Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2772. 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 16-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; -------------- Dinitromethane -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52575 0.70614 -0.00007 H 1.61206 0.64611 0.01924 H 0.15672 1.7296 -0.01975 N -0.00527 0.03088 1.23709 O -0.38756 0.77625 2.12892 O 0.04824 -1.18895 1.25965 N 0.03093 0.00345 -1.23706 O -1.15171 -0.30025 -1.25736 O 0.85317 -0.14366 -2.13112 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 0.525750 0.706136 -0.000069 2 1 0 1.612058 0.646115 0.019243 3 1 0 0.156717 1.729604 -0.019750 4 7 0 -0.005268 0.030876 1.237091 5 8 0 -0.387557 0.776249 2.128916 6 8 0 0.048241 -1.188948 1.259648 7 7 0 0.030925 0.003454 -1.237059 8 8 0 -1.151710 -0.300246 -1.257362 9 8 0 0.853166 -0.143661 -2.131115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088136 0.000000 3 H 1.088145 1.814797 0.000000 4 N 1.506161 2.115990 2.119332 0.000000 5 O 2.317676 2.909659 2.412858 1.223551 0.000000 6 O 2.325133 2.711380 3.188506 1.221205 2.192611 7 N 1.506240 2.119266 2.115953 2.474566 3.478811 8 O 2.325396 3.188061 2.713661 2.765188 3.634508 9 O 2.317481 2.413235 2.907237 3.480256 4.531390 6 7 8 9 6 O 0.000000 7 N 2.766888 0.000000 8 O 2.926605 1.221177 0.000000 9 O 3.638380 1.223544 2.192599 0.000000 Stoichiometry CH2N2O4 Framework group C1[X(CH2N2O4)] Deg. of freedom 21 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 -0.000398 -0.880364 0.001020 2 1 0 -0.085746 -1.479873 0.905091 3 1 0 0.084138 -1.481983 -0.901736 4 7 0 1.231484 -0.021941 0.119753 5 8 0 2.203694 -0.392616 -0.524052 6 8 0 1.165551 0.925440 0.887518 7 7 0 -1.231477 -0.020917 -0.119622 8 8 0 -1.163075 0.928026 -0.885194 9 8 0 -2.205677 -0.392844 0.520428 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1658674 1.8228432 1.7584191 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000752351491 -1.663646994043 0.001927587853 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 -0.000752351491 -1.663646994043 0.001927587853 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 -0.000752351491 -1.663646994043 0.001927587853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000752351491 -1.663646994043 0.001927587853 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.162036754641 -2.796553921879 1.710374782688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.162036754641 -2.796553921879 1.710374782688 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.158997333097 -2.800542895925 -1.704033489419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.158997333097 -2.800542895925 -1.704033489419 0.1612777588D+00 0.1000000000D+01 Atom N4 Shell 9 S 6 bf 20 - 20 2.327167016683 -0.041462297840 0.226300500259 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 N4 Shell 10 SP 3 bf 21 - 24 2.327167016683 -0.041462297840 0.226300500259 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 N4 Shell 11 SP 1 bf 25 - 28 2.327167016683 -0.041462297840 0.226300500259 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 12 D 1 bf 29 - 34 2.327167016683 -0.041462297840 0.226300500259 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 4.164378307725 -0.741936712853 -0.990314767719 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 O5 Shell 14 SP 3 bf 36 - 39 4.164378307725 -0.741936712853 -0.990314767719 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 O5 Shell 15 SP 1 bf 40 - 43 4.164378307725 -0.741936712853 -0.990314767719 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 4.164378307725 -0.741936712853 -0.990314767719 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 2.202572930831 1.748827640235 1.677166722721 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 O6 Shell 18 SP 3 bf 51 - 54 2.202572930831 1.748827640235 1.677166722721 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 O6 Shell 19 SP 1 bf 55 - 58 2.202572930831 1.748827640235 1.677166722721 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 2.202572930831 1.748827640235 1.677166722721 0.8000000000D+00 0.1000000000D+01 Atom N7 Shell 21 S 6 bf 65 - 65 -2.327154643295 -0.039527886961 -0.226052729545 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 N7 Shell 22 SP 3 bf 66 - 69 -2.327154643295 -0.039527886961 -0.226052729545 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 N7 Shell 23 SP 1 bf 70 - 73 -2.327154643295 -0.039527886961 -0.226052729545 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 24 D 1 bf 74 - 79 -2.327154643295 -0.039527886961 -0.226052729545 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 80 - 80 -2.197892374105 1.753714747438 -1.672774363978 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 O8 Shell 26 SP 3 bf 81 - 84 -2.197892374105 1.753714747438 -1.672774363978 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 O8 Shell 27 SP 1 bf 85 - 88 -2.197892374105 1.753714747438 -1.672774363978 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 89 - 94 -2.197892374105 1.753714747438 -1.672774363978 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 -4.168125499854 -0.742366915362 0.983467257053 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 O9 Shell 30 SP 3 bf 96 - 99 -4.168125499854 -0.742366915362 0.983467257053 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 O9 Shell 31 SP 1 bf 100 - 103 -4.168125499854 -0.742366915362 0.983467257053 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 -4.168125499854 -0.742366915362 0.983467257053 0.8000000000D+00 0.1000000000D+01 There are 109 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.0764527043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) (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) (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) = -449.487251790 A.U. after 14 cycles Convg = 0.8172D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 109 NOA= 27 NOB= 27 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 170 with in-core refinement. Isotropic polarizability for W= 0.000000 37.92 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22292 -19.22289 -19.22222 -19.22215 -14.61281 Alpha occ. eigenvalues -- -14.61275 -10.32927 -1.27326 -1.26022 -1.09905 Alpha occ. eigenvalues -- -1.09636 -0.88891 -0.73540 -0.63769 -0.59720 Alpha occ. eigenvalues -- -0.59140 -0.58185 -0.54765 -0.54018 -0.53110 Alpha occ. eigenvalues -- -0.48098 -0.35600 -0.35150 -0.34534 -0.33608 Alpha occ. eigenvalues -- -0.33103 -0.32228 Alpha virt. eigenvalues -- -0.10623 -0.10301 0.07052 0.07504 0.09589 Alpha virt. eigenvalues -- 0.10899 0.23135 0.23908 0.31170 0.35757 Alpha virt. eigenvalues -- 0.43941 0.44655 0.51826 0.54983 0.59725 Alpha virt. eigenvalues -- 0.63781 0.65404 0.71532 0.73814 0.75614 Alpha virt. eigenvalues -- 0.78047 0.80029 0.81141 0.82986 0.85356 Alpha virt. eigenvalues -- 0.89627 0.90772 0.95095 0.96169 0.99018 Alpha virt. eigenvalues -- 0.99313 1.01835 1.02873 1.04096 1.21015 Alpha virt. eigenvalues -- 1.21880 1.24720 1.28082 1.35511 1.38569 Alpha virt. eigenvalues -- 1.43337 1.53484 1.55506 1.62791 1.66838 Alpha virt. eigenvalues -- 1.70696 1.73190 1.75415 1.77588 1.78966 Alpha virt. eigenvalues -- 1.82972 1.85361 1.86097 1.87599 1.92662 Alpha virt. eigenvalues -- 2.01685 2.03063 2.05844 2.09149 2.15330 Alpha virt. eigenvalues -- 2.18271 2.37508 2.37612 2.41874 2.47426 Alpha virt. eigenvalues -- 2.64408 2.64415 2.71744 2.80708 2.80969 Alpha virt. eigenvalues -- 2.85852 2.86187 2.88387 3.00830 3.03326 Alpha virt. eigenvalues -- 3.56000 3.60799 3.74067 3.74187 3.83369 Alpha virt. eigenvalues -- 3.87599 4.30636 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22292 -19.22289 -19.22222 -19.22215 -14.61281 1 1 C 1S 0.00001 0.00001 0.00003 0.00003 -0.00001 2 2S 0.00016 0.00016 0.00021 0.00023 -0.00003 3 2PX 0.00003 -0.00003 0.00008 -0.00007 -0.00022 4 2PY -0.00004 -0.00004 0.00000 0.00000 0.00016 5 2PZ -0.00001 0.00001 -0.00002 0.00002 -0.00002 6 3S -0.00060 -0.00061 -0.00107 -0.00114 -0.00019 7 3PX 0.00033 -0.00032 0.00069 -0.00065 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-0.00037 0.00750 85 3S -0.00116 -0.04125 -0.03264 -0.00306 0.00623 86 3PX 0.03813 -0.00033 -0.00015 -0.00006 0.00024 87 3PY 0.00002 0.00066 0.01939 -0.00463 -0.00336 88 3PZ 0.00052 0.01521 0.01001 -0.00120 0.00878 89 4XX -0.00001 0.00048 0.00027 0.00008 -0.00004 90 4YY -0.00001 -0.00104 0.00495 -0.00015 -0.00030 91 4ZZ 0.00010 0.00397 -0.00152 -0.00002 0.00058 92 4XY 0.00128 0.00000 0.00001 0.00001 0.00001 93 4XZ 0.00076 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00004 0.00005 -0.00001 -0.00014 0.00013 95 9 O 1S 0.00079 0.00030 0.00053 -0.00025 0.00002 96 2S -0.01117 -0.00373 -0.00720 0.00307 -0.00055 97 2PX 0.00090 0.00481 0.01418 -0.00414 -0.00039 98 2PY 0.00148 0.01346 0.00144 0.00318 0.00094 99 2PZ 0.00730 0.00275 0.00620 0.00599 0.00014 100 3S -0.03779 -0.01116 -0.02157 0.00508 -0.00102 101 3PX -0.00107 0.00497 0.01547 -0.00503 -0.00072 102 3PY 0.00097 0.02712 0.00098 0.00353 -0.00135 103 3PZ 0.00573 0.00266 0.01643 0.00662 0.00090 104 4XX -0.00019 0.00089 0.00337 -0.00030 -0.00010 105 4YY 0.00066 -0.00034 0.00058 0.00004 -0.00004 106 4ZZ 0.00228 0.00068 -0.00117 0.00031 0.00001 107 4XY 0.00000 0.00093 0.00026 0.00006 0.00007 108 4XZ 0.00005 0.00031 0.00027 0.00011 -0.00004 109 4YZ 0.00011 0.00025 0.00000 0.00011 0.00002 76 77 78 79 80 76 4ZZ 0.00532 77 4XY 0.00000 0.00550 78 4XZ 0.00000 0.00000 0.00331 79 4YZ 0.00000 0.00000 0.00000 0.00261 80 8 O 1S -0.00009 -0.00001 0.00000 -0.00050 2.08084 81 2S 0.00121 0.00010 0.00001 0.00509 -0.04390 82 2PX 0.00003 0.00635 0.00385 0.00004 0.00000 83 2PY 0.00604 0.00005 0.00022 0.00325 0.00000 84 2PZ -0.00148 0.00022 -0.00011 0.00049 0.00000 85 3S 0.00395 0.00013 0.00003 0.00338 -0.04544 86 3PX 0.00003 0.00649 0.00380 0.00001 0.00000 87 3PY 0.00953 0.00001 0.00012 0.00048 0.00000 88 3PZ -0.00370 0.00012 0.00002 -0.00008 0.00000 89 4XX -0.00003 0.00000 0.00000 -0.00010 -0.00036 90 4YY 0.00062 -0.00001 0.00001 0.00018 -0.00038 91 4ZZ -0.00019 0.00001 0.00000 -0.00001 -0.00039 92 4XY 0.00000 0.00023 0.00026 0.00001 0.00000 93 4XZ 0.00000 0.00027 0.00006 0.00000 0.00000 94 4YZ -0.00008 0.00001 0.00000 0.00010 0.00000 95 9 O 1S -0.00002 -0.00017 -0.00039 -0.00004 0.00000 96 2S 0.00035 0.00172 0.00405 0.00039 0.00000 97 2PX 0.00322 0.00210 0.00323 0.00191 0.00000 98 2PY 0.00043 0.00216 0.00127 0.00115 0.00000 99 2PZ -0.00022 0.00175 -0.00019 -0.00027 0.00000 100 3S 0.00201 0.00134 0.00269 0.00031 0.00000 101 3PX 0.00647 0.00039 0.00055 0.00086 -0.00002 102 3PY 0.00090 0.00324 0.00052 0.00167 0.00004 103 3PZ -0.00331 0.00082 0.00018 0.00029 0.00003 104 4XX 0.00029 0.00004 0.00016 0.00013 0.00000 105 4YY 0.00001 0.00004 -0.00002 0.00001 0.00000 106 4ZZ -0.00013 0.00008 -0.00001 0.00000 0.00000 107 4XY 0.00008 0.00008 0.00016 0.00006 0.00000 108 4XZ -0.00003 0.00017 0.00001 0.00000 0.00000 109 4YZ 0.00000 0.00006 0.00000 0.00001 0.00000 81 82 83 84 85 81 2S 0.52645 82 2PX 0.00000 0.83654 83 2PY 0.00000 0.00000 0.56806 84 2PZ 0.00000 0.00000 0.00000 0.58008 85 3S 0.49226 0.00000 0.00000 0.00000 0.90895 86 3PX 0.00000 0.27980 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.16017 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.17343 0.00000 89 4XX -0.00613 0.00000 0.00000 0.00000 -0.00855 90 4YY -0.00421 0.00000 0.00000 0.00000 -0.01488 91 4ZZ -0.00401 0.00000 0.00000 0.00000 -0.01107 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 -0.00001 0.00011 97 2PX 0.00000 -0.00001 0.00003 -0.00003 0.00119 98 2PY -0.00002 -0.00001 0.00002 -0.00012 -0.00162 99 2PZ -0.00001 -0.00007 -0.00010 0.00005 -0.00078 100 3S 0.00008 -0.00174 0.00063 -0.00018 -0.00018 101 3PX 0.00029 -0.00040 0.00184 -0.00127 0.00579 102 3PY -0.00103 -0.00083 0.00065 -0.00567 -0.00747 103 3PZ -0.00064 -0.00363 -0.00438 0.00212 -0.00331 104 4XX 0.00000 0.00000 0.00000 -0.00001 0.00012 105 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 106 4ZZ 0.00000 -0.00001 0.00000 0.00001 -0.00010 107 4XY 0.00000 -0.00001 0.00001 -0.00001 -0.00011 108 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00007 109 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00012 86 87 88 89 90 86 3PX 0.37540 87 3PY 0.00000 0.19175 88 3PZ 0.00000 0.00000 0.21499 89 4XX 0.00000 0.00000 0.00000 0.00048 90 4YY 0.00000 0.00000 0.00000 -0.00002 0.00360 91 4ZZ 0.00000 0.00000 0.00000 0.00006 -0.00026 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 O 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 96 2S -0.00095 0.00007 -0.00048 0.00000 0.00000 97 2PX -0.00025 0.00203 -0.00087 0.00000 0.00000 98 2PY -0.00060 0.00030 -0.00604 0.00001 0.00000 99 2PZ -0.00323 -0.00469 0.00195 0.00001 -0.00002 100 3S -0.00812 0.00325 -0.00057 0.00005 0.00000 101 3PX -0.00018 0.00937 -0.00320 -0.00007 0.00011 102 3PY -0.00272 0.00105 -0.02314 0.00010 0.00010 103 3PZ -0.01376 -0.01738 0.00590 0.00011 -0.00044 104 4XX 0.00005 0.00011 -0.00018 0.00000 0.00000 105 4YY 0.00004 0.00001 -0.00007 0.00000 0.00000 106 4ZZ -0.00018 -0.00015 0.00010 0.00000 0.00001 107 4XY -0.00004 0.00008 -0.00018 0.00000 0.00000 108 4XZ -0.00005 -0.00009 0.00009 0.00000 0.00001 109 4YZ -0.00002 0.00003 -0.00005 0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00267 92 4XY 0.00000 0.00145 93 4XZ 0.00000 0.00000 0.00080 94 4YZ 0.00000 0.00000 0.00000 0.00207 95 9 O 1S 0.00000 0.00000 0.00000 0.00000 2.08071 96 2S 0.00000 0.00000 0.00000 -0.00001 -0.04393 97 2PX 0.00000 0.00001 0.00001 0.00000 0.00000 98 2PY -0.00001 0.00000 0.00001 -0.00001 0.00000 99 2PZ 0.00001 0.00000 0.00000 0.00001 0.00000 100 3S -0.00007 -0.00014 -0.00011 -0.00008 -0.04505 101 3PX -0.00005 0.00002 0.00001 0.00002 0.00000 102 3PY -0.00035 -0.00006 0.00003 -0.00011 0.00000 103 3PZ 0.00015 -0.00011 -0.00007 0.00005 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 -0.00036 105 4YY 0.00000 0.00000 0.00000 0.00000 -0.00038 106 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00040 107 4XY 0.00001 0.00000 0.00000 0.00001 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.52738 97 2PX 0.00000 0.62669 98 2PY 0.00000 0.00000 0.73620 99 2PZ 0.00000 0.00000 0.00000 0.62169 100 3S 0.48976 0.00000 0.00000 0.00000 0.89497 101 3PX 0.00000 0.18057 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.24177 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.19432 0.00000 104 4XX -0.00478 0.00000 0.00000 0.00000 -0.01605 105 4YY -0.00508 0.00000 0.00000 0.00000 -0.00814 106 4ZZ -0.00414 0.00000 0.00000 0.00000 -0.00937 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PX 0.21928 102 3PY 0.00000 0.31999 103 3PZ 0.00000 0.00000 0.24969 104 4XX 0.00000 0.00000 0.00000 0.00335 105 4YY 0.00000 0.00000 0.00000 -0.00001 0.00083 106 4ZZ 0.00000 0.00000 0.00000 -0.00018 0.00005 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 4ZZ 0.00196 107 4XY 0.00000 0.00185 108 4XZ 0.00000 0.00000 0.00203 109 4YZ 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.71350 3 2PX 0.58905 4 2PY 0.68020 5 2PZ 0.80777 6 3S 0.53311 7 3PX 0.11557 8 3PY 0.22067 9 3PZ 0.35656 10 4XX 0.00290 11 4YY -0.00174 12 4ZZ 0.01207 13 4XY 0.01807 14 4XZ 0.00431 15 4YZ 0.01188 16 2 H 1S 0.51941 17 2S 0.23430 18 3 H 1S 0.51940 19 2S 0.23425 20 4 N 1S 1.99192 21 2S 0.83014 22 2PX 0.82078 23 2PY 0.79635 24 2PZ 0.77643 25 3S 0.52251 26 3PX 0.20575 27 3PY 0.21103 28 3PZ 0.25042 29 4XX 0.01640 30 4YY 0.01024 31 4ZZ 0.00795 32 4XY 0.04126 33 4XZ 0.02644 34 4YZ 0.02227 35 5 O 1S 1.99286 36 2S 0.93032 37 2PX 0.91665 38 2PY 1.02159 39 2PZ 0.88896 40 3S 1.06299 41 3PX 0.43361 42 3PY 0.59372 43 3PZ 0.49644 44 4XX 0.00250 45 4YY -0.01084 46 4ZZ -0.00410 47 4XY 0.00914 48 4XZ 0.01251 49 4YZ 0.00351 50 6 O 1S 1.99287 51 2S 0.92972 52 2PX 1.14164 53 2PY 0.84176 54 2PZ 0.84437 55 3S 1.06424 56 3PX 0.65814 57 3PY 0.40271 58 3PZ 0.45076 59 4XX -0.01421 60 4YY 0.00451 61 4ZZ -0.00058 62 4XY 0.00563 63 4XZ 0.00330 64 4YZ 0.01385 65 7 N 1S 1.99192 66 2S 0.83016 67 2PX 0.82084 68 2PY 0.79646 69 2PZ 0.77622 70 3S 0.52241 71 3PX 0.20527 72 3PY 0.21045 73 3PZ 0.25155 74 4XX 0.01646 75 4YY 0.01035 76 4ZZ 0.00774 77 4XY 0.04141 78 4XZ 0.02640 79 4YZ 0.02222 80 8 O 1S 1.99287 81 2S 0.92973 82 2PX 1.14195 83 2PY 0.84159 84 2PZ 0.84423 85 3S 1.06421 86 3PX 0.65818 87 3PY 0.40232 88 3PZ 0.45101 89 4XX -0.01421 90 4YY 0.00457 91 4ZZ -0.00062 92 4XY 0.00565 93 4XZ 0.00328 94 4YZ 0.01385 95 9 O 1S 1.99286 96 2S 0.93031 97 2PX 0.91600 98 2PY 1.02192 99 2PZ 0.88930 100 3S 1.06302 101 3PX 0.43285 102 3PY 0.59375 103 3PZ 