Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1780. 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; ------------------------ Oxamide (Oxalic diamide) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.31305 0.70718 -0.0003 N 1.65998 0.65273 -0.00134 O -0.37679 1.72045 -0.00007 C -0.31305 -0.70718 0.00034 H 2.10424 -0.25596 -0.00172 H 2.20453 1.50206 -0.00197 O 0.37679 -1.72045 0.00119 N -1.65998 -0.65273 0.00045 H -2.10424 0.25596 -0.00032 H -2.20453 -1.50206 0.00105 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 0.313048 0.707179 -0.000304 2 7 0 1.659978 0.652726 -0.001338 3 8 0 -0.376786 1.720452 -0.000072 4 6 0 -0.313047 -0.707180 0.000344 5 1 0 2.104238 -0.255961 -0.001720 6 1 0 2.204532 1.502056 -0.001971 7 8 0 0.376786 -1.720452 0.001194 8 7 0 -1.659979 -0.652726 0.000445 9 1 0 -2.104239 0.255960 -0.000318 10 1 0 -2.204532 -1.502056 0.001051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.348031 0.000000 3 O 1.225802 2.299663 0.000000 4 C 1.546741 2.396284 2.428468 0.000000 5 H 2.033717 1.011473 3.172016 2.459039 0.000000 6 H 2.051717 1.008911 2.590541 3.349467 1.760875 7 O 2.428468 2.697880 3.522455 1.225802 2.264693 8 N 2.396284 3.567397 2.697880 1.348031 3.785070 9 H 2.459039 3.785070 2.264692 2.033717 4.239498 10 H 3.349467 4.424650 3.704756 2.051717 4.485339 6 7 8 9 10 6 H 0.000000 7 O 3.704756 0.000000 8 N 4.424650 2.299663 0.000000 9 H 4.485339 3.172017 1.011473 0.000000 10 H 5.335217 2.590541 1.008911 1.760875 0.000000 Stoichiometry C2H4N2O2 Framework group C1[X(C2H4N2O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737853 0.231676 0.000304 2 7 0 -1.586088 -0.816028 0.001338 3 8 0 -1.043608 1.418734 0.000072 4 6 0 0.737853 -0.231676 -0.000344 5 1 0 -1.196787 -1.749582 0.001720 6 1 0 -2.583542 -0.664413 0.001971 7 8 0 1.043607 -1.418734 -0.001194 8 7 0 1.586089 0.816028 -0.000445 9 1 0 1.196787 1.749582 0.000318 10 1 0 2.583542 0.664413 -0.001051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6083269 3.7166613 2.2353117 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.394340854595 0.437804875946 0.000574768740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.394340854595 0.437804875946 0.000574768740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.394340854595 0.437804875946 0.000574768740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.394340854595 0.437804875946 0.000574768740 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -2.997272646712 -1.542070029852 0.002528939240 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 -2.997272646712 -1.542070029852 0.002528939240 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 -2.997272646712 -1.542070029852 0.002528939240 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -2.997272646712 -1.542070029852 0.002528939240 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -1.972132535244 2.681018321990 0.000136539927 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 -1.972132535244 2.681018321990 0.000136539927 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 -1.972132535244 2.681018321990 0.000136539927 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -1.972132535244 2.681018321990 0.000136539927 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.394340836429 -0.437805078388 -0.000649163791 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.394340836429 -0.437805078388 -0.000649163791 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.394340836429 -0.437805078388 -0.000649163791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.394340836429 -0.437805078388 -0.000649163791 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -2.261598758264 -3.306230000271 0.003250800092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -2.261598758264 -3.306230000271 0.003250800092 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.882186331494 -1.255558493921 0.003724604681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.882186331494 -1.255558493921 0.003724604681 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 1.972131664570 -2.681018300079 -0.002256127955 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 O7 Shell 22 SP 3 bf 66 - 69 1.972131664570 -2.681018300079 -0.002256127955 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 O7 Shell 23 SP 1 bf 70 - 73 1.972131664570 -2.681018300079 -0.002256127955 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 1.972131664570 -2.681018300079 -0.002256127955 0.8000000000D+00 0.1000000000D+01 Atom N8 Shell 25 S 6 bf 80 - 80 2.997273291315 1.542070069703 -0.000841253111 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 N8 Shell 26 SP 3 bf 81 - 84 2.997273291315 1.542070069703 -0.000841253111 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 N8 Shell 27 SP 1 bf 85 - 88 2.997273291315 1.542070069703 -0.000841253111 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 28 D 1 bf 89 - 94 2.997273291315 1.542070069703 -0.000841253111 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.261600547652 3.306230233689 0.000600415744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.261600547652 3.306230233689 0.000600415744 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.882187104284 1.255559020900 -0.001986548884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.882187104284 1.255559020900 -0.001986548884 0.1612777588D+00 0.1000000000D+01 There are 98 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8444600992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) 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) 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) = -338.601290540 A.U. after 13 cycles Convg = 0.5058D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 25 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 181 with in-core refinement. Isotropic polarizability for W= 0.000000 36.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12990 -19.12990 -14.36864 -14.36864 -10.30083 Alpha occ. eigenvalues -- -10.30065 -1.05755 -1.03145 -0.92474 -0.91091 Alpha occ. eigenvalues -- -0.67663 -0.59385 -0.56985 -0.54114 -0.47591 Alpha occ. eigenvalues -- -0.44679 -0.44511 -0.40932 -0.38209 -0.31173 Alpha occ. eigenvalues -- -0.28740 -0.27344 -0.24402 Alpha virt. eigenvalues -- -0.03420 0.08114 0.08519 0.10384 0.14007 Alpha virt. eigenvalues -- 0.14164 0.25211 0.28381 0.31478 0.36043 Alpha virt. eigenvalues -- 0.38629 0.52217 0.54930 0.61338 0.62933 Alpha virt. eigenvalues -- 0.63258 0.64959 0.67345 0.68797 0.69898 Alpha virt. eigenvalues -- 0.74112 0.75742 0.81359 0.85698 0.86926 Alpha virt. eigenvalues -- 0.87386 0.91478 0.99125 1.00365 1.05132 Alpha virt. eigenvalues -- 1.05471 1.11513 1.12435 1.17982 1.29735 Alpha virt. eigenvalues -- 1.34726 1.35415 1.40766 1.42143 1.46650 Alpha virt. eigenvalues -- 1.59574 1.62170 1.65627 1.75382 1.75856 Alpha virt. eigenvalues -- 1.78235 1.82665 1.84703 1.86688 1.94252 Alpha virt. eigenvalues -- 1.96486 2.03668 2.07527 2.10324 2.21493 Alpha virt. eigenvalues -- 2.21537 2.30023 2.39097 2.41821 2.48353 Alpha virt. eigenvalues -- 2.55530 2.59928 2.68748 2.68844 2.79682 Alpha virt. eigenvalues -- 2.92551 2.97133 3.09584 3.19399 3.76949 Alpha virt. eigenvalues -- 3.85836 3.98672 4.09452 4.55955 4.66556 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.12990 -19.12990 -14.36864 -14.36864 -10.30083 1 1 C 1S -0.00004 0.00003 0.00003 0.00003 0.70203 2 2S 0.00022 -0.00019 0.00020 0.00013 0.03436 3 2PX -0.00001 0.00000 -0.00016 -0.00014 -0.00045 4 2PY -0.00001 -0.00001 -0.00016 -0.00018 0.00019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00205 0.00126 -0.00038 -0.00048 -0.00274 7 3PX -0.00055 -0.00214 -0.00004 0.00011 0.00075 8 3PY -0.00664 0.00256 -0.00031 0.00009 0.00770 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00011 0.00009 -0.00001 0.00010 -0.00680 11 4YY -0.00067 0.00063 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1.99151 17 2S 0.76561 18 2PX 0.80715 19 2PY 0.81940 20 2PZ 0.96230 21 3S 0.83307 22 3PX 0.38920 23 3PY 0.40819 24 3PZ 0.74231 25 4XX 0.02048 26 4YY 0.01580 27 4ZZ -0.02500 28 4XY 0.00691 29 4XZ 0.00111 30 4YZ 0.00188 31 3 O 1S 1.99235 32 2S 0.89887 33 2PX 1.09525 34 2PY 0.91087 35 2PZ 0.87026 36 3S 1.06182 37 3PX 0.66625 38 3PY 0.46018 39 3PZ 0.57744 40 4XX -0.01367 41 4YY -0.00161 42 4ZZ -0.01175 43 4XY 0.00697 44 4XZ 0.00082 45 4YZ 0.00926 46 4 C 1S 1.99203 47 2S 0.72685 48 2PX 0.72790 49 2PY 0.73605 50 2PZ 0.51359 51 3S 0.31118 52 3PX 0.13639 53 3PY -0.04223 54 3PZ 0.28901 55 4XX 0.00108 56 4YY 0.01791 57 4ZZ -0.02967 58 4XY 0.04278 59 4XZ 0.00527 60 4YZ 0.02674 61 5 H 1S 0.48962 62 2S 0.14072 63 6 H 1S 0.49909 64 2S 0.15244 65 7 O 1S 1.99235 66 2S 0.89887 67 2PX 1.09525 68 2PY 0.91087 69 2PZ 0.87026 70 3S 1.06182 71 3PX 0.66625 72 3PY 0.46018 73 3PZ 0.57744 74 4XX -0.01367 75 4YY -0.00161 76 4ZZ -0.01175 77 4XY 0.00697 78 4XZ 0.00082 79 4YZ 0.00926 80 8 N 1S 1.99151 81 2S 0.76561 82 2PX 0.80715 83 2PY 0.81940 84 2PZ 0.96230 85 3S 0.83307 86 3PX 0.38920 87 3PY 0.40819 88 3PZ 0.74231 89 4XX 0.02048 90 4YY 0.01580 91 4ZZ -0.02500 92 4XY 0.00691 93 4XZ 0.00111 94 4YZ 0.00188 95 9 H 1S 0.48962 96 2S 0.14072 97 10 H 1S 0.49909 98 2S 0.15244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.553417 0.258439 0.573010 0.267713 -0.025409 -0.008627 2 N 0.258439 7.076061 -0.091817 -0.094181 0.292797 0.294971 3 O 0.573010 -0.091817 8.081318 -0.073726 0.003065 0.004319 4 C 0.267713 -0.094181 -0.073726 4.553417 -0.002472 0.006735 5 H -0.025409 0.292797 0.003065 -0.002472 0.351379 -0.019010 6 H -0.008627 0.294971 0.004319 0.006735 -0.019010 0.373370 7 O -0.073726 -0.004069 0.002110 0.573010 0.029142 -0.000034 8 N -0.094181 0.006853 -0.004069 0.258439 0.001015 -0.000154 9 H -0.002472 0.001015 0.029142 -0.025409 -0.000128 -0.000040 10 H 0.006735 -0.000154 -0.000034 -0.008627 -0.000040 0.000004 7 8 9 10 1 C -0.073726 -0.094181 -0.002472 0.006735 2 N -0.004069 0.006853 0.001015 -0.000154 3 O 0.002110 -0.004069 0.029142 -0.000034 4 C 0.573010 0.258439 -0.025409 -0.008627 5 H 0.029142 0.001015 -0.000128 -0.000040 6 H -0.000034 -0.000154 -0.000040 0.000004 7 O 8.081318 -0.091817 0.003065 0.004319 8 N -0.091817 7.076061 0.292797 0.294971 9 H 0.003065 0.292797 0.351379 -0.019010 10 H 0.004319 0.294971 -0.019010 0.373370 Mulliken atomic charges: 1 1 C 0.545102 2 N -0.739915 3 O -0.523317 4 C 0.545102 5 H 0.369662 6 H 0.348467 7 O -0.523317 8 N -0.739915 9 H 0.369662 10 H 0.348467 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545102 2 N -0.021785 3 O -0.523317 4 C 0.545102 5 H 0.000000 6 H 0.000000 7 O -0.523317 8 N -0.021785 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.914335 2 N -0.714347 3 O -0.732639 4 C 0.914335 5 H 0.291673 6 H 0.240978 7 O -0.732639 8 N -0.714347 9 H 0.291673 10 H 0.240978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.914335 2 N -0.181696 3 O -0.732639 4 C 0.914335 5 H 0.000000 6 H 0.000000 7 O -0.732639 8 N -0.181696 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.6338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0042 Tot= 0.0042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3947 YY= -36.4452 ZZ= -34.7197 XY= 10.2849 XZ= -0.0056 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7919 YY= -4.2587 ZZ= -2.5332 XY= 10.2849 XZ= -0.0056 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0035 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0097 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0157 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5443 YYYY= -221.1680 ZZZZ= -29.0265 XXXY= 31.1726 XXXZ= 0.0193 YYYX= 29.1093 YYYZ= -0.0187 ZZZX= 0.0967 ZZZY= 0.0042 XXYY= -95.4889 XXZZ= -67.0816 YYZZ= -44.3545 XXYZ= -0.0235 YYXZ= 0.0278 ZZXY= -3.1890 N-N= 2.328444600992D+02 E-N=-1.258914052949D+03 KE= 3.355784775457D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.12990 29.02420 2 (A)--O -19.12990 29.02654 3 (A)--O -14.36864 21.95455 4 (A)--O -14.36864 21.95454 5 (A)--O -10.30083 15.88245 6 (A)--O -10.30065 15.88828 7 (A)--O -1.05755 2.40267 8 (A)--O -1.03145 2.65819 9 (A)--O -0.92474 1.98763 10 (A)--O -0.91091 2.24682 11 (A)--O -0.67663 1.74162 12 (A)--O -0.59385 1.71804 13 (A)--O -0.56985 1.46673 14 (A)--O -0.54114 1.48402 15 (A)--O -0.47591 1.81986 16 (A)--O -0.44679 2.44592 17 (A)--O -0.44511 1.37958 18 (A)--O -0.40932 2.30530 19 (A)--O -0.38209 1.70605 20 (A)--O -0.31173 2.26687 21 (A)--O -0.28740 1.92453 22 (A)--O -0.27344 2.04165 23 (A)--O -0.24402 2.46321 24 (A)--V -0.03420 2.03085 25 (A)--V 0.08114 1.21004 26 (A)--V 0.08519 1.26126 27 (A)--V 0.10384 2.28586 28 (A)--V 0.14007 1.15737 29 (A)--V 0.14164 1.24419 30 (A)--V 0.25211 2.65679 31 (A)--V 0.28381 1.92765 32 (A)--V 0.31478 2.15276 33 (A)--V 0.36043 2.58301 34 (A)--V 0.38629 1.71649 35 (A)--V 0.52217 2.05135 36 (A)--V 0.54930 1.93711 37 (A)--V 0.61338 2.43334 38 (A)--V 0.62933 2.19634 39 (A)--V 0.63258 2.05451 40 (A)--V 0.64959 3.01060 41 (A)--V 0.67345 2.23709 42 (A)--V 0.68797 3.30710 43 (A)--V 0.69898 2.62040 44 (A)--V 0.74112 2.69412 45 (A)--V 0.75742 2.16648 46 (A)--V 0.81359 2.81264 47 (A)--V 0.85698 3.04682 48 (A)--V 0.86926 3.17752 49 (A)--V 0.87386 3.01311 50 (A)--V 0.91478 2.91317 51 (A)--V 0.99125 2.26126 52 (A)--V 1.00365 3.52131 53 (A)--V 1.05132 3.36604 54 (A)--V 1.05471 3.06849 55 (A)--V 1.11513 3.10423 56 (A)--V 1.12435 2.90636 57 (A)--V 1.17982 2.72323 58 (A)--V 1.29735 2.46369 59 (A)--V 1.34726 2.75954 60 (A)--V 1.35415 2.54415 61 (A)--V 1.40766 2.77384 62 (A)--V 1.42143 2.66815 63 (A)--V 1.46650 2.68359 64 (A)--V 1.59574 2.76033 65 (A)--V 1.62170 3.00659 66 (A)--V 1.65627 2.84962 67 (A)--V 1.75382 2.84049 68 (A)--V 1.75856 3.11198 69 (A)--V 1.78235 2.85666 70 (A)--V 1.82665 2.86236 71 (A)--V 1.84703 3.04227 72 (A)--V 1.86688 3.14113 73 (A)--V 1.94252 3.22077 74 (A)--V 1.96486 3.56855 75 (A)--V 2.03668 4.05613 76 (A)--V 2.07527 3.26846 77 (A)--V 2.10324 3.64741 78 (A)--V 2.21493 3.47800 79 (A)--V 2.21537 3.66149 80 (A)--V 2.30023 3.83007 81 (A)--V 2.39097 3.65662 82 (A)--V 2.41821 3.86840 83 (A)--V 2.48353 4.31565 84 (A)--V 2.55530 4.37242 85 (A)--V 2.59928 3.83518 86 (A)--V 2.68748 3.96998 87 (A)--V 2.68844 4.48669 88 (A)--V 2.79682 4.62572 89 (A)--V 2.92551 4.91398 90 (A)--V 2.97133 5.08147 91 (A)--V 3.09584 5.18775 92 (A)--V 3.19399 4.98577 93 (A)--V 3.76949 9.97791 94 (A)--V 3.85836 10.24291 95 (A)--V 3.98672 9.91292 96 (A)--V 4.09452 10.61504 97 (A)--V 4.55955 10.80395 98 (A)--V 4.66556 12.30893 Total kinetic energy from orbitals= 3.355784775457D+02 Exact polarizability: 44.243 4.915 48.948 -0.016 -0.002 17.313 Approx polarizability: 55.303 5.414 90.837 -0.019 -0.001 