Entering Gaussian System, Link 0=g03 Input=i0006.gjf Output=i0006.log Initial command: l1.exe .\gxx.inp i0006.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3104. 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 06-Jan-2011 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # ub3lyp/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; 4/7=2,69=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=5,7=2,16=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; ------------ Nitric Oxide ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0. 0. -0.61798 O 0. 0. 0.54073 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 7 0 0.000000 0.000000 -0.617979 2 8 0 0.000000 0.000000 0.540732 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.617979 2 8 0 0.000000 0.000000 0.540732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.4142803 50.4142803 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 -1.167811701059 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 N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 -1.167811701059 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 N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 -1.167811701059 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 -1.167811701059 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 1.021835238427 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 1.021835238427 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 1.021835238427 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 1.021835238427 0.8000000000D+00 0.1000000000D+01 There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5748993092 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 16 2 6 6 NBsUse= 30 1.00D-06 NBFU= 16 2 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.12D-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: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 697247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -129.888156204 A.U. after 16 cycles Convg = 0.1520D-08 -V/T = 2.0088 S**2 = 0.7525 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 7 NVA= 22 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 647029. There are 9 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 6 vectors were produced by pass 5. 6 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 7.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.29240 -14.47855 -1.24220 -0.68705 -0.53135 Alpha occ. eigenvalues -- -0.50491 -0.48206 -0.21562 Alpha virt. eigenvalues -- -0.10502 0.31491 0.62321 0.62357 0.63635 Alpha virt. eigenvalues -- 0.65994 0.79164 0.87990 0.88925 1.32498 Alpha virt. eigenvalues -- 1.47232 1.47448 1.50763 1.50770 1.91011 Alpha virt. eigenvalues -- 1.91236 2.37567 2.56196 2.56380 2.79697 Alpha virt. eigenvalues -- 3.27024 3.55477 Beta occ. eigenvalues -- -19.28232 -14.46342 -1.22038 -0.65017 -0.49474 Beta occ. eigenvalues -- -0.45793 -0.45792 Beta virt. eigenvalues -- -0.08865 -0.04597 0.32973 0.63907 0.64602 Beta virt. eigenvalues -- 0.67318 0.67547 0.79868 0.89404 0.91651 Beta virt. eigenvalues -- 1.33614 1.50495 1.50498 1.51151 1.54243 Beta virt. eigenvalues -- 1.94897 1.94906 2.39701 2.56964 2.60083 Beta virt. eigenvalues -- 2.80802 3.29630 3.57240 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (PI)--O EIGENVALUES -- -19.29240 -14.47855 -1.24220 -0.68705 -0.53135 1 1 N 1S 0.00014 0.99275 -0.12657 0.16098 0.00000 2 2S 0.00057 0.03531 0.27935 -0.37943 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.40729 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00007 0.00249 0.20782 0.03176 0.00000 6 3S -0.00382 0.00489 0.10839 -0.42005 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.18897 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00225 0.00066 0.00790 0.00857 0.00000 10 4XX 0.00030 -0.00806 -0.01311 -0.00151 0.00000 11 4YY 0.00033 -0.00844 -0.01404 0.00432 0.00000 12 4ZZ -0.00089 -0.00737 0.02768 0.02092 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03488 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99279 -0.00001 -0.18073 -0.14510 0.00000 17 2S 0.02638 0.00063 0.41347 0.33005 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.52934 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00144 0.00019 -0.19082 0.31314 0.00000 21 3S 0.01257 -0.00284 0.30931 0.49694 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.28498 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00162 0.00169 -0.06049 0.12472 0.00000 25 4XX -0.00787 0.00046 -0.00674 0.00407 0.00000 26 4YY -0.00802 0.00052 -0.00566 0.00109 0.00000 27 4ZZ -0.00733 -0.00106 0.01979 -0.03637 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03049 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PI)--O (SG)--O (PI)--O (PI)--V (SG)--V EIGENVALUES -- -0.50491 -0.48206 -0.21562 -0.10502 0.31491 1 1 N 1S 0.00000 -0.10061 0.00000 0.00000 0.07922 2 2S 0.00000 0.20187 0.00000 0.00000 -0.10866 3 2PX 0.00000 0.00000 0.58899 0.00000 0.00000 4 2PY 0.38217 0.00000 0.00000 0.56548 0.00000 5 2PZ 0.00000 -0.46926 0.00000 0.00000 -0.33505 6 3S 0.00000 0.47300 0.00000 0.00000 -2.06169 7 3PX 0.00000 0.00000 0.45466 0.00000 0.00000 8 3PY 0.19279 0.00000 0.00000 0.50322 0.00000 9 3PZ 0.00000 -0.16128 0.00000 0.00000 -1.86717 10 4XX 0.00000 0.00931 0.00000 0.00000 0.00446 11 4YY 0.00000 0.00376 0.00000 0.00000 0.00724 12 4ZZ 0.00000 -0.04553 0.00000 0.00000 0.01184 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00812 0.00000 0.00000 15 4YZ 0.03968 0.00000 0.00000 -0.00649 0.00000 16 2 O 1S 0.00000 -0.02702 0.00000 0.00000 -0.10992 17 2S 0.00000 0.04046 0.00000 0.00000 0.27265 18 2PX 0.00000 0.00000 -0.48727 0.00000 0.00000 19 2PY 0.52443 0.00000 0.00000 -0.46591 0.00000 20 2PZ 0.00000 0.42367 0.00000 0.00000 -0.32207 21 3S 0.00000 0.14129 0.00000 0.00000 2.08719 22 3PX 0.00000 0.00000 -0.39741 0.00000 0.00000 23 3PY 0.30347 0.00000 0.00000 -0.41968 0.00000 24 3PZ 0.00000 0.22383 0.00000 0.00000 -1.29982 25 4XX 0.00000 0.00158 0.00000 0.00000 -0.00992 26 4YY 0.00000 0.00047 0.00000 0.00000 -0.01214 27 4ZZ 0.00000 -0.01785 0.00000 0.00000 0.04862 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00973 0.00000 0.00000 30 4YZ -0.03666 0.00000 0.00000 -0.01050 0.00000 11 12 13 14 15 (PI)--V (SG)--V (PI)--V (SG)--V (SG)--V EIGENVALUES -- 0.62321 0.62357 0.63635 0.65994 0.79164 1 1 N 1S 0.00000 0.03001 0.00000 0.01103 0.03944 2 2S 0.00000 -1.03172 0.00000 0.52107 0.42527 3 2PX -0.88625 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.90322 0.00000 0.00000 5 2PZ 0.00000 -0.37052 0.00000 -0.84700 0.10345 6 3S 0.00000 1.73123 0.00000 -0.56787 -0.18666 7 3PX 1.12812 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.09881 0.00000 0.00000 9 3PZ 0.00000 0.72183 0.00000 1.08230 -0.08981 10 4XX 0.00000 -0.21098 0.00000 0.10655 0.01880 11 4YY 0.00000 -0.20194 0.00000 0.10510 0.01669 12 4ZZ 0.00000 -0.07078 0.00000 0.24444 0.31173 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.04357 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.04727 0.00000 0.00000 16 2 O 1S 0.00000 -0.02963 0.00000 -0.02222 -0.00147 17 2S 0.00000 -0.29814 0.00000 0.25681 -0.45027 18 2PX -0.19441 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.20552 0.00000 0.00000 20 2PZ 0.00000 -0.38278 0.00000 -0.14325 -0.69134 21 3S 0.00000 -0.11808 0.00000 -0.75553 0.68406 22 3PX -0.03071 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00102 0.00000 0.00000 24 3PZ 0.00000 0.23808 0.00000 0.05877 1.17217 25 4XX 