Entering Gaussian System, Link 0=g03 Input=i0008.gjf Output=i0008.log Initial command: l1.exe .\gxx.inp i0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3012. 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 19-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; ------------- Nitrous Oxide ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.0727 O 0. 0. 1.11981 N 0. 0. -1.20708 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 -0.072701 2 8 0 0.000000 0.000000 1.119805 3 7 0 0.000000 0.000000 -1.207077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.192506 0.000000 3 N 1.134376 2.326882 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 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 -0.072701 2 8 0 0.000000 0.000000 1.119805 3 7 0 0.000000 0.000000 -1.207077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.4680193 12.4680193 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 -0.137384438905 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 -0.137384438905 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 -0.137384438905 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 -0.137384438905 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 2.116125596497 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 2.116125596497 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 2.116125596497 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 2.116125596497 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.000000000000 0.000000000000 -2.281044814234 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 N3 Shell 10 SP 3 bf 32 - 35 0.000000000000 0.000000000000 -2.281044814234 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 N3 Shell 11 SP 1 bf 36 - 39 0.000000000000 0.000000000000 -2.281044814234 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.000000000000 0.000000000000 -2.281044814234 0.8000000000D+00 0.1000000000D+01 There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.4436835590 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 24 3 9 9 NBsUse= 45 1.00D-06 NBFU= 24 3 9 9 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: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1061740. 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) = -184.660273753 A.U. after 13 cycles Convg = 0.2214D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 **** Warning!!: The largest alpha MO coefficient is 0.10139253D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966633. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 14.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25443 -14.57356 -14.44082 -1.24329 -1.08750 Alpha occ. eigenvalues -- -0.60419 -0.56169 -0.56169 -0.47780 -0.34223 Alpha occ. eigenvalues -- -0.34223 Alpha virt. eigenvalues -- -0.01917 -0.01917 0.12892 0.40951 0.58092 Alpha virt. eigenvalues -- 0.59221 0.59221 0.66969 0.71848 0.73924 Alpha virt. eigenvalues -- 0.73924 0.95073 0.95073 1.04518 1.30216 Alpha virt. eigenvalues -- 1.36736 1.36736 1.39061 1.39061 1.69466 Alpha virt. eigenvalues -- 1.69979 1.69979 2.00530 2.00530 2.09903 Alpha virt. eigenvalues -- 2.09903 2.46666 2.81900 2.91928 2.91928 Alpha virt. eigenvalues -- 3.00954 3.46794 3.91381 4.20231 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -19.25443 -14.57356 -14.44082 -1.24329 -1.08750 1 1 N 1S -0.00006 0.99271 -0.00480 -0.16699 0.07335 2 2S 0.00021 0.03482 -0.00004 0.35926 -0.16622 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00033 0.00029 0.00052 0.08901 0.37777 6 3S -0.00230 0.00531 -0.00358 0.20845 -0.05615 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00768 -0.00159 0.00245 -0.14887 -0.05065 10 4XX 0.00009 -0.00839 0.00030 -0.01863 0.00113 11 4YY 0.00009 -0.00839 0.00030 -0.01863 0.00113 12 4ZZ -0.00240 -0.00745 -0.00269 0.02514 0.00596 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 0.99277 -0.00004 0.00006 -0.14851 -0.11214 17 2S 0.02556 0.00022 0.00038 0.31372 0.24717 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00193 -0.00005 -0.00060 -0.16760 -0.09142 21 3S 0.01725 -0.00007 -0.00067 0.36980 0.28695 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00364 0.00012 -0.00048 -0.10565 -0.05096 25 4XX -0.00824 0.00016 0.00000 -0.01560 -0.00697 26 4YY -0.00824 0.00016 0.00000 -0.01560 -0.00697 27 4ZZ -0.00683 -0.00037 0.00096 0.02279 -0.00037 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 31 3 N 1S 0.00008 0.00462 0.99287 -0.06359 0.14600 32 2S 0.00065 0.00046 0.03497 0.13446 -0.31408 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00075 0.00001 0.00333 