. eigenvalues -- 0.95296 0.96755 0.97185 1.00351 1.17210 Alpha virt. eigenvalues -- 1.27171 1.37066 1.38724 1.39631 1.44228 Alpha virt. eigenvalues -- 1.53309 1.53530 1.69966 1.76221 1.78983 Alpha virt. eigenvalues -- 1.87395 1.91413 1.93163 1.97435 2.07714 Alpha virt. eigenvalues -- 2.11781 2.16398 2.21895 2.29150 2.29452 Alpha virt. eigenvalues -- 2.35735 2.44504 2.45988 2.46905 2.56124 Alpha virt. eigenvalues -- 2.64715 2.76438 2.95678 3.05819 3.66346 Alpha virt. eigenvalues -- 3.93775 4.10693 4.26981 4.44935 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17529 -14.36635 -10.22198 -10.18580 -10.18385 1 1 C 1S -0.00001 0.00005 0.99278 -0.00361 -0.00339 2 2S 0.00006 0.00033 0.04916 -0.00039 -0.00038 3 2PX -0.00003 0.00002 -0.00020 -0.00023 -0.00001 4 2PY 0.00002 -0.00006 -0.00022 0.00017 -0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00126 -0.00028 -0.01204 0.00410 0.00445 7 3PX 0.00000 0.00030 -0.00259 0.00334 -0.00023 8 3PY 0.00039 0.00108 -0.00202 -0.00166 0.00402 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 -0.00035 -0.00899 -0.00036 -0.00011 11 4YY -0.00003 -0.00012 -0.00910 -0.00020 -0.00048 12 4ZZ -0.00001 -0.00003 -0.00957 -0.00011 -0.00010 13 4XY -0.00005 -0.00031 0.00038 0.00011 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1S 0.00007 0.00005 0.00014 0.00000 0.00000 62 2S -0.00140 -0.00107 -0.00218 0.00000 0.00000 63 2PX -0.00178 -0.00017 -0.00402 0.00000 0.00000 64 2PY -0.00262 -0.00120 -0.00212 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00007 0.00000 66 3S -0.00887 -0.00428 -0.01288 0.00000 0.00004 67 3PX -0.00549 -0.00033 -0.00963 0.00000 0.00005 68 3PY -0.00401 -0.00074 -0.00071 0.00000 0.00008 69 3PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 70 4XX -0.00014 -0.00005 -0.00027 0.00000 0.00000 71 4YY 0.00026 0.00019 0.00037 0.00000 0.00000 72 4ZZ 0.00000 -0.00004 0.00003 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00007 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 6 H 1S 0.03335 0.01611 0.00674 0.04357 -0.00018 77 2S 0.01171 0.01478 0.00534 0.03919 -0.00029 78 7 H 1S 0.03386 0.04871 0.01194 0.00000 0.00444 79 2S 0.00752 0.04667 0.01134 0.00000 0.00404 80 8 H 1S 0.00006 0.00003 0.00012 0.00000 0.00000 81 2S 0.00167 0.00061 0.00302 0.00000 0.00000 82 9 H 1S -0.00009 -0.00024 0.00004 0.00003 0.00000 83 2S 0.00014 -0.00042 0.00049 0.00041 0.00001 84 10 H 1S -0.00009 -0.00024 0.00004 0.00003 0.00000 85 2S 0.00014 -0.00043 0.00050 0.00041 0.00001 86 11 H 1S 0.00001 0.00000 -0.00005 0.00000 0.00000 87 2S 0.00036 0.00013 0.00000 0.00000 -0.00001 88 12 H 1S 0.03334 0.01578 0.00675 0.04387 -0.00020 89 2S 0.01169 0.01450 0.00536 0.03950 -0.00033 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00016 0.00117 58 4XY 0.00000 0.00000 0.00092 59 4XZ 0.00000 0.00000 0.00000 0.00102 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00012 0.00008 0.00008 0.00000 0.00000 67 3PX -0.00010 0.00006 0.00008 0.00000 0.00000 68 3PY -0.00002 0.00001 0.00014 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00003 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00088 0.00269 0.00039 0.00259 0.00086 77 2S -0.00154 0.00246 0.00009 0.00052 0.00020 78 7 H 1S -0.00064 -0.00085 0.00267 0.00000 0.00000 79 2S -0.00075 -0.00239 0.00059 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 -0.00001 0.00000 -0.00001 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00000 -0.00001 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S -0.00088 0.00274 0.00039 0.00256 0.00087 89 2S -0.00154 0.00250 0.00008 0.00052 0.00020 61 62 63 64 65 61 5 C 1S 2.05073 62 2S -0.01161 0.30047 63 2PX 0.00000 0.00000 0.38816 64 2PY 0.00000 0.00000 0.00000 0.41030 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40175 66 3S -0.03429 0.23483 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10911 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11158 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10527 70 4XX -0.00135 -0.00249 0.00000 0.00000 0.00000 71 4YY -0.00146 -0.00014 0.00000 0.00000 0.00000 72 4ZZ -0.00148 0.00019 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00008 0.00012 0.00017 -0.00003 78 7 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 79 2S 0.00001 -0.00029 -0.00024 -0.00042 0.00000 80 8 H 1S -0.00174 0.02845 0.00041 0.09808 0.00000 81 2S -0.00051 0.00990 -0.00004 0.05650 0.00000 82 9 H 1S -0.00167 0.02733 0.02510 0.00856 0.06256 83 2S -0.00065 0.01148 0.01516 0.00527 0.03970 84 10 H 1S -0.00167 0.02734 0.02511 0.00855 0.06255 85 2S -0.00065 0.01148 0.01516 0.00526 0.03969 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00008 0.00012 0.00017 -0.00003 66 67 68 69 70 66 3S 0.31345 67 3PX 0.00000 0.09728 68 3PY 0.00000 0.00000 0.09770 69 3PZ 0.00000 0.00000 0.00000 0.08651 70 4XX -0.00079 0.00000 0.00000 0.00000 0.00088 71 4YY 0.00011 0.00000 0.00000 0.00000 -0.00017 72 4ZZ 0.00009 0.00000 0.00000 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00008 0.00010 0.00003 -0.00004 0.00000 77 2S 0.00095 0.00096 0.00081 -0.00036 0.00001 78 7 H 1S -0.00038 -0.00008 -0.00036 0.00000 0.00000 79 2S -0.00127 -0.00059 -0.00053 0.00000 -0.00001 80 8 H 1S 0.03662 0.00013 0.06579 0.00000 -0.00094 81 2S 0.00179 -0.00023 0.05545 0.00000 -0.00241 82 9 H 1S 0.03187 0.01731 0.00612 0.04009 -0.00034 83 2S 0.00704 0.01619 0.00601 0.03844 -0.00028 84 10 H 1S 0.03185 0.01733 0.00611 0.04008 -0.00034 85 2S 0.00701 0.01620 0.00600 0.03844 -0.00028 86 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00009 -0.00030 0.00001 0.00000 0.00000 88 12 H 1S 0.00008 0.00010 0.00003 -0.00004 0.00000 89 2S 0.00095 0.00096 0.00080 -0.00037 0.00001 71 72 73 74 75 71 4YY 0.00164 72 4ZZ -0.00017 0.00111 73 4XY 0.00000 0.00000 0.00062 74 4XZ 0.00000 0.00000 0.00000 0.00142 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00002 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 80 8 H 1S 0.00715 -0.00079 0.00006 0.00000 0.00000 81 2S 0.00572 -0.00187 0.00001 0.00000 0.00000 82 9 H 1S -0.00073 0.00260 0.00043 0.00276 0.00093 83 2S -0.00161 0.00249 0.00008 0.00067 0.00019 84 10 H 1S -0.00073 0.00260 0.00043 0.00276 0.00093 85 2S -0.00161 0.00249 0.00008 0.00067 0.00019 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00002 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.20922 77 2S 0.09868 0.12389 78 7 H 1S -0.00042 -0.00574 0.21271 79 2S -0.00656 -0.01609 0.10768 0.14147 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.20992 81 2S 0.00000 -0.00014 0.00001 0.00005 0.09765 82 9 H 1S 0.00000 0.00000 0.00000 0.00012 -0.00039 83 2S 0.00000 -0.00011 0.00005 0.00100 -0.00587 84 10 H 1S 0.00000 0.00000 0.00000 0.00012 -0.00039 85 2S 0.00002 0.00036 0.00005 0.00102 -0.00587 86 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S 0.00001 -0.00012 0.00000 -0.00002 0.00000 88 12 H 1S -0.00033 -0.00550 -0.00042 -0.00656 0.00000 89 2S -0.00550 -0.01577 -0.00575 -0.01611 0.00000 81 82 83 84 85 81 2S 0.12835 82 9 H 1S -0.00507 0.21111 83 2S -0.01309 0.10716 0.14348 84 10 H 1S -0.00507 -0.00041 -0.00702 0.21112 85 2S -0.01308 -0.00702 -0.02244 0.10717 0.14348 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 0.00001 0.00000 0.00001 88 12 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 89 2S -0.00014 0.00000 0.00036 0.00000 -0.00011 86 87 88 89 86 11 H 1S 0.19873 87 2S 0.05982 0.05548 88 12 H 1S 0.00000 0.00001 0.20922 89 2S -0.00001 -0.00012 0.09873 0.12395 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.72349 3 2PX 0.74117 4 2PY 0.73342 5 2PZ 0.56072 6 3S 0.38672 7 3PX 0.07123 8 3PY 0.09774 9 3PZ 0.34658 10 4XX 0.00283 11 4YY 0.00403 12 4ZZ -0.02466 13 4XY 0.01932 14 4XZ 0.00886 15 4YZ 0.00765 16 2 N 1S 1.99250 17 2S 0.84308 18 2PX 0.65210 19 2PY 0.93007 20 2PZ 0.71361 21 3S 0.95948 22 3PX 0.19217 23 3PY 0.45564 24 3PZ 0.47079 25 4XX 0.00631 26 4YY -0.01855 27 4ZZ -0.01883 28 4XY 0.02236 29 4XZ 0.01247 30 4YZ 0.00672 31 3 O 1S 1.99257 32 2S 0.91994 33 2PX 0.77250 34 2PY 0.96088 35 2PZ 1.14592 36 3S 0.96228 37 3PX 0.40894 38 3PY 0.56247 39 3PZ 0.75343 40 4XX 0.02223 41 4YY 