0.00000 -0.05005 0.00000 0.09827 -0.17404 26 4YY 0.00000 -0.04451 0.00000 0.09788 -0.17679 27 4ZZ 0.00000 -0.33310 0.00000 -0.09097 -0.21238 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08638 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.09281 0.00000 0.00000 16 17 18 19 20 (PI)--V (PI)--V (SG)--V (DLTA)-- (DLTA)-- EIGENVALUES -- 0.87990 0.88925 1.32498 1.47232 1.47448 1 1 N 1S 0.00000 0.00000 -0.00203 0.00000 -0.00022 2 2S 0.00000 0.00000 0.54510 0.00000 0.00805 3 2PX 0.18759 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.21381 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00883 0.00000 0.00118 6 3S 0.00000 0.00000 -4.21132 0.00000 -0.07036 7 3PX -0.65625 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.67075 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.36573 0.00000 -0.04412 10 4XX 0.00000 0.00000 0.11596 0.00000 0.61185 11 4YY 0.00000 0.00000 0.13380 0.00000 -0.61139 12 4ZZ 0.00000 0.00000 -0.11427 0.00000 -0.01085 13 4XY 0.00000 0.00000 0.00000 0.70845 0.00000 14 4XZ -0.04885 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.05229 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09446 0.00000 -0.00281 17 2S 0.00000 0.00000 -1.70086 0.00000 -0.02885 18 2PX -0.88506 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.89515 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.34279 0.00000 0.00192 21 3S 0.00000 0.00000 6.01514 0.00000 0.11702 22 3PX 1.30617 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.29656 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.42956 0.00000 -0.04621 25 4XX 0.00000 0.00000 -0.38801 0.00000 0.52217 26 4YY 0.00000 0.00000 -0.36147 0.00000 -0.53689 27 4ZZ 0.00000 0.00000 -0.50291 0.00000 -0.01657 28 4XY 0.00000 0.00000 0.00000 0.60931 0.00000 29 4XZ 0.02643 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02429 0.00000 0.00000 0.00000 21 22 23 24 25 (PI)--V (PI)--V (DLTA)-- (DLTA)-- (SG)--V EIGENVALUES -- 1.50763 1.50770 1.91011 1.91236 2.37567 1 1 N 1S 0.00000 0.00000 0.00000 0.00034 -0.10686 2 2S 0.00000 0.00000 0.00000 -0.00281 -0.08751 3 2PX -0.22741 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23908 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00131 0.01895 6 3S 0.00000 0.00000 0.00000 0.01541 1.07473 7 3PX 0.07300 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.07322 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00546 0.79170 10 4XX 0.00000 0.00000 0.00000 0.62598 -0.78378 11 4YY 0.00000 0.00000 0.00000 -0.62671 -0.79382 12 4ZZ 0.00000 0.00000 0.00000 -0.00706 0.97957 13 4XY 0.00000 0.00000 -0.72123 0.00000 0.00000 14 4XZ 0.62157 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.61777 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00074 -0.03893 17 2S 0.00000 0.00000 0.00000 0.01014 -0.42096 18 2PX -0.17495 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.18327 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00574 0.63641 21 3S 0.00000 0.00000 0.00000 -0.02581 -0.30477 22 3PX -0.04195 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.03905 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00966 -0.05135 25 4XX 0.00000 0.00000 0.00000 -0.69259 -0.31888 26 4YY 0.00000 0.00000 0.00000 0.70161 -0.31815 27 4ZZ 0.00000 0.00000 0.00000 0.00522 -0.01401 28 4XY 0.00000 0.00000 0.80673 0.00000 0.00000 29 4XZ -0.58089 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.58284 0.00000 0.00000 0.00000 26 27 28 29 30 (PI)--V (PI)--V (SG)--V (SG)--V (SG)--V EIGENVALUES -- 2.56196 2.56380 2.79697 3.27024 3.55477 1 1 N 1S 0.00000 0.00000 -0.02575 -0.36375 0.17385 2 2S 0.00000 0.00000 -0.74791 1.32612 -0.37984 3 2PX 0.17981 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.18160 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.10695 -0.22228 0.15690 6 3S 0.00000 0.00000 -2.24591 0.56366 -2.93180 7 3PX 0.44353 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.44131 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.34398 -0.45341 -1.25944 10 4XX 0.00000 0.00000 0.23352 -1.07922 0.61792 11 4YY 0.00000 0.00000 0.23129 -1.07293 0.61633 12 4ZZ 0.00000 0.00000 -0.85288 -1.57955 0.58761 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.05547 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.05722 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03443 -0.16138 -0.47279 17 2S 0.00000 0.00000 -0.67380 0.30351 -0.11977 18 2PX -0.04317 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.04476 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.33392 -0.28865 0.28392 21 3S 0.00000 0.00000 3.27627 1.58063 5.30467 22 3PX -0.54917 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.54653 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.01423 -0.57193 -1.25956 25 4XX 0.00000 0.00000 -0.64345 -0.58793 -1.63527 26 4YY 0.00000 0.00000 -0.64688 -0.58615 -1.63204 27 4ZZ 0.00000 0.00000 1.57033 -0.19511 -1.40951 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.06684 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.06508 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients. 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (PI)--O EIGENVALUES -- -19.28232 -14.46342 -1.22038 -0.65017 -0.49474 1 1 N 1S 0.00014 0.99312 -0.12358 0.15282 0.00000 2 2S 0.00050 0.03372 0.26471 -0.35447 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.36825 5 2PZ -0.00012 0.00255 0.21176 0.00837 0.00000 6 3S -0.00356 0.00453 0.10220 -0.38760 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.18953 9 3PZ -0.00211 0.00081 0.00903 0.01270 0.00000 10 4XX 0.00030 -0.00796 -0.01972 0.01280 0.00000 11 4YY 0.00029 -0.00766 -0.01120 -0.00186 0.00000 12 4ZZ -0.00091 -0.00641 0.03324 0.01069 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.04004 16 2 O 1S 0.99297 -0.00003 -0.18059 -0.14395 0.00000 17 2S 0.02589 0.00054 0.40705 0.32494 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.52855 20 2PZ -0.00147 0.00030 -0.19683 0.34278 0.00000 21 3S 0.01190 -0.00293 0.31781 0.49326 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.31245 24 3PZ -0.00154 0.00179 -0.06689 0.14993 0.00000 25 4XX -0.00776 0.00050 -0.01229 -0.00315 0.00000 26 4YY -0.00765 0.00048 -0.00371 0.00578 0.00000 27 4ZZ -0.00692 -0.00111 0.02386 -0.03377 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03816 6 7 8 9 10 (PI)--O (SG)--O (PI)--V (PI)--V (SG)--V EIGENVALUES -- -0.45793 -0.45792 -0.08865 -0.04597 0.32973 1 1 N 1S 0.00000 -0.11090 0.00000 0.00000 -0.08144 2 2S 0.00000 0.21720 0.00000 0.00000 0.09106 3 2PX 0.35041 0.00000 0.00000 0.55344 0.00000 4 2PY 0.00000 0.00000 0.56282 0.00000 0.00000 5 2PZ 0.00000 -0.46621 0.00000 0.00000 0.30995 6 3S 0.00000 0.50022 0.00000 0.00000 2.13789 7 3PX 0.18761 0.00000 0.00000 0.54215 0.00000 8 3PY 0.00000 0.00000 0.51729 0.00000 0.00000 9 3PZ 0.00000 -0.17447 0.00000 0.00000 1.91546 10 4XX 0.00000 -0.00506 0.00000 0.00000 -0.02022 11 4YY 0.00000 0.00858 0.00000 0.00000 -0.00574 12 4ZZ 0.00000 -0.04067 0.00000 0.00000 -0.00587 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.04025 0.00000 0.00000 -0.00426 0.00000 15 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 16 2 O 1S 0.00000 -0.02190 0.00000 0.00000 0.11075 17 2S 0.00000 0.02125 0.00000 0.00000 -0.27579 18 2PX 0.53086 0.00000 0.00000 -0.44244 0.00000 19 2PY 0.00000 0.00000 -0.45625 0.00000 0.00000 20 2PZ 0.00000 0.39869 0.00000 0.00000 0.30470 21 3S 0.00000 0.13645 0.00000 0.00000 -2.13664 22 3PX 0.32482 0.00000 0.00000 -0.42524 0.00000 23 3PY 0.00000 0.00000 -0.41952 0.00000 0.00000 24 3PZ 0.00000 0.20913 0.00000 0.00000 1.32158 25 4XX 0.00000 -0.00300 0.00000 0.00000 0.01354 26 4YY 0.00000 -0.00084 0.00000 0.00000 0.00979 27 4ZZ 0.00000 -0.01684 0.00000 0.00000 -0.05853 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03881 0.00000 0.00000 -0.01284 0.00000 30 4YZ 0.00000 0.00000 -0.01170 0.00000 0.00000 11 12 13 14 15 (SG)--V (PI)--V (SG)--V (PI)--V (SG)--V EIGENVALUES -- 0.63907 0.64602 0.67318 0.67547 0.79868 1 1 N 1S 0.03362 0.00000 0.00952 0.00000 0.04094 2 2S -0.99856 0.00000 0.57611 0.00000 0.41445 3 2PX 0.00000 0.00000 0.00000 -0.91589 0.00000 4 2PY 0.00000 -0.90736 0.00000 0.00000 0.00000 5 2PZ -0.43129 0.00000 -0.82847 0.00000 0.09374 6 3S 1.57566 0.00000 -0.67647 0.00000 -0.15114 7 3PX 0.00000 0.00000 0.00000 1.07419 0.00000 8 3PY 0.00000 1.08812 0.00000 0.00000 0.00000 9 3PZ 0.70149 0.00000 1.02476 0.00000 -0.06003 10 4XX -0.19589 0.00000 0.11641 0.00000 0.02236 11 4YY -0.20510 0.00000 0.12081 0.00000 0.01297 12 4ZZ -0.06677 0.00000 0.25319 0.00000 0.31496 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.04961 0.00000 15 4YZ 0.00000 -0.04820 0.00000 0.00000 0.00000 16 2 O 1S -0.03630 0.00000 -0.02131 0.00000 -0.00140 17 2S -0.28516 0.00000 0.28712 0.00000 -0.43804 18 2PX 0.00000 0.00000 0.00000 -0.21646 0.00000 19 2PY 0.00000 -0.21204 0.00000 0.00000 0.00000 20 2PZ -0.38901 0.00000 -0.11377 0.00000 -0.70149 21 3S -0.02966 0.00000 -0.75420 0.00000 0.63728 22 3PX 0.00000 0.00000 0.00000 0.02547 0.00000 23 3PY 0.00000 0.01347 0.00000 0.00000 0.00000 24 3PZ 0.15867 0.00000 0.03043 0.00000 1.19041 25 4XX -0.04931 0.00000 0.10214 0.00000 -0.16868 26 4YY -0.04161 0.00000 0.10718 0.00000 -0.17618 27 4ZZ -0.34267 0.00000 -0.06630 0.00000 -0.21711 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.09886 0.00000 30 4YZ 0.00000 0.09498 0.00000 0.00000 0.00000 16 17 18 19 20 (PI)--V (PI)--V (SG)--V (DLTA)-- (DLTA)-- EIGENVALUES -- 0.89404 0.91651 1.33614 1.50495 1.50498 1 1 N 1S 0.00000 0.00000 -0.00154 0.00000 0.00542 2 2S 0.00000 0.00000 0.55925 0.00000 -0.01824 3 2PX 0.00000 0.23392 0.00000 0.00000 0.00000 4 2PY 0.22304 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00383 0.00000 0.00704 6 3S 0.00000 0.00000 -4.23050 0.00000 0.07686 7 3PX 0.00000 -0.68341 0.00000 0.00000 0.00000 8 3PY -0.67878 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.36396 0.00000 0.03666 10 4XX 0.00000 0.00000 0.11852 0.00000 -0.57899 11 4YY 0.00000 0.00000 0.14332 0.00000 0.60236 12 4ZZ 0.00000 0.00000 -0.10616 0.00000 -0.00675 13 4XY 0.00000 0.00000 0.00000 0.68224 0.00000 14 4XZ 0.00000 -0.05611 0.00000 0.00000 0.00000 15 4YZ -0.05293 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09409 0.00000 0.00421 17 2S 0.00000 0.00000 -1.70306 0.00000 0.04364 18 2PX 0.00000 -0.89960 0.00000 0.00000 0.00000 19 2PY -0.89588 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.34387 0.00000 -0.02449 21 3S 0.00000 0.00000 6.01623 0.00000 -0.13870 22 3PX 0.00000 1.29057 0.00000 0.00000 0.00000 23 3PY 1.29477 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.41908 0.00000 0.06826 25 4XX 0.00000 0.00000 -0.39324 0.00000 -0.53513 26 4YY 0.00000 0.00000 -0.36272 0.00000 0.56852 27 4ZZ 0.00000 0.00000 -0.50330 0.00000 0.00798 28 4XY 0.00000 0.00000 0.00000 0.63773 0.00000 29 4XZ 0.00000 0.02271 0.00000 0.00000 0.00000 30 4YZ 0.02307 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PI)--V (PI)--V (DLTA)-- (DLTA)-- (SG)--V EIGENVALUES -- 1.51151 1.54243 1.94897 1.94906 2.39701 1 1 N 1S 0.00000 0.00000 -0.00572 0.00000 -0.10400 2 2S 0.00000 0.00000 0.01615 0.00000 -0.09581 3 2PX 0.00000 -0.24768 0.00000 0.00000 0.00000 4 2PY -0.24242 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01102 0.00000 0.02324 6 3S 0.00000 0.00000 0.07910 0.00000 1.06391 7 3PX 0.00000 0.07035 0.00000 0.00000 0.00000 8 3PY 0.07272 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.04752 0.00000 0.78476 10 4XX 0.00000 0.00000 0.62364 0.00000 -0.81008 11 4YY 0.00000 0.00000 -0.66742 0.00000 -0.76341 12 4ZZ 0.00000 0.00000 0.02228 0.00000 0.98350 13 4XY 0.00000 0.00000 0.00000 -0.74606 0.00000 14 4XZ 0.00000 0.60966 0.00000 0.00000 0.00000 15 4YZ 0.61522 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00444 0.00000 -0.04035 17 2S 0.00000 0.00000 -0.00045 0.00000 -0.42116 18 2PX 0.00000 -0.18791 0.00000 0.00000 0.00000 19 2PY -0.18461 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.01643 0.00000 0.63506 21 3S 0.00000 0.00000 -0.09585 0.00000 -0.28741 22 3PX 0.00000 -0.03052 0.00000 0.00000 0.00000 23 3PY -0.03751 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.03505 0.00000 -0.05234 25 4XX 0.00000 0.00000 -0.67072 0.00000 -0.31828 26 4YY 0.00000 0.00000 0.68817 0.00000 -0.32769 27 4ZZ 0.00000 0.00000 -0.00108 0.00000 -0.02131 28 4XY 0.00000 0.00000 0.00000 0.78445 0.00000 29 4XZ 0.00000 -0.58962 0.00000 0.00000 0.00000 30 4YZ -0.58495 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PI)--V (PI)--V (SG)--V (SG)--V (SG)--V EIGENVALUES -- 2.56964 2.60083 2.80802 3.29630 3.57240 1 1 N 1S 0.00000 0.00000 -0.02871 -0.36077 0.18026 2 2S 0.00000 0.00000 -0.73798 1.33236 -0.40531 3 2PX 0.00000 0.18297 0.00000 0.00000 0.00000 4 2PY 0.18244 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.10965 -0.21221 0.15902 6 3S 0.00000 0.00000 -2.23164 0.51494 -2.93913 7 3PX 0.00000 0.43908 0.00000 0.00000 0.00000 8 3PY 0.44075 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.34082 -0.46945 -1.25101 10 4XX 0.00000 0.00000 0.22603 -1.06789 0.64206 11 4YY 0.00000 0.00000 0.21912 -1.06379 0.63499 12 4ZZ 0.00000 0.00000 -0.86281 -1.56168 0.61057 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.06160 0.00000 0.00000 0.00000 15 4YZ 1.05862 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03410 -0.16958 -0.46953 17 2S 0.00000 0.00000 -0.67426 0.30481 -0.11990 18 2PX 0.00000 -0.04718 0.00000 0.00000 0.00000 19 2PY -0.04546 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.33706 -0.27982 0.28629 21 3S 0.00000 0.00000 3.27352 1.65902 5.26824 22 3PX 0.00000 -0.54410 0.00000 0.00000 0.00000 23 3PY -0.54577 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.01255 -0.58410 -1.24850 25 4XX 0.00000 0.00000 -0.65408 -0.61233 -1.62616 26 4YY 0.00000 0.00000 -0.64065 -0.61071 -1.61785 27 4ZZ 0.00000 0.00000 1.57052 -0.23067 -1.40176 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.06072 0.00000 0.00000 0.00000 30 4YZ 1.06369 0.00000 0.00000 0.00000 0.00000 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 1.03761 2 2S -0.08170 0.26401 3 2PX 0.00000 0.00000 0.51280 4 2PY 0.00000 0.00000 0.00000 0.14606 5 2PZ 0.02849 -0.04864 0.00000 0.00000 0.26441 6 3S -0.12407 0.28531 0.00000 0.00000 -0.21276 7 3PX 0.00000 0.00000 0.34476 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07368 0.00000 9 3PZ 0.01726 -0.03358 0.00000 0.00000 0.07760 10 4XX -0.00752 -0.00149 0.00000 0.00000 -0.00716 11 4YY -0.00629 -0.00510 0.00000 0.00000 -0.00457 12 4ZZ -0.00287 -0.00966 0.00000 0.00000 0.02777 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00942 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01516 0.00000 16 2 O 1S 0.00237 -0.00032 0.00000 0.00000 -0.02956 17 2S -0.00264 -0.00152 0.00000 0.00000 0.07743 18 2PX 0.00000 0.00000 -0.07140 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.20042 0.00000 20 2PZ 0.03213 -0.08659 0.00000 0.00000 -0.22852 21 3S 0.02382 -0.07372 0.00000 0.00000 0.01376 22 3PX 0.00000 0.00000 -0.11800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11598 