24.967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030028 0.000030316 -0.000042414 2 7 -0.000014885 -0.000022245 0.000000728 3 8 -0.000013882 -0.000005288 0.000004765 4 6 -0.000029961 -0.000030328 0.000066294 5 1 0.000005309 0.000012234 0.000013293 6 1 -0.000003100 0.000013712 0.000000262 7 8 0.000013863 0.000005315 -0.000030803 8 7 0.000014763 0.000022276 -0.000019239 9 1 -0.000005251 -0.000012278 0.000009324 10 1 0.000003116 -0.000013714 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066294 RMS 0.000021653 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000030( 1) 0.000030( 11) -0.000042( 21) 2 N -0.000015( 2) -0.000022( 12) 0.000001( 22) 3 O -0.000014( 3) -0.000005( 13) 0.000005( 23) 4 C -0.000030( 4) -0.000030( 14) 0.000066( 24) 5 H 0.000005( 5) 0.000012( 15) 0.000013( 25) 6 H -0.000003( 6) 0.000014( 16) 0.000000( 26) 7 O 0.000014( 7) 0.000005( 17) -0.000031( 27) 8 N 0.000015( 8) 0.000022( 18) -0.000019( 28) 9 H -0.000005( 9) -0.000012( 19) 0.000009( 29) 10 H 0.000003( 10) -0.000014( 20) -0.000002( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000066294 RMS 0.000021653 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8444600992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 232.8444600992 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) = -338.601369538 A.U. after 10 cycles Convg = 0.4024D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13221 -19.12761 -14.37207 -14.36524 -10.30265 Alpha occ. eigenvalues -- -10.29884 -1.05776 -1.03126 -0.92544 -0.91023 Alpha occ. eigenvalues -- -0.67672 -0.59391 -0.57007 -0.54093 -0.47584 Alpha occ. eigenvalues -- -0.44691 -0.44522 -0.40918 -0.38200 -0.31180 Alpha occ. eigenvalues -- -0.28813 -0.27274 -0.24396 Alpha virt. eigenvalues -- -0.03424 0.07683 0.08913 0.10387 0.13731 Alpha virt. eigenvalues -- 0.14470 0.25206 0.28376 0.31474 0.36048 Alpha virt. eigenvalues -- 0.38632 0.52212 0.54930 0.61318 0.62935 Alpha virt. eigenvalues -- 0.63242 0.64960 0.67360 0.68813 0.69870 Alpha virt. eigenvalues -- 0.74142 0.75736 0.81354 0.85581 0.86845 Alpha virt. eigenvalues -- 0.87579 0.91488 0.99126 1.00351 1.05144 Alpha virt. eigenvalues -- 1.05471 1.11496 1.12452 1.17983 1.29732 Alpha virt. eigenvalues -- 1.34713 1.35407 1.40779 1.42151 1.46651 Alpha virt. eigenvalues -- 1.59561 1.62169 1.65636 1.75380 1.75851 Alpha virt. eigenvalues -- 1.78230 1.82666 1.84707 1.86691 1.94254 Alpha virt. eigenvalues -- 1.96483 2.03661 2.07529 2.10329 2.21491 Alpha virt. eigenvalues -- 2.21530 2.30029 2.39099 2.41823 2.48352 Alpha virt. eigenvalues -- 2.55523 2.59923 2.68753 2.68849 2.79680 Alpha virt. eigenvalues -- 2.92541 2.97141 3.09585 3.19400 3.76934 Alpha virt. eigenvalues -- 3.85849 3.98668 4.09454 4.55952 4.66559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547385 0.262409 0.572850 0.267606 -0.025204 -0.008651 2 N 0.262409 7.069302 -0.091748 -0.094899 0.293457 0.296243 3 O 0.572850 -0.091748 8.078655 -0.073823 0.003057 0.004090 4 C 0.267606 -0.094899 -0.073823 4.559846 -0.002585 0.006596 5 H -0.025204 0.293457 0.003057 -0.002585 0.351193 -0.018609 6 H -0.008651 0.296243 0.004090 0.006596 -0.018609 0.365021 7 O -0.073625 -0.004008 0.002110 0.573092 0.028320 -0.000029 8 N -0.093436 0.006853 -0.004140 0.254360 0.000982 -0.000150 9 H -0.002345 0.001049 0.029979 -0.025655 -0.000128 -0.000040 10 H 0.006876 -0.000158 -0.000039 -0.008587 -0.000041 0.000004 7 8 9 10 1 C -0.073625 -0.093436 -0.002345 0.006876 2 N -0.004008 0.006853 0.001049 -0.000158 3 O 0.002110 -0.004140 0.029979 -0.000039 4 C 0.573092 0.254360 -0.025655 -0.008587 5 H 0.028320 0.000982 -0.000128 -0.000041 6 H -0.000029 -0.000150 -0.000040 0.000004 7 O 8.084019 -0.091893 0.003074 0.004556 8 N -0.091893 7.083016 0.292111 0.293512 9 H 0.003074 0.292111 0.351621 -0.019417 10 H 0.004556 0.293512 -0.019417 0.381988 Mulliken atomic charges: 1 1 C 0.546135 2 N -0.738500 3 O -0.520992 4 C 0.544048 5 H 0.369559 6 H 0.355526 7 O -0.525618 8 N -0.741215 9 H 0.369751 10 H 0.341306 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.546135 2 N -0.013415 3 O -0.520992 4 C 0.544048 5 H 0.000000 6 H 0.000000 7 O -0.525618 8 N -0.030158 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.912516 2 N -0.713829 3 O -0.729861 4 C 0.915946 5 H 0.290696 6 H 0.249100 7 O -0.735338 8 N -0.714597 9 H 0.292650 10 H 0.232717 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.912516 2 N -0.174034 3 O -0.729861 4 C 0.915946 5 H 0.000000 6 H 0.000000 7 O -0.735338 8 N -0.189230 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.6353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2125 Y= -0.0236 Z= 0.0043 Tot= 0.2139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3964 YY= -36.4453 ZZ= -34.7198 XY= 10.2846 XZ= -0.0056 YZ= -0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7908 YY= -4.2581 ZZ= -2.5326 XY= 10.2846 XZ= -0.0056 YZ= -0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4548 YYY= -0.0284 ZZZ= -0.0034 XYY= -0.2789 XXY= -0.2190 XXZ= 0.0103 XZZ= -0.0874 YZZ= -0.0207 YYZ= 0.0158 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5733 YYYY= -221.1697 ZZZZ= -29.0268 XXXY= 31.1680 XXXZ= 0.0188 YYYX= 29.1082 YYYZ= -0.0188 ZZZX= 0.0966 ZZZY= 0.0041 XXYY= -95.4906 XXZZ= -67.0826 YYZZ= -44.3547 XXYZ= -0.0238 YYXZ= 0.0278 ZZXY= -3.1891 N-N= 2.328444600992D+02 E-N=-1.258913844223D+03 KE= 3.355785009212D+02 Exact polarizability: 44.254 4.917 48.950 -0.016 -0.002 17.313 Approx polarizability: 55.320 5.421 90.844 -0.019 -0.001 24.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001735231 -0.000590919 0.000043418 2 7 0.001345225 0.000501974 -0.000000946 3 8 0.001293986 0.000112130 -0.000005033 4 6 -0.001650637 -0.000593332 -0.000066024 5 1 -0.000526107 0.000007037 -0.000013309 6 1 -0.000416183 -0.000005960 -0.000000510 7 8 0.001277790 0.000085245 0.000030444 8 7 0.001281241 0.000512492 0.000019426 9 1 -0.000506957 0.000005017 -0.000009526 10 1 -0.000363125 -0.000033685 0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735231 RMS 0.000697080 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8444600992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 232.8444600992 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) = -338.601369541 A.U. after 10 cycles Convg = 0.4024D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13221 -19.12761 -14.37207 -14.36524 -10.30265 Alpha occ. eigenvalues -- -10.29884 -1.05776 -1.03126 -0.92544 -0.91023 Alpha occ. eigenvalues -- -0.67672 -0.59391 -0.57007 -0.54093 -0.47584 Alpha occ. eigenvalues -- -0.44691 -0.44522 -0.40918 -0.38200 -0.31180 Alpha occ. eigenvalues -- -0.28813 -0.27274 -0.24396 Alpha virt. eigenvalues -- -0.03424 0.07683 0.08913 0.10387 0.13731 Alpha virt. eigenvalues -- 0.14470 0.25206 0.28376 0.31474 0.36048 Alpha virt. eigenvalues -- 0.38632 0.52212 0.54930 0.61318 0.62935 Alpha virt. eigenvalues -- 0.63242 0.64960 0.67360 0.68813 0.69870 Alpha virt. eigenvalues -- 0.74142 0.75736 0.81354 0.85581 0.86845 Alpha virt. eigenvalues -- 0.87579 0.91488 0.99126 1.00351 1.05144 Alpha virt. eigenvalues -- 1.05471 1.11496 1.12452 1.17983 1.29732 Alpha virt. eigenvalues -- 1.34713 1.35407 1.40779 1.42151 1.46651 Alpha virt. eigenvalues -- 1.59561 1.62169 1.65636 1.75380 1.75851 Alpha virt. eigenvalues -- 1.78230 1.82666 1.84707 1.86691 1.94254 Alpha virt. eigenvalues -- 1.96483 2.03661 2.07529 2.10329 2.21491 Alpha virt. eigenvalues -- 2.21530 2.30029 2.39099 2.41823 2.48352 Alpha virt. eigenvalues -- 2.55523 2.59923 2.68753 2.68849 2.79680 Alpha virt. eigenvalues -- 2.92541 2.97141 3.09585 3.19400 3.76934 Alpha virt. eigenvalues -- 3.85849 3.98668 4.09454 4.55952 4.66559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.559846 0.254360 0.573092 0.267606 -0.025655 -0.008587 2 N 0.254360 7.083016 -0.091893 -0.093436 0.292111 0.293512 3 O 0.573092 -0.091893 8.084019 -0.073625 0.003074 0.004556 4 C 0.267606 -0.093436 -0.073625 4.547385 -0.002345 0.006876 5 H -0.025655 0.292111 0.003074 -0.002345 0.351621 -0.019417 6 H -0.008587 0.293512 0.004556 0.006876 -0.019417 0.381988 7 O -0.073822 -0.004140 0.002110 0.572850 0.029979 -0.000039 8 N -0.094899 0.006853 -0.004008 0.262409 0.001049 -0.000158 9 H -0.002585 0.000982 0.028320 -0.025204 -0.000128 -0.000041 10 H 0.006596 -0.000150 -0.000029 -0.008651 -0.000040 0.000004 7 8 9 10 1 C -0.073822 -0.094899 -0.002585 0.006596 2 N -0.004140 0.006853 0.000982 -0.000150 3 O 0.002110 -0.004008 0.028320 -0.000029 4 C 0.572850 0.262409 -0.025204 -0.008651 5 H 0.029979 0.001049 -0.000128 -0.000040 6 H -0.000039 -0.000158 -0.000041 0.000004 7 O 8.078655 -0.091748 0.003057 0.004090 8 N -0.091748 7.069302 0.293456 0.296243 9 H 0.003057 0.293456 0.351193 -0.018609 10 H 0.004090 0.296243 -0.018609 0.365021 Mulliken atomic charges: 1 1 C 0.544049 2 N -0.741215 3 O -0.525618 4 C 0.546135 5 H 0.369751 6 H 0.341306 7 O -0.520992 8 N -0.738500 9 H 0.369559 10 H 0.355526 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.544049 2 N -0.030158 3 O -0.525618 4 C 0.546135 5 H 0.000000 6 H 0.000000 7 O -0.520992 8 N -0.013415 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.915946 2 N -0.714597 3 O -0.735338 4 C 0.912516 5 H 0.292650 6 H 0.232717 7 O -0.729861 8 N -0.713829 9 H 0.290696 10 H 0.249100 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.915946 2 N -0.189230 3 O -0.735338 4 C 0.912516 5 H 0.000000 6 H 0.000000 7 O -0.729861 8 N -0.174034 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.6353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2125 Y= 0.0236 Z= 0.0042 Tot= 0.2139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3964 YY= -36.4453 ZZ= -34.7198 XY= 10.2846 XZ= -0.0055 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7908 YY= -4.2581 ZZ= -2.5326 XY= 10.2846 XZ= -0.0055 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4548 YYY= 0.0284 ZZZ= -0.0036 XYY= 0.2789 XXY= 0.2190 XXZ= 0.0090 XZZ= 0.0873 YZZ= 0.0206 YYZ= 0.0156 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5733 YYYY= -221.1697 ZZZZ= -29.0268 XXXY= 31.1680 XXXZ= 0.0199 YYYX= 29.1082 YYYZ= -0.0186 ZZZX= 0.0968 ZZZY= 0.0042 XXYY= -95.4906 XXZZ= -67.0826 YYZZ= -44.3547 XXYZ= -0.0233 YYXZ= 0.0278 ZZXY= -3.1891 N-N= 2.328444600992D+02 E-N=-1.258913844244D+03 KE= 3.355785009212D+02 Exact polarizability: 44.254 4.917 48.950 -0.016 -0.002 17.313 Approx polarizability: 55.320 5.421 90.844 -0.019 -0.001 24.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001650601 0.000593275 0.000041412 2 7 -0.001281183 -0.000512382 -0.000000524 3 8 -0.001277796 -0.000085214 -0.000004500 4 6 0.001735196 0.000590864 -0.000066549 5 1 0.000506951 -0.000005089 -0.000013279 6 1 0.000363116 0.000033672 0.000000001 7 8 -0.001293992 -0.000112100 0.000031150 8 7 -0.001345169 -0.000501864 0.000019062 9 1 0.000526102 -0.000007110 -0.000009118 10 1 0.000416174 0.000005947 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735196 RMS 0.000697057 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8444600992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 232.8444600992 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) = -338.601377939 A.U. after 10 cycles Convg = 0.4031D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13088 -19.12895 -14.36953 -14.36777 -10.30118 Alpha occ. eigenvalues -- -10.30030 -1.05759 -1.03142 -0.92478 -0.91087 Alpha occ. eigenvalues -- -0.67664 -0.59387 -0.56990 -0.54111 -0.47594 Alpha occ. eigenvalues -- -0.44682 -0.44512 -0.40926 -0.38210 -0.31175 Alpha occ. eigenvalues -- -0.28741 -0.27344 -0.24400 Alpha virt. eigenvalues -- -0.03420 0.08024 0.08596 0.10384 0.13757 Alpha virt. eigenvalues -- 0.14423 0.25209 0.28381 0.31479 0.36042 Alpha virt. eigenvalues -- 0.38630 0.52216 0.54929 0.61336 0.62932 Alpha virt. eigenvalues -- 0.63253 0.64960 0.67349 0.68799 0.69895 Alpha virt. eigenvalues -- 0.74116 0.75731 0.81364 0.85684 0.86935 Alpha virt. eigenvalues -- 0.87384 0.91486 0.99124 1.00354 1.05143 Alpha virt. eigenvalues -- 1.05473 1.11478 1.12471 1.17983 1.29734 Alpha virt. eigenvalues -- 1.34727 1.35415 1.40765 1.42143 1.46650 Alpha virt. eigenvalues -- 1.59572 1.62169 1.65628 1.75379 1.75855 Alpha virt. eigenvalues -- 1.78234 1.82667 1.84704 1.86690 1.94252 Alpha virt. eigenvalues -- 1.96486 2.03668 2.07527 2.10324 2.21493 Alpha virt. eigenvalues -- 2.21536 2.30025 2.39097 2.41821 2.48352 Alpha virt. eigenvalues -- 2.55529 2.59928 2.68749 2.68844 2.79681 Alpha virt. eigenvalues -- 2.92544 2.97139 3.09585 3.19399 3.76947 Alpha virt. eigenvalues -- 3.85837 3.98671 4.09452 4.55955 4.66557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.552149 0.263682 0.571480 0.267719 -0.025172 -0.009354 2 N 0.263682 7.065734 -0.091850 -0.092851 0.293441 0.295488 3 O 0.571480 -0.091850 8.091060 -0.073842 0.003024 0.004253 4 C 0.267719 -0.092851 -0.073842 4.554890 -0.002495 0.006724 5 H -0.025172 0.293441 0.003024 -0.002495 0.345043 -0.018628 6 H -0.009354 0.295488 0.004253 0.006724 -0.018628 0.373029 7 O -0.073605 -0.003942 0.002110 0.574441 0.028599 -0.000030 8 N -0.095520 0.006853 -0.004199 0.253101 0.001013 -0.000154 9 H -0.002451 0.001016 0.029691 -0.025632 -0.000128 -0.000041 10 H 0.006747 -0.000154 -0.000038 -0.007897 -0.000040 0.000004 7 8 9 10 1 C -0.073605 -0.095520 -0.002451 0.006747 2 N -0.003942 0.006853 0.001016 -0.000154 3 O 0.002110 -0.004199 0.029691 -0.000038 4 C 0.574441 0.253101 -0.025632 -0.007897 5 H 0.028599 0.001013 -0.000128 -0.000040 6 H -0.000030 -0.000154 -0.000041 0.000004 7 O 8.071639 -0.091783 0.003107 0.004384 8 N -0.091783 7.086531 0.292045 0.294448 9 H 0.003107 0.292045 0.357874 -0.019396 10 H 0.004384 0.294448 -0.019396 0.373712 Mulliken atomic charges: 1 1 C 0.544325 2 N -0.737420 3 O -0.531688 4 C 0.545842 5 H 0.375343 6 H 0.348710 7 O -0.514922 8 N -0.742336 9 H 0.363916 10 H 0.348230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.544325 2 N -0.013367 3 O -0.531688 4 C 0.545842 5 H 0.000000 6 H 0.000000 7 O -0.514922 8 N -0.030190 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.916543 2 N -0.712186 3 O -0.744144 4 C 0.911980 5 H 0.296302 6 H 0.242020 7 O -0.721070 8 N -0.716333 9 H 0.286948 10 H 0.239940 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.916543 2 N -0.173863 3 O -0.744144 4 C 0.911980 5 H 0.000000 6 H 0.000000 7 O -0.721070 8 N -0.189445 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.6342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0236 Y= -0.2351 Z= 0.0043 Tot= 0.2363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3943 YY= -36.4459 ZZ= -34.7198 XY= 10.2847 XZ= -0.0057 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7924 YY= -4.2592 ZZ= -2.5331 XY= 10.2847 XZ= -0.0057 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2355 YYY= -0.8914 ZZZ= -0.0035 XYY= -0.0209 XXY= -0.4742 XXZ= 0.0098 XZZ= -0.0253 YZZ= -0.0991 YYZ= 0.0157 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5431 YYYY= -221.1748 ZZZZ= -29.0268 XXXY= 31.1722 XXXZ= 0.0190 YYYX= 29.1071 YYYZ= -0.0188 ZZZX= 0.0965 ZZZY= 0.0042 XXYY= -95.4902 XXZZ= -67.0816 YYZZ= -44.3549 XXYZ= -0.0236 YYXZ= 0.0274 ZZXY= -3.1891 N-N= 2.328444600992D+02 E-N=-1.258914004129D+03 KE= 3.355784745657D+02 Exact polarizability: 44.245 4.914 48.949 -0.016 -0.002 17.313 Approx polarizability: 55.306 5.415 90.839 -0.019 -0.001 24.