0.00683 42 4ZZ -0.01320 43 4XY 0.01925 44 4XZ 0.00357 45 4YZ 0.00280 46 4 C 1S 1.99188 47 2S 0.67672 48 2PX 0.73091 49 2PY 0.69099 50 2PZ 0.72412 51 3S 0.63979 52 3PX 0.34069 53 3PY 0.29722 54 3PZ 0.38125 55 4XX 0.00519 56 4YY -0.00151 57 4ZZ 0.00516 58 4XY 0.00713 59 4XZ 0.00723 60 4YZ 0.00496 61 5 C 1S 1.99188 62 2S 0.67865 63 2PX 0.69768 64 2PY 0.72794 65 2PZ 0.71467 66 3S 0.64335 67 3PX 0.30831 68 3PY 0.35746 69 3PZ 0.35697 70 4XX -0.00158 71 4YY 0.00682 72 4ZZ 0.00469 73 4XY 0.00513 74 4XZ 0.01067 75 4YZ 0.00297 76 6 H 1S 0.51945 77 2S 0.29959 78 7 H 1S 0.52759 79 2S 0.32298 80 8 H 1S 0.52266 81 2S 0.30288 82 9 H 1S 0.52313 83 2S 0.31744 84 10 H 1S 0.52314 85 2S 0.31745 86 11 H 1S 0.47725 87 2S 0.10874 88 12 H 1S 0.51944 89 2S 0.29969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.589531 0.582897 -0.075315 0.343878 0.394797 -0.026141 2 N 0.582897 6.681712 0.119567 -0.063741 -0.069592 -0.006067 3 O -0.075315 0.119567 8.236212 -0.011105 0.004946 0.005692 4 C 0.343878 -0.063741 -0.011105 5.202298 -0.076286 0.368154 5 C 0.394797 -0.069592 0.004946 -0.076286 5.166962 0.002851 6 H -0.026141 -0.006067 0.005692 0.368154 0.002851 0.530463 7 H -0.027630 0.004015 0.000537 0.363557 -0.004179 -0.028820 8 H -0.027224 0.004947 -0.000182 0.005988 0.357543 -0.000148 9 H -0.032121 0.000456 -0.000045 0.000152 0.363091 -0.000107 10 H -0.032089 0.000464 -0.000045 0.000135 0.363053 0.000377 11 H 0.006453 -0.028700 0.234517 0.000554 -0.000409 -0.000122 12 H -0.026143 -0.006024 0.005617 0.368156 0.002836 -0.027093 7 8 9 10 11 12 1 C -0.027630 -0.027224 -0.032121 -0.032089 0.006453 -0.026143 2 N 0.004015 0.004947 0.000456 0.000464 -0.028700 -0.006024 3 O 0.000537 -0.000182 -0.000045 -0.000045 0.234517 0.005617 4 C 0.363557 0.005988 0.000152 0.000135 0.000554 0.368156 5 C -0.004179 0.357543 0.363091 0.363053 -0.000409 0.002836 6 H -0.028820 -0.000148 -0.000107 0.000377 -0.000122 -0.027093 7 H 0.569550 0.000063 0.001159 0.001185 -0.000025 -0.028847 8 H 0.000063 0.533565 -0.024429 -0.024423 -0.000016 -0.000148 9 H 0.001159 -0.024429 0.568923 -0.036900 0.000006 0.000382 10 H 0.001185 -0.024423 -0.036900 0.568930 0.000006 -0.000108 11 H -0.000025 -0.000016 0.000006 0.000006 0.373851 -0.000122 12 H -0.028847 -0.000148 0.000382 -0.000108 -0.000122 0.530624 Mulliken atomic charges: 1 1 C 0.329106 2 N -0.219935 3 O -0.520397 4 C -0.501740 5 C -0.505614 6 H 0.180960 7 H 0.149435 8 H 0.174463 9 H 0.159432 10 H 0.159415 11 H 0.414008 12 H 0.180868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329106 2 N -0.219935 3 O -0.106390 4 C 0.009523 5 C -0.012304 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.248624 2 N -0.015107 3 O -0.546875 4 C 0.016353 5 C 0.037573 6 H 0.005752 7 H -0.004108 8 H 0.011007 9 H -0.020031 10 H -0.020045 11 H 0.281294 12 H 0.005564 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.248624 2 N -0.015107 3 O -0.265581 4 C 0.023561 5 C 0.008504 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5214 Y= 0.4195 Z= -0.0002 Tot= 0.6692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0219 YY= -30.6262 ZZ= -30.9959 XY= 2.4248 XZ= 0.0021 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1928 YY= -1.4115 ZZ= -1.7812 XY= 2.4248 XZ= 0.0021 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6177 YYY= 0.0428 ZZZ= 0.0058 XYY= -4.8762 XXY= -9.8367 XXZ= -0.0091 XZZ= -2.3369 YZZ= 0.6090 YYZ= 0.0009 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.9841 YYYY= -198.2547 ZZZZ= -41.5423 XXXY= 30.1784 XXXZ= 0.0085 YYYX= 2.4108 YYYZ= 0.0019 ZZZX= 0.0017 ZZZY= 0.0113 XXYY= -78.7264 XXZZ= -62.2708 YYZZ= -39.3853 XXYZ= -0.0063 YYXZ= 0.0010 ZZXY= 0.4110 N-N= 1.778395356721D+02 E-N=-9.350877733746D+02 KE= 2.461583233022D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17529 29.03025 2 (A)--O -14.36635 21.96482 3 (A)--O -10.22198 15.88116 4 (A)--O -10.18580 15.88161 5 (A)--O -10.18385 15.88169 6 (A)--O -1.06266 2.44255 7 (A)--O -0.86233 2.05475 8 (A)--O -0.72868 1.63569 9 (A)--O -0.70111 1.35883 10 (A)--O -0.54020 1.84063 11 (A)--O -0.48802 1.58424 12 (A)--O -0.46228 1.54435 13 (A)--O -0.44362 1.01480 14 (A)--O -0.40220 1.52299 15 (A)--O -0.39601 1.02390 16 (A)--O -0.38929 1.32903 17 (A)--O -0.36818 1.73034 18 (A)--O -0.36334 1.28774 19 (A)--O -0.26549 2.11663 20 (A)--O -0.23954 1.95317 21 (A)--V 0.01779 1.77358 22 (A)--V 0.08025 1.50605 23 (A)--V 0.10560 1.05635 24 (A)--V 0.14020 1.50340 25 (A)--V 0.15780 0.87535 26 (A)--V 0.16095 1.26071 27 (A)--V 0.16768 1.02990 28 (A)--V 0.17357 1.84723 29 (A)--V 0.20173 1.07366 30 (A)--V 0.23419 1.81295 31 (A)--V 0.30239 1.55989 32 (A)--V 0.37798 1.66217 33 (A)--V 0.51043 2.05763 34 (A)--V 0.54506 1.81737 35 (A)--V 0.57818 2.42471 36 (A)--V 0.59860 1.76882 37 (A)--V 0.61807 2.16544 38 (A)--V 0.67022 2.51718 39 (A)--V 0.68777 2.12010 40 (A)--V 0.70542 2.29897 41 (A)--V 0.74562 2.30782 42 (A)--V 0.76436 2.48236 43 (A)--V 0.78401 2.76390 44 (A)--V 0.80081 2.67515 45 (A)--V 0.83203 2.36523 46 (A)--V 0.86151 2.56171 47 (A)--V 0.88124 2.64897 48 (A)--V 0.88983 2.50270 49 (A)--V 0.91900 2.50496 50 (A)--V 0.93249 2.49930 51 (A)--V 0.95296 2.73742 52 (A)--V 0.96755 2.72832 53 (A)--V 0.97185 3.20801 54 (A)--V 1.00351 2.92403 55 (A)--V 1.17210 2.45294 56 (A)--V 1.27171 2.50852 57 (A)--V 1.37066 2.38761 58 (A)--V 1.38724 2.53349 59 (A)--V 1.39631 2.57468 60 (A)--V 1.44228 2.98878 61 (A)--V 1.53309 2.70114 62 (A)--V 1.53530 2.66322 63 (A)--V 1.69966 2.88712 64 (A)--V 1.76221 2.82445 65 (A)--V 1.78983 3.18546 66 (A)--V 1.87395 3.26065 67 (A)--V 1.91413 3.10213 68 (A)--V 1.93163 3.24267 69 (A)--V 1.97435 3.28180 70 (A)--V 2.07714 3.32235 71 (A)--V 2.11781 3.75782 72 (A)--V 2.16398 3.62789 73 (A)--V 2.21895 3.56786 74 (A)--V 2.29150 3.67051 75 (A)--V 2.29452 3.56937 76 (A)--V 2.35735 3.85808 77 (A)--V 2.44504 3.67582 78 (A)--V 2.45988 3.90093 79 (A)--V 2.46905 3.94699 80 (A)--V 2.56124 3.84470 81 (A)--V 2.64715 4.33720 82 (A)--V 2.76438 4.52679 83 (A)--V 2.95678 4.80571 84 (A)--V 3.05819 4.68721 85 (A)--V 3.66346 10.01478 86 (A)--V 3.93775 10.20797 87 (A)--V 4.10693 10.16855 88 (A)--V 4.26981 10.26296 89 (A)--V 4.44935 10.17534 Total kinetic energy from orbitals= 2.461583233022D+02 Exact polarizability: 57.631 4.150 42.673 0.000 0.003 29.354 Approx polarizability: 82.630 10.253 59.056 0.000 0.005 41.126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012002 -0.000000466 -0.000009354 2 7 0.000006204 -0.000006866 0.000006443 3 8 0.000001440 -0.000002850 -0.000002574 4 6 0.000003669 0.000007922 0.000007032 5 6 -0.000000833 0.000000183 -0.000001502 6 1 0.000003597 0.000000675 -0.000001075 7 1 0.000002769 0.000004593 -0.000001090 8 1 -0.000006089 0.000000347 0.000001091 9 1 -0.000005674 0.000004076 0.000001612 10 1 -0.000005200 0.000003096 0.000001369 11 1 0.000004381 -0.000009878 -0.000000341 12 1 0.000007736 -0.000000832 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012002 RMS 0.000004880 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) 0.000000( 13) -0.000009( 25) 2 N 0.000006( 2) -0.000007( 14) 0.000006( 26) 3 O 0.000001( 3) -0.000003( 15) -0.000003( 27) 4 C 0.000004( 4) 0.000008( 16) 0.000007( 28) 5 C -0.000001( 5) 0.000000( 17) -0.000002( 29) 6 H 0.000004( 6) 0.000001( 18) -0.000001( 30) 7 H 0.000003( 7) 0.000005( 19) -0.000001( 31) 8 H -0.000006( 8) 0.000000( 20) 0.000001( 32) 9 H -0.000006( 9) 0.000004( 21) 0.000002( 33) 10 H -0.000005( 10) 0.000003( 22) 0.000001( 34) 11 H 0.000004( 11) -0.000010( 23) 0.000000( 35) 12 H 0.000008( 12) -0.000001( 24) -0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000012002 RMS 0.000004880 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8395356721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 177.8395356721 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.452495738 A.U. after 10 cycles Convg = 0.3520D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17301 -14.36634 -10.22226 -10.19025 -10.18437 Alpha occ. eigenvalues -- -1.06063 -0.86212 -0.73005 -0.70329 -0.54012 Alpha occ. eigenvalues -- -0.48792 -0.46215 -0.44527 -0.40315 -0.39865 Alpha