0.00000 24 3PZ 0.00689 -0.01898 0.00000 0.00000 -0.11364 25 4XX 0.00181 -0.00310 0.00000 0.00000 -0.00201 26 4YY 0.00136 -0.00188 0.00000 0.00000 -0.00136 27 4ZZ -0.00762 0.01568 0.00000 0.00000 0.01133 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01815 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01401 0.00000 6 7 8 9 10 6 3S 0.41196 7 3PX 0.00000 0.24243 8 3PY 0.00000 0.00000 0.03717 9 3PZ -0.07902 0.00000 0.00000 0.02615 10 4XX 0.00358 0.00000 0.00000 -0.00162 0.00033 11 4YY -0.00160 0.00000 0.00000 -0.00069 0.00028 12 4ZZ -0.02736 0.00000 0.00000 0.00774 -0.00076 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00290 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00765 0.00000 0.00000 16 2 O 1S 0.02479 0.00000 0.00000 -0.00055 0.00263 17 2S -0.07478 0.00000 0.00000 -0.00049 -0.00554 18 2PX 0.00000 -0.12151 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.10110 0.00000 0.00000 20 2PZ 0.04819 0.00000 0.00000 -0.06715 0.00597 21 3S -0.10845 0.00000 0.00000 -0.01611 -0.00346 22 3PX 0.00000 -0.12683 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05851 0.00000 0.00000 24 3PZ 0.04694 0.00000 0.00000 -0.03550 0.00268 25 4XX -0.00166 0.00000 0.00000 -0.00026 0.00009 26 4YY -0.00081 0.00000 0.00000 -0.00009 0.00007 27 4ZZ 0.00900 0.00000 0.00000 0.00274 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01018 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00707 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ -0.00041 0.00333 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00128 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 16 2 O 1S 0.00214 -0.00770 0.00000 0.00000 0.00000 17 2S -0.00422 0.01648 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02242 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02081 20 2PZ 0.00562 -0.01802 0.00000 0.00000 0.00000 21 3S -0.00164 0.01253 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01317 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01204 24 3PZ 0.00221 -0.00927 0.00000 0.00000 0.00000 25 4XX 0.00011 -0.00017 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00015 0.00000 0.00000 0.00000 27 4ZZ -0.00050 0.00061 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00098 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00145 16 17 18 19 20 16 2 O 1S 1.04007 17 2S -0.09752 0.28222 18 2PX 0.00000 0.00000 0.51764 19 2PY 0.00000 0.00000 0.00000 0.27503 20 2PZ -0.02383 0.04155 0.00000 0.00000 0.31397 21 3S -0.11935 0.29795 0.00000 0.00000 0.15643 22 3PX 0.00000 0.00000 0.34450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15915 0.00000 24 3PZ -0.01482 0.02517 0.00000 0.00000 0.14543 25 4XX -0.00723 -0.00159 0.00000 0.00000 0.00324 26 4YY -0.00711 -0.00217 0.00000 0.00000 0.00163 27 4ZZ -0.00509 -0.00474 0.00000 0.00000 -0.02272 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01140 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01922 0.00000 21 22 23 24 25 21 3S 0.36275 22 3PX 0.00000 0.23915 23 3PY 0.00000 0.00000 0.09209 24 3PZ 0.07487 0.00000 0.00000 0.06932 25 4XX 0.00006 0.00000 0.00000 0.00128 0.00013 26 4YY -0.00125 0.00000 0.00000 0.00060 0.00011 27 4ZZ -0.01456 0.00000 0.00000 -0.00972 -0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00482 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01112 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00010 27 4ZZ -0.00010 0.00209 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00102 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 1.03721 2 2S -0.07748 0.24403 3 2PX 0.00000 0.00000 0.12279 4 2PY 0.00000 0.00000 0.00000 0.13561 5 2PZ 0.02934 -0.04808 0.00000 0.00000 0.26227 6 3S -0.12284 0.27325 0.00000 0.00000 -0.21479 7 3PX 0.00000 0.00000 0.06574 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06979 0.00000 9 3PZ 0.02098 -0.03998 0.00000 0.00000 0.08336 10 4XX -0.00296 -0.01112 0.00000 0.00000 -0.00173 11 4YY -0.00746 -0.00070 0.00000 0.00000 -0.00641 12 4ZZ -0.00433 -0.00404 0.00000 0.00000 0.02607 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01410 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01475 0.00000 16 2 O 1S 0.00285 -0.00104 0.00000 0.00000 -0.02936 17 2S -0.00246 -0.00278 0.00000 0.00000 0.07901 18 2PX 0.00000 0.00000 0.18602 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.19464 0.00000 20 2PZ 0.03279 -0.08700 0.00000 0.00000 -0.22468 21 3S 0.01806 -0.06117 0.00000 0.00000 0.00781 22 3PX 0.00000 0.00000 0.11382 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11506 0.00000 24 3PZ 0.00976 -0.02537 0.00000 0.00000 -0.11040 25 4XX 0.00187 -0.00277 0.00000 0.00000 -0.00123 26 4YY 0.00191 -0.00320 0.00000 0.00000 -0.00034 27 4ZZ -0.00734 0.01459 0.00000 0.00000 0.01262 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01360 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01405 0.00000 6 7 8 9 10 6 3S 0.41093 7 3PX 0.00000 0.03520 8 3PY 0.00000 0.00000 0.03592 9 3PZ -0.09126 0.00000 0.00000 0.03069 10 4XX -0.00954 0.00000 0.00000 0.00086 0.00064 11 4YY 0.00384 0.00000 0.00000 -0.00163 0.00021 12 4ZZ -0.02112 0.00000 0.00000 0.00753 -0.00026 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00755 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00759 0.00000 0.00000 16 2 O 1S 0.02285 0.00000 0.00000 -0.00173 0.00213 17 2S -0.07380 0.00000 0.00000 0.00404 -0.00397 18 2PX 0.00000 0.09959 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.10017 0.00000 0.00000 20 2PZ 0.04646 0.00000 0.00000 -0.06698 0.00625 21 3S -0.09051 0.00000 0.00000 -0.01470 -0.00062 22 3PX 0.00000 0.06094 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05922 0.00000 0.00000 24 3PZ 0.03967 0.00000 0.00000 -0.03518 0.00217 25 4XX -0.00150 0.00000 0.00000 0.00039 0.00021 26 4YY -0.00301 0.00000 0.00000 0.00020 0.00015 27 4ZZ 0.00713 0.00000 0.00000 0.00274 -0.00081 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00728 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00723 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00026 12 4ZZ -0.00069 0.00292 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00162 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00160 16 2 O 1S 0.00239 -0.00755 0.00000 0.00000 0.00000 17 2S -0.00498 0.01612 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02137 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02116 20 2PZ 0.00498 -0.01909 0.00000 0.00000 0.00000 21 3S -0.00328 0.01030 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01307 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01251 24 3PZ 0.00225 -0.00914 0.00000 0.00000 0.00000 25 4XX 0.00011 -0.00032 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00034 0.00113 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00156 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00153 16 17 18 19 20 16 2 O 1S 1.03979 17 2S -0.09504 0.27240 18 2PX 0.00000 0.00000 0.28181 19 2PY 0.00000 0.00000 0.00000 0.27936 20 2PZ -0.02399 0.03970 0.00000 0.00000 0.31520 21 3S -0.11956 0.29285 0.00000 0.00000 0.16091 22 3PX 0.00000 0.00000 0.17243 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16514 0.00000 24 3PZ -0.01561 0.02590 0.00000 0.00000 0.14794 25 4XX -0.00497 -0.00629 0.00000 0.00000 0.00015 26 4YY -0.00774 0.00015 0.00000 0.00000 0.00239 27 4ZZ -0.00595 -0.00180 0.00000 0.00000 -0.02298 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02060 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02017 0.00000 21 22 23 