0.49713 104 4XX 0.00257 105 4YY -0.01084 106 4ZZ -0.00418 107 4XY 0.00918 108 4XZ 0.01250 109 4YZ 0.00348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322133 0.343427 0.343375 0.195833 -0.077854 -0.094540 2 H 0.343427 0.461217 -0.016331 -0.024777 0.001002 0.001596 3 H 0.343375 -0.016331 0.461159 -0.023263 0.006752 0.004134 4 N 0.195833 -0.024777 -0.023263 5.832574 0.279466 0.282736 5 O -0.077854 0.001002 0.006752 0.279466 8.224368 -0.084541 6 O -0.094540 0.001596 0.004134 0.282736 -0.084541 8.226767 7 N 0.195986 -0.023255 -0.024740 -0.018836 0.000910 0.005208 8 O -0.094538 0.004125 0.001576 0.005226 -0.000200 -0.002466 9 O -0.077932 0.006706 0.000989 0.000930 -0.000047 -0.000196 7 8 9 1 C 0.195986 -0.094538 -0.077932 2 H -0.023255 0.004125 0.006706 3 H -0.024740 0.001576 0.000989 4 N -0.018836 0.005226 0.000930 5 O 0.000910 -0.000200 -0.000047 6 O 0.005208 -0.002466 -0.000196 7 N 5.832207 0.283015 0.279378 8 O 0.283015 8.226384 -0.084517 9 O 0.279378 -0.084517 8.224524 Mulliken atomic charges: 1 1 C -0.055890 2 H 0.246290 3 H 0.246350 4 N 0.470112 5 O -0.349855 6 O -0.338697 7 N 0.470129 8 O -0.338605 9 O -0.349834 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.436751 2 H 0.000000 3 H 0.000000 4 N 0.470112 5 O -0.349855 6 O -0.338697 7 N 0.470129 8 O -0.338605 9 O -0.349834 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194539 2 H 0.048451 3 H 0.048395 4 N 0.954496 5 O -0.557503 6 O -0.542853 7 N 0.955217 8 O -0.542831 9 O -0.557911 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291385 2 H 0.000000 3 H 0.000000 4 N 0.954496 5 O -0.557503 6 O -0.542853 7 N 0.955217 8 O -0.542831 9 O -0.557911 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.4386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -3.1848 Z= 0.0034 Tot= 3.1848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7044 YY= -36.8987 ZZ= -38.0563 XY= -0.0044 XZ= 1.3346 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8180 YY= 3.9878 ZZ= 2.8302 XY= -0.0044 XZ= 1.3346 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0295 YYY= -2.1738 ZZZ= -0.0032 XYY= 0.0067 XXY= 1.9040 XXZ= 0.0079 XZZ= -0.0238 YZZ= -2.5700 YYZ= 0.0028 XYZ= -4.7965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.3328 YYYY= -127.9588 ZZZZ= -100.6979 XXXY= -0.0398 XXXZ= 12.3607 YYYX= 0.0057 YYYZ= 0.0131 ZZZX= -0.7596 ZZZY= -0.0149 XXYY= -112.5483 XXZZ= -105.7208 YYZZ= -37.1963 XXYZ= -0.0105 YYXZ= -1.6167 ZZXY= 0.0013 N-N= 3.130764527043D+02 E-N=-1.680707133837D+03 KE= 4.457258571147D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22292 29.03163 2 (A)--O -19.22289 29.03163 3 (A)--O -19.22222 29.03159 4 (A)--O -19.22215 29.03165 5 (A)--O -14.61281 21.96494 6 (A)--O -14.61275 21.96495 7 (A)--O -10.32927 15.88276 8 (A)--O -1.27326 2.47050 9 (A)--O -1.26022 2.57440 10 (A)--O -1.09905 2.81311 11 (A)--O -1.09636 2.83666 12 (A)--O -0.88891 1.86318 13 (A)--O -0.73540 2.41072 14 (A)--O -0.63769 2.28473 15 (A)--O -0.59720 1.93349 16 (A)--O -0.59140 2.04216 17 (A)--O -0.58185 2.12963 18 (A)--O -0.54765 2.31724 19 (A)--O -0.54018 2.55117 20 (A)--O -0.53110 2.19779 21 (A)--O -0.48098 1.59199 22 (A)--O -0.35600 2.37152 23 (A)--O -0.35150 2.42134 24 (A)--O -0.34534 2.44721 25 (A)--O -0.33608 2.49562 26 (A)--O -0.33103 2.56303 27 (A)--O -0.32228 2.60830 28 (A)--V -0.10623 2.75988 29 (A)--V -0.10301 2.70431 30 (A)--V 0.07052 1.11999 31 (A)--V 0.07504 2.20210 32 (A)--V 0.09589 3.07924 33 (A)--V 0.10899 1.27961 34 (A)--V 0.23135 3.50964 35 (A)--V 0.23908 3.34888 36 (A)--V 0.31170 2.88861 37 (A)--V 0.35757 3.19242 38 (A)--V 0.43941 2.49340 39 (A)--V 0.44655 2.63994 40 (A)--V 0.51826 2.44414 41 (A)--V 0.54983 2.35757 42 (A)--V 0.59725 2.52389 43 (A)--V 0.63781 2.68539 44 (A)--V 0.65404 2.55220 45 (A)--V 0.71532 2.82033 46 (A)--V 0.73814 2.86361 47 (A)--V 0.75614 2.64260 48 (A)--V 0.78047 2.58511 49 (A)--V 0.80029 2.60823 50 (A)--V 0.81141 2.77742 51 (A)--V 0.82986 2.74112 52 (A)--V 0.85356 2.91931 53 (A)--V 0.89627 3.19077 54 (A)--V 0.90772 3.20458 55 (A)--V 0.95095 3.21343 56 (A)--V 0.96169 2.98869 57 (A)--V 0.99018 3.04782 58 (A)--V 0.99313 2.78956 59 (A)--V 1.01835 2.85376 60 (A)--V 1.02873 2.64285 61 (A)--V 1.04096 2.67844 62 (A)--V 1.21015 2.35640 63 (A)--V 1.21880 2.96510 64 (A)--V 1.24720 2.52897 65 (A)--V 1.28082 2.60761 66 (A)--V 1.35511 2.67874 67 (A)--V 1.38569 2.86228 68 (A)--V 1.43337 3.18694 69 (A)--V 1.53484 2.83474 70 (A)--V 1.55506 3.10017 71 (A)--V 1.62791 2.91120 72 (A)--V 1.66838 3.35943 73 (A)--V 1.70696 2.88839 74 (A)--V 1.73190 3.10688 75 (A)--V 1.75415 2.87637 76 (A)--V 1.77588 2.89601 77 (A)--V 1.78966 2.94761 78 (A)--V 1.82972 3.05285 79 (A)--V 1.85361 3.26286 80 (A)--V 1.86097 3.22383 81 (A)--V 1.87599 3.24000 82 (A)--V 1.92662 3.49088 83 (A)--V 2.01685 3.51670 84 (A)--V 2.03063 3.44342 85 (A)--V 2.05844 3.49434 86 (A)--V 2.09149 3.60598 87 (A)--V 2.15330 3.68182 88 (A)--V 2.18271 3.74158 89 (A)--V 2.37508 3.94618 90 (A)--V 2.37612 4.03105 91 (A)--V 2.41874 3.91564 92 (A)--V 2.47426 3.93243 93 (A)--V 2.64408 4.00737 94 (A)--V 2.64415 4.00634 95 (A)--V 2.71744 4.70452 96 (A)--V 2.80708 4.89431 97 (A)--V 2.80969 4.96244 98 (A)--V 2.85852 5.46379 99 (A)--V 2.86187 5.29066 100 (A)--V 2.88387 4.79783 101 (A)--V 3.00830 4.84433 102 (A)--V 3.03326 4.80748 103 (A)--V 3.56000 9.69544 104 (A)--V 3.60799 10.02509 105 (A)--V 3.74067 9.81133 106 (A)--V 3.74187 10.12483 107 (A)--V 3.83369 10.12156 108 (A)--V 3.87599 10.19516 109 (A)--V 4.30636 10.28942 Total kinetic energy from orbitals= 4.457258571147D+02 Exact polarizability: 43.835 0.021 36.252 -7.453 0.006 33.676 Approx polarizability: 69.479 0.076 71.061 -27.244 0.031 70.174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010183 0.000010149 0.000001487 2 1 0.000003184 -0.000008884 0.000011907 3 1 -0.000008873 0.000000688 -0.000012116 4 7 0.000030550 -0.000015510 -0.000032053 5 8 -0.000025515 0.000026372 0.000031587 6 8 -0.000007254 -0.000011466 0.000018058 7 7 -0.000028774 0.000029292 0.000030620 8 8 -0.000006226 -0.000012757 -0.000018416 9 8 0.000032725 -0.000017883 -0.000031075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032725 RMS 0.000020405 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000010( 1) 0.000010( 10) 0.000001( 19) 2 H 0.000003( 2) -0.000009( 11) 0.000012( 20) 3 H -0.000009( 3) 0.000001( 12) -0.000012( 21) 4 N 0.000031( 4) -0.000016( 13) -0.000032( 22) 5 O -0.000026( 5) 0.000026( 14) 0.000032( 23) 6 O -0.000007( 6) -0.000011( 15) 0.000018( 24) 7 N -0.000029( 7) 0.000029( 16) 0.000031( 25) 8 O -0.000006( 8) -0.000013( 17) -0.000018( 26) 9 O 0.000033( 9) -0.000018( 18) -0.000031( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000032725 RMS 0.000020405 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.0764527043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 313.0764527043 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) = -449.487331590 A.U. after 10 cycles Convg = 0.5789D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 109 NOA= 27 NOB= 27 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 9.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 37.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22641 -19.22564 -19.21942 -19.21874 -14.61581 Alpha occ. eigenvalues -- -14.60974 -10.32927 -1.27409 -1.25940 -1.10141 Alpha occ. eigenvalues -- -1.09401 -0.88894 -0.73541 -0.63779 -0.59726 Alpha occ. eigenvalues -- -0.59198 -0.58138 -0.54817 -0.54015 -0.53038 Alpha occ. eigenvalues -- -0.48092 -0.35654 -0.35291 -0.34465 -0.33617 Alpha occ. eigenvalues -- -0.33039 -0.32159 Alpha virt. eigenvalues -- -0.10825 -0.10099 0.07052 0.07503 0.09589 Alpha virt. eigenvalues -- 0.10900 0.23004 0.24039 0.31152 0.35773 Alpha virt. eigenvalues -- 0.43940 0.44654 0.51822 0.54980 0.59716 Alpha virt. eigenvalues -- 0.63777 0.65410 0.71522 0.73821 0.75611 Alpha virt. eigenvalues -- 0.78011 0.80034 0.81087 0.83082 0.85356 Alpha virt. eigenvalues -- 0.89587 0.90793 0.95090 0.96140 0.98910 Alpha virt. eigenvalues -- 0.99447 1.01818 1.02918 1.04102 1.21015 Alpha virt. eigenvalues -- 1.21879 1.24721 1.28083 1.35488 1.38591 Alpha virt. eigenvalues -- 1.43334 1.53485 1.55510 1.62788 1.66836 Alpha virt. eigenvalues -- 1.70686 1.73176 1.75380 1.77621 1.78987 Alpha virt. eigenvalues -- 1.82967 1.85359 1.86104 1.87596 1.92672 Alpha virt. eigenvalues -- 2.01684 2.03056 2.05842 2.09160 2.15331 Alpha virt. eigenvalues -- 2.18273 2.37504 2.37606 2.41879 2.47435 Alpha virt. eigenvalues -- 2.64088 2.64734 2.71742 2.80485 2.81170 Alpha virt. eigenvalues -- 2.85672 2.86388 2.88390 3.00789 3.03368 Alpha virt. eigenvalues -- 3.55986 3.60804 3.74029 3.74217 3.83375 Alpha virt. eigenvalues -- 3.87609 4.