occ. eigenvalues -- -0.39184 -0.36693 -0.36514 -0.26471 -0.23873 Alpha virt. eigenvalues -- 0.01744 0.08480 0.10130 0.14087 0.15388 Alpha virt. eigenvalues -- 0.15952 0.16373 0.17184 0.20052 0.23170 Alpha virt. eigenvalues -- 0.30036 0.37740 0.50798 0.54288 0.57704 Alpha virt. eigenvalues -- 0.59627 0.61645 0.66953 0.68654 0.70270 Alpha virt. eigenvalues -- 0.74591 0.76414 0.78740 0.80040 0.82998 Alpha virt. eigenvalues -- 0.86044 0.87862 0.88971 0.91490 0.93054 Alpha virt. eigenvalues -- 0.95288 0.96467 0.97427 1.00668 1.17221 Alpha virt. eigenvalues -- 1.27268 1.36777 1.38580 1.39618 1.44411 Alpha virt. eigenvalues -- 1.53426 1.53625 1.69948 1.76467 1.78873 Alpha virt. eigenvalues -- 1.87285 1.91237 1.93090 1.97314 2.07547 Alpha virt. eigenvalues -- 2.11765 2.16213 2.21794 2.29083 2.29321 Alpha virt. eigenvalues -- 2.35630 2.44478 2.45964 2.46989 2.56112 Alpha virt. eigenvalues -- 2.64703 2.76467 2.95703 3.05844 3.66602 Alpha virt. eigenvalues -- 3.93864 4.10524 4.26734 4.44802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.590747 0.582557 -0.075827 0.344337 0.393851 -0.025959 2 N 0.582557 6.674167 0.123549 -0.063097 -0.069938 -0.006127 3 O -0.075827 0.123549 8.227419 -0.010866 0.004986 0.005713 4 C 0.344337 -0.063097 -0.010866 5.202308 -0.077708 0.368903 5 C 0.393851 -0.069938 0.004986 -0.077708 5.172967 0.002907 6 H -0.025959 -0.006127 0.005713 0.368903 0.002907 0.525379 7 H -0.028129 0.004088 0.000548 0.361534 -0.004461 -0.029209 8 H -0.026653 0.005456 -0.000188 0.005997 0.356536 -0.000147 9 H -0.032494 0.000412 -0.000043 0.000335 0.361815 -0.000117 10 H -0.032463 0.000420 -0.000043 0.000318 0.361777 0.000398 11 H 0.006426 -0.028304 0.235503 0.000528 -0.000408 -0.000120 12 H -0.025964 -0.006085 0.005638 0.368901 0.002892 -0.026414 7 8 9 10 11 12 1 C -0.028129 -0.026653 -0.032494 -0.032463 0.006426 -0.025964 2 N 0.004088 0.005456 0.000412 0.000420 -0.028304 -0.006085 3 O 0.000548 -0.000188 -0.000043 -0.000043 0.235503 0.005638 4 C 0.361534 0.005997 0.000335 0.000318 0.000528 0.368901 5 C -0.004461 0.356536 0.361815 0.361777 -0.000408 0.002892 6 H -0.029209 -0.000147 -0.000117 0.000398 -0.000120 -0.026414 7 H 0.580894 0.000071 0.001172 0.001198 -0.000025 -0.029242 8 H 0.000071 0.534919 -0.024704 -0.024698 -0.000016 -0.000147 9 H 0.001172 -0.024704 0.578143 -0.038432 0.000006 0.000404 10 H 0.001198 -0.024698 -0.038432 0.578150 0.000006 -0.000118 11 H -0.000025 -0.000016 0.000006 0.000006 0.367479 -0.000120 12 H -0.029242 -0.000147 0.000404 -0.000118 -0.000120 0.525592 Mulliken atomic charges: 1 1 C 0.329571 2 N -0.217099 3 O -0.516390 4 C -0.501492 5 C -0.505216 6 H 0.184794 7 H 0.141562 8 H 0.173574 9 H 0.153502 10 H 0.153486 11 H 0.419045 12 H 0.184663 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329571 2 N -0.217099 3 O -0.097345 4 C 0.009526 5 C -0.024654 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.240051 2 N -0.010909 3 O -0.542721 4 C 0.016739 5 C 0.045930 6 H 0.008413 7 H -0.010013 8 H 0.009507 9 H -0.027284 10 H -0.027298 11 H 0.289394 12 H 0.008192 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.240051 2 N -0.010909 3 O -0.253327 4 C 0.023331 5 C 0.000855 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.1661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2443 Y= 0.3995 Z= -0.0002 Tot= 0.4683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1069 YY= -30.6378 ZZ= -31.0174 XY= 2.4521 XZ= 0.0023 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1471 YY= -1.3838 ZZ= -1.7634 XY= 2.4521 XZ= 0.0023 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3308 YYY= -0.0153 ZZZ= 0.0059 XYY= -5.2689 XXY= -9.9013 XXZ= -0.0091 XZZ= -2.5513 YZZ= 0.6339 YYZ= 0.0010 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291.9513 YYYY= -198.4677 ZZZZ= -41.6088 XXXY= 30.7597 XXXZ= 0.0090 YYYX= 2.2503 YYYZ= 0.0022 ZZZX= 0.0019 ZZZY= 0.0114 XXYY= -78.9506 XXZZ= -62.5531 YYZZ= -39.3303 XXYZ= -0.0061 YYXZ= 0.0017 ZZXY= 0.4201 N-N= 1.778395356721D+02 E-N=-9.350624601582D+02 KE= 2.461542049810D+02 Exact polarizability: 57.753 4.156 42.690 0.000 0.003 29.385 Approx polarizability: 82.990 10.277 59.099 -0.001 0.005 41.165 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457014 0.000156825 0.000009571 2 7 -0.001222043 0.000915209 -0.000006365 3 8 0.002269570 -0.001081701 0.000002284 4 6 -0.000123377 -0.000138154 -0.000006386 5 6 -0.000004301 -0.000001291 0.000001705 6 1 -0.000075142 0.000005887 0.000103905 7 1 0.000182290 0.000129609 -0.000000389 8 1 -0.000104226 -0.000059225 -0.000000599 9 1 0.000114113 0.000021737 0.000186744 10 1 0.000114396 0.000020783 -0.000189070 11 1 -0.000615561 0.000027511 0.000000442 12 1 -0.000078705 0.000002810 -0.000101842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269570 RMS 0.000513559 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8395356721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 177.8395356721 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.453270920 A.U. after 10 cycles Convg = 0.3359D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17762 -14.36638 -10.22169 -10.18334 -10.18137 Alpha occ. eigenvalues -- -1.06473 -0.86258 -0.72745 -0.69885 -0.54038 Alpha occ. eigenvalues -- -0.48823 -0.46241 -0.44222 -0.40153 -0.39322 Alpha occ. eigenvalues -- -0.38640 -0.36944 -0.36147 -0.26627 -0.24033 Alpha virt. eigenvalues -- 0.01813 0.07542 0.10955 0.13944 0.16126 Alpha virt. eigenvalues -- 0.16210 0.17155 0.17628 0.20340 0.23657 Alpha virt. eigenvalues -- 0.30449 0.37857 0.51285 0.54716 0.57915 Alpha virt. eigenvalues -- 0.60097 0.61978 0.67089 0.68901 0.70804 Alpha virt. eigenvalues -- 0.74546 0.76454 0.78061 0.80110 0.83409 Alpha virt. eigenvalues -- 0.86211 0.88437 0.88987 0.92294 0.93442 Alpha virt. eigenvalues -- 0.95222 0.96950 0.97134 1.00053 1.17197 Alpha virt. eigenvalues -- 1.27069 1.37357 1.38852 1.39656 1.44046 Alpha virt. eigenvalues -- 1.53191 1.53436 1.69980 1.75973 1.79091 Alpha virt. eigenvalues -- 1.87502 1.91588 1.93233 1.97558 2.07877 Alpha virt. eigenvalues -- 2.11792 2.16585 2.21995 2.29214 2.29582 Alpha virt. eigenvalues -- 2.35840 2.44535 2.45940 2.46891 2.56136 Alpha virt. eigenvalues -- 2.64727 2.76408 2.95653 3.05795 3.66087 Alpha virt. eigenvalues -- 3.93686 4.10857 4.27228 4.45070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.588742 0.583064 -0.074780 0.343394 0.395494 -0.026326 2 N 0.583064 6.689563 0.115457 -0.064406 -0.069251 -0.006005 3 O -0.074780 0.115457 8.245089 -0.011339 0.004906 0.005670 4 C 0.343394 -0.064406 -0.011339 5.202511 -0.074894 0.367373 5 C 0.395494 -0.069251 0.004906 -0.074894 5.161548 0.002795 6 H -0.026326 -0.006005 0.005670 0.367373 0.002795 0.535597 7 H -0.027132 0.003944 0.000527 0.365421 -0.003904 -0.028428 8 H -0.027779 0.004447 -0.000177 0.005982 0.358500 -0.000148 9 H -0.031753 0.000500 -0.000046 -0.000025 0.364245 -0.000098 10 H -0.031720 0.000508 -0.000047 -0.000042 0.364207 0.000356 11 H 0.006477 -0.029087 0.233446 0.000580 -0.000410 -0.000125 12 H -0.026326 -0.005960 0.005596 0.367381 0.002779 -0.027781 7 8 9 10 11 12 1 C -0.027132 -0.027779 -0.031753 -0.031720 0.006477 -0.026326 2 N 0.003944 0.004447 0.000500 0.000508 -0.029087 -0.005960 3 O 0.000527 -0.000177 -0.000046 -0.000047 0.233446 0.005596 4 C 0.365421 0.005982 -0.000025 -0.000042 0.000580 0.367381 5 C -0.003904 0.358500 0.364245 0.364207 -0.000410 0.002779 6 H -0.028428 -0.000148 -0.000098 0.000356 -0.000125 -0.027781 7 H 0.558409 0.000056 0.001147 0.001172 -0.000026 -0.028449 8 H 0.000056 0.532224 -0.024153 -0.024148 -0.000016 -0.000148 9 H 0.001147 -0.024153 0.559895 -0.035419 0.000007 0.000361 10 H 0.001172 -0.024148 -0.035419 0.559901 0.000007 -0.000099 11 H -0.000026 -0.000016 0.000007 0.000007 0.380353 -0.000124 12 H -0.028449 -0.000148 0.000361 -0.000099 -0.000124 0.535704 Mulliken atomic charges: 1 1 C 0.328644 2 N -0.222776 3 O -0.524303 4 C -0.501937 5 C -0.506017 6 H 0.177120 7 H 0.157263 8 H 0.175360 9 H 0.165339 10 H 0.165323 11 H 0.408917 12 H 0.177066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.328644 