24 25 21 3S 0.36308 22 3PX 0.00000 0.10551 23 3PY 0.00000 0.00000 0.09762 24 3PZ 0.08121 0.00000 0.00000 0.07069 25 4XX -0.00596 0.00000 0.00000 -0.00027 0.00023 26 4YY 0.00146 0.00000 0.00000 0.00095 0.00009 27 4ZZ -0.01145 0.00000 0.00000 -0.01017 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01261 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01192 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00011 27 4ZZ -0.00022 0.00204 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00151 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07482 2 2S -0.03537 0.50804 3 2PX 0.00000 0.00000 0.63559 4 2PY 0.00000 0.00000 0.00000 0.28167 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52668 6 3S -0.04244 0.43317 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.21317 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07450 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08359 10 4XX -0.00053 -0.00802 0.00000 0.00000 0.00000 11 4YY -0.00069 -0.00369 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00871 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00002 0.00000 0.00000 -0.00175 17 2S -0.00004 -0.00062 0.00000 0.00000 0.03521 18 2PX 0.00000 0.00000 0.00870 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02999 0.00000 20 2PZ -0.00127 0.03452 0.00000 0.00000 0.12286 21 3S 0.00246 -0.04482 0.00000 0.00000 0.00564 22 3PX 0.00000 0.00000 -0.00096 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05310 0.00000 24 3PZ -0.00214 0.02433 0.00000 0.00000 0.04985 25 4XX 0.00001 -0.00059 0.00000 0.00000 -0.00044 26 4YY 0.00001 -0.00051 0.00000 0.00000 -0.00023 27 4ZZ -0.00144 0.01298 0.00000 0.00000 0.01038 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00795 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00702 0.00000 6 7 8 9 10 6 3S 0.82289 7 3PX 0.00000 0.27763 8 3PY 0.00000 0.00000 0.07309 9 3PZ 0.00000 0.00000 0.00000 0.05684 10 4XX -0.00400 0.00000 0.00000 0.00000 0.00097 11 4YY 0.00150 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03249 0.00000 0.00000 0.00000 -0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00249 0.00000 0.00000 -0.00023 0.00001 17 2S -0.04441 0.00000 0.00000 0.00175 -0.00063 18 2PX 0.00000 -0.00384 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03528 0.00000 0.00000 20 2PZ -0.01673 0.00000 0.00000 0.01664 -0.00106 21 3S -0.11136 0.00000 0.00000 -0.01948 -0.00108 22 3PX 0.00000 -0.03661 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06541 0.00000 0.00000 24 3PZ -0.04852 0.00000 0.00000 0.00545 -0.00219 25 4XX -0.00095 0.00000 0.00000 0.00006 0.00004 26 4YY -0.00115 0.00000 0.00000 0.00005 0.00001 27 4ZZ 0.00690 0.00000 0.00000 0.00235 -0.00028 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00384 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00314 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00056 12 4ZZ -0.00037 0.00625 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00290 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00318 16 2 O 1S 0.00000 -0.00119 0.00000 0.00000 0.00000 17 2S -0.00061 0.01292 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00915 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00877 20 2PZ -0.00092 0.01456 0.00000 0.00000 0.00000 21 3S -0.00131 0.01002 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00693 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00648 24 3PZ -0.00202 0.00813 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00012 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00020 0.00086 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00106 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 16 17 18 19 20 16 2 O 1S 2.07986 17 2S -0.04500 0.55463 18 2PX 0.00000 0.00000 0.79945 19 2PY 0.00000 0.00000 0.00000 0.55439 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62917 21 3S -0.03996 0.45116 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.25925 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16264 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14713 25 4XX -0.00041 -0.00431 0.00000 0.00000 0.00000 26 4YY -0.00050 -0.00111 0.00000 0.00000 0.00000 27 4ZZ -0.00037 -0.00358 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72583 22 3PX 0.00000 0.34465 23 3PY 0.00000 0.00000 0.18972 24 3PZ 0.00000 0.00000 0.00000 0.14001 25 4XX -0.00413 0.00000 0.00000 0.00000 0.00036 26 4YY 0.00015 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01819 0.00000 0.00000 0.00000 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00020 27 4ZZ -0.00011 0.00413 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00253 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00280 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 N 1S 1.99302 0.99643 0.99659 -0.00015 2 2S 0.91068 0.46592 0.44476 0.02115 3 2PX 0.86445 0.66383 0.20061 0.46322 4 2PY 0.44628 0.22969 0.21659 0.01311 5 2PZ 0.83178 0.41654 0.41524 0.00131 6 3S 0.96491 0.48143 0.48348 -0.00205 7 3PX 0.45418 0.33193 0.12225 0.20967 8 3PY 0.25142 0.12721 0.12421 0.00300 9 3PZ 0.14703 0.06805 0.07898 -0.01093 10 4XX -0.01693 -0.00184 -0.01509 0.01325 11 4YY -0.00754 -0.00667 -0.00086 -0.00581 12 4ZZ 0.00913 0.00115 0.00798 -0.00683 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02004 0.00985 0.01019 -0.00033 15 4YZ 0.01967 0.00971 0.00996 -0.00026 16 2 O 1S 1.99293 0.99643 0.99650 -0.00008 17 2S 0.95538 0.48280 0.47258 0.01022 18 2PX 1.07270 0.66837 0.40433 0.26404 19 2PY 0.79106 0.39213 0.39894 -0.00681 20 2PZ 0.94491 0.47133 0.47358 -0.00225 21 3S 0.95495 0.47307 0.48188 -0.00881 22 3PX 0.57326 0.31780 0.25546 0.06235 23 3PY 0.47735 0.23425 0.24310 -0.00884 24 3PZ 0.32005 0.15540 0.16465 -0.00925 25 4XX -0.01050 -0.00221 -0.00829 0.00608 26 4YY -0.00313 -0.00288 -0.00026 -0.00262 27 4ZZ 0.01333 0.00505 0.00828 -0.00322 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01537 0.00821 0.00716 0.00105 30 4YZ 0.01421 0.00701 0.00720 -0.00019 Condensed to atoms (all electrons): 1 2 1 N 6.609273 0.278857 2 O 0.278857 7.833013 Mulliken atomic charges: 1 1 N 0.111870 2 O -0.111870 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.111870 2 O -0.111870 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 N 0.933137 -0.234800 2 O -0.234800 0.536463 Mulliken atomic spin densities: 1 1 N 0.698337 2 O 0.301663 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.152953 2 O -0.152953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.152953 2 O -0.152953 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 41.0004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0886 Tot= 0.0886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5022 YY= -9.4410 ZZ= -11.1281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1451 YY= 0.9161 ZZ= -0.7710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5515 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8439 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9181 YYYY= -6.6675 ZZZZ= -29.6882 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4309 XXZZ= -6.5589 YYZZ= -5.7106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.557489930917D+01 E-N=-3.563024871673D+02 KE= 1.287531440549D+02 Symmetry A1 KE= 1.178715008442D+02 Symmetry A2 KE= 1.968674699949D-35 Symmetry B1 KE= 6.741781341882D+00 Symmetry B2 KE= 4.139861868852D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -19.29240 29.02662 2 (SG)--O -14.47855 21.95851 3 (SG)--O -1.24220 2.81435 4 (SG)--O -0.68705 2.87213 5 (PI)--O -0.53135 