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322412 0.342975 0.343808 0.195697 -0.077780 -0.093970 2 H 0.342975 0.460987 -0.016333 -0.024826 0.001002 0.001511 3 H 0.343808 -0.016333 0.461403 -0.023664 0.006642 0.004131 4 N 0.195697 -0.024826 -0.023664 5.832748 0.279187 0.283779 5 O -0.077780 0.001002 0.006642 0.279187 8.232809 -0.084475 6 O -0.093970 0.001511 0.004131 0.283779 -0.084475 8.225276 7 N 0.195917 -0.022845 -0.024688 -0.018829 0.000923 0.005077 8 O -0.095132 0.004128 0.001660 0.005356 -0.000209 -0.002465 9 O -0.077995 0.006810 0.000988 0.000916 -0.000047 -0.000187 7 8 9 1 C 0.195917 -0.095132 -0.077995 2 H -0.022845 0.004128 0.006810 3 H -0.024688 0.001660 0.000988 4 N -0.018829 0.005356 0.000916 5 O 0.000923 -0.000209 -0.000047 6 O 0.005077 -0.002465 -0.000187 7 N 5.832295 0.281965 0.279567 8 O 0.281965 8.227917 -0.084584 9 O 0.279567 -0.084584 8.216132 Mulliken atomic charges: 1 1 C -0.055933 2 H 0.246591 3 H 0.246053 4 N 0.469635 5 O -0.358050 6 O -0.338677 7 N 0.470617 8 O -0.338636 9 O -0.341600 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.436712 2 H 0.000000 3 H 0.000000 4 N 0.469635 5 O -0.358050 6 O -0.338677 7 N 0.470617 8 O -0.338636 9 O -0.341600 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194249 2 H 0.048880 3 H 0.048012 4 N 0.952838 5 O -0.568520 6 O -0.542826 7 N 0.957201 8 O -0.542918 9 O -0.546916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291141 2 H 0.000000 3 H 0.000000 4 N 0.952838 5 O -0.568520 6 O -0.542826 7 N 0.957201 8 O -0.542918 9 O -0.546916 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.4382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2126 Y= -3.1848 Z= 0.0392 Tot= 3.1921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7036 YY= -36.8989 ZZ= -38.0565 XY= 0.0699 XZ= 1.3346 YZ= -0.0224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8172 YY= 3.9875 ZZ= 2.8298 XY= 0.0699 XZ= 1.3346 YZ= -0.0224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4148 YYY= -2.1736 ZZZ= 0.0496 XYY= -0.1479 XXY= 1.9037 XXZ= 0.2177 XZZ= -0.1721 YZZ= -2.5699 YYZ= 0.0161 XYZ= -4.7965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.3256 YYYY= -127.9597 ZZZZ= -100.6986 XXXY= 0.4007 XXXZ= 12.3614 YYYX= 0.1145 YYYZ= -0.0177 ZZZX= -0.7593 ZZZY= -0.0422 XXYY= -112.5482 XXZZ= -105.7218 YYZZ= -37.1964 XXYZ= -0.1495 YYXZ= -1.6167 ZZXY= 0.0251 N-N= 3.130764527043D+02 E-N=-1.680707168358D+03 KE= 4.457258666698D+02 Exact polarizability: 43.846 -0.019 36.253 -7.453 -0.012 33.677 Approx polarizability: 69.500 0.131 71.063 -27.243 -0.120 70.173 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266931 -0.000024894 -0.000146017 2 1 0.000018375 0.000003482 0.000068852 3 1 -0.000002345 0.000007589 0.000046971 4 7 -0.002365662 -0.000242917 0.000734189 5 8 0.001564528 0.000082329 -0.000438087 6 8 0.000967079 -0.000054674 -0.000278284 7 7 -0.002310053 0.000233330 0.000656985 8 8 0.000932434 0.000085604 -0.000279806 9 8 0.001462575 -0.000089848 -0.000364803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365662 RMS 0.000839198 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.0764527043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 313.0764527043 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) = -449.487328536 A.U. after 10 cycles Convg = 0.5761D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 109 NOA= 27 NOB= 27 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 37.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22644 -19.22570 -19.21939 -19.21867 -14.61587 Alpha occ. eigenvalues -- -14.60968 -10.32927 -1.27411 -1.25938 -1.10146 Alpha occ. eigenvalues -- -1.09395 -0.88894 -0.73541 -0.63779 -0.59728 Alpha occ. eigenvalues -- -0.59201 -0.58134 -0.54817 -0.54016 -0.53037 Alpha occ. eigenvalues -- -0.48092 -0.35655 -0.35294 -0.34465 -0.33618 Alpha occ. eigenvalues -- -0.33036 -0.32157 Alpha virt. eigenvalues -- -0.10824 -0.10101 0.07052 0.07503 0.09589 Alpha virt. eigenvalues -- 0.10899 0.23000 0.24042 0.31152 0.35773 Alpha virt. eigenvalues -- 0.43939 0.44655 0.51822 0.54980 0.59715 Alpha virt. eigenvalues -- 0.63778 0.65410 0.71521 0.73821 0.75609 Alpha virt. eigenvalues -- 0.78012 0.80037 0.81088 0.83080 0.85355 Alpha virt. eigenvalues -- 0.89584 0.90796 0.95086 0.96144 0.98910 Alpha virt. eigenvalues -- 0.99447 1.01818 1.02914 1.04104 1.21014 Alpha virt. eigenvalues -- 1.21879 1.24722 1.28080 1.35491 1.38590 Alpha virt. eigenvalues -- 1.43337 1.53484 1.55509 1.62786 1.66837 Alpha virt. eigenvalues -- 1.70687 1.73174 1.75382 1.77618 1.78990 Alpha virt. eigenvalues -- 1.82968 1.85360 1.86101 1.87598 1.92672 Alpha virt. eigenvalues -- 2.01683 2.03053 2.05846 2.09159 2.15329 Alpha virt. eigenvalues -- 2.18274 2.37505 2.37607 2.41877 2.47435 Alpha virt. eigenvalues -- 2.64080 2.64742 2.71742 2.80472 2.81186 Alpha virt. eigenvalues -- 2.85666 2.86391 2.88390 3.00789 3.03368 Alpha virt. eigenvalues -- 3.55980 3.60815 3.74055 3.74181 3.83379 Alpha virt. eigenvalues -- 3.87610 4.30636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322393 0.343856 0.342917 0.195777 -0.077918 -0.095129 2 H 0.343856 0.461465 -0.016331 -0.024724 0.001001 0.001681 3 H 0.342917 -0.016331 0.460932 -0.022854 0.006858 0.004137 4 N 0.195777 -0.024724 -0.022854 5.832658 0.279653 0.281684 5 O -0.077918 0.001001 0.006858 0.279653 8.215996 -0.084609 6 O -0.095129 0.001681 0.004137 0.281684 -0.084609 8.228281 7 N 0.195862 -0.023657 -0.024790 -0.018831 0.000896 0.005336 8 O -0.093963 0.004122 0.001492 0.005093 -0.000191 -0.002465 9 O -0.077859 0.006597 0.000989 0.000943 -0.000047 -0.000205 7 8 9 1 C 0.195862 -0.093963 -0.077859 2 H -0.023657 0.004122 0.006597 3 H -0.024790 0.001492 0.000989 4 N -0.018831 0.005093 0.000943 5 O 0.000896 -0.000191 -0.000047 6 O 0.005336 -0.002465 -0.000205 7 N 5.832376 0.284058 0.279096 8 O 0.284058 8.224873 -0.084451 9 O 0.279096 -0.084451 8.232984 Mulliken atomic charges: 1 1 C -0.055936 2 H 0.245992 3 H 0.246651 4 N 0.470603 5 O -0.341639 6 O -0.338712 7 N 0.469655 8 O -0.338569 9 O -0.358046 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.436707 2 H 0.000000 3 H 0.000000 4 N 0.470603 5 O -0.341639 6 O -0.338712 7 N 0.469655 8 O -0.338569 9 O -0.358046 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194296 2 H 0.048064 3 H 0.048818 4 N 0.956454 5 O -0.546523 6 O -0.542918 7 N 0.953530 8 O -0.542781 9 O -0.568941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291178 2 H 0.000000 3 H 0.000000 4 N 0.956454 5 O -0.546523 6 O -0.542918 7 N 0.953530 8 O -0.542781 9 O -0.568941 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.4387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2085 Y= -3.1846 Z= -0.0324 Tot= 3.1916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7047 YY= -36.8988 ZZ= -38.0562 XY= -0.0787 XZ= 1.3344 YZ= 0.0143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8182 YY= 3.9878 ZZ= 2.8304 XY= -0.0787 XZ= 1.3344 YZ= 0.0143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4738 YYY= -2.1733 ZZZ= -0.0561 XYY= 0.1613 XXY= 1.9046 XXZ= -0.2020 XZZ= 0.1246 YZZ= -2.5698 YYZ= -0.0104 XYZ= -4.7962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.3397 YYYY= -127.9594 ZZZZ= -100.6976 XXXY= -0.4802 XXXZ= 12.3602 YYYX= -0.1032 YYYZ= 0.0439 ZZZX= -0.7596 ZZZY= 0.0123 XXYY= -112.5488 XXZZ= -105.7202 YYZZ= -37.1962 XXYZ= 0.1285 YYXZ= -1.6166 ZZXY= -0.0226 N-N= 3.130764527043D+02 E-N=-1.680707138661D+03 KE= 4.457258714644D+02 Exact polarizability: 43.843 0.060 36.253 -7.453 0.023 33.677 Approx polarizability: 69.494 0.021 71.063 -27.244 0.183 70.175 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269470 -0.000021921 0.000150614 2 1 0.000002315 0.000007398 -0.000046625 3 1 -0.000018834 0.000002288 -0.000068622 4 7 0.002303429 0.000237329 -0.000665970 5 8 -0.001457625 -0.000092626 0.000366783 6 8 -0.000932317 0.000082924 0.000283597 7 7 0.002370778 -0.000240106 -0.000738867 8 8 -0.000968673 -0.000056540 0.000281624 9 8 -0.001568542 0.000081254 0.000437465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370778 RMS 0.000839672 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.0764527043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 313.0764527043 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) = -449.489684303 A.U. after 11 cycles Convg = 0.2657D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 109 NOA= 27 NOB= 27 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 37.