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511347 -0.002868976 0.000043711 2 7 0.001009910 0.001539566 -0.000001345 3 8 -0.000381347 0.002146186 -0.000005004 4 6 -0.000445386 -0.002845922 -0.000067219 5 1 -0.000071335 -0.000503672 -0.000013399 6 1 -0.000070634 -0.000296764 -0.000000473 7 8 -0.000395875 0.002090733 0.000031813 8 7 0.000967028 0.001545835 0.000018673 9 1 -0.000049731 -0.000489475 -0.000009186 10 1 -0.000051283 -0.000317512 0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868976 RMS 0.001056565 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8444600992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 232.8444600992 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) = -338.601377940 A.U. after 10 cycles Convg = 0.4031D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13088 -19.12895 -14.36953 -14.36777 -10.30118 Alpha occ. eigenvalues -- -10.30030 -1.05759 -1.03142 -0.92478 -0.91087 Alpha occ. eigenvalues -- -0.67664 -0.59387 -0.56990 -0.54111 -0.47594 Alpha occ. eigenvalues -- -0.44682 -0.44512 -0.40926 -0.38210 -0.31175 Alpha occ. eigenvalues -- -0.28741 -0.27344 -0.24400 Alpha virt. eigenvalues -- -0.03420 0.08024 0.08596 0.10384 0.13757 Alpha virt. eigenvalues -- 0.14423 0.25209 0.28381 0.31479 0.36042 Alpha virt. eigenvalues -- 0.38630 0.52216 0.54929 0.61336 0.62932 Alpha virt. eigenvalues -- 0.63253 0.64960 0.67349 0.68799 0.69895 Alpha virt. eigenvalues -- 0.74116 0.75731 0.81364 0.85684 0.86935 Alpha virt. eigenvalues -- 0.87384 0.91486 0.99124 1.00354 1.05143 Alpha virt. eigenvalues -- 1.05473 1.11478 1.12471 1.17983 1.29734 Alpha virt. eigenvalues -- 1.34727 1.35415 1.40765 1.42143 1.46650 Alpha virt. eigenvalues -- 1.59572 1.62169 1.65628 1.75379 1.75855 Alpha virt. eigenvalues -- 1.78234 1.82667 1.84704 1.86690 1.94252 Alpha virt. eigenvalues -- 1.96486 2.03668 2.07527 2.10324 2.21493 Alpha virt. eigenvalues -- 2.21536 2.30025 2.39097 2.41821 2.48352 Alpha virt. eigenvalues -- 2.55529 2.59928 2.68749 2.68844 2.79681 Alpha virt. eigenvalues -- 2.92544 2.97139 3.09585 3.19399 3.76947 Alpha virt. eigenvalues -- 3.85837 3.98671 4.09452 4.55955 4.66557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.554890 0.253101 0.574441 0.267719 -0.025632 -0.007897 2 N 0.253101 7.086531 -0.091783 -0.095520 0.292045 0.294448 3 O 0.574441 -0.091783 8.071639 -0.073605 0.003107 0.004384 4 C 0.267719 -0.095520 -0.073605 4.552149 -0.002451 0.006747 5 H -0.025632 0.292045 0.003107 -0.002451 0.357874 -0.019396 6 H -0.007897 0.294448 0.004384 0.006747 -0.019396 0.373712 7 O -0.073842 -0.004199 0.002110 0.571479 0.029691 -0.000038 8 N -0.092851 0.006853 -0.003942 0.263682 0.001016 -0.000154 9 H -0.002495 0.001013 0.028599 -0.025172 -0.000128 -0.000040 10 H 0.006724 -0.000154 -0.000030 -0.009354 -0.000041 0.000004 7 8 9 10 1 C -0.073842 -0.092851 -0.002495 0.006724 2 N -0.004199 0.006853 0.001013 -0.000154 3 O 0.002110 -0.003942 0.028599 -0.000030 4 C 0.571479 0.263682 -0.025172 -0.009354 5 H 0.029691 0.001016 -0.000128 -0.000041 6 H -0.000038 -0.000154 -0.000040 0.000004 7 O 8.091060 -0.091850 0.003024 0.004253 8 N -0.091850 7.065734 0.293441 0.295488 9 H 0.003024 0.293441 0.345043 -0.018628 10 H 0.004253 0.295488 -0.018628 0.373029 Mulliken atomic charges: 1 1 C 0.545842 2 N -0.742336 3 O -0.514922 4 C 0.544325 5 H 0.363916 6 H 0.348230 7 O -0.531688 8 N -0.737420 9 H 0.375343 10 H 0.348710 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545842 2 N -0.030190 3 O -0.514922 4 C 0.544325 5 H 0.000000 6 H 0.000000 7 O -0.531688 8 N -0.013367 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.911980 2 N -0.716333 3 O -0.721070 4 C 0.916543 5 H 0.286948 6 H 0.239940 7 O -0.744144 8 N -0.712186 9 H 0.296302 10 H 0.242020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.911980 2 N -0.189445 3 O -0.721070 4 C 0.916543 5 H 0.000000 6 H 0.000000 7 O -0.744144 8 N -0.173863 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.6342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0236 Y= 0.2351 Z= 0.0042 Tot= 0.2363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3943 YY= -36.4459 ZZ= -34.7198 XY= 10.2847 XZ= -0.0055 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7924 YY= -4.2592 ZZ= -2.5331 XY= 10.2847 XZ= -0.0055 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2355 YYY= 0.8914 ZZZ= -0.0035 XYY= 0.0209 XXY= 0.4743 XXZ= 0.0096 XZZ= 0.0253 YZZ= 0.0991 YYZ= 0.0157 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5431 YYYY= -221.1748 ZZZZ= -29.0268 XXXY= 31.1722 XXXZ= 0.0197 YYYX= 29.1071 YYYZ= -0.0186 ZZZX= 0.0968 ZZZY= 0.0042 XXYY= -95.4902 XXZZ= -67.0816 YYZZ= -44.3549 XXYZ= -0.0235 YYXZ= 0.0281 ZZXY= -3.1891 N-N= 2.328444600992D+02 E-N=-1.258914004133D+03 KE= 3.355784745663D+02 Exact polarizability: 44.245 4.914 48.949 -0.016 -0.002 17.313 Approx polarizability: 55.306 5.415 90.839 -0.019 -0.001 24.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445349 0.002845867 0.000041114 2 7 -0.000966971 -0.001545725 -0.000000121 3 8 0.000395870 -0.002090703 -0.000004528 4 6 0.000511313 0.002868920 -0.000065344 5 1 0.000049725 0.000489403 -0.000013175 6 1 0.000051274 0.000317499 -0.000000047 7 8 0.000381340 -0.002146155 0.000029772 8 7 -0.001009854 -0.001539456 0.000019784 9 1 0.000071329 0.000503599 -0.000009447 10 1 0.000070625 0.000296751 0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868920 RMS 0.001056524 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8444600992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 232.8444600992 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) = -338.601318298 A.U. after 8 cycles Convg = 0.4520D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12991 -19.12990 -14.36865 -14.36864 -10.30083 Alpha occ. eigenvalues -- -10.30065 -1.05755 -1.03146 -0.92474 -0.91091 Alpha occ. eigenvalues -- -0.67664 -0.59386 -0.56985 -0.54115 -0.47592 Alpha occ. eigenvalues -- -0.44679 -0.44511 -0.40933 -0.38209 -0.31173 Alpha occ. eigenvalues -- -0.28741 -0.27344 -0.24402 Alpha virt. eigenvalues -- -0.03420 0.08113 0.08519 0.10383 0.14007 Alpha virt. eigenvalues -- 0.14163 0.25211 0.28381 0.31477 0.36042 Alpha virt. eigenvalues -- 0.38628 0.52216 0.54929 0.61337 0.62930 Alpha virt. eigenvalues -- 0.63259 0.64961 0.67344 0.68797 0.69900 Alpha virt. eigenvalues -- 0.74112 0.75742 0.81359 0.85697 0.86926 Alpha virt. eigenvalues -- 0.87386 0.91478 0.99125 1.00365 1.05132 Alpha virt. eigenvalues -- 1.05471 1.11513 1.12435 1.17982 1.29735 Alpha virt. eigenvalues -- 1.34726 1.35415 1.40766 1.42143 1.46650 Alpha virt. eigenvalues -- 1.59574 1.62170 1.65627 1.75381 1.75856 Alpha virt. eigenvalues -- 1.78235 1.82665 1.84703 1.86688 1.94252 