2.13445 6 (PI)--O -0.50491 2.07355 7 (SG)--O -0.48206 2.30445 8 (PI)--O -0.21562 2.56075 9 (PI)--V -0.10502 2.42403 10 (SG)--V 0.31491 2.29372 11 (PI)--V 0.62321 2.41206 12 (SG)--V 0.62357 2.61091 13 (PI)--V 0.63635 2.50737 14 (SG)--V 0.65994 2.68950 15 (SG)--V 0.79164 2.54268 16 (PI)--V 0.87990 3.19698 17 (PI)--V 0.88925 3.28268 18 (SG)--V 1.32498 2.61110 19 (DLTA)--V 1.47232 2.60539 20 (DLTA)--V 1.47448 2.60503 21 (PI)--V 1.50763 2.89522 22 (PI)--V 1.50770 2.90978 23 (DLTA)--V 1.91011 3.06232 24 (DLTA)--V 1.91236 3.06253 25 (SG)--V 2.37567 4.43281 26 (PI)--V 2.56196 3.82434 27 (PI)--V 2.56380 3.82639 28 (SG)--V 2.79697 5.17979 29 (SG)--V 3.27024 8.91750 30 (SG)--V 3.55477 9.90413 Orbital energies and kinetic energies (beta): 1 2 1 (SG)--O -19.28232 29.03833 2 (SG)--O -14.46342 21.97842 3 (SG)--O -1.22038 2.79346 4 (SG)--O -0.65017 2.83462 5 (PI)--O -0.49474 2.06631 6 (PI)--O -0.45793 2.04658 7 (SG)--O -0.45792 2.25061 8 (PI)--V -0.08865 2.38324 9 (PI)--V -0.04597 2.31187 10 (SG)--V 0.32973 2.21755 11 (SG)--V 0.63907 2.74797 12 (PI)--V 0.64602 2.53714 13 (SG)--V 0.67318 2.63592 14 (PI)--V 0.67547 2.58595 15 (SG)--V 0.79868 2.57670 16 (PI)--V 0.89404 3.29675 17 (PI)--V 0.91651 3.33166 18 (SG)--V 1.33614 2.62536 19 (DLTA)--V 1.50495 2.60384 20 (DLTA)--V 1.50498 2.60565 21 (PI)--V 1.51151 2.91305 22 (PI)--V 1.54243 2.91919 23 (DLTA)--V 1.94897 3.06599 24 (DLTA)--V 1.94906 3.06386 25 (SG)--V 2.39701 4.41618 26 (PI)--V 2.56964 3.82731 27 (PI)--V 2.60083 3.82856 28 (SG)--V 2.80802 5.18425 29 (SG)--V 3.29630 8.95439 30 (SG)--V 3.57240 9.90039 Total kinetic energy from orbitals= 1.287531440549D+02 Exact polarizability: 5.232 0.000 5.545 0.000 0.000 12.010 Approx polarizability: 6.321 0.000 7.807 0.000 0.000 23.411 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05600 18.09511 6.45679 6.03588 2 O(17) 0.05226 -31.67887 -11.30381 -10.56693 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.796238 -0.883837 -0.912401 2 Atom 1.715700 -0.923407 -0.792293 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9124 -35.189 -12.556 -11.738 0.0000 0.0000 1.0000 1 N(14) Bbb -0.8838 -34.088 -12.163 -11.370 0.0000 1.0000 0.0000 Bcc 1.7962 69.277 24.720 23.108 1.0000 0.0000 0.0000 Baa -0.9234 66.817 23.842 22.288 0.0000 1.0000 0.0000 2 O(17) Bbb -0.7923 57.330 20.457 19.123 0.0000 0.0000 1.0000 Bcc 1.7157 -124.147 -44.299 -41.411 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000009699 2 8 0.000000000 0.000000000 -0.000009699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009699 RMS 0.000005600 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000000( 1) 0.000000( 3) 0.000010( 5) 2 O 0.000000( 2) 0.000000( 4) -0.000010( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000009699 RMS 0.000005600 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5748993092 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 25.5748993092 hartrees. Initial guess read from the read-write file: of initial guess= 0.7525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 697216. SCF Done: E(UB+HF-LYP) = -129.888165547 A.U. after 8 cycles Convg = 0.5660D-08 -V/T = 2.0088 S**2 = 0.7525 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 7 NVA= 22 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 646885. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.51D-09 Conv= 1.00D-12. Inv2: IOpt= 1 Iter= 2 AM= 2.55D-21 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 7.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.29240 -14.47856 -1.24220 -0.68705 -0.53135 Alpha occ. eigenvalues -- -0.50491 -0.48206 -0.21562 Alpha virt. eigenvalues -- -0.10502 0.31491 0.62190 0.62485 0.63635 Alpha virt. eigenvalues -- 0.65997 0.79163 0.87991 0.88925 1.32498 Alpha virt. eigenvalues -- 1.47232 1.47448 1.50763 1.50770 1.91011 Alpha virt. eigenvalues -- 1.91236 2.37567 2.56196 2.56380 2.79697 Alpha virt. eigenvalues -- 3.27024 3.55477 Beta occ. eigenvalues -- -19.28232 -14.46342 -1.22038 -0.65017 -0.49474 Beta occ. eigenvalues -- -0.45845 -0.45740 Beta virt. eigenvalues -- -0.08865 -0.04597 0.32973 0.63902 0.64602 Beta virt. eigenvalues -- 0.67272 0.67598 0.79867 0.89404 0.91651 Beta virt. eigenvalues -- 1.33615 1.50495 1.50498 1.51151 1.54243 Beta virt. eigenvalues -- 1.94897 1.94906 2.39701 2.56964 2.60083 Beta virt. eigenvalues -- 2.80802 3.29630 3.57240 Condensed to atoms (all electrons): 1 2 1 N 6.609288 0.278843 2 O 0.278843 7.833026 Mulliken atomic charges: 1 1 N 0.111869 2 O -0.111869 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.111869 2 O -0.111869 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 N 0.933139 -0.234799 2 O -0.234799 0.536460 Mulliken atomic spin densities: 1 1 N 0.698339 2 O 0.301661 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.152985 2 O -0.152985 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.152985 2 O -0.152985 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 41.0004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0251 Y= 0.0000 Z= 0.0886 Tot= 0.0921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5023 YY= -9.4410 ZZ= -11.1281 XY= 0.0000 XZ= 0.0063 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1451 YY= 0.9161 ZZ= -0.7710 XY= 0.0000 XZ= 0.0063 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0225 YYY= 0.0000 ZZZ= 2.5515 XYY= -0.0074 XXY= 0.0000 XXZ= 0.8439 XZZ= -0.0182 YZZ= 0.0000 YYZ= 0.4638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9182 YYYY= -6.6675 ZZZZ= -29.6882 XXXY= 0.0000 XXXZ= 0.0070 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0094 ZZZY= 0.0000 XXYY= -2.4309 XXZZ= -6.5589 YYZZ= -5.7106 XXYZ= 0.0000 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 2.557489930917D+01 E-N=-3.563024686646D+02 KE= 1.287531335490D+02 Exact polarizability: 5.232 0.000 5.521 0.001 0.000 12.011 Approx polarizability: 6.321 0.000 7.807 0.005 0.000 23.411 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05602 18.10006 6.45855 6.03753 2 O(17) 0.05226 -31.68034 -11.30433 -10.56743 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.796225 -0.883835 -0.912390 2 Atom 1.715691 -0.923405 -0.792287 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.005087 0.000000 2 Atom 0.000000 -0.001468 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9124 -35.189 -12.556 -11.738 -0.0019 0.0000 1.0000 1 N(14) Bbb -0.8838 -34.088 -12.163 -11.370 0.0000 1.0000 0.0000 Bcc 1.7962 69.277 24.720 23.108 1.0000 0.0000 0.0019 Baa -0.9234 66.817 23.842 22.288 0.0000 1.0000 0.0000 2 O(17) Bbb -0.7923 57.329 20.457 19.123 0.0006 0.0000 1.0000 Bcc 1.7157 -124.146 -44.298 -41.411 1.0000 0.0000 -0.0006 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030037 0.000000000 0.000009296 2 8 -0.000030037 0.000000000 -0.000009296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030037 RMS 0.000018153 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5748993092 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 25.5748993092 hartrees. Initial guess read from the read-write file: of initial guess= 0.7525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 697216. SCF Done: E(UB+HF-LYP) = -129.888166105 A.U. after 9 cycles Convg = 0.2198D-08 -V/T = 2.0088 S**2 = 0.7525 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 7 NVA= 22 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 646885. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-09 Conv= 1.00D-12. Inv2: IOpt= 1 Iter= 2 AM= 2.73D-21 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 7.