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22285 -19.22281 -19.22220 -19.22214 -14.61257 Alpha occ. eigenvalues -- -14.61252 -10.32735 -1.27316 -1.26015 -1.09898 Alpha occ. eigenvalues -- -1.09630 -0.88777 -0.73487 -0.63669 -0.59662 Alpha occ. eigenvalues -- -0.59102 -0.58161 -0.54744 -0.54022 -0.53069 Alpha occ. eigenvalues -- -0.47939 -0.35574 -0.35155 -0.34555 -0.33636 Alpha occ. eigenvalues -- -0.33135 -0.32194 Alpha virt. eigenvalues -- -0.10612 -0.10274 0.07397 0.07721 0.09759 Alpha virt. eigenvalues -- 0.11274 0.23148 0.23929 0.31225 0.35820 Alpha virt. eigenvalues -- 0.44138 0.44856 0.51905 0.54975 0.59831 Alpha virt. eigenvalues -- 0.63842 0.65379 0.71692 0.73858 0.75714 Alpha virt. eigenvalues -- 0.77958 0.79936 0.81230 0.83060 0.85508 Alpha virt. eigenvalues -- 0.89584 0.90763 0.95194 0.96156 0.99040 Alpha virt. eigenvalues -- 0.99308 1.01796 1.02792 1.04149 1.21085 Alpha virt. eigenvalues -- 1.21920 1.24753 1.28100 1.35523 1.38556 Alpha virt. eigenvalues -- 1.43351 1.53533 1.55513 1.62794 1.66910 Alpha virt. eigenvalues -- 1.70696 1.73192 1.75445 1.77569 1.78971 Alpha virt. eigenvalues -- 1.82979 1.85444 1.86161 1.87620 1.92691 Alpha virt. eigenvalues -- 2.01753 2.03131 2.05878 2.09208 2.15369 Alpha virt. eigenvalues -- 2.18344 2.37539 2.37676 2.41937 2.47465 Alpha virt. eigenvalues -- 2.64411 2.64420 2.71790 2.80663 2.81005 Alpha virt. eigenvalues -- 2.85864 2.86108 2.88455 3.00825 3.03343 Alpha virt. eigenvalues -- 3.56010 3.60807 3.74063 3.74228 3.83339 Alpha virt. eigenvalues -- 3.87596 4.30820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319410 0.344456 0.344406 0.196093 -0.077307 -0.094474 2 H 0.344456 0.454542 -0.015549 -0.024782 0.000969 0.001615 3 H 0.344406 -0.015549 0.454465 -0.023325 0.006562 0.004100 4 N 0.196093 -0.024782 -0.023325 5.831895 0.280820 0.282102 5 O -0.077307 0.000969 0.006562 0.280820 8.219681 -0.084501 6 O -0.094474 0.001615 0.004100 0.282102 -0.084501 8.234398 7 N 0.196250 -0.023316 -0.024744 -0.018577 0.000926 0.005174 8 O -0.094473 0.004091 0.001596 0.005192 -0.000205 -0.002412 9 O -0.077386 0.006516 0.000956 0.000946 -0.000047 -0.000201 7 8 9 1 C 0.196250 -0.094473 -0.077386 2 H -0.023316 0.004091 0.006516 3 H -0.024744 0.001596 0.000956 4 N -0.018577 0.005192 0.000946 5 O 0.000926 -0.000205 -0.000047 6 O 0.005174 -0.002412 -0.000201 7 N 5.831533 0.282374 0.280737 8 O 0.282374 8.234037 -0.084478 9 O 0.280737 -0.084478 8.219825 Mulliken atomic charges: 1 1 C -0.056975 2 H 0.251457 3 H 0.251533 4 N 0.469635 5 O -0.346899 6 O -0.345802 7 N 0.469642 8 O -0.345722 9 O -0.346869 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446015 2 H 0.000000 3 H 0.000000 4 N 0.469635 5 O -0.346899 6 O -0.345802 7 N 0.469642 8 O -0.345722 9 O -0.346869 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194988 2 H 0.053051 3 H 0.053005 4 N 0.954765 5 O -0.553624 6 O -0.551826 7 N 0.955483 8 O -0.551821 9 O -0.554021 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.301044 2 H 0.000000 3 H 0.000000 4 N 0.954765 5 O -0.553624 6 O -0.551826 7 N 0.955483 8 O -0.551821 9 O -0.554021 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.3800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= -3.3588 Z= 0.0034 Tot= 3.3588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6394 YY= -36.8696 ZZ= -38.0717 XY= -0.0042 XZ= 1.2429 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7791 YY= 3.9906 ZZ= 2.7885 XY= -0.0042 XZ= 1.2429 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0285 YYY= -2.6404 ZZZ= -0.0033 XYY= 0.0068 XXY= 1.5660 XXZ= 0.0076 XZZ= -0.0239 YZZ= -2.7478 YYZ= 0.0029 XYZ= -4.8470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.6440 YYYY= -127.7210 ZZZZ= -100.7418 XXXY= -0.0392 XXXZ= 12.0372 YYYX= 0.0063 YYYZ= 0.0135 ZZZX= -0.9371 ZZZY= -0.0151 XXYY= -112.5302 XXZZ= -105.7406 YYZZ= -37.1714 XXYZ= -0.0105 YYXZ= -1.7751 ZZXY= 0.0012 N-N= 3.130764527043D+02 E-N=-1.680729161894D+03 KE= 4.457263178237D+02 Exact polarizability: 43.797 0.020 36.174 -7.471 0.006 33.622 Approx polarizability: 69.453 0.076 70.786 -27.269 0.031 69.988 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000939 -0.000306446 0.000002100 2 1 0.000022575 -0.000181820 -0.000015139 3 1 -0.000022882 -0.000182213 0.000015400 4 7 -0.000073436 -0.001634803 -0.001052282 5 8 -0.000326493 0.000785637 0.000410164 6 8 0.000198553 0.001184714 0.000613911 7 7 0.000069257 -0.001641677 0.001044517 8 8 -0.000197501 0.001188257 -0.000610688 9 8 0.000328987 0.000788351 -0.000407983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641677 RMS 0.000698407 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.0764527043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 313.0764527043 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) = -449.484948736 A.U. after 11 cycles Convg = 0.2732D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 109 NOA= 27 NOB= 27 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 37.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22300 -19.22297 -19.22225 -19.22219 -14.61304 Alpha occ. eigenvalues -- -14.61299 -10.33120 -1.27337 -1.26030 -1.09913 Alpha occ. eigenvalues -- -1.09643 -0.89007 -0.73595 -0.63872 -0.59783 Alpha occ. eigenvalues -- -0.59179 -0.58210 -0.54788 -0.54013 -0.53145 Alpha occ. eigenvalues -- -0.48255 -0.35629 -0.35143 -0.34514 -0.33582 Alpha occ. eigenvalues -- -0.33071 -0.32263 Alpha virt. eigenvalues -- -0.10635 -0.10329 0.06697 0.07284 0.09425 Alpha virt. eigenvalues -- 0.10525 0.23120 0.23886 0.31114 0.35694 Alpha virt. eigenvalues -- 0.43742 0.44453 0.51746 0.54993 0.59619 Alpha virt. eigenvalues -- 0.63720 0.65427 0.71364 0.73767 0.75517 Alpha virt. eigenvalues -- 0.78134 0.80105 0.81054 0.82920 0.85217 Alpha virt. eigenvalues -- 0.89671 0.90781 0.95000 0.96179 0.98993 Alpha virt. eigenvalues -- 0.99320 1.01873 1.02958 1.04046 1.20946 Alpha virt. eigenvalues -- 1.21840 1.24687 1.28063 1.35498 1.38582 Alpha virt. eigenvalues -- 1.43323 1.53435 1.55498 1.62787 1.66765 Alpha virt. eigenvalues -- 1.70695 1.73187 1.75386 1.77605 1.78959 Alpha virt. eigenvalues -- 1.82965 1.85276 1.86033 1.87579 1.92633 Alpha virt. eigenvalues -- 2.01618 2.02994 2.05809 2.09088 2.15290 Alpha virt. eigenvalues -- 2.18198 2.37476 2.37547 2.41813 2.47388 Alpha virt. eigenvalues -- 2.64404 2.64412 2.71698 2.80750 2.80930 Alpha virt. eigenvalues -- 2.85842 2.86267 2.88320 3.00834 3.03308 Alpha virt. eigenvalues -- 3.55990 3.60790 3.74070 3.74148 3.83398 Alpha virt. eigenvalues -- 3.87601 4.30452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325237 0.342309 0.342253 0.195480 -0.078422 -0.094601 2 H 0.342309 0.468016 -0.017130 -0.024768 0.001036 0.001576 3 H 0.342253 -0.017130 0.467976 -0.023192 0.006947 0.004169 4 N 0.195480 -0.024768 -0.023192 5.833394 0.278103 0.283304 5 O -0.078422 0.001036 0.006947 0.278103 8.229069 -0.084579 6 O -0.094601 0.001576 0.004169 0.283304 -0.084579 8.219180 7 N 0.195627 -0.023185 -0.024733 -0.019086 0.000893 0.005239 8 O -0.094596 0.004160 0.001556 0.005257 -0.000195 -0.002520 9 O -0.078500 0.006900 0.001024 0.000913 -0.000047 -0.000191 7 8 9 1 C 0.195627 -0.094596 -0.078500 2 H -0.023185 0.004160 0.006900 3 H -0.024733 0.001556 0.001024 4 N -0.019086 0.005257 0.000913 5 O 0.000893 -0.000195 -0.000047 6 O 0.005239 -0.002520 -0.000191 7 N 5.833022 0.283591 0.278010 8 O 0.283591 8.218776 -0.084554 9 O 0.278010 -0.084554 8.229237 Mulliken atomic charges: 1 1 C -0.054787 2 H 0.241086 3 H 0.241131 4 N 0.470595 5 O -0.352804 6 O -0.331577 7 N 0.470621 8 O -0.331474 9 O -0.352792 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.427431 2 H 0.000000 3 H 0.000000 4 N 0.470595 5 O -0.352804 6 O -0.331577 7 N 0.470621 8 O -0.331474 9 O -0.352792 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194078 2 H 0.043837 3 H 0.043768 4 N 0.954286 5 O -0.561364 6 O -0.533935 7 N 0.955007 8 O -0.533895 9 O -0.561781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.281683 2 H 0.000000 3 H 0.000000 4 N 0.954286 5 O -0.561364 6 O -0.533935 7 N 0.955007 8 O -0.533895 9 O -0.561781 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.4977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= -3.0105 Z= 0.0034 Tot= 3.0105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7691 YY= -36.9286 ZZ= -38.0413 XY= -0.0045 XZ= 1.4263 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8561 YY= 3.9844 ZZ= 2.8717 XY= -0.0045 XZ= 1.4263 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0305 YYY= -1.7053 ZZZ= -0.0032 XYY= 0.0067 XXY= 2.2423 XXZ= 0.0082 XZZ= -0.0236 YZZ= -2.3914 YYZ= 0.0028 XYZ= -4.7459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -570.0194 YYYY= -128.2024 ZZZZ= -100.6556 XXXY= -0.0403 XXXZ= 12.6839 YYYX= 0.0050 YYYZ= 0.0127 ZZZX= -0.5820 ZZZY= -0.0148 XXYY= -112.5670 XXZZ= -105.7012 YYZZ= -37.2229 XXYZ= -0.0105 YYXZ= -1.4583 ZZXY= 0.0014 N-N= 3.130764527043D+02 E-N=-1.680684901705D+03 KE= 4.457253538151D+02 Exact polarizability: 43.876 0.021 36.333 -7.436 0.006 33.732 Approx polarizability: 69.507 0.076 71.341 -27.218 0.031 70.361 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001492 0.000278400 0.000002477 2 1 -0.000000648 0.000178751 0.000040211 3 1 0.000000474 0.000178104 -0.000039907 4 7 0.000003786 0.001619288 0.001108168 5 8 0.000399770 -0.000806663 -0.000474956 6 8 -0.000161382 -0.001131200 -0.000602586 7 7 -0.000001016 0.001624795 -0.001114083 8 8 0.000158813 -0.001133786 0.000606456 9 8 -0.000401288 -0.000807690 0.000474220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624795 RMS 0.000701779 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.0764527043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 313.0764527043 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) = -449.487309403 A.U. after 10 cycles Convg = 0.7660D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 109 NOA= 27 NOB= 27 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 37.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22333 -19.22265 -19.22250 -19.22174 -14.61316 Alpha occ. eigenvalues -- -14.61240 -10.32928 -1.27328 -1.26021 -1.09912 Alpha occ. eigenvalues -- -1.09630 -0.88892 -0.73541 -0.63770 -0.59720 Alpha occ. eigenvalues -- -0.59141 -0.58186 -0.54765 -0.54020 -0.53107 Alpha occ. eigenvalues -- -0.48098 -0.35601 -0.35153 -0.34534 -0.33614 Alpha occ. eigenvalues -- -0.33095 -0.32228 Alpha virt. eigenvalues -- -0.10631 -0.10294 0.07027 0.07515 0.09578 Alpha virt. eigenvalues -- 0.10921 0.23131 0.23910 0.31170 0.35757 Alpha virt. eigenvalues -- 0.43940 0.44654 0.51825 0.54983 0.59725 Alpha virt. eigenvalues -- 0.63778 0.65406 0.71530 0.73812 0.75614 Alpha virt. eigenvalues -- 0.78036 0.80035 0.81136 0.82996 0.85359 Alpha virt. eigenvalues -- 0.89624 0.90774 0.95096 0.96170 0.98999 Alpha virt. eigenvalues -- 0.99331 1.01831 1.02878 1.04097 1.21016 Alpha virt. eigenvalues -- 1.21879 1.24720 1.28082 1.35510 1.38569 Alpha virt. eigenvalues -- 1.43337 1.53484 1.55506 1.62790 1.66837 Alpha virt. eigenvalues -- 1.70695 1.73190 1.75415 1.77588 1.78966 Alpha virt. eigenvalues -- 1.82972 1.85360 1.86097 1.87599 1.92662 Alpha virt. eigenvalues -- 2.01685 2.03063 2.05843 2.09149 2.15329 Alpha virt. eigenvalues -- 2.18270 2.37506 2.37614 2.41874 2.47426 Alpha virt. eigenvalues -- 2.64372 2.64451 2.71744 2.80704 2.80969 Alpha virt. eigenvalues -- 2.85843 2.86198 2.88387 3.00829 3.03326 Alpha virt. eigenvalues -- 3.56000 3.60799 3.74064 3.74190 3.83367 Alpha virt. eigenvalues -- 3.87600 4.30636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322207 0.342725 0.343985 0.195933 -0.077235 -0.094828 2 H 0.342725 0.468761 -0.016331 -0.025280 0.001010 0.001659 3 H 0.343985 -0.016331 0.453766 -0.022890 0.006602 0.004085 4 N 0.195933 -0.025280 -0.022890 5.833047 0.279951 0.281922 5 O -0.077235 0.001010 0.006602 0.279951 8.218357 -0.084500 6 O -0.094828 0.001659 0.004085 0.281922 -0.084500 8.233780 7 N 0.195880 -0.023629 -0.024243 -0.018836 0.000897 0.005229 8 O -0.094257 0.004175 0.001514 0.005207 -0.000197 -0.002466 9 O -0.078558 0.006857 0.000981 0.000943 -0.000047 -0.000199 7 8 9 1 C 0.195880 -0.094257 -0.078558 2 H -0.023629 0.004175 0.006857 3 H -0.024243 0.001514 0.000981 4 N -0.018836 0.005207 0.000943 5 O 0.000897 -0.000197 -0.000047 6 O 0.005229 -0.002466 -0.000199 7 N 5.831843 0.283773 0.278861 8 O 0.283773 8.219434 -0.084554 9 O 0.278861 -0.084554 8.230527 Mulliken atomic charges: 1 1 C -0.055853 2 H 0.240054 3 H 0.252531 4 N 0.470003 5 O -0.344838 6 O -0.344681 7 N 0.470226 8 O -0.332628 9 O -0.354812 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.436731 2 H 0.000000 3 H 0.000000 4 N 0.470003 5 O -0.344838 6 O -0.344681 7 N 0.470226 8 O -0.332628 9 O -0.354812 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194574 2 H 0.043913 3 H 0.052900 4 N 0.954061 5 O -0.550948 6 O -0.550376 7 N 0.955669 8 O -0.535385 9 O -0.564408 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291387 2 H 0.000000 3 H 0.000000 4 N 0.954061 5 O -0.550948 6 O -0.550376 7 N 0.955669 8 O -0.535385 9 O -0.564408 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.4389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0338 Y= -3.1847 Z= -0.1584 Tot= 3.1888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7041 YY= -36.8989 ZZ= -38.0568 XY= -0.0968 XZ= 1.3341 YZ= 0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8175 YY= 3.9877 ZZ= 2.8298 XY= -0.0968 XZ= 1.3341 YZ= 0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4597 YYY= -2.1731 ZZZ= -0.3265 XYY= -0.0189 XXY= 1.9038 XXZ= -0.3707 XZZ= -0.0281 YZZ= -2.5695 YYZ= -0.1990 XYZ= -4.7966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.3313 YYYY= -127.9601 ZZZZ= -100.7001 XXXY= -0.4076 XXXZ= 12.3587 YYYX= -0.1621 YYYZ= 0.1081 ZZZX= -0.7609 ZZZY= -0.0079 XXYY= -112.5484 XXZZ= -105.7209 YYZZ= -37.1974 XXYZ= -0.0196 YYXZ= -1.6168 ZZXY= -0.1509 N-N= 3.130764527043D+02 E-N=-1.680707005031D+03 KE= 4.457258243854D+02 Exact polarizability: 43.836 0.003 36.253 -7.454 -0.050 33.677 Approx polarizability: 69.479 0.022 71.062 -27.244 -0.118 70.174 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043638 -0.000009854 -0.000539477 2 1 0.000016436 0.000043706 -0.000086291 3 1 -0.000006020 -0.000039258 -0.000118336 4 7 0.000548032 -0.001098757 -0.001421115 5 8 -0.000530410 0.000331935 0.000812912 6 8 0.000018961 0.000724207 0.000983465 7 7 0.000619107 0.001081815 -0.001477866 8 8 -0.000019177 -0.000690561 0.000956025 9 8 -0.000603292 -0.000343234 0.000890684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477866 RMS 0.000688364 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.0764527043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 313.0764527043 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) = -449.487314440 A.U. after 10 cycles Convg = 0.7639D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 109 NOA= 27 NOB= 27 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 9.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 37.