Alpha virt. eigenvalues -- 1.96486 2.03668 2.07527 2.10324 2.21493 Alpha virt. eigenvalues -- 2.21537 2.30023 2.39097 2.41821 2.48352 Alpha virt. eigenvalues -- 2.55530 2.59928 2.68748 2.68844 2.79682 Alpha virt. eigenvalues -- 2.92551 2.97133 3.09584 3.19398 3.76949 Alpha virt. eigenvalues -- 3.85836 3.98672 4.09451 4.55955 4.66556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.553548 0.258399 0.572951 0.267678 -0.025409 -0.008626 2 N 0.258399 7.076098 -0.091815 -0.094176 0.292796 0.294970 3 O 0.572951 -0.091815 8.081361 -0.073720 0.003065 0.004319 4 C 0.267678 -0.094176 -0.073720 4.553551 -0.002472 0.006735 5 H -0.025409 0.292796 0.003065 -0.002472 0.351383 -0.019010 6 H -0.008626 0.294970 0.004319 0.006735 -0.019010 0.373374 7 O -0.073721 -0.004070 0.002111 0.572949 0.029142 -0.000034 8 N -0.094177 0.006853 -0.004070 0.258402 0.001015 -0.000154 9 H -0.002473 0.001015 0.029142 -0.025408 -0.000128 -0.000040 10 H 0.006735 -0.000154 -0.000034 -0.008627 -0.000040 0.000004 7 8 9 10 1 C -0.073721 -0.094177 -0.002473 0.006735 2 N -0.004070 0.006853 0.001015 -0.000154 3 O 0.002111 -0.004070 0.029142 -0.000034 4 C 0.572949 0.258402 -0.025408 -0.008627 5 H 0.029142 0.001015 -0.000128 -0.000040 6 H -0.000034 -0.000154 -0.000040 0.000004 7 O 8.081358 -0.091815 0.003065 0.004318 8 N -0.091815 7.076091 0.292796 0.294972 9 H 0.003065 0.292796 0.351382 -0.019010 10 H 0.004318 0.294972 -0.019010 0.373364 Mulliken atomic charges: 1 1 C 0.545096 2 N -0.739915 3 O -0.523308 4 C 0.545088 5 H 0.369659 6 H 0.348464 7 O -0.523303 8 N -0.739912 9 H 0.369659 10 H 0.348473 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545096 2 N -0.021792 3 O -0.523308 4 C 0.545088 5 H 0.000000 6 H 0.000000 7 O -0.523303 8 N -0.021781 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.914322 2 N -0.714337 3 O -0.732627 4 C 0.914315 5 H 0.291664 6 H 0.240974 7 O -0.732622 8 N -0.714336 9 H 0.291663 10 H 0.240984 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.914322 2 N -0.181699 3 O -0.732627 4 C 0.914315 5 H 0.000000 6 H 0.000000 7 O -0.732622 8 N -0.181689 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.6339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0789 Tot= 0.0789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3947 YY= -36.4452 ZZ= -34.7198 XY= 10.2847 XZ= -0.0056 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7919 YY= -4.2586 ZZ= -2.5333 XY= 10.2847 XZ= -0.0056 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0000 ZZZ= -0.0965 XYY= 0.0001 XXY= 0.0001 XXZ= -0.1398 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.0865 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5445 YYYY= -221.1679 ZZZZ= -29.0269 XXXY= 31.1723 XXXZ= 0.0193 YYYX= 29.1088 YYYZ= -0.0187 ZZZX= 0.0967 ZZZY= 0.0042 XXYY= -95.4890 XXZZ= -67.0819 YYZZ= -44.3546 XXYZ= -0.0235 YYXZ= 0.0278 ZZXY= -3.1892 N-N= 2.328444600992D+02 E-N=-1.258913991480D+03 KE= 3.355784636464D+02 Exact polarizability: 44.243 4.914 48.949 -0.016 -0.002 17.313 Approx polarizability: 55.303 5.414 90.837 -0.019 -0.001 24.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042016 -0.000001491 -0.000590596 2 7 0.000025512 -0.000004172 0.001192952 3 8 0.000012404 0.000007154 0.000744279 4 6 0.000043153 0.000002352 -0.000699290 5 1 -0.000012773 0.000004052 -0.000653709 6 1 -0.000008372 0.000011266 -0.000669556 7 8 -0.000012969 -0.000007447 0.000779840 8 7 -0.000025537 0.000003742 0.001212907 9 1 0.000012572 -0.000004166 -0.000649740 10 1 0.000008024 -0.000011289 -0.000667088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212907 RMS 0.000470572 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8444600992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 232.8444600992 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) = -338.601324609 A.U. after 8 cycles Convg = 0.4304D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12991 -19.12990 -14.36864 -14.36864 -10.30083 Alpha occ. eigenvalues -- -10.30065 -1.05755 -1.03146 -0.92474 -0.91091 Alpha occ. eigenvalues -- -0.67664 -0.59386 -0.56985 -0.54114 -0.47592 Alpha occ. eigenvalues -- -0.44679 -0.44511 -0.40933 -0.38209 -0.31173 Alpha occ. eigenvalues -- -0.28740 -0.27344 -0.24402 Alpha virt. eigenvalues -- -0.03420 0.08114 0.08519 0.10384 0.14007 Alpha virt. eigenvalues -- 0.14164 0.25211 0.28381 0.31477 0.36042 Alpha virt. eigenvalues -- 0.38628 0.52216 0.54929 0.61338 0.62930 Alpha virt. eigenvalues -- 0.63259 0.64961 0.67344 0.68797 0.69901 Alpha virt. eigenvalues -- 0.74113 0.75742 0.81359 0.85698 0.86926 Alpha virt. eigenvalues -- 0.87386 0.91478 0.99125 1.00365 1.05132 Alpha virt. eigenvalues -- 1.05471 1.11513 1.12435 1.17982 1.29735 Alpha virt. eigenvalues -- 1.34726 1.35415 1.40766 1.42143 1.46650 Alpha virt. eigenvalues -- 1.59574 1.62170 1.65627 1.75381 1.75856 Alpha virt. eigenvalues -- 1.78235 1.82665 1.84703 1.86688 1.94252 Alpha virt. eigenvalues -- 1.96486 2.03668 2.07527 2.10324 2.21493 Alpha virt. eigenvalues -- 2.21537 2.30023 2.39097 2.41821 2.48353 Alpha virt. eigenvalues -- 2.55530 2.59928 2.68748 2.68844 2.79682 Alpha virt. eigenvalues -- 2.92550 2.97133 3.09584 3.19398 3.76949 Alpha virt. eigenvalues -- 3.85836 3.98672 4.09451 4.55955 4.66556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.553534 0.258412 0.572949 0.267684 -0.025407 -0.008628 2 N 0.258412 7.076079 -0.091815 -0.094177 0.292797 0.294972 3 O 0.572949 -0.091815 8.081368 -0.073721 0.003065 0.004318 4 C 0.267684 -0.094177 -0.073721 4.553531 -0.002473 0.006735 5 H -0.025407 0.292797 0.003065 -0.002473 0.351373 -0.019009 6 H -0.008628 0.294972 0.004318 0.006735 -0.019009 0.373363 7 O -0.073721 -0.004070 0.002111 0.572951 0.029141 -0.000034 8 N -0.094176 0.006853 -0.004070 0.258409 0.001015 -0.000154 9 H -0.002473 0.001015 0.029142 -0.025408 -0.000128 -0.000040 10 H 0.006735 -0.000154 -0.000034 -0.008627 -0.000040 0.000004 7 8 9 10 1 C -0.073721 -0.094176 -0.002473 0.006735 2 N -0.004070 0.006853 0.001015 -0.000154 3 O 0.002111 -0.004070 0.029142 -0.000034 4 C 0.572951 0.258409 -0.025408 -0.008627 5 H 0.029141 0.001015 -0.000128 -0.000040 6 H -0.000034 -0.000154 -0.000040 0.000004 7 O 8.081372 -0.091815 0.003065 0.004319 8 N -0.091815 7.076086 0.292797 0.294971 9 H 0.003065 0.292797 0.351373 -0.019010 10 H 0.004319 0.294971 -0.019010 0.373373 Mulliken atomic charges: 1 1 C 0.545090 2 N -0.739913 3 O -0.523313 4 C 0.545097 5 H 0.369668 6 H 0.348474 7 O -0.523319 8 N -0.739916 9 H 0.369668 10 H 0.348465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545090 2 N -0.021772 3 O -0.523313 4 C 0.545097 5 H 0.000000 6 H 0.000000 7 O -0.523319 8 N -0.021783 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.914319 2 N -0.714336 3 O -0.732634 4 C 0.914326 5 H 0.291669 6 H 0.240986 7 O -0.732639 8 N -0.714337 9 H 0.291670 10 H 0.240976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.914319 2 N -0.181681 3 O -0.732634 4 C 0.914326 5 H 0.000000 6 H 0.000000 7 O -0.732639 8 N -0.181691 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.6338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0874 Tot= 0.0874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3946 YY= -36.4452 ZZ= -34.7198 XY= 10.2850 XZ= -0.0056 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7919 YY= -4.2586 ZZ= -2.5333 XY= 10.2850 XZ= -0.0056 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0000 ZZZ= 0.0895 XYY= -0.0001 XXY= -0.0001 XXZ= 0.1591 XZZ= -0.0002 YZZ= 0.0000 YYZ= 0.1179 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5438 YYYY= -221.1676 ZZZZ= -29.0268 XXXY= 31.1729 XXXZ= 0.0193 YYYX= 29.1096 YYYZ= -0.0187 ZZZX= 0.0967 ZZZY= 0.0042 XXYY= -95.4889 XXZZ= -67.0817 YYZZ= -44.3546 XXYZ= -0.0235 YYXZ= 0.0278 ZZXY= -3.1889 N-N= 2.328444600992D+02 E-N=-1.258914030431D+03 KE= 3.355784625284D+02 Exact polarizability: 44.243 4.914 48.948 -0.016 -0.002 17.313 Approx polarizability: 55.303 5.415 90.837 -0.019 -0.001 24.