2 N -0.222776 3 O -0.115385 4 C 0.009512 5 C 0.000005 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.257078 2 N -0.019215 3 O -0.551006 4 C 0.016024 5 C 0.029322 6 H 0.003074 7 H 0.001754 8 H 0.012542 9 H -0.012821 10 H -0.012837 11 H 0.273166 12 H 0.002920 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.257078 2 N -0.019215 3 O -0.277840 4 C 0.023772 5 C 0.016205 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 453.9931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7980 Y= 0.4394 Z= -0.0002 Tot= 0.9109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9388 YY= -30.6154 ZZ= -30.9751 XY= 2.3966 XZ= 0.0019 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2377 YY= -1.4390 ZZ= -1.7987 XY= 2.3966 XZ= 0.0019 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9080 YYY= 0.0998 ZZZ= 0.0058 XYY= -4.4839 XXY= -9.7716 XXZ= -0.0091 XZZ= -2.1237 YZZ= 0.5841 YYZ= 0.0009 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.0480 YYYY= -198.0488 ZZZZ= -41.4784 XXXY= 29.5917 XXXZ= 0.0080 YYYX= 2.5677 YYYZ= 0.0017 ZZZX= 0.0015 ZZZY= 0.0113 XXYY= -78.5086 XXZZ= -61.9929 YYZZ= -39.4417 XXYZ= -0.0065 YYXZ= 0.0002 ZZXY= 0.4016 N-N= 1.778395356721D+02 E-N=-9.351127742151D+02 KE= 2.461624457079D+02 Exact polarizability: 57.523 4.141 42.657 0.001 0.004 29.323 Approx polarizability: 82.304 10.225 59.014 0.000 0.006 41.089 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507728 -0.000133587 0.000011112 2 7 0.001210740 -0.000960238 -0.000006961 3 8 -0.002283709 0.001102262 0.000002843 4 6 0.000101750 0.000142371 -0.000008788 5 6 -0.000019886 -0.000002323 0.000001415 6 1 0.000063458 -0.000007416 -0.000105654 7 1 -0.000173286 -0.000120074 0.000001672 8 1 0.000112591 0.000064310 -0.000000562 9 1 -0.000088678 -0.000002799 -0.000178116 10 1 -0.000088486 -0.000003967 0.000175780 11 1 0.000595185 -0.000066563 0.000000288 12 1 0.000062592 -0.000011975 0.000106971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283709 RMS 0.000517853 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8395356721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 177.8395356721 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.452544695 A.U. after 10 cycles Convg = 0.2628D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17487 -14.36593 -10.22171 -10.18761 -10.18409 Alpha occ. eigenvalues -- -1.06215 -0.86199 -0.72958 -0.70177 -0.53961 Alpha occ. eigenvalues -- -0.48887 -0.46278 -0.44438 -0.40343 -0.39672 Alpha occ. eigenvalues -- -0.38873 -0.36858 -0.36392 -0.26470 -0.23926 Alpha virt. eigenvalues -- 0.01784 0.08189 0.10466 0.13834 0.15655 Alpha virt. eigenvalues -- 0.15771 0.17012 0.17436 0.19932 0.23282 Alpha virt. eigenvalues -- 0.30179 0.37795 0.50924 0.54515 0.57701 Alpha virt. eigenvalues -- 0.59786 0.61810 0.67052 0.68711 0.70568 Alpha virt. eigenvalues -- 0.74702 0.76380 0.78448 0.80181 0.83138 Alpha virt. eigenvalues -- 0.85896 0.88146 0.88925 0.92112 0.92953 Alpha virt. eigenvalues -- 0.95176 0.96883 0.97155 1.00266 1.17138 Alpha virt. eigenvalues -- 1.27204 1.37109 1.38720 1.39651 1.44223 Alpha virt. eigenvalues -- 1.53228 1.53523 1.69996 1.76229 1.78912 Alpha virt. eigenvalues -- 1.87291 1.91388 1.93182 1.97487 2.07693 Alpha virt. eigenvalues -- 2.11757 2.16435 2.21678 2.28946 2.29505 Alpha virt. eigenvalues -- 2.35748 2.44553 2.45968 2.46906 2.56111 Alpha virt. eigenvalues -- 2.64684 2.76518 2.95734 3.05844 3.66391 Alpha virt. eigenvalues -- 3.93851 4.10652 4.26887 4.44875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.593130 0.583345 -0.074971 0.339322 0.394970 -0.026175 2 N 0.583345 6.673070 0.119172 -0.063321 -0.069074 -0.005984 3 O -0.074971 0.119172 8.239151 -0.011310 0.004954 0.005810 4 C 0.339322 -0.063321 -0.011310 5.210029 -0.077548 0.367583 5 C 0.394970 -0.069074 0.004954 -0.077548 5.166185 0.002861 6 H -0.026175 -0.005984 0.005810 0.367583 0.002861 0.536009 7 H -0.027383 0.003945 0.000552 0.362375 -0.004028 -0.029422 8 H -0.026820 0.004759 -0.000179 0.005977 0.359525 -0.000145 9 H -0.032561 0.000451 -0.000046 0.000169 0.362703 -0.000107 10 H -0.032527 0.000458 -0.000046 0.000151 0.362663 0.000379 11 H 0.006417 -0.028680 0.235589 0.000529 -0.000399 -0.000124 12 H -0.026175 -0.005942 0.005734 0.367585 0.002847 -0.027821 7 8 9 10 11 12 1 C -0.027383 -0.026820 -0.032561 -0.032527 0.006417 -0.026175 2 N 0.003945 0.004759 0.000451 0.000458 -0.028680 -0.005942 3 O 0.000552 -0.000179 -0.000046 -0.000046 0.235589 0.005734 4 C 0.362375 0.005977 0.000169 0.000151 0.000529 0.367585 5 C -0.004028 0.359525 0.362703 0.362663 -0.000399 0.002847 6 H -0.029422 -0.000145 -0.000107 0.000379 -0.000124 -0.027821 7 H 0.576306 0.000055 0.001188 0.001215 -0.000025 -0.029452 8 H 0.000055 0.521062 -0.023817 -0.023812 -0.000016 -0.000146 9 H 0.001188 -0.023817 0.571721 -0.037424 0.000006 0.000384 10 H 0.001215 -0.023812 -0.037424 0.571726 0.000006 -0.000108 11 H -0.000025 -0.000016 0.000006 0.000006 0.369501 -0.000123 12 H -0.029452 -0.000146 0.000384 -0.000108 -0.000123 0.536179 Mulliken atomic charges: 1 1 C 0.329428 2 N -0.212199 3 O -0.524411 4 C -0.501539 5 C -0.505658 6 H 0.177137 7 H 0.144675 8 H 0.183558 9 H 0.157333 10 H 0.157318 11 H 0.417319 12 H 0.177039 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329428 2 N -0.212199 3 O -0.107091 4 C -0.002689 5 C -0.007448 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.244437 2 N -0.005767 3 O -0.552344 4 C 0.021068 5 C 0.036420 6 H 0.001519 7 H -0.008650 8 H 0.018308 9 H -0.021350 10 H -0.021365 11 H 0.286406 12 H 0.001317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.244437 2 N -0.005767 3 O -0.265938 4 C 0.015254 5 C 0.012013 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.1055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5014 Y= 0.2147 Z= -0.0002 Tot= 0.5455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9889 YY= -30.6662 ZZ= -31.0255 XY= 2.3701 XZ= 0.0021 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2379 YY= -1.4393 ZZ= -1.7986 XY= 2.3701 XZ= 0.0021 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7897 YYY= -0.9258 ZZZ= 0.0057 XYY= -4.8204 XXY= -10.2662 XXZ= -0.0090 XZZ= -2.3583 YZZ= 0.4811 YYZ= 0.0009 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.6637 YYYY= -198.9251 ZZZZ= -41.6421 XXXY= 29.9426 XXXZ= 0.0086 YYYX= 1.9479 YYYZ= 0.0018 ZZZX= 0.0017 ZZZY= 0.0109 XXYY= -78.4557 XXZZ= -62.3301 YYZZ= -39.5006 XXYZ= -0.0060 YYXZ= 0.0011 ZZXY= 0.4154 N-N= 1.778395356721D+02 E-N=-9.350781278882D+02 KE= 2.461579134311D+02 Exact polarizability: 57.639 4.166 42.611 0.000 0.003 29.410 Approx polarizability: 82.706 10.313 58.981 -0.001 0.005 41.201 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217819 -0.000878146 0.000009711 2 7 -0.000160381 0.000857594 -0.000006753 3 8 0.000160599 0.000180299 0.000002466 4 6 -0.000326640 0.000210071 -0.000006529 5 6 -0.000044077 0.000016566 0.000001733 6 1 -0.000058800 -0.000012817 -0.000100234 7 1 0.000183363 -0.000019141 -0.000000069 8 1 0.000038959 0.000185019 -0.000000604 9 1 0.000025331 -0.000086445 0.000090551 10 1 0.000025501 -0.000087403 -0.000092857 11 1 -0.000001298 -0.000349537 0.000000451 12 1 -0.000060377 -0.000016062 0.000102135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878146 RMS 0.000238307 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8395356721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 177.8395356721 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.453168543 A.U. after 10 cycles Convg = 0.2616D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17574 -14.36679 -10.22225 -10.18753 -10.18010 Alpha occ. eigenvalues -- -1.06318 -0.86270 -0.72811 -0.70017 -0.54082 Alpha occ. eigenvalues -- -0.48720 -0.46190 -0.44309 -0.40144 -0.39532 Alpha occ. eigenvalues -- -0.38951 -0.36760 -0.36253 -0.26627 -0.23983 Alpha virt. eigenvalues -- 0.01772 0.07843 0.10613 0.14185 0.15874 Alpha virt. eigenvalues -- 0.16361 0.16511 0.17406 0.20446 0.23551 Alpha virt. eigenvalues -- 0.30310 0.37802 0.51158 0.54477 0.57918 Alpha virt. eigenvalues -- 0.59943 0.61816 0.66988 