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22336 -19.22271 -19.22247 -19.22168 -14.61321 Alpha occ. eigenvalues -- -14.61234 -10.32927 -1.27328 -1.26021 -1.09914 Alpha occ. eigenvalues -- -1.09628 -0.88892 -0.73541 -0.63770 -0.59721 Alpha occ. eigenvalues -- -0.59142 -0.58185 -0.54765 -0.54020 -0.53107 Alpha occ. eigenvalues -- -0.48097 -0.35601 -0.35153 -0.34534 -0.33615 Alpha occ. eigenvalues -- -0.33094 -0.32228 Alpha virt. eigenvalues -- -0.10630 -0.10294 0.07031 0.07512 0.09579 Alpha virt. eigenvalues -- 0.10922 0.23131 0.23911 0.31170 0.35758 Alpha virt. eigenvalues -- 0.43941 0.44654 0.51825 0.54983 0.59725 Alpha virt. eigenvalues -- 0.63777 0.65407 0.71530 0.73812 0.75614 Alpha virt. eigenvalues -- 0.78037 0.80036 0.81135 0.82995 0.85359 Alpha virt. eigenvalues -- 0.89624 0.90774 0.95096 0.96170 0.99000 Alpha virt. eigenvalues -- 0.99330 1.01832 1.02877 1.04098 1.21014 Alpha virt. eigenvalues -- 1.21881 1.24721 1.28081 1.35510 1.38569 Alpha virt. eigenvalues -- 1.43338 1.53482 1.55507 1.62790 1.66838 Alpha virt. eigenvalues -- 1.70696 1.73189 1.75415 1.77588 1.78966 Alpha virt. eigenvalues -- 1.82972 1.85361 1.86096 1.87600 1.92663 Alpha virt. eigenvalues -- 2.01685 2.03062 2.05844 2.09149 2.15329 Alpha virt. eigenvalues -- 2.18271 2.37508 2.37612 2.41874 2.47426 Alpha virt. eigenvalues -- 2.64364 2.64459 2.71744 2.80702 2.80971 Alpha virt. eigenvalues -- 2.85842 2.86200 2.88387 3.00829 3.03326 Alpha virt. eigenvalues -- 3.55999 3.60799 3.74069 3.74185 3.83370 Alpha virt. eigenvalues -- 3.87598 4.30636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322196 0.344041 0.342676 0.195731 -0.078481 -0.094256 2 H 0.344041 0.453806 -0.016328 -0.024279 0.000993 0.001534 3 H 0.342676 -0.016328 0.468682 -0.023638 0.006904 0.004184 4 N 0.195731 -0.024279 -0.023638 5.832201 0.278948 0.283500 5 O -0.078481 0.000993 0.006904 0.278948 8.230403 -0.084578 6 O -0.094256 0.001534 0.004184 0.283500 -0.084578 8.219789 7 N 0.196089 -0.022883 -0.025244 -0.018835 0.000923 0.005188 8 O -0.094821 0.004076 0.001638 0.005246 -0.000203 -0.002466 9 O -0.077314 0.006556 0.000997 0.000916 -0.000047 -0.000193 7 8 9 1 C 0.196089 -0.094821 -0.077314 2 H -0.022883 0.004076 0.006556 3 H -0.025244 0.001638 0.000997 4 N -0.018835 0.005246 0.000916 5 O 0.000923 -0.000203 -0.000047 6 O 0.005188 -0.002466 -0.000193 7 N 5.832670 0.282209 0.279862 8 O 0.282209 8.233370 -0.084476 9 O 0.279862 -0.084476 8.218545 Mulliken atomic charges: 1 1 C -0.055861 2 H 0.252484 3 H 0.240128 4 N 0.470211 5 O -0.354862 6 O -0.332702 7 N 0.470022 8 O -0.344573 9 O -0.344847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.436752 2 H 0.000000 3 H 0.000000 4 N 0.470211 5 O -0.354862 6 O -0.332702 7 N 0.470022 8 O -0.344573 9 O -0.344847 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194575 2 H 0.052968 3 H 0.043868 4 N 0.954952 5 O -0.564038 6 O -0.535385 7 N 0.954783 8 O -0.550331 9 O -0.551393 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291411 2 H 0.000000 3 H 0.000000 4 N 0.954952 5 O -0.564038 6 O -0.535385 7 N 0.954783 8 O -0.550331 9 O -0.551393 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.4389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0379 Y= -3.1847 Z= 0.1651 Tot= 3.1892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7044 YY= -36.8991 ZZ= -38.0564 XY= 0.0881 XZ= 1.3351 YZ= -0.0141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8178 YY= 3.9876 ZZ= 2.8302 XY= 0.0881 XZ= 1.3351 YZ= -0.0141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4007 YYY= -2.1731 ZZZ= 0.3200 XYY= 0.0324 XXY= 1.9044 XXZ= 0.3864 XZZ= -0.0195 YZZ= -2.5696 YYZ= 0.2047 XYZ= -4.7964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.3331 YYYY= -127.9613 ZZZZ= -100.6981 XXXY= 0.3281 XXXZ= 12.3628 YYYX= 0.1734 YYYZ= -0.0819 ZZZX= -0.7581 ZZZY= -0.0219 XXYY= -112.5486 XXZZ= -105.7212 YYZZ= -37.1969 XXYZ= -0.0015 YYXZ= -1.6165 ZZXY= 0.1535 N-N= 3.130764527043D+02 E-N=-1.680707048641D+03 KE= 4.457258265340D+02 Exact polarizability: 43.835 0.038 36.253 -7.454 0.061 33.677 Approx polarizability: 69.478 0.130 71.061 -27.243 0.181 70.174 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046091 -0.000009002 0.000543985 2 1 0.000005738 -0.000039130 0.000118635 3 1 -0.000016640 0.000042847 0.000086630 4 7 -0.000621050 0.001083366 0.001479024 5 8 0.000605693 -0.000344194 -0.000894060 6 8 0.000017533 -0.000691838 -0.000956488 7 7 -0.000547581 -0.001098540 0.001406306 8 8 -0.000018819 0.000723793 -0.000975825 9 8 0.000529034 0.000332697 -0.000808207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479024 RMS 0.000687274 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 4.2732826535D-04 Isotropic polarizability= 37.92 Bohr**3. 1 2 3 1 0.438392D+02 2 0.205442D-01 0.362525D+02 3 -0.745403D+01 0.558500D-02 0.336775D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.4535432191D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 19 D= 6.6859974920D-04 Max difference in off-diagonal hyperpolarizabilities= 2.4100281911D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.560680D+00 K= 2 block: 1 2 1 -0.210104D+02 2 -0.332722D-01 -0.421240D+02 K= 3 block: 1 2 3 1 0.860818D-01 2 -0.928858D+01 -0.609890D-02 3 -0.302191D-01 -0.292412D+02 0.958359D-01 Full mass-weighted force constant matrix: Low frequencies --- -17.8282 -6.9377 -0.0003 0.0011 0.0013 1.9867 Low frequencies --- 3.1369 59.4902 199.3174 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.2803404 13.3089950 794.7041900 Diagonal vibrational hyperpolarizability: -0.2127116 231.0716534 1.8295408 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 -- -17.7484 59.4894 199.3174 Red. masses -- 4.9010 15.7123 13.1970 Frc consts -- 0.0009 0.0328 0.3089 IR Inten -- 9.4054 0.8060 4.5343 Raman Activ -- 0.6325 3.4494 1.0890 Depolar (P) -- 0.7500 0.7500 0.6269 Depolar (U) -- 0.8571 0.8571 0.7707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.31 0.00 0.09 0.00 0.00 0.28 0.00 2 1 -0.04 0.31 0.51 0.05 0.07 -0.01 -0.05 0.27 -0.01 3 1 -0.04 -0.31 0.51 -0.05 0.07 0.01 0.05 0.27 0.01 4 7 0.00 0.01 0.02 0.05 0.02 -0.07 0.17 0.07 0.08 5 8 -0.13 0.08 -0.22 0.12 -0.36 0.25 0.06 -0.15 0.03 6 8 0.14 0.00 0.05 0.05 0.30 -0.42 0.51 -0.04 0.24 7 7 0.00 -0.01 0.02 -0.05 0.02 0.07 -0.17 0.07 -0.08 8 8 0.14 0.00 0.05 -0.05 0.30 0.42 -0.51 -0.03 -0.24 9 8 -0.13 -0.08 -0.22 -0.12 -0.36 -0.25 -0.06 -0.15 -0.03 4 5 6 A A A Frequencies -- 401.5014 419.1551 577.2298 Red. masses -- 3.6659 13.6686 6.7089 Frc consts -- 0.3482 1.4149 1.3170 IR Inten -- 1.0244 1.0605 11.4041 Raman Activ -- 1.6512 8.4561 2.4120 Depolar (P) -- 0.7499 0.4078 0.2013 Depolar (U) -- 0.8571 0.5793 0.3352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.15 0.00 -0.14 0.00 0.00 -0.31 0.00 2 1 0.12 -0.45 -0.44 0.21 -0.12 0.04 -0.45 -0.28 -0.02 3 1 0.12 0.45 -0.44 -0.21 -0.14 -0.02 0.45 -0.29 0.03 4 7 -0.04 0.11 0.05 0.26 -0.06 -0.14 0.07 -0.15 0.28 5 8 -0.13 -0.03 0.01 0.50 0.25 0.04 -0.05 0.12 -0.04 6 8 0.17 0.13 0.04 0.04 -0.13 -0.10 0.13 0.15 -0.09 7 7 -0.04 -0.12 0.05 -0.25 -0.06 0.14 -0.07 -0.15 -0.28 8 8 0.17 -0.13 0.04 -0.04 -0.13 0.10 -0.13 0.15 0.09 9 8 -0.13 0.04 0.01 -0.50 0.24 -0.04 0.05 0.12 0.04 7 8 9 A A A Frequencies -- 603.2936 698.2525 807.4146 Red. masses -- 3.9624 5.7882 9.9017 Frc consts -- 0.8497 1.6627 3.8032 IR Inten -- 8.3951 42.2384 17.2574 Raman Activ -- 0.3362 5.3182 4.3165 Depolar (P) -- 0.7498 0.7500 0.5686 Depolar (U) -- 0.8570 0.8571 0.7250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.41 0.00 0.02 0.00 0.35 0.00 2 1 0.09 0.53 0.32 0.56 -0.03 0.02 -0.26 0.32 -0.06 3 1 0.09 -0.53 0.32 0.56 0.03 0.02 0.26 0.32 0.05 4 7 -0.09 0.18 -0.21 0.05 0.09 -0.01 0.28 -0.09 0.21 5 8 0.02 -0.04 0.09 -0.07 -0.19 -0.10 0.09 -0.13 -0.23 6 8 0.06 -0.04 0.08 -0.16 0.01 0.10 -0.24 0.06 0.04 7 7 -0.09 -0.18 -0.21 0.05 -0.09 -0.01 -0.28 -0.09 -0.21 8 8 0.06 0.04 0.08 -0.16 -0.02 0.10 0.24 0.06 -0.04 9 8 0.02 0.04 0.09 -0.07 0.19 -0.10 -0.09 -0.13 0.23 10 11 12 A A A Frequencies -- 933.2952 949.5766 1046.5448 Red. masses -- 6.5043 8.8212 2.0594 Frc consts -- 3.3380 4.6864 1.3289 IR Inten -- 25.9694 0.2438 3.7018 Raman Activ -- 2.8650 11.6737 0.6230 Depolar (P) -- 0.7498 0.0188 0.7500 Depolar (U) -- 0.8570 0.0370 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.00 0.05 0.00 0.50 0.00 -0.05 0.00 0.24 2 1 0.53 -0.09 0.01 -0.13 0.41 -0.08 0.03 -0.65 -0.18 3 1 0.53 0.08 0.01 0.14 0.42 0.08 0.03 0.65 -0.18 4 7 -0.20 -0.12 -0.02 -0.12 -0.24 0.08 -0.02 0.05 -0.09 5 8 -0.10 0.11 0.13 -0.06 0.16 0.09 0.05 -0.01 0.00 6 8 0.10 -0.13 -0.13 0.06 -0.16 -0.20 -0.01 -0.04 0.00 7 7 -0.20 0.12 -0.02 0.12 -0.23 -0.08 -0.02 -0.05 -0.09 8 8 0.10 0.13 -0.13 -0.06 -0.16 0.19 -0.01 0.04 0.00 9 8 -0.10 -0.11 0.13 0.06 0.15 -0.09 0.05 0.01 0.00 13 14 15 A A A Frequencies -- 1226.9406 1345.3390 1396.0140 Red. masses -- 1.1247 1.3393 12.0741 Frc consts -- 0.9976 1.4283 13.8638 IR Inten -- 4.9974 3.6763 165.5287 Raman Activ -- 7.5739 0.8851 6.0796 Depolar (P) -- 0.7299 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.16 0.00 -0.01 -0.01 0.00 0.01 2 1 0.70 -0.05 0.03 0.69 0.01 0.08 -0.32 -0.01 -0.03 3 1 -0.70 -0.05 -0.03 0.69 -0.01 0.08 -0.32 0.00 -0.03 4 7 0.03 -0.03 0.04 0.02 