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043781 -0.000004619 0.000675412 2 7 0.000026515 -0.000003382 -0.001194391 3 8 0.000012721 0.000008664 -0.000753816 4 6 0.000042573 0.000003656 0.000566717 5 1 -0.000012652 0.000004220 0.000627129 6 1 -0.000008041 0.000011643 0.000669037 7 8 -0.000012168 -0.000008315 -0.000718256 8 7 -0.000026378 0.000004032 -0.001174435 9 1 0.000012842 -0.000004253 0.000631098 10 1 0.000008369 -0.000011645 0.000671505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194391 RMS 0.000460574 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 9.7007128672D-04 Isotropic polarizability= 36.84 Bohr**3. 1 2 3 1 0.442459D+02 2 0.491420D+01 0.489487D+02 3 -0.162634D-01 -0.249085D-02 0.173127D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.0095836945D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 5.0109261204D-04 Max difference in off-diagonal hyperpolarizabilities= 4.3972315117D-05 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.962224D-04 K= 2 block: 1 2 1 0.124457D-04 2 0.161843D-04 0.000000D+00 K= 3 block: 1 2 3 1 0.307088D-01 2 -0.678204D-02 0.335177D-01 3 -0.282893D-04 0.942659D-05 0.947877D-02 Full mass-weighted force constant matrix: Low frequencies --- -13.2055 0.0008 0.0008 0.0011 1.9649 6.7607 Low frequencies --- 92.8610 277.7040 326.7967 Diagonal vibrational polarizability: 19.4641622 7.0196148 116.0302233 Diagonal vibrational hyperpolarizability: 0.0000160 0.0000226 0.3739557 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 -- 92.8610 277.7040 326.7967 Red. masses -- 10.6452 3.9958 1.1392 Frc consts -- 0.0541 0.1816 0.0717 IR Inten -- 0.8712 39.3223 357.3211 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.7391 0.7500 0.6381 Depolar (U) -- 0.8500 0.8571 0.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.02 -0.09 0.00 0.00 0.00 0.07 2 7 0.00 0.00 0.44 -0.21 0.10 0.00 0.00 0.00 0.03 3 8 0.00 0.00 -0.39 0.21 -0.04 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.04 0.02 -0.09 0.00 0.00 0.00 0.07 5 1 0.00 0.00 0.33 -0.48 -0.01 0.00 0.00 0.00 -0.35 6 1 0.00 0.00 0.20 -0.17 0.36 0.00 0.00 0.00 -0.61 7 8 0.00 0.00 -0.39 0.21 -0.04 0.00 0.00 0.00 -0.02 8 7 0.00 0.00 0.44 -0.21 0.10 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.33 -0.48 -0.01 0.00 0.00 0.00 -0.35 10 1 0.00 0.00 0.20 -0.17 0.36 0.00 0.00 0.00 -0.61 4 5 6 A A A Frequencies -- 331.5103 398.1795 479.8607 Red. masses -- 1.2335 3.6357 3.5035 Frc consts -- 0.0799 0.3396 0.4753 IR Inten -- 0.0004 0.0000 198.6521 Raman Activ -- 1.8022 2.1878 0.0001 Depolar (P) -- 0.7500 0.5080 0.5765 Depolar (U) -- 0.8571 0.6737 0.7314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.06 0.02 0.00 0.00 0.00 0.27 2 7 0.00 0.00 -0.09 0.21 -0.07 0.00 0.00 0.00 -0.14 3 8 0.00 0.00 0.00 0.20 0.06 0.00 0.00 0.00 -0.12 4 6 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 0.27 5 1 0.00 0.00 0.44 0.50 0.04 0.00 0.00 0.00 0.63 6 1 0.00 0.00 0.54 0.17 -0.36 0.00 0.00 0.00 -0.04 7 8 0.00 0.00 0.00 -0.20 -0.06 0.00 0.00 0.00 -0.12 8 7 0.00 0.00 0.09 -0.21 0.07 0.00 0.00 0.00 -0.14 9 1 0.00 0.00 -0.44 -0.50 -0.04 0.00 0.00 0.00 0.63 10 1 0.00 0.00 -0.54 -0.17 0.36 0.00 0.00 0.00 -0.04 7 8 9 A A A Frequencies -- 531.9153 574.0246 668.7879 Red. masses -- 6.6101 3.0132 1.0545 Frc consts -- 1.1019 0.5850 0.2779 IR Inten -- 0.0029 22.9102 0.0000 Raman Activ -- 2.7741 0.0000 6.1130 Depolar (P) -- 0.4533 0.7500 0.7500 Depolar (U) -- 0.6238 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.23 0.00 -0.17 0.03 0.00 0.00 0.00 0.04 2 7 0.15 0.14 0.00 -0.04 -0.11 0.00 0.00 0.00 -0.01 3 8 -0.26 0.21 0.00 0.15 0.11 0.00 0.00 0.00 0.02 4 6 0.06 -0.23 0.00 -0.17 0.03 0.00 0.00 0.00 -0.04 5 1 0.43 0.25 0.00 0.34 0.03 0.00 0.00 0.00 0.54 6 1 0.10 -0.18 0.00 -0.11 -0.55 0.00 0.00 0.00 -0.46 7 8 0.26 -0.21 0.00 0.15 0.11 0.00 0.00 0.00 -0.02 8 7 -0.15 -0.14 0.00 -0.04 -0.11 0.00 0.00 0.00 0.01 9 1 -0.43 -0.25 0.00 0.34 0.03 0.00 0.00 0.00 -0.54 10 1 -0.10 0.18 0.00 -0.11 -0.55 0.00 0.00 0.00 0.46 10 11 12 A A A Frequencies -- 685.8372 770.1752 816.0808 Red. masses -- 1.2035 3.2751 8.7458 Frc consts -- 0.3335 1.1446 3.4317 IR Inten -- 0.9504 0.0000 0.0000 Raman Activ -- 0.0000 8.8152 1.2769 Depolar (P) -- 0.6254 0.2759 0.7500 Depolar (U) -- 0.7696 0.4324 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.18 -0.03 0.00 0.00 0.00 0.56 2 7 0.00 0.00 -0.02 0.17 0.12 0.00 0.00 0.00 -0.09 3 8 0.00 0.00 -0.04 -0.04 -0.11 0.00 0.00 0.00 -0.15 4 6 0.00 0.00 0.08 -0.18 0.03 0.00 0.00 0.00 -0.56 5 1 0.00 0.00 -0.55 -0.18 -0.01 0.00 0.00 0.00 -0.40 6 1 0.00 0.00 0.43 0.24 0.57 0.00 0.00 0.00 0.02 7 8 0.00 0.00 -0.04 0.04 0.11 0.00 0.00 0.00 0.15 8 7 0.00 0.00 -0.02 -0.17 -0.12 0.00 0.00 0.00 0.09 9 1 0.00 0.00 -0.55 0.18 0.01 0.00 0.00 0.00 0.40 10 1 0.00 0.00 0.43 -0.24 -0.57 0.00 0.00 0.00 -0.02 13 14 15 A A A Frequencies -- 1102.6035 1111.3702 1323.5860 Red. masses -- 1.8824 1.9591 3.0069 Frc consts -- 1.3484 1.4257 3.1037 IR Inten -- 9.1273 0.0000 130.0755 Raman Activ -- 0.0000 12.1075 0.0000 Depolar (P) -- 0.7500 0.3265 0.7500 Depolar (U) -- 0.8571 0.4923 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 -0.04 0.00 0.24 0.06 0.00 2 7 0.02 -0.14 0.00 -0.04 0.13 0.00 -0.14 -0.05 0.00 3 8 0.00 0.10 0.00 0.01 -0.12 0.00 -0.04 0.04 0.00 4 6 0.01 0.03 0.00 0.02 0.04 0.00 0.24 0.06 0.00 5 1 -0.48 -0.34 0.00 0.48 0.34 0.00 -0.06 -0.02 0.00 6 1 0.08 0.34 0.00 -0.10 -0.34 0.00 -0.22 -0.60 0.00 7 8 0.00 0.10 0.00 -0.01 0.12 0.00 -0.04 0.04 0.00 8 7 0.02 -0.14 0.00 0.04 -0.13 0.00 -0.14 -0.05 0.00 9 1 -0.48 -0.34 0.00 -0.48 -0.34 0.00 -0.06 -0.02 0.00 10 1 0.08 0.34 0.00 0.10 0.34 0.00 -0.22 -0.60 0.00 16 17 18 A A A Frequencies -- 1424.9915 1611.9130 1612.3894 Red. masses -- 2.7576 1.5572 1.2784 Frc consts -- 3.2992 2.3838 1.9582 IR Inten -- 0.0000 0.0000 333.2769 Raman Activ -- 11.0270 6.8059 0.0000 Depolar (P) -- 0.3644 0.1862 0.6670 Depolar (U) -- 0.5342 0.3140 0.