0.68848 0.70519 Alpha virt. eigenvalues -- 0.74414 0.76496 0.78352 0.79982 0.83266 Alpha virt. eigenvalues -- 0.86363 0.88138 0.89026 0.91672 0.93549 Alpha virt. eigenvalues -- 0.95387 0.96670 0.97221 1.00455 1.17281 Alpha virt. eigenvalues -- 1.27140 1.37022 1.38715 1.39621 1.44230 Alpha virt. eigenvalues -- 1.53392 1.53537 1.69933 1.76213 1.79052 Alpha virt. eigenvalues -- 1.87496 1.91435 1.93143 1.97383 2.07735 Alpha virt. eigenvalues -- 2.11804 2.16358 2.22107 2.29347 2.29409 Alpha virt. eigenvalues -- 2.35722 2.44456 2.46008 2.46905 2.56137 Alpha virt. eigenvalues -- 2.64746 2.76356 2.95622 3.05794 3.66300 Alpha virt. eigenvalues -- 3.93698 4.10727 4.27074 4.44998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.586523 0.582280 -0.075641 0.348003 0.394575 -0.026105 2 N 0.582280 6.690562 0.119923 -0.064145 -0.070141 -0.006149 3 O -0.075641 0.119923 8.233307 -0.010909 0.004939 0.005578 4 C 0.348003 -0.064145 -0.010909 5.195221 -0.075053 0.368668 5 C 0.394575 -0.070141 0.004939 -0.075053 5.168038 0.002843 6 H -0.026105 -0.006149 0.005578 0.368668 0.002843 0.524995 7 H -0.027861 0.004084 0.000522 0.364660 -0.004326 -0.028225 8 H -0.027618 0.005137 -0.000186 0.006000 0.355317 -0.000150 9 H -0.031681 0.000462 -0.000044 0.000136 0.363475 -0.000108 10 H -0.031653 0.000470 -0.000044 0.000120 0.363439 0.000375 11 H 0.006492 -0.028720 0.233403 0.000579 -0.000419 -0.000121 12 H -0.026109 -0.006104 0.005504 0.368669 0.002827 -0.026383 7 8 9 10 11 12 1 C -0.027861 -0.027618 -0.031681 -0.031653 0.006492 -0.026109 2 N 0.004084 0.005137 0.000462 0.000470 -0.028720 -0.006104 3 O 0.000522 -0.000186 -0.000044 -0.000044 0.233403 0.005504 4 C 0.364660 0.006000 0.000136 0.000120 0.000579 0.368669 5 C -0.004326 0.355317 0.363475 0.363439 -0.000419 0.002827 6 H -0.028225 -0.000150 -0.000108 0.000375 -0.000121 -0.026383 7 H 0.562883 0.000072 0.001131 0.001156 -0.000026 -0.028249 8 H 0.000072 0.546393 -0.025044 -0.025038 -0.000016 -0.000150 9 H 0.001131 -0.025044 0.566124 -0.036380 0.000006 0.000380 10 H 0.001156 -0.025038 -0.036380 0.566131 0.000006 -0.000109 11 H -0.000026 -0.000016 0.000006 0.000006 0.378258 -0.000120 12 H -0.028249 -0.000150 0.000380 -0.000109 -0.000120 0.525147 Mulliken atomic charges: 1 1 C 0.328795 2 N -0.227660 3 O -0.516353 4 C -0.501951 5 C -0.505516 6 H 0.184783 7 H 0.154178 8 H 0.165283 9 H 0.161542 10 H 0.161525 11 H 0.410676 12 H 0.184696 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.328795 2 N -0.227660 3 O -0.105677 4 C 0.021707 5 C -0.017166 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.252858 2 N -0.024541 3 O -0.541366 4 C 0.011579 5 C 0.038793 6 H 0.009986 7 H 0.000430 8 H 0.003634 9 H -0.018682 10 H -0.018697 11 H 0.276192 12 H 0.009813 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252858 2 N -0.024541 3 O -0.265174 4 C 0.031808 5 C 0.005048 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.0530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5413 Y= 0.6246 Z= -0.0002 Tot= 0.8265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0553 YY= -30.5881 ZZ= -30.9666 XY= 2.4798 XZ= 0.0021 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1480 YY= -1.3848 ZZ= -1.7632 XY= 2.4798 XZ= 0.0021 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.4452 YYY= 1.0128 ZZZ= 0.0060 XYY= -4.9340 XXY= -9.4060 XXZ= -0.0092 XZZ= -2.3154 YZZ= 0.7369 YYZ= 0.0010 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291.3097 YYYY= -197.6040 ZZZZ= -41.4433 XXXY= 30.4143 XXXZ= 0.0083 YYYX= 2.8777 YYYZ= 0.0021 ZZZX= 0.0017 ZZZY= 0.0117 XXYY= -79.0040 XXZZ= -62.2120 YYZZ= -39.2718 XXYZ= -0.0067 YYXZ= 0.0008 ZZXY= 0.4068 N-N= 1.778395356721D+02 E-N=-9.350971433765D+02 KE= 2.461587144959D+02 Exact polarizability: 57.624 4.133 42.744 0.000 0.004 29.296 Approx polarizability: 82.558 10.195 59.149 0.000 0.006 41.053 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196778 0.000901127 0.000010983 2 7 0.000154104 -0.000901821 -0.000006575 3 8 -0.000154842 -0.000172892 0.000002654 4 6 0.000316480 -0.000206191 -0.000008771 5 6 0.000049944 0.000003315 0.000001392 6 1 0.000045910 0.000018409 0.000094411 7 1 -0.000186160 0.000033080 0.000001374 8 1 -0.000029012 -0.000206458 -0.000000556 9 1 -0.000021975 0.000101352 -0.000091294 10 1 -0.000021669 0.000100189 0.000088932 11 1 0.000000979 0.000315809 0.000000280 12 1 0.000043020 0.000014081 -0.000092828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901821 RMS 0.000242989 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8395356721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 177.8395356721 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.452832988 A.U. after 8 cycles Convg = 0.9482D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17530 -14.36636 -10.22198 -10.18581 -10.18385 Alpha occ. eigenvalues -- -1.06266 -0.86234 -0.72868 -0.70112 -0.54021 Alpha occ. eigenvalues -- -0.48802 -0.46228 -0.44363 -0.40221 -0.39604 Alpha occ. eigenvalues -- -0.38927 -0.36819 -0.36334 -0.26549 -0.23954 Alpha virt. eigenvalues -- 0.01778 0.08025 0.10554 0.14003 0.15776 Alpha virt. eigenvalues -- 0.16098 0.16767 0.17368 0.20184 0.23418 Alpha virt. eigenvalues -- 0.30239 0.37798 0.51042 0.54506 0.57818 Alpha virt. eigenvalues -- 0.59859 0.61807 0.67021 0.68775 0.70543 Alpha virt. eigenvalues -- 0.74561 0.76436 0.78399 0.80082 0.83203 Alpha virt. eigenvalues -- 0.86147 0.88117 0.88987 0.91901 0.93250 Alpha virt. eigenvalues -- 0.95295 0.96756 0.97186 1.00353 1.17211 Alpha virt. eigenvalues -- 1.27171 1.37066 1.38724 1.39630 1.44227 Alpha virt. eigenvalues -- 1.53308 1.53530 1.69966 1.76221 1.78982 Alpha virt. eigenvalues -- 1.87394 1.91412 1.93162 1.97434 2.07714 Alpha virt. eigenvalues -- 2.11781 2.16398 2.21895 2.29149 2.29452 Alpha virt. eigenvalues -- 2.35735 2.44504 2.45987 2.46904 2.56123 Alpha virt. eigenvalues -- 2.64715 2.76437 2.95678 3.05819 3.66346 Alpha virt. eigenvalues -- 3.93775 4.10692 4.26980 4.44935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.589610 0.582848 -0.075318 0.343866 0.394790 -0.025812 2 N 0.582848 6.681752 0.119566 -0.063736 -0.069588 -0.005931 3 O -0.075318 0.119566 8.236216 -0.011106 0.004946 0.005603 4 C 0.343866 -0.063736 -0.011106 5.202401 -0.076284 0.369627 5 C 0.394790 -0.069588 0.004946 -0.076284 5.167067 0.002782 6 H -0.025812 -0.005931 0.005603 0.369627 0.002782 0.520548 7 H -0.027630 0.004015 0.000537 0.363573 -0.004178 -0.028022 8 H -0.027222 0.004946 -0.000182 0.005989 0.357550 -0.000145 9 H -0.032691 0.000550 -0.000045 0.000070 0.361087 -0.000107 10 H -0.031525 0.000373 -0.000044 0.000215 0.364918 0.000369 11 H 0.006452 -0.028700 0.234518 0.000554 -0.000409 -0.000123 12 H -0.026475 -0.006163 0.005706 0.366548 0.002906 -0.027091 7 8 9 10 11 12 1 C -0.027630 -0.027222 -0.032691 -0.031525 0.006452 -0.026475 2 N 0.004015 0.004946 0.000550 0.000373 -0.028700 -0.006163 3 O 0.000537 -0.000182 -0.000045 -0.000044 0.234518 0.005706 4 C 0.363573 0.005989 0.000070 0.000215 0.000554 0.366548 5 C -0.004178 0.357550 0.361087 0.364918 -0.000409 0.002906 6 H -0.028022 -0.000145 -0.000107 0.000369 -0.000123 -0.027091 7 H 0.569504 0.000063 0.001177 0.001166 -0.000025 -0.029651 8 H 0.000063 0.533560 -0.025201 -0.023659 -0.000016 -0.000151 9 H 0.001177 -0.025201 0.579799 -0.036896 0.000007 0.000391 10 H 0.001166 -0.023659 -0.036896 0.558237 0.000006 -0.000109 11 H -0.000025 -0.000016 0.000007 0.000006 0.373847 -0.000122 12 H -0.029651 -0.000151 0.000391 -0.000109 -0.000122 0.540748 Mulliken atomic charges: 1 1 C 0.329108 2 N -0.219931 3 O -0.520397 4 C -0.501716 5 C -0.505588 6 H 0.188302 7 H 0.149469 8 H 0.174470 9 H 0.151859 10 H 0.166950 11 H 0.414011 12 H 0.173462 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329108 2 N -0.219931 3 O -0.106386 4 C 0.009518 5 C -0.012309 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.248622 2 N -0.015129 3 O -0.546887 4 C 0.016383 5 C 0.037612 6 H 0.011285 7 H -0.004087 8 H 0.011017 9 H -0.026201 10 H -0.013903 11 H 0.281321 12 H -0.000032 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.248622 