0.00 0.03 0.37 0.24 0.04 5 8 -0.03 0.01 0.01 0.00 0.00 -0.01 -0.28 0.06 0.15 6 8 0.00 0.02 0.00 -0.01 -0.02 -0.02 -0.03 -0.25 -0.18 7 7 -0.03 -0.03 -0.04 0.02 0.00 0.03 0.37 -0.24 0.04 8 8 0.00 0.02 0.00 -0.01 0.02 -0.02 -0.03 0.25 -0.18 9 8 0.03 0.01 -0.01 0.00 0.00 -0.01 -0.28 -0.06 0.15 16 17 18 A A A Frequencies -- 1436.5393 1474.0241 1686.2730 Red. masses -- 5.4229 1.2332 12.4215 Frc consts -- 6.5936 1.5786 20.8103 IR Inten -- 48.0112 1.1731 329.0121 Raman Activ -- 9.3939 7.7992 1.7540 Depolar (P) -- 0.2905 0.6533 0.7500 Depolar (U) -- 0.4502 0.7903 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 -0.07 0.00 -0.04 0.00 0.05 2 1 0.07 -0.45 -0.36 0.04 0.56 0.41 0.25 -0.13 -0.04 3 1 -0.07 -0.45 0.36 -0.04 0.56 -0.41 0.25 0.13 -0.04 4 7 -0.24 -0.16 -0.03 -0.05 -0.03 0.00 0.25 -0.32 -0.36 5 8 0.17 -0.03 -0.09 0.03 -0.01 -0.02 -0.20 0.08 0.13 6 8 0.02 0.15 0.11 0.00 0.03 0.02 -0.02 0.19 0.16 7 7 0.24 -0.16 0.03 0.05 -0.03 0.00 0.25 0.32 -0.35 8 8 -0.02 0.15 -0.11 0.00 0.03 -0.02 -0.02 -0.19 0.16 9 8 -0.17 -0.03 0.09 -0.03 -0.01 0.02 -0.20 -0.08 0.13 19 20 21 A A A Frequencies -- 1710.0694 3152.4238 3235.9602 Red. masses -- 11.5574 1.0547 1.1155 Frc consts -- 19.9130 6.1756 6.8824 IR Inten -- 170.4803 1.6637 3.3855 Raman Activ -- 4.2498 66.2170 36.7093 Depolar (P) -- 0.7500 0.0847 0.7500 Depolar (U) -- 0.8571 0.1562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.07 0.00 0.01 0.00 -0.10 2 1 0.31 -0.12 -0.04 -0.06 -0.38 0.59 -0.06 -0.39 0.59 3 1 -0.31 -0.12 0.04 0.06 -0.38 -0.59 -0.06 0.39 0.58 4 7 -0.24 0.32 0.34 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.18 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.02 -0.19 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.24 0.32 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 -0.19 0.15 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.18 -0.07 0.12 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 106.00146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 292.69867 990.069341026.34304 X 1.00000 0.00001 -0.00075 Y -0.00001 1.00000 -0.00031 Z 0.00075 0.00031 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29591 0.08748 0.08439 Rotational constants (GHZ): 6.16587 1.82284 1.75842 1 imaginary frequencies ignored. Zero-point vibrational energy 139715.8 (Joules/Mol) 33.39287 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.59 286.77 577.67 603.07 830.50 (Kelvin) 868.00 1004.63 1161.69 1342.80 1366.23 1505.74 1765.29 1935.64 2008.55 2066.86 2120.79 2426.17 2460.41 4535.63 4655.82 Zero-point correction= 0.053215 (Hartree/Particle) Thermal correction to Energy= 0.058715 Thermal correction to Enthalpy= 0.059660 Thermal correction to Gibbs Free Energy= 0.022874 Sum of electronic and zero-point Energies= -449.434037 Sum of electronic and thermal Energies= -449.428536 Sum of electronic and thermal Enthalpies= -449.427592 Sum of electronic and thermal Free Energies= -449.464377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.844 18.141 77.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.892 Rotational 0.889 2.981 27.189 Vibrational 35.067 12.179 10.340 Vibration 1 0.597 1.974 4.474 Vibration 2 0.637 1.841 2.139 Vibration 3 0.767 1.467 0.957 Vibration 4 0.782 1.429 0.895 Vibration 5 0.934 1.081 0.491 Vibration 6 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.300984D-10 -10.521457 -24.226550 Total V=0 0.902942D+14 13.955660 32.134095 Vib (Bot) 0.359405D-23 -23.444416 -53.982762 Vib (Bot) 1 0.347146D+01 0.540512 1.244575 Vib (Bot) 2 0.100065D+01 0.000283 0.000651 Vib (Bot) 3 0.443436D+00 -0.353169 -0.813201 Vib (Bot) 4 0.419183D+00 -0.377596 -0.869448 Vib (Bot) 5 0.264721D+00 -0.577212 -1.329080 Vib (Bot) 6 0.246669D+00 -0.607886 -1.399709 Vib (V=0) 0.107820D+02 1.032701 2.377883 Vib (V=0) 1 0.400728D+01 0.602850 1.388113 Vib (V=0) 2 0.161862D+01 0.209144 0.481572 Vib (V=0) 3 0.116831D+01 0.067557 0.155557 Vib (V=0) 4 0.115247D+01 0.061629 0.141906 Vib (V=0) 5 0.106575D+01 0.027657 0.063682 Vib (V=0) 6 0.105754D+01 0.024295 0.055941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.428966D+08 7.632423 17.574303 Rotational 0.195225D+06 5.290536 12.181909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010183 0.000010149 0.000001487 2 1 0.000003184 -0.000008884 0.000011907 3 1 -0.000008873 0.000000688 -0.000012116 4 7 0.000030550 -0.000015510 -0.000032053 5 8 -0.000025515 0.000026372 0.000031587 6 8 -0.000007254 -0.000011466 0.000018058 7 7 -0.000028774 0.000029292 0.000030620 8 8 -0.000006226 -0.000012757 -0.000018416 9 8 0.000032725 -0.000017883 -0.000031075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032725 RMS 0.000020405 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000010( 1) 0.000010( 10) 0.000001( 19) 2 H 0.000003( 2) -0.000009( 11) 0.000012( 20) 3 H -0.000009( 3) 0.000001( 12) -0.000012( 21) 4 N 0.000031( 4) -0.000016( 13) -0.000032( 22) 5 O -0.000026( 5) 0.000026( 14) 0.000032( 23) 6 O -0.000007( 6) -0.000011( 15) 0.000018( 24) 7 N -0.000029( 7) 0.000029( 16) 0.000031( 25) 8 O -0.000006( 8) -0.000013( 17) -0.000018( 26) 9 O 0.000033( 9) -0.000018( 18) -0.000031( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000032725 RMS 0.000020405 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 --- -0.00008 0.00211 0.01973 0.03449 0.04466 Eigenvalues --- 0.05906 0.08123 0.11499 0.12486 0.19379 Eigenvalues --- 0.27128 0.31305 0.34418 0.43253 0.50727 Eigenvalues --- 0.73641 0.93942 1.11011 1.17780 1.56829 Eigenvalues --- 1.60606 Eigenvalue 1 out of range, new value = 0.000083 Eigenvector: 1 X1 0.19126 Y1 -0.14240 Z1 0.02287 X2 0.17233 Y2 -0.47102 Z2 0.01232 X3 0.50065 Y3 -0.03003 Z3 0.01241 X4 -0.02032 Y4 0.00443 Z4 0.00245 X5 -0.35400 Y5 0.07395 Z5 -0.19771 X6 0.12624 Y6 0.01125 Z6 0.18115 X7 -0.01024 Y7 0.01841 Z7 0.00237 X8 0.02662 Y8 -0.12524 Z8 0.18011 X9 -0.17384 Y9 0.31915 Z9 -0.19660 Angle between quadratic step and forces= 87.96 degrees. Linear search not attempted -- first point. TrRot= -0.000233 0.000186 -0.000011 0.000224 0.000023 0.000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.99352 0.00001 0.00000 0.00172 0.00088 0.99441 Y1 1.33440 0.00001 0.00000 -0.00123 -0.00060 1.33381 Z1 -0.00013 0.00000 0.00000 0.00021 0.00017 0.00004 X2 3.04635 0.00000 0.00000 0.00154 0.00076 3.04711 Y2 1.22098 -0.00001 0.00000 -0.00430 -0.00275 1.21823 Z2 0.03636 0.00001 0.00000 0.00013 0.00005 0.03642 X3 0.29615 -0.00001 0.00000 0.00434 0.00264 0.29879 Y3 3.26848 0.00000 0.00000 -0.00027 0.00005 3.26853 Z3 -0.03732 -0.00001 0.00000 0.00009 0.00007 -0.03725 X4 -0.00996 0.00003 0.00000 -0.00001 -0.00022 -0.01017 Y4 0.05835 -0.00002 0.00000 -0.00005 0.00013 0.05848 Z4 2.33776 -0.00003 0.00000 0.00007 0.00006 2.33782 X5 -0.73238 -0.00003 0.00000 -0.00369 -0.00449 -0.73686 Y5 1.46690 0.00003 0.00000 0.00050 0.00036 1.46726 Z5 4.02307 0.00003 0.00000 -0.00188 -0.00187 4.02120 X6 0.09116 -0.00001 0.00000 0.00195 0.00278 0.09394 Y6 -2.24679 -0.00001 0.00000 0.00003 0.00026 -2.24653 Z6 2.38039 0.00002 0.00000 0.00194 0.00192 2.38231 X7 0.05844 -0.00003 0.00000 -0.00024 -0.00053 0.05791 Y7 0.00653 0.00003 0.00000 0.00032 0.00053 0.00706 Z7 -2.33770 0.00003 0.00000 -0.00003 -0.00005 -2.33775 X8 -2.17642 -0.00001 0.00000 -0.00007 -0.00011 -2.17652 Y8 -0.56738 -0.00001 0.00000 -0.00036 -0.00115 -0.56853 Z8 -2.37607 -0.00002 0.00000 0.00125 0.00129 -2.37478 X9 1.61225 0.00003 0.00000 -0.00152 -0.00173 1.61052 Y9 -0.27148 -0.00002 0.00000 0.00225 0.00316 -0.26832 Z9 -4.02722 -0.00003 0.00000 -0.00160 -0.00165 -4.02888 Item Value Threshold Converged? 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8,0.00150979,0.00299353,0.00193911,-0.00533256,-0.00023680,0.00254644, -0.00016226,0.22587995,-0.07007925,-0.39145215,0.04211782,0.00899152,0 .02111205,-0.29665884,0.08421469,0.42474757||-0.00001018,-0.00001015,- 0.00000149,-0.00000318,0.00000888,-0.00001191,0.00000887,-0.00000069,0 .00001212,-0.00003055,0.00001551,0.00003205,0.00002551,-0.00002637,-0. 00003159,0.00000725,0.00001147,-0.00001806,0.00002877,-0.00002929,-0.0 0003062,0.00000623,0.00001276,0.00001842,-0.00003272,0.00001788,0.0000 3108|||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 43 minutes 40.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 20:11:08 2010.