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.08 0.00 0.09 -0.04 0.00 0.04 0.00 0.00 2 7 -0.07 -0.02 0.00 -0.08 -0.06 0.00 -0.07 -0.06 0.00 3 8 -0.03 0.01 0.00 -0.02 0.05 0.00 -0.01 0.02 0.00 4 6 -0.26 -0.08 0.00 -0.09 0.04 0.00 0.04 0.00 0.00 5 1 -0.19 -0.07 0.00 0.53 0.17 0.00 0.51 0.16 0.00 6 1 -0.16 -0.60 0.00 0.00 0.41 0.00 0.01 0.45 0.00 7 8 0.03 -0.01 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 8 7 0.07 0.02 0.00 0.08 0.06 0.00 -0.07 -0.06 0.00 9 1 0.19 0.07 0.00 -0.53 -0.17 0.00 0.51 0.16 0.00 10 1 0.16 0.60 0.00 0.00 -0.41 0.00 0.01 0.45 0.00 19 20 21 A A A Frequencies -- 1798.6234 1827.5492 3585.3722 Red. masses -- 11.5222 7.6334 1.0448 Frc consts -- 21.9618 15.0212 7.9129 IR Inten -- 565.4865 0.0002 116.7246 Raman Activ -- 0.0000 14.1676 0.0014 Depolar (P) -- 0.7500 0.3755 0.1560 Depolar (U) -- 0.8571 0.5459 0.2699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.55 0.00 0.05 -0.45 0.00 0.00 0.00 0.00 2 7 -0.04 -0.10 0.00 0.04 0.11 0.00 0.02 0.03 0.00 3 8 0.09 -0.32 0.00 -0.06 0.23 0.00 0.00 0.00 0.00 4 6 -0.06 0.55 0.00 -0.05 0.45 0.00 0.00 0.00 0.00 5 1 -0.15 -0.14 0.00 -0.22 -0.01 0.00 0.21 -0.52 0.00 6 1 -0.01 0.16 0.00 -0.03 -0.42 0.00 -0.43 0.06 0.00 7 8 0.09 -0.32 0.00 0.06 -0.23 0.00 0.00 0.00 0.00 8 7 -0.04 -0.10 0.00 -0.04 -0.11 0.00 0.02 0.03 0.00 9 1 -0.15 -0.14 0.00 0.22 0.01 0.00 0.21 -0.52 0.00 10 1 -0.01 0.16 0.00 0.03 0.42 0.00 -0.43 0.06 0.00 22 23 24 A A A Frequencies -- 3585.4811 3720.3269 3720.9396 Red. masses -- 1.0444 1.1056 1.1060 Frc consts -- 7.9108 9.0157 9.0220 IR Inten -- 0.0009 0.0000 150.4226 Raman Activ -- 189.5359 97.1051 0.0000 Depolar (P) -- 0.1448 0.6265 0.6908 Depolar (U) -- 0.2530 0.7704 0.8171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.02 -0.03 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.21 0.52 0.00 0.15 -0.40 0.00 -0.15 0.40 0.00 6 1 0.43 -0.06 0.00 0.55 -0.08 0.00 -0.56 0.08 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.02 0.03 0.00 0.05 -0.03 0.00 0.05 -0.03 0.00 9 1 0.20 -0.52 0.00 -0.15 0.40 0.00 -0.15 0.40 0.00 10 1 -0.43 0.06 0.00 -0.56 0.08 0.00 -0.56 0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 88.02728 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 321.79672 485.58130 807.37789 X 0.98601 0.16669 0.00056 Y -0.16669 0.98601 -0.00002 Z -0.00056 -0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26916 0.17837 0.10728 Rotational constants (GHZ): 5.60833 3.71666 2.23531 Zero-point vibrational energy 193668.7 (Joules/Mol) 46.28793 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 133.61 399.55 470.19 476.97 572.89 (Kelvin) 690.41 765.31 825.89 962.24 986.77 1108.11 1174.16 1586.40 1599.01 1904.34 2050.24 2319.18 2319.87 2587.81 2629.43 5158.54 5158.70 5352.71 5353.60 Zero-point correction= 0.073765 (Hartree/Particle) Thermal correction to Energy= 0.079971 Thermal correction to Enthalpy= 0.080915 Thermal correction to Gibbs Free Energy= 0.044145 Sum of electronic and zero-point Energies= -338.527526 Sum of electronic and thermal Energies= -338.521320 Sum of electronic and thermal Enthalpies= -338.520375 Sum of electronic and thermal Free Energies= -338.557145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.183 21.904 77.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.338 Rotational 0.889 2.981 26.337 Vibrational 48.405 15.943 11.714 Vibration 1 0.602 1.954 3.599 Vibration 2 0.679 1.715 1.548 Vibration 3 0.710 1.622 1.276 Vibration 4 0.714 1.613 1.253 Vibration 5 0.764 1.474 0.969 Vibration 6 0.836 1.295 0.710 Vibration 7 0.887 1.179 0.583 Vibration 8 0.930 1.087 0.497 Q Log10(Q) Ln(Q) Total Bot 0.494906D-20 -20.305478 -46.755090 Total V=0 0.420506D+14 13.623773 31.369896 Vib (Bot) 0.119904D-32 -32.921165 -75.803784 Vib (Bot) 1 0.221300D+01 0.344981 0.794348 Vib (Bot) 2 0.693162D+00 -0.159165 -0.366491 Vib (Bot) 3 0.572873D+00 -0.241942 -0.557091 Vib (Bot) 4 0.563097D+00 -0.249417 -0.574303 Vib (Bot) 5 0.448224D+00 -0.348505 -0.802462 Vib (Bot) 6 0.348573D+00 -0.457706 -1.053907 Vib (Bot) 7 0.300130D+00 -0.522691 -1.203541 Vib (Bot) 8 0.267050D+00 -0.573408 -1.320321 Vib (V=0) 0.101879D+02 1.008085 2.321201 Vib (V=0) 1 0.276878D+01 0.442288 1.018406 Vib (V=0) 2 0.135468D+01 0.131836 0.303564 Vib (V=0) 3 0.126038D+01 0.100503 0.231416 Vib (V=0) 4 0.125305D+01 0.097967 0.225577 Vib (V=0) 5 0.117149D+01 0.068740 0.158280 Vib (V=0) 6 0.110951D+01 0.045131 0.103919 Vib (V=0) 7 0.108316D+01 0.034693 0.079884 Vib (V=0) 8 0.106685D+01 0.028102 0.064708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324624D+08 7.511381 17.295594 Rotational 0.127147D+06 5.104307 11.753100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030028 0.000030316 -0.000042414 2 7 -0.000014885 -0.000022245 0.000000728 3 8 -0.000013882 -0.000005288 0.000004765 4 6 -0.000029961 -0.000030328 0.000066294 5 1 0.000005309 0.000012234 0.000013293 6 1 -0.000003100 0.000013712 0.000000262 7 8 0.000013863 0.000005315 -0.000030803 8 7 0.000014763 0.000022276 -0.000019239 9 1 -0.000005251 -0.000012278 0.000009324 10 1 0.000003116 -0.000013714 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066294 RMS 0.000021653 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000030( 1) 0.000030( 11) -0.000042( 21) 2 N -0.000015( 2) -0.000022( 12) 0.000001( 22) 3 O -0.000014( 3) -0.000005( 13) 0.000005( 23) 4 C -0.000030( 4) -0.000030( 14) 0.000066( 24) 5 H 0.000005( 5) 0.000012( 15) 0.000013( 25) 6 H -0.000003( 6) 0.000014( 16) 0.000000( 26) 7 O 0.000014( 7) 0.000005( 17) -0.000031( 27) 8 N 0.000015( 8) 0.000022( 18) -0.000019( 28) 9 H -0.000005( 9) -0.000012( 19) 0.000009( 29) 10 H 0.000003( 10) -0.000014( 20) -0.000002( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000066294 RMS 0.000021653 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 --- 0.00320 0.00753 0.01083 0.01139 0.01724 Eigenvalues --- 0.02088 0.02163 0.06247 0.06741 0.10299 Eigenvalues --- 0.12057 0.13067 0.19418 0.26351 0.30498 Eigenvalues --- 0.33868 0.49866 0.68253 1.11231 1.14210 Eigenvalues --- 1.23851 1.26278 1.62841 1.63673 Angle between quadratic step and forces= 77.57 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000313 -0.000006 0.000007 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.59157 0.00003 0.00000 0.00007 0.00009 0.59166 Y1 1.33638 0.00003 0.00000 0.00002 0.00001 1.33639 Z1 -0.00057 -0.00004 0.00000 -0.00042 -0.00074 -0.00131 X2 3.13690 -0.00001 0.00000 0.00005 0.00006 3.13697 Y2 1.23347 -0.00002 0.00000 -0.00001 -0.00005 1.23342 Z2 -0.00253 0.00000 0.00000 0.00063 0.00030 -0.00223 X3 -0.71202 -0.00001 0.00000 0.00007 0.00011 -0.71191 Y3 3.25118 -0.00001 0.00000 0.00002 0.00002 3.25121 Z3 -0.00014 0.00000 0.00000 -0.00120 -0.00151 -0.00165 X4 -0.59157 -0.00003 0.00000 -0.00007 -0.00009 -0.59166 Y4 -1.33638 -0.00003 0.00000 -0.00002 -0.00001 -1.33639 Z4 0.00065 0.00007 0.00000 -0.00005 -0.00035 0.00030 X5 3.97643 0.00001 0.00000 0.00023 0.00022 3.97666 Y5 -0.48370 0.00001 0.00000 0.00009 0.00005 -0.48365 Z5 -0.00325 0.00001 0.00000 0.00178 0.00144 -0.00181 X6 4.16596 0.00000 0.00000 -0.00009 -0.00006 4.16590 Y6 2.83847 0.00001 0.00000 0.00010 0.00006 2.83853 Z6 -0.00372 0.00000 0.00000 0.00075 0.00041 -0.00332 X7 0.71202 0.00001 0.00000 -0.00007 -0.00011 0.71191 Y7 -3.25118 0.00001 0.00000 -0.00002 -0.00002 -3.25121 Z7 0.00226 -0.00003 0.00000 -0.00131 -0.00162 0.00063 X8 -3.13690 0.00001 0.00000 -0.00005 -0.00006 -3.13697 Y8 -1.23347 0.00002 0.00000 0.00002 0.00005 -1.23342 Z8 0.00084 -0.00002 0.00000 0.00066 0.00037 0.00121 X9 -3.97643 -0.00001 0.00000 -0.00023 -0.00022 -3.97666 Y9 0.48369 -0.00001 0.00000 -0.00009 -0.00005 0.48365 Z9 -0.00060 0.00001 0.00000 0.00168 0.00140 0.00080 X10 -4.16596 0.00000 0.00000 0.00010 0.00006 -4.16590 Y10 -2.83847 -0.00001 0.00000 -0.00010 -0.00006 -2.83853 Z10 0.00199 0.00000 0.00000 0.00060 0.00032 0.00230 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-4.077509D-08 Optimization completed. -- Stationary point found. 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 20 minutes 11.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 20:14:53 2010.