2 N -0.015129 3 O -0.265566 4 C 0.023549 5 C 0.008525 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.0791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5213 Y= 0.4193 Z= -0.1412 Tot= 0.6838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0221 YY= -30.6263 ZZ= -30.9966 XY= 2.4250 XZ= -0.0857 YZ= -0.0504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1929 YY= -1.4113 ZZ= -1.7816 XY= 2.4250 XZ= -0.0857 YZ= -0.0504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6194 YYY= 0.0419 ZZZ= -0.2552 XYY= -4.8758 XXY= -9.8367 XXZ= -0.3874 XZZ= -2.3375 YZZ= 0.6082 YYZ= -0.2399 XYZ= 0.0505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.9888 YYYY= -198.2561 ZZZZ= -41.5454 XXXY= 30.1791 XXXZ= -0.6681 YYYX= 2.4120 YYYZ= -0.3156 ZZZX= -0.2133 ZZZY= -0.1226 XXYY= -78.7258 XXZZ= -62.2729 YYZZ= -39.3873 XXYZ= 0.0546 YYXZ= -0.0071 ZZXY= 0.4113 N-N= 1.778395356721D+02 E-N=-9.350876334462D+02 KE= 2.461583009968D+02 Exact polarizability: 57.631 4.150 42.673 0.031 0.060 29.354 Approx polarizability: 82.631 10.253 59.056 0.029 0.082 41.128 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007900 0.000007713 -0.000027139 2 7 -0.000000698 -0.000009402 0.000415805 3 8 0.000001000 -0.000004047 0.000649692 4 6 -0.000000913 0.000001485 -0.000195914 5 6 -0.000005466 -0.000003461 -0.000226088 6 1 0.000128455 -0.000031891 0.000044689 7 1 -0.000006329 0.000002209 -0.000127735 8 1 0.000005094 0.000003858 -0.000150307 9 1 0.000125130 0.000140521 0.000113502 10 1 -0.000115162 -0.000124856 0.000096265 11 1 0.000002937 -0.000010217 -0.000656358 12 1 -0.000141949 0.000028088 0.000063589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656358 RMS 0.000189026 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8395356721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 177.8395356721 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.452832684 A.U. after 8 cycles Convg = 0.7115D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17530 -14.36636 -10.22198 -10.18581 -10.18385 Alpha occ. eigenvalues -- -1.06266 -0.86234 -0.72868 -0.70112 -0.54021 Alpha occ. eigenvalues -- -0.48802 -0.46228 -0.44363 -0.40222 -0.39603 Alpha occ. eigenvalues -- -0.38927 -0.36819 -0.36334 -0.26549 -0.23954 Alpha virt. eigenvalues -- 0.01779 0.08025 0.10554 0.14003 0.15775 Alpha virt. eigenvalues -- 0.16100 0.16767 0.17368 0.20183 0.23418 Alpha virt. eigenvalues -- 0.30238 0.37798 0.51042 0.54505 0.57819 Alpha virt. eigenvalues -- 0.59858 0.61808 0.67021 0.68774 0.70545 Alpha virt. eigenvalues -- 0.74561 0.76436 0.78400 0.80081 0.83203 Alpha virt. eigenvalues -- 0.86149 0.88118 0.88986 0.91901 0.93249 Alpha virt. eigenvalues -- 0.95296 0.96756 0.97186 1.00352 1.17210 Alpha virt. eigenvalues -- 1.27171 1.37065 1.38725 1.39630 1.44228 Alpha virt. eigenvalues -- 1.53309 1.53530 1.69966 1.76221 1.78983 Alpha virt. eigenvalues -- 1.87394 1.91412 1.93162 1.97434 2.07714 Alpha virt. eigenvalues -- 2.11781 2.16398 2.21895 2.29149 2.29452 Alpha virt. eigenvalues -- 2.35735 2.44504 2.45987 2.46905 2.56124 Alpha virt. eigenvalues -- 2.64715 2.76437 2.95678 3.05819 3.66346 Alpha virt. eigenvalues -- 3.93775 4.10692 4.26980 4.44935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.589615 0.582842 -0.075317 0.343876 0.394788 -0.026470 2 N 0.582842 6.681761 0.119566 -0.063739 -0.069590 -0.006208 3 O -0.075317 0.119566 8.236211 -0.011106 0.004946 0.005782 4 C 0.343876 -0.063739 -0.011106 5.202393 -0.076285 0.366553 5 C 0.394788 -0.069590 0.004946 -0.076285 5.167073 0.002922 6 H -0.026470 -0.006208 0.005782 0.366553 0.002922 0.540549 7 H -0.027630 0.004016 0.000537 0.363556 -0.004181 -0.029626 8 H -0.027222 0.004946 -0.000182 0.005989 0.357550 -0.000151 9 H -0.031557 0.000365 -0.000044 0.000232 0.364956 -0.000108 10 H -0.032659 0.000558 -0.000045 0.000053 0.361049 0.000385 11 H 0.006452 -0.028700 0.234517 0.000554 -0.000409 -0.000122 12 H -0.025811 -0.005888 0.005529 0.369633 0.002768 -0.027086 7 8 9 10 11 12 1 C -0.027630 -0.027222 -0.031557 -0.032659 0.006452 -0.025811 2 N 0.004016 0.004946 0.000365 0.000558 -0.028700 -0.005888 3 O 0.000537 -0.000182 -0.000044 -0.000045 0.234517 0.005529 4 C 0.363556 0.005989 0.000232 0.000053 0.000554 0.369633 5 C -0.004181 0.357550 0.364956 0.361049 -0.000409 0.002768 6 H -0.029626 -0.000151 -0.000108 0.000385 -0.000122 -0.027086 7 H 0.569581 0.000063 0.001140 0.001204 -0.000025 -0.028051 8 H 0.000063 0.533559 -0.023665 -0.025196 -0.000016 -0.000145 9 H 0.001140 -0.023665 0.558229 -0.036896 0.000006 0.000374 10 H 0.001204 -0.025196 -0.036896 0.579805 0.000007 -0.000108 11 H -0.000025 -0.000016 0.000006 0.000007 0.373851 -0.000122 12 H -0.028051 -0.000145 0.000374 -0.000108 -0.000122 0.520671 Mulliken atomic charges: 1 1 C 0.329092 2 N -0.219929 3 O -0.520392 4 C -0.501708 5 C -0.505585 6 H 0.173581 7 H 0.149416 8 H 0.174470 9 H 0.166967 10 H 0.151844 11 H 0.414008 12 H 0.188237 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329092 2 N -0.219929 3 O -0.106384 4 C 0.009525 5 C -0.012304 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.248622 2 N -0.015134 3 O -0.546881 4 C 0.016366 5 C 0.037612 6 H 0.000183 7 H -0.004124 8 H 0.011018 9 H -0.013887 10 H -0.026215 11 H 0.281316 12 H 0.011124 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.248622 2 N -0.015134 3 O -0.265564 4 C 0.023549 5 C 0.008527 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.0790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5213 Y= 0.4194 Z= 0.1408 Tot= 0.6837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0225 YY= -30.6262 ZZ= -30.9963 XY= 2.4249 XZ= 0.0899 YZ= 0.0525 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1925 YY= -1.4113 ZZ= -1.7813 XY= 2.4249 XZ= 0.0899 YZ= 0.0525 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6195 YYY= 0.0420 ZZZ= 0.2669 XYY= -4.8759 XXY= -9.8373 XXZ= 0.3691 XZZ= -2.3374 YZZ= 0.6090 YYZ= 0.2417 XYZ= -0.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.9904 YYYY= -198.2560 ZZZZ= -41.5437 XXXY= 30.1784 XXXZ= 0.6851 YYYX= 2.4113 YYYZ= 0.3195 ZZZX= 0.2166 ZZZY= 0.1452 XXYY= -78.7274 XXZZ= -62.2730 YYZZ= -39.3857 XXYZ= -0.0673 YYXZ= 0.0090 ZZXY= 0.4114 N-N= 1.778395356721D+02 E-N=-9.350876465740D+02 KE= 2.461582994627D+02 Exact polarizability: 57.631 4.150 42.673 -0.031 -0.053 29.353 Approx polarizability: 82.632 10.253 59.056 -0.030 -0.071 41.127 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008057 0.000008452 0.000047855 2 7 -0.000000917 -0.000009739 -0.000429139 3 8 0.000001124 -0.000003688 -0.000644570 4 6 -0.000001568 0.000001073 0.000180531 5 6 -0.000005499 -0.000003341 0.000229208 6 1 -0.000140387 0.000031616 -0.000059937 7 1 -0.000004335 0.000002496 0.000129030 8 1 0.000005032 0.000003922 0.000149145 9 1 -0.000115332 -0.000123802 -0.000098659 10 1 0.000125437 0.000139450 -0.000115775 11 1 0.000002881 -0.000010471 0.000657090 12 1 0.000125507 -0.000035969 -0.000044780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657090 RMS 0.000189186 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.7499039376D-04 Isotropic polarizability= 43.22 Bohr**3. 1 2 3 1 0.576332D+02 2 0.414955D+01 0.426737D+02 3 0.198786D-03 0.345174D-02 0.293530D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.6199561285D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 9.6135207650D-04 Max difference in off-diagonal hyperpolarizabilities= 1.2177983011D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.608333D+02 K= 2 block: 1 2 1 0.377645D+01 2 0.873903D+01 -0.352330D+02 K= 3 block: 1 2 3 1 -0.155153D+00 2 -0.235048D-01 -0.255638D-01 3 0.163039D+02 0.300463D+02 0.183094D+00 Full mass-weighted force constant matrix: Low frequencies --- -16.2884 0.0009 0.0011 0.0012 5.0765 5.3664 Low frequencies --- 55.0051 204.3634 295.8773 Diagonal vibrational polarizability: 6.5934383 1.4763040 21.0774825 Diagonal vibrational hyperpolarizability: 23.2002222 5.5575124 -0.1277879 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 -- 54.7186 204.3527 295.8773 Red. masses -- 1.0289 1.1343 3.4777 Frc consts -- 0.0018 0.0279 0.1794 IR Inten -- 0.0369 0.0002 0.1226 Raman Activ -- 0.4277 0.0975 1.2202 Depolar (P) -- 0.7500 0.7500 0.5454 Depolar (U) -- 0.8571 0.8571 0.