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.29240 -14.47856 -1.24220 -0.68705 -0.53135 Alpha occ. eigenvalues -- -0.50492 -0.48205 -0.21562 Alpha virt. eigenvalues -- -0.10502 0.31491 0.62321 0.62341 0.63646 Alpha virt. eigenvalues -- 0.65998 0.79163 0.87990 0.88926 1.32498 Alpha virt. eigenvalues -- 1.47232 1.47448 1.50763 1.50770 1.91011 Alpha virt. eigenvalues -- 1.91236 2.37567 2.56196 2.56380 2.79697 Alpha virt. eigenvalues -- 3.27024 3.55477 Beta occ. eigenvalues -- -19.28232 -14.46342 -1.22038 -0.65017 -0.49475 Beta occ. eigenvalues -- -0.45793 -0.45791 Beta virt. eigenvalues -- -0.08865 -0.04598 0.32973 0.63882 0.64623 Beta virt. eigenvalues -- 0.67322 0.67547 0.79867 0.89404 0.91651 Beta virt. eigenvalues -- 1.33614 1.50495 1.50498 1.51151 1.54243 Beta virt. eigenvalues -- 1.94897 1.94906 2.39701 2.56964 2.60083 Beta virt. eigenvalues -- 2.80802 3.29630 3.57240 Condensed to atoms (all electrons): 1 2 1 N 6.609286 0.278846 2 O 0.278846 7.833023 Mulliken atomic charges: 1 1 N 0.111868 2 O -0.111868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.111868 2 O -0.111868 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 N 0.933136 -0.234799 2 O -0.234799 0.536461 Mulliken atomic spin densities: 1 1 N 0.698338 2 O 0.301662 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.153003 2 O -0.153003 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.153003 2 O -0.153003 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 41.0004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0266 Z= 0.0886 Tot= 0.0926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5022 YY= -9.4410 ZZ= -11.1281 XY= 0.0000 XZ= 0.0000 YZ= 0.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1451 YY= 0.9161 ZZ= -0.7710 XY= 0.0000 XZ= 0.0000 YZ= 0.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0213 ZZZ= 2.5515 XYY= 0.0000 XXY= -0.0072 XXZ= 0.8439 XZZ= 0.0000 YZZ= -0.0195 YYZ= 0.4638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9181 YYYY= -6.6676 ZZZZ= -29.6882 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0065 ZZZX= 0.0000 ZZZY= 0.0104 XXYY= -2.4309 XXZZ= -6.5589 YYZZ= -5.7106 XXYZ= 0.0022 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.557489930917D+01 E-N=-3.563024696650D+02 KE= 1.287531321105D+02 Exact polarizability: 5.204 0.000 5.545 0.000 0.001 12.011 Approx polarizability: 6.321 0.000 7.807 0.000 0.009 23.411 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05601 18.09598 6.45710 6.03617 2 O(17) 0.05226 -31.67883 -11.30379 -10.56692 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.796238 -0.883838 -0.912401 2 Atom 1.715705 -0.923413 -0.792292 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000424 2 Atom 0.000000 0.000000 0.000237 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9124 -35.190 -12.556 -11.738 0.0000 -0.0149 0.9999 1 N(14) Bbb -0.8838 -34.087 -12.163 -11.370 0.0000 0.9999 0.0149 Bcc 1.7962 69.277 24.720 23.108 1.0000 0.0000 0.0000 Baa -0.9234 66.818 23.842 22.288 0.0000 1.0000 -0.0018 2 O(17) Bbb -0.7923 57.330 20.457 19.123 0.0000 0.0018 1.0000 Bcc 1.7157 -124.147 -44.299 -41.411 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000030065 0.000008923 2 8 0.000000000 -0.000030065 -0.000008923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030065 RMS 0.000018106 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5748993092 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 25.5748993092 hartrees. Initial guess read from the read-write file: of initial guess= 0.7525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 697216. SCF Done: E(UB+HF-LYP) = -129.888111734 A.U. after 10 cycles Convg = 0.2302D-08 -V/T = 2.0088 S**2 = 0.7525 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 7 NVA= 22 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 646885. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 7.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.29179 -14.47824 -1.24190 -0.68699 -0.53106 Alpha occ. eigenvalues -- -0.50468 -0.48113 -0.21504 Alpha virt. eigenvalues -- -0.10435 0.31633 0.62375 0.62464 0.63779 Alpha virt. eigenvalues -- 0.66275 0.78961 0.87928 0.88861 1.32547 Alpha virt. eigenvalues -- 1.47271 1.47487 1.50795 1.50803 1.91034 Alpha virt. eigenvalues -- 1.91260 2.37670 2.56229 2.56413 2.79646 Alpha virt. eigenvalues -- 3.27140 3.55458 Beta occ. eigenvalues -- -19.28179 -14.46302 -1.22013 -0.65025 -0.49457 Beta occ. eigenvalues -- -0.45784 -0.45681 Beta virt. eigenvalues -- -0.08793 -0.04518 0.33118 0.63926 0.64749 Beta virt. eigenvalues -- 0.67600 0.67698 0.79663 0.89336 0.91577 Beta virt. eigenvalues -- 1.33661 1.50534 1.50537 1.51186 1.54278 Beta virt. eigenvalues -- 1.94925 1.94934 2.39809 2.56998 2.60119 Beta virt. eigenvalues -- 2.80748 3.29753 3.57216 Condensed to atoms (all electrons): 1 2 1 N 6.604857 0.276449 2 O 0.276449 7.842244 Mulliken atomic charges: 1 1 N 0.118694 2 O -0.118694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.118694 2 O -0.118694 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 N 0.935468 -0.234311 2 O -0.234311 0.533154 Mulliken atomic spin densities: 1 1 N 0.701157 2 O 0.298843 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.162837 2 O -0.162837 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.162837 2 O -0.162837 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 40.9886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0310 Tot= 0.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4994 YY= -9.4390 ZZ= -11.1170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1476 YY= 0.9128 ZZ= -0.7652 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4554 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8223 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4426 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9115 YYYY= -6.6631 ZZZZ= -29.6415 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4291 XXZZ= -6.5522 YYZZ= -5.7049 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.557489930917D+01 E-N=-3.563095371425D+02 KE= 1.287548610036D+02 Exact polarizability: 5.233 0.000 5.546 0.000 0.000 11.992 Approx polarizability: 6.321 0.000 7.811 0.000 0.000 23.336 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05620 18.15966 6.47982 6.05741 2 O(17) 0.05187 -31.44228 -11.21939 -10.48802 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.804866 -0.887465 -0.917401 2 Atom 1.704452 -0.918821 -0.785630 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9174 -35.382 -12.625 -11.802 0.0000 0.0000 1.0000 1 N(14) Bbb -0.8875 -34.228 -12.213 -11.417 0.0000 1.0000 0.0000 Bcc 1.8049 69.610 24.838 23.219 1.0000 0.0000 0.0000 Baa -0.9188 66.485 23.724 22.177 0.0000 1.0000 0.0000 2 O(17) Bbb -0.7856 56.848 20.285 18.962 0.0000 0.0000 1.0000 Bcc 1.7045 -123.333 -44.008 -41.139 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000934802 2 8 0.000000000 0.000000000 0.000934802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934802 RMS 0.000539708 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5748993092 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 25.5748993092 hartrees. Initial guess read from the read-write file: of initial guess= 0.7525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 697216. SCF Done: E(UB+HF-LYP) = -129.888243569 A.U. after 10 cycles Convg = 0.2348D-08 -V/T = 2.0088 S**2 = 0.7525 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 7 NVA= 22 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 646885. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 7.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.29303 -14.47887 -1.24251 -0.68711 -0.53165 Alpha occ. eigenvalues -- -0.50514 -0.48299 -0.21620 Alpha virt. eigenvalues -- -0.10569 0.31347 0.62177 0.62337 0.63490 Alpha virt. eigenvalues -- 0.65716 0.79367 0.88051 0.88989 1.32449 Alpha virt. eigenvalues -- 1.47193 1.47409 1.50729 1.50735 1.90988 Alpha virt. eigenvalues -- 1.91212 2.37464 2.56164 2.56346 2.79749 Alpha virt. eigenvalues -- 3.26908 3.55495 Beta occ. eigenvalues -- -19.28286 -14.46382 -1.22064 -0.65010 -0.49492 Beta occ. eigenvalues -- -0.45902 -0.45804 Beta virt. eigenvalues -- -0.08937 -0.04677 0.32826 0.63887 0.64454 Beta virt. eigenvalues -- 0.67038 0.67395 0.80074 0.89472 0.91725 Beta virt. eigenvalues -- 1.33567 1.50455 1.50458 1.51117 1.54207 Beta virt. eigenvalues -- 1.94869 1.94877 2.39592 2.56930 2.60047 Beta virt. eigenvalues -- 2.80856 3.29507 3.57264 Condensed to atoms (all electrons): 1 2 1 N 6.613778 0.281185 2 O 0.281185 7.823852 Mulliken atomic charges: 1 1 N 0.105037 2 O -0.105037 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.105037 2 O -0.105037 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 N 0.930776 -0.235279 2 O -0.235279 0.539781 Mulliken atomic spin densities: 1 1 N 0.695497 2 O 0.304503 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.143074 2 O -0.143074 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.143074 2 O -0.143074 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 41.0124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1464 Tot= 0.1464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5051 YY= -9.4430 ZZ= -11.1395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 0.9195 ZZ= -0.7770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6478 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8655 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4850 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9248 YYYY= -6.6720 ZZZZ= -29.7356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4328 XXZZ= -6.5657 YYZZ= -5.7164 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.557489930917D+01 E-N=-3.562953633336D+02 KE= 1.287514018644D+02 Exact polarizability: 5.231 0.000 5.544 0.000 0.000 12.031 Approx polarizability: 6.321 0.000 7.803 0.000 0.000 23.485 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05580 18.02991 6.43352 6.01413 2 O(17) 0.05265 -31.91566 -11.38830 -10.64592 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.787602 -0.880220 -0.907382 2 Atom 1.726988 -0.927992 -0.798996 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9074 -34.996 -12.487 -11.673 0.0000 0.0000 1.0000 1 N(14) Bbb -0.8802 -33.948 -12.114 -11.324 0.0000 1.0000 0.0000 Bcc 1.7876 68.944 24.601 22.997 1.0000 0.0000 0.0000 Baa -0.9280 67.149 23.960 22.398 0.0000 1.0000 0.0000 2 O(17) Bbb -0.7990 57.815 20.630 19.285 0.0000 0.0000 1.0000 Bcc 1.7270 -124.964 -44.590 -41.683 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000919778 2 8 0.000000000 0.000000000 -0.000919778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919778 RMS 0.000531034 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.7083185982D-13 Isotropic polarizability= 7.60 Bohr**3. 1 2 3 1 0.523218D+01 2 0.000000D+00 0.554489D+01 3 0.000000D+00 0.000000D+00 0.120116D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 6.0677682547D-06 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 1 D= 9.5236420807D-06 Max difference in off-diagonal hyperpolarizabilities= 1.8829587250D-04 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.545716D+00 2 0.000000D+00 0.626986D+00 3 0.000000D+00 0.000000D+00 -0.102138D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0007 0.0005 18.1981 21.9546 1991.0277 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.2134146 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -4.1921282 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 SG Frequencies -- 1991.0277 Red. masses -- 14.8673 Frc consts -- 34.7246 IR Inten -- 31.4373 Raman Activ -- 11.9443 Depolar (P) -- 0.2962 Depolar (U) -- 0.4570 Atom AN X Y Z 1 7 0.00 0.00 0.75 2 8 0.00 0.00 -0.66 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 29.99799 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 35.79821 35.79821 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.41950 Rotational constant (GHZ): 50.414280 Zero-point vibrational energy 11909.0 (Joules/Mol) 2.84632 (Kcal/Mol) Vibrational temperatures: 2864.64 (Kelvin) Zero-point correction= 0.004536 (Hartree/Particle) Thermal correction to Energy= 0.006897 Thermal correction to Enthalpy= 0.007841 Thermal correction to Gibbs Free Energy= -0.015470 Sum of electronic and zero-point Energies= -129.883620 Sum of electronic and thermal Energies= -129.881259 Sum of electronic and thermal Enthalpies= -129.880315 Sum of electronic and thermal Free Energies= -129.903626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.328 4.980 49.062 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.129 Rotational 0.592 1.987 11.554 Vibrational 2.847 0.012 0.001 Q Log10(Q) Ln(Q) Total Bot 0.130467D+08 7.115499 16.384042 Total V=0 0.159170D+10 9.201862 21.188069 Vib (Bot) 0.819722D-02 -2.086333 -4.803960 Vib (V=0) 0.100007D+01 0.000029 0.000067 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.645793D+07 6.810093 15.680819 Rotational 0.123228D+03 2.090709 4.814035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000009699 2 8 0.000000000 0.000000000 -0.000009699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009699 RMS 0.000005600 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000000( 1) 0.000000( 3) 0.000010( 5) 2 O 0.000000( 2) 0.000000( 4) -0.000010( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000009699 RMS 0.000005600 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00014 Y1 0.00000 0.00009 Z1 0.00000 0.00000 1.12011 X2 -0.00014 0.00000 0.00000 0.00014 Y2 0.00000 -0.00009 0.00000 0.00000 0.00009 Z2 0.00000 0.00000 -1.12011 0.00000 0.00000 Z2 Z2 1.12011 Eigenvalues --- 2.23772 Angle between quadratic step and forces= 1.91 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.16781 0.00001 0.00000 0.00000 0.00000 -1.16781 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.02184 -0.00001 0.00000 0.00000 0.00000 1.02183 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-4.199325D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|UB3LYP|6-31G(d)|N1O1(2)|PCUSER|06-Jan-2011|0||# UB3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Nitric Oxide||0,2|N,0.,0.,-0.61 79793358|O,0.,0.,0.5407319188||Version=x86-Win32-G03RevB.04|HF=-129.88 81562|S2=0.752535|S2-1=0.|S2A=0.750004|RMSD=1.520e-009|RMSF=5.600e-006 |Dipole=0.,0.,0.0348761|DipoleDeriv=-0.015916,0.,0.,0.,-0.0159105,0.,0 .,0.,0.4906861,0.015916,0.,0.,0.,0.0159105,0.,0.,0.,-0.4906861|Polar=5 .2321773,0.,5.5448854,0.,0.,12.0115954|PolarDeriv=0.,0.,0.,-3.095979,0 .,0.,0.,0.,0.,0.,-2.9531452,0.,-0.2315852,0.,-0.4340138,0.,0.,-9.63860 42,0.,0.,0.,3.095979,0.,0.,0.,0.,0.,0.,2.9531452,0.,0.2315852,0.,0.434 0138,0.,0.,9.6386042|HyperPolar=0.,0.,0.,0.,0.5457164,0.,0.6269863,0., 0.,-10.2137732|PG=C*V [C*(N1O1)]|NImag=0||0.00013619,0.,0.00009357,0., 0.,1.12010622,-0.00013619,0.,0.,0.00013619,0.,-0.00009357,0.,0.,0.0000 9357,0.,0.,-1.12010622,0.,0.,1.12010622||0.,0.,-0.00000970,0.,0.,0.000 00970|||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Jan 06 12:02:03 2011.