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.04 0.03 -0.12 -0.01 2 7 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 -0.07 -0.01 3 8 0.00 0.00 0.01 0.00 0.00 -0.06 0.14 0.25 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.23 -0.17 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.10 0.03 0.00 6 1 0.49 0.04 -0.32 0.01 0.02 0.05 -0.33 -0.30 0.01 7 1 0.00 0.00 0.54 0.00 0.00 0.07 -0.35 0.06 0.00 8 1 0.00 0.00 -0.07 0.00 0.00 0.48 0.25 0.02 0.02 9 1 0.02 -0.03 -0.03 0.26 0.42 -0.36 0.05 0.12 0.00 10 1 -0.02 0.03 -0.03 -0.26 -0.42 -0.36 0.06 0.10 0.00 11 1 0.00 0.00 0.10 0.00 0.00 -0.02 -0.06 0.42 0.00 12 1 -0.50 -0.04 -0.31 -0.01 -0.02 0.05 -0.33 -0.31 -0.01 4 5 6 A A A Frequencies -- 299.8017 368.5414 395.5403 Red. masses -- 3.1397 2.3048 1.2143 Frc consts -- 0.1663 0.1844 0.1119 IR Inten -- 0.0476 2.9751 105.4137 Raman Activ -- 0.3185 0.4871 6.0733 Depolar (P) -- 0.7494 0.7111 0.7500 Depolar (U) -- 0.8568 0.8311 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.07 0.11 0.00 0.00 0.00 0.09 2 7 0.00 0.00 0.24 0.10 0.07 0.00 0.00 0.00 -0.03 3 8 0.00 0.01 -0.21 0.08 -0.03 0.00 0.00 0.00 0.08 4 6 -0.01 0.00 0.01 -0.16 0.10 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 -0.14 -0.05 -0.19 0.00 0.00 0.00 -0.01 6 1 -0.09 -0.16 0.00 -0.24 -0.03 0.00 0.04 -0.13 -0.11 7 1 -0.01 0.00 -0.17 -0.27 0.31 0.00 0.00 0.00 -0.06 8 1 0.01 0.00 -0.61 -0.46 -0.17 0.00 0.00 0.00 -0.03 9 1 0.18 -0.38 -0.11 0.06 -0.41 0.01 0.09 -0.02 -0.06 10 1 -0.18 0.38 -0.11 0.06 -0.41 -0.01 -0.09 0.02 -0.06 11 1 0.00 0.01 -0.02 0.13 -0.07 0.00 0.00 0.00 -0.95 12 1 0.07 0.14 0.00 -0.24 -0.03 0.00 -0.04 0.13 -0.10 7 8 9 A A A Frequencies -- 523.2457 602.1466 815.7517 Red. masses -- 2.4535 4.6908 3.4206 Frc consts -- 0.3958 1.0021 1.3411 IR Inten -- 23.4019 18.6547 1.0577 Raman Activ -- 0.3557 3.2778 8.9029 Depolar (P) -- 0.7500 0.3471 0.1344 Depolar (U) -- 0.8571 0.5153 0.2370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.15 0.02 0.00 0.08 0.08 0.00 2 7 0.00 0.00 -0.24 0.06 -0.19 0.00 0.06 0.21 0.00 3 8 0.00 0.00 0.03 0.32 0.00 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 -0.03 0.02 0.04 0.00 0.07 -0.31 0.00 5 6 0.00 0.00 0.02 -0.33 0.10 0.00 -0.18 0.11 0.00 6 1 0.01 -0.35 -0.17 0.15 0.23 -0.01 -0.06 -0.49 0.02 7 1 0.00 0.00 -0.23 0.19 -0.27 0.00 -0.06 -0.07 0.00 8 1 0.00 0.00 -0.06 -0.39 0.11 0.00 -0.33 0.12 0.00 9 1 0.18 -0.06 -0.08 -0.31 0.08 0.00 -0.17 0.07 0.00 10 1 -0.18 0.06 -0.08 -0.31 0.08 0.00 -0.17 0.07 0.00 11 1 0.00 0.00 0.65 0.01 0.28 0.00 0.23 -0.22 0.00 12 1 -0.01 0.35 -0.17 0.15 0.23 0.01 -0.06 -0.49 -0.02 10 11 12 A A A Frequencies -- 965.8932 984.1682 994.4708 Red. masses -- 4.9065 1.2566 1.4670 Frc consts -- 2.6970 0.7171 0.8548 IR Inten -- 88.6203 0.0759 10.1155 Raman Activ -- 7.0407 3.6682 1.8353 Depolar (P) -- 0.3090 0.7500 0.6797 Depolar (U) -- 0.4721 0.8571 0.8093 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.00 0.00 0.00 -0.02 0.05 -0.05 0.00 2 7 0.29 -0.29 0.00 0.00 0.00 0.03 0.03 -0.04 0.00 3 8 -0.27 0.16 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 4 6 0.04 -0.02 0.00 0.00 0.00 0.11 0.10 0.09 0.00 5 6 -0.03 0.12 0.00 0.00 0.00 -0.10 -0.10 -0.06 0.00 6 1 0.00 -0.09 0.00 0.08 -0.45 -0.13 -0.17 -0.23 0.05 7 1 0.04 -0.02 0.00 0.00 0.00 -0.23 -0.17 0.61 0.00 8 1 -0.69 0.16 0.00 0.00 0.00 0.19 0.36 -0.08 0.00 9 1 0.09 -0.26 0.05 -0.42 0.16 0.12 -0.22 0.27 -0.04 10 1 0.09 -0.26 -0.05 0.42 -0.15 0.12 -0.23 0.27 0.04 11 1 -0.16 0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 0.00 -0.10 0.00 -0.09 0.45 -0.13 -0.17 -0.23 -0.05 13 14 15 A A A Frequencies -- 1093.8158 1115.0294 1282.1307 Red. masses -- 1.6926 1.6576 2.8350 Frc consts -- 1.1931 1.2142 2.7458 IR Inten -- 54.5691 2.3319 38.5089 Raman Activ -- 4.7582 0.0408 0.4904 Depolar (P) -- 0.6509 0.7496 0.7453 Depolar (U) -- 0.7885 0.8569 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.00 0.18 -0.22 0.30 0.00 2 7 0.14 0.03 0.00 0.00 0.00 -0.02 0.05 -0.05 0.00 3 8 -0.05 0.04 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 4 6 -0.12 -0.02 0.00 0.00 0.00 -0.11 0.07 -0.07 0.00 5 6 -0.06 -0.11 0.00 0.00 0.00 -0.12 0.06 -0.10 0.00 6 1 0.15 0.23 -0.07 -0.11 0.39 0.11 -0.15 -0.31 0.05 7 1 0.13 -0.49 0.00 0.00 0.00 0.24 0.06 -0.08 0.00 8 1 0.47 -0.14 0.00 0.00 0.00 0.27 0.47 -0.12 0.00 9 1 -0.19 0.27 -0.05 -0.45 0.11 0.14 0.14 0.01 -0.08 10 1 -0.19 0.27 0.05 0.45 -0.11 0.14 0.14 0.01 0.08 11 1 0.18 -0.16 0.00 0.00 0.00 -0.01 -0.41 0.35 0.00 12 1 0.15 0.23 0.07 0.11 -0.39 0.11 -0.15 -0.31 -0.05 16 17 18 A A A Frequencies -- 1401.6397 1430.0246 1440.2124 Red. masses -- 1.2408 1.2811 1.3409 Frc consts -- 1.4362 1.5435 1.6387 IR Inten -- 52.0046 8.2797 0.2891 Raman Activ -- 3.7540 8.0039 13.9834 Depolar (P) -- 0.6889 0.7426 0.4379 Depolar (U) -- 0.8158 0.8523 0.6090 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.00 0.04 -0.03 0.00 -0.07 0.01 0.00 2 7 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 3 8 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 4 6 -0.03 -0.02 0.00 -0.04 0.13 0.00 0.01 0.04 0.00 5 6 0.02 -0.03 0.00 -0.04 0.02 0.00 0.14 -0.05 0.00 6 1 0.10 0.10 -0.04 0.10 -0.50 -0.31 -0.07 -0.19 -0.03 7 1 -0.04 0.01 0.00 0.23 -0.40 0.00 0.10 -0.15 0.00 8 1 -0.24 0.00 0.00 0.10 0.01 0.00 -0.50 -0.01 0.00 9 1 -0.16 0.20 0.03 0.09 -0.07 -0.04 -0.40 0.25 0.22 10 1 -0.16 0.20 -0.03 0.09 -0.07 0.04 -0.40 0.25 -0.22 11 1 -0.69 0.53 0.00 -0.10 0.08 0.00 0.20 -0.15 0.00 12 1 0.10 0.10 0.04 0.10 -0.50 0.31 -0.07 -0.19 0.03 19 20 21 A A A Frequencies -- 1506.4897 1509.1050 1509.6018 Red. masses -- 1.0462 1.0460 1.0745 Frc consts -- 1.3990 1.4035 1.4427 IR Inten -- 3.5873 10.1968 10.4134 Raman Activ -- 17.0880 15.3596 17.6087 Depolar (P) -- 0.7500 0.7499 0.6959 Depolar (U) -- 0.8571 0.8571 0.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.02 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 0.05 0.00 6 1 -0.33 -0.34 0.05 -0.04 -0.08 0.00 -0.19 0.04 0.14 7 1 0.00 0.00 0.72 0.00 0.01 0.11 0.09 -0.16 0.00 8 1 0.00 0.00 -0.12 -0.01 0.00 0.71 0.36 0.02 0.02 9 1 -0.01 0.07 -0.01 0.14 -0.45 0.04 -0.31 -0.38 0.34 10 1 0.01 -0.08 -0.01 -0.12 0.47 0.06 -0.32 -0.35 -0.34 11 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.14 0.10 0.00 12 1 0.33 0.34 0.05 0.06 0.07 0.01 -0.19 0.04 -0.14 22 23 24 A A A Frequencies -- 1516.1017 1742.4100 3038.0860 Red. masses -- 1.0783 6.5747 1.0388 Frc consts -- 1.4603 11.7606 5.6489 IR Inten -- 3.6793 5.6839 20.8930 Raman Activ -- 13.1962 9.0109 123.6555 Depolar (P) -- 0.7461 0.1511 0.0421 Depolar (U) -- 0.8546 0.2626 0.0808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.40 0.37 0.00 0.00 0.00 0.00 2 7 0.00 -0.01 0.00 -0.33 -0.25 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 5 6 0.02 0.01 0.00 -0.03 -0.02 0.00 -0.05 0.00 0.00 6 1 0.45 -0.04 -0.30 -0.03 0.05 0.03 0.03 -0.02 0.05 7 1 -0.24 0.41 0.00 0.08 -0.24 0.00 -0.06 -0.03 0.00 8 1 0.15 0.00 0.00 0.26 -0.03 0.00 -0.03 -0.35 0.00 9 1 -0.16 -0.15 0.17 -0.23 0.01 0.12 0.33 0.19 0.54 10 1 -0.16 -0.15 -0.17 -0.23 0.01 -0.12 0.33 0.19 -0.54 11 1 0.05 -0.03 0.00 0.39 -0.31 0.00 0.00 0.00 0.00 12 1 0.45 -0.04 0.30 -0.03 0.05 -0.03 0.03 -0.02 -0.05 25 26 27 A A A Frequencies -- 3057.5869 3086.5521 3114.4122 Red. masses -- 1.0359 1.1005 1.0997 Frc consts -- 5.7062 6.1773 6.2848 IR Inten -- 10.6081 20.6206 9.2886 Raman Activ -- 129.3558 87.1615 55.5190 Depolar (P) -- 0.0020 0.7500 0.7500 Depolar (U) -- 0.0039 0.8571 0.8571 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.09 5 6 0.01 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 6 1 0.32 -0.17 0.50 0.00 0.00 0.00 -0.38 0.21 -0.56 7 1 -0.43 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.00 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.03 -0.02 -0.05 -0.37 -0.22 -0.56 0.00 0.00 0.00 10 1 -0.03 -0.02 0.05 0.37 0.22 -0.56 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.32 -0.17 -0.50 0.00 0.00 0.00 0.37 -0.21 -0.56 28 29 30 A A A Frequencies -- 3143.7067 3152.0334 3763.7352 Red. masses -- 1.1036 1.0993 1.0676 Frc consts -- 6.4260 6.4352 8.9107 IR Inten -- 14.5444 13.9605 60.6493 Raman Activ -- 49.0081 66.4370 135.6646 Depolar (P) -- 0.7264 0.6925 0.3138 Depolar (U) -- 0.8415 0.8183 0.4777 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 4 6 -0.09 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 6 1 0.16 -0.10 0.28 0.02 -0.01 0.03 0.00 0.00 0.00 7 1 0.77 0.39 0.00 0.10 0.05 0.00 0.00 0.00 0.00 8 1 -0.01 -0.12 0.00 0.06 0.93 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 -0.02 0.12 0.06 0.20 0.00 0.00 0.00 10 1 -0.01 -0.01 0.02 0.12 0.06 -0.20 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.75 0.00 12 1 0.16 -0.10 -0.27 0.02 -0.01 -0.03 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 209.88990 439.69309 627.28408 X 0.99990 -0.01384 0.00001 Y 0.01384 0.99990 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41266 0.19699 0.13808 Rotational constants (GHZ): 8.59851 4.10455 2.87707 Zero-point vibrational energy 265613.9 (Joules/Mol) 63.48325 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.73 294.02 425.70 431.35 530.25 (Kelvin) 569.09 752.83 866.35 1173.68 1389.70 1416.00 1430.82 1573.76 1604.28 1844.70 2016.64 2057.48 2072.14 2167.50 2171.26 2171.98 2181.33 2506.94 4371.12 4399.18 4440.85 4480.94 4523.09 4535.07 5415.17 Zero-point correction= 0.101167 (Hartree/Particle) Thermal correction to Energy= 0.107540 Thermal correction to Enthalpy= 0.108484 Thermal correction to Gibbs Free Energy= 0.071521 Sum of electronic and zero-point Energies= -248.351613 Sum of electronic and thermal Energies= -248.345240 Sum of electronic and thermal Enthalpies= -248.344296 Sum of electronic and thermal Free Energies= -248.381260 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.483 21.512 77.797 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.563 Vibrational 65.705 15.550 13.452 Vibration 1 0.596 1.976 4.639 Vibration 2 0.640 1.834 2.094 Vibration 3 0.690 1.681 1.440 Vibration 4 0.692 1.674 1.418 Vibration 5 0.741 1.537 1.086 Vibration 6 0.762 1.480 0.979 Vibration 7 0.878 1.199 0.602 Vibration 8 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.126719D-32 -32.897158 -75.748507 Total V=0 0.432848D+14 13.636335 31.398822 Vib (Bot) 0.599490D-45 -45.222218 -104.128004 Vib (Bot) 1 0.377612D+01 0.577046 1.328698 Vib (Bot) 2 0.974102D+00 -0.011396 -0.026239 Vib (Bot) 3 0.644239D+00 -0.190953 -0.439685 Vib (Bot) 4 0.634413D+00 -0.197628 -0.455056 Vib (Bot) 5 0.494490D+00 -0.305842 -0.704228 Vib (Bot) 6 0.452081D+00 -0.344784 -0.793894 Vib (Bot) 7 0.307567D+00 -0.512061 -1.179063 Vib (Bot) 8 0.247431D+00 -0.606545 -1.396622 Vib (V=0) 0.204775D+02 1.311276 3.019325 Vib (V=0) 1 0.430908D+01 0.634385 1.460725 Vib (V=0) 2 0.159493D+01 0.202742 0.466831 Vib (V=0) 3 0.131550D+01 0.119092 0.274219 Vib (V=0) 4 0.130776D+01 0.116529 0.268317 Vib (V=0) 5 0.120322D+01 0.080346 0.185003 Vib (V=0) 6 0.117408D+01 0.069696 0.160481 Vib (V=0) 7 0.108702D+01 0.036239 0.083444 Vib (V=0) 8 0.105787D+01 0.024434 0.056260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245420D+08 7.389910 17.015897 Rotational 0.861289D+05 4.935149 11.363601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012002 -0.000000466 -0.000009354 2 7 0.000006204 -0.000006866 0.000006443 3 8 0.000001440 -0.000002850 -0.000002574 4 6 0.000003669 0.000007922 0.000007032 5 6 -0.000000833 0.000000183 -0.000001502 6 1 0.000003597 0.000000675 -0.000001075 7 1 0.000002769 0.000004593 -0.000001090 8 1 -0.000006089 0.000000347 0.000001091 9 1 -0.000005674 0.000004076 0.000001612 10 1 -0.000005200 0.000003096 0.000001369 11 1 0.000004381 -0.000009878 -0.000000341 12 1 0.000007736 -0.000000832 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012002 RMS 0.000004880 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) 0.000000( 13) -0.000009( 25) 2 N 0.000006( 2) -0.000007( 14) 0.000006( 26) 3 O 0.000001( 3) -0.000003( 15) -0.000003( 27) 4 C 0.000004( 4) 0.000008( 16) 0.000007( 28) 5 C -0.000001( 5) 0.000000( 17) -0.000002( 29) 6 H 0.000004( 6) 0.000001( 18) -0.000001( 30) 7 H 0.000003( 7) 0.000005( 19) -0.000001( 31) 8 H -0.000006( 8) 0.000000( 20) 0.000001( 32) 9 H -0.000006( 9) 0.000004( 21) 0.000002( 33) 10 H -0.000005( 10) 0.000003( 22) 0.000001( 34) 11 H 0.000004( 11) -0.000010( 23) 0.000000( 35) 12 H 0.000008( 12) -0.000001( 24) -0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000012002 RMS 0.000004880 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 --- 0.00012 0.00185 0.00870 0.01129 0.01224 Eigenvalues --- 0.01821 0.04570 0.05385 0.05985 0.07606 Eigenvalues --- 0.07826 0.08722 0.10512 0.10840 0.11694 Eigenvalues --- 0.11730 0.17797 0.20891 0.24277 0.28841 Eigenvalues --- 0.43004 0.53390 0.65114 0.72918 0.73918 Eigenvalues --- 0.77058 0.84298 0.85095 1.03346 1.42349 Angle between quadratic step and forces= 87.10 degrees. Linear search not attempted -- first point. TrRot= -0.000025 0.000000 -0.000152 0.000001 0.000079 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.53173 -0.00001 0.00000 -0.00004 -0.00006 -0.53179 Y1 -0.51108 0.00000 0.00000 -0.00003 -0.00003 -0.51111 Z1 0.06674 -0.00001 0.00000 -0.00014 -0.00025 0.06649 X2 1.88266 0.00001 0.00000 -0.00005 -0.00009 1.88257 Y2 -0.51300 -0.00001 0.00000 -0.00001 0.00000 -0.51300 Z2 -0.14016 0.00001 0.00000 -0.00042 -0.00072 -0.14088 X3 2.83391 0.00000 0.00000 -0.00012 -0.00017 2.83374 Y3 1.98063 0.00000 0.00000 0.00002 0.00003 1.98065 Z3 -0.32424 0.00000 0.00000 -0.00061 -0.00099 -0.32523 X4 -2.11980 0.00000 0.00000 0.00003 0.00001 -2.11979 Y4 1.85303 0.00001 0.00000 0.00001 0.00001 1.85304 Z4 0.10559 0.00001 0.00000 0.00003 0.00004 0.10564 X5 -1.78335 0.00000 0.00000 0.00006 0.00006 -1.78329 Y5 -3.05390 0.00000 0.00000 -0.00002 -0.00002 -3.05392 Z5 0.27809 0.00000 0.00000 0.00059 0.00058 0.27866 X6 -1.54608 0.00000 0.00000 -0.00345 -0.00334 -1.54942 Y6 3.08437 0.00000 0.00000 -0.00259 -0.00259 3.08178 Z6 1.66901 0.00000 0.00000 0.00340 0.00337 1.67238 X7 -4.12792 0.00000 0.00000 -0.00043 -0.00043 -4.12836 Y7 1.40833 0.00000 0.00000 -0.00011 -0.00012 1.40821 Z7 0.30151 0.00000 0.00000 -0.00507 -0.00490 0.29661 X8 -0.37575 -0.00001 0.00000 0.00006 0.00007 -0.37568 Y8 -4.56330 0.00000 0.00000 -0.00001 -0.00001 -4.56331 Z8 0.21931 0.00000 0.00000 0.00065 0.00053 0.21984 X9 -3.13682 -0.00001 0.00000 -0.00028 -0.00040 -3.13722 Y9 -3.33667 0.00000 0.00000 -0.00034 -0.00035 -3.33702 Z9 -1.26917 0.00000 0.00000 0.00095 0.00104 -1.26812 X10 -2.85256 -0.00001 0.00000 0.00040 0.00055 -2.85201 Y10 -3.20075 0.00000 0.00000 0.00034 0.00033 -3.20041 Z10 2.05037 0.00000 0.00000 0.00084 0.00091 2.05129 X11 4.63593 0.00000 0.00000 -0.00020 -0.00026 4.63567 Y11 1.68272 -0.00001 0.00000 -0.00005 -0.00004 1.68268 Z11 -0.46567 0.00000 0.00000 -0.00158 -0.00210 -0.46778 X12 -1.83740 0.00001 0.00000 0.00422 0.00406 -1.83333 Y12 2.94298 0.00000 0.00000 0.00279 0.00278 2.94576 Z12 -1.63285 0.00000 0.00000 0.00249 0.00248 -1.63037 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004898 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-5.877153D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H7N1O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetone oxime (Acetoxine)||0,1| C,-0.2813771594,-0.2704529054,0.0353185313|N,0.9962585341,-0.271466333 4,-0.0741676761|O,1.4996404421,1.0481022708,-0.1715823857|C,-1.1217516 888,0.9805801623,0.0558771158|C,-0.9437081445,-1.6160522588,0.14715741 59|H,-0.8181478608,1.6321773641,0.8832026722|H,-2.1844029654,0.7452541 701,0.1595522763|H,-0.198838659,-2.4147927649,0.1160529332|H,-1.659932 9937,-1.7656919844,-0.6716136931|H,-1.509510063,-1.6937628873,1.085011 3632|H,2.4532294046,0.8904555552,-0.2464239744|H,-0.9723081816,1.55735 67264,-0.8640671371||Version=x86-Win32-G03RevB.04|State=1-A|HF=-248.45 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SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 21 minutes 6.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 02:11:33 2010.