0.09929 -0.21238 36 3S -0.00506 -0.00278 0.00652 -0.07019 -0.28794 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00164 -0.00111 0.00146 -0.03941 -0.07683 40 4XX -0.00006 0.00018 -0.00828 -0.00466 0.01510 41 4YY -0.00006 0.00018 -0.00828 -0.00466 0.01510 42 4ZZ 0.00072 -0.00023 -0.00640 0.01554 -0.02004 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SG)--O (PI)--O (PI)--O (SG)--O (PI)--O EIGENVALUES -- -0.60419 -0.56169 -0.56169 -0.47780 -0.34223 1 1 N 1S 0.09489 0.00000 0.00000 0.05045 0.00000 2 2S -0.23783 0.00000 0.00000 -0.12403 0.00000 3 2PX 0.00000 0.00000 0.49958 0.00000 -0.12376 4 2PY 0.00000 0.49958 0.00000 0.00000 0.00000 5 2PZ -0.22828 0.00000 0.00000 0.24849 0.00000 6 3S -0.30602 0.00000 0.00000 -0.15963 0.00000 7 3PX 0.00000 0.00000 0.23905 0.00000 -0.05972 8 3PY 0.00000 0.23905 0.00000 0.00000 0.00000 9 3PZ 0.03745 0.00000 0.00000 0.04432 0.00000 10 4XX 0.00176 0.00000 0.00000 -0.00217 0.00000 11 4YY 0.00176 0.00000 0.00000 -0.00217 0.00000 12 4ZZ 0.02179 0.00000 0.00000 0.02682 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00282 0.00000 0.05850 15 4YZ 0.00000 0.00282 0.00000 0.00000 0.00000 16 2 O 1S -0.14113 0.00000 0.00000 0.01943 0.00000 17 2S 0.31635 0.00000 0.00000 -0.03935 0.00000 18 2PX 0.00000 0.00000 0.31924 0.00000 0.52315 19 2PY 0.00000 0.31924 0.00000 0.00000 0.00000 20 2PZ 0.41117 0.00000 0.00000 -0.17308 0.00000 21 3S 0.45799 0.00000 0.00000 -0.07239 0.00000 22 3PX 0.00000 0.00000 0.16555 0.00000 0.36832 23 3PY 0.00000 0.16555 0.00000 0.00000 0.00000 24 3PZ 0.20682 0.00000 0.00000 -0.09250 0.00000 25 4XX 0.00423 0.00000 0.00000 -0.00072 0.00000 26 4YY 0.00423 0.00000 0.00000 -0.00072 0.00000 27 4ZZ -0.04132 0.00000 0.00000 0.00250 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03200 0.00000 -0.01944 30 4YZ 0.00000 -0.03200 0.00000 0.00000 0.00000 31 3 N 1S -0.07263 0.00000 0.00000 -0.14551 0.00000 32 2S 0.15505 0.00000 0.00000 0.30190 0.00000 33 2PX 0.00000 0.00000 0.26521 0.00000 -0.40890 34 2PY 0.00000 0.26521 0.00000 0.00000 0.00000 35 2PZ -0.03634 0.00000 0.00000 -0.44159 0.00000 36 3S 0.30680 0.00000 0.00000 0.56631 0.00000 37 3PX 0.00000 0.00000 0.10901 0.00000 -0.26827 38 3PY 0.00000 0.10901 0.00000 0.00000 0.00000 39 3PZ 0.03099 0.00000 0.00000 -0.18138 0.00000 40 4XX -0.00334 0.00000 0.00000 0.00277 0.00000 41 4YY -0.00334 0.00000 0.00000 0.00277 0.00000 42 4ZZ -0.01496 0.00000 0.00000 -0.04851 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.03403 0.00000 -0.02399 45 4YZ 0.00000 0.03403 0.00000 0.00000 0.00000 11 12 13 14 15 (PI)--O (PI)--V (PI)--V (SG)--V (SG)--V EIGENVALUES -- -0.34223 -0.01917 -0.01917 0.12892 0.40951 1 1 N 1S 0.00000 0.00000 0.00000 -0.12555 0.07383 2 2S 0.00000 0.00000 0.00000 0.16844 -0.45647 3 2PX 0.00000 0.54616 0.00000 0.00000 0.00000 4 2PY -0.12376 0.00000 0.54616 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.17145 0.16964 6 3S 0.00000 0.00000 0.00000 1.78869 -2.57154 7 3PX 0.00000 0.51490 0.00000 0.00000 0.00000 8 3PY -0.05972 0.00000 0.51490 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.06189 5.21937 10 4XX 0.00000 0.00000 0.00000 0.00576 -0.04864 11 4YY 0.00000 0.00000 0.00000 0.00576 -0.04864 12 4ZZ 0.00000 0.00000 0.00000 -0.10397 -0.01343 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01193 0.00000 0.00000 0.00000 15 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0.00000 42 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 3 N 1S 2.07524 32 2S -0.03327 0.46626 33 2PX 0.00000 0.00000 0.47507 34 2PY 0.00000 0.00000 0.00000 0.47507 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50259 36 3S -0.04668 0.46493 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.14396 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.14396 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09490 40 4XX -0.00059 -0.00680 0.00000 0.00000 0.00000 41 4YY -0.00059 -0.00680 0.00000 0.00000 0.00000 42 4ZZ -0.00021 -0.01120 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 1.00549 37 3PX 0.00000 0.16771 38 3PY 0.00000 0.00000 0.16771 39 3PZ 0.00000 0.00000 0.00000 0.08264 40 4XX -0.00474 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00474 0.00000 0.00000 0.00000 0.00022 42 4ZZ -0.03676 0.00000 0.00000 0.00000 -0.00027 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ -0.00027 0.00652 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00347 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00347 Gross orbital populations: 1 1 1 N 1S 1.99201 2 2S 0.83082 3 2PX 0.79007 4 2PY 0.79007 5 2PZ 0.87191 6 3S 0.42455 7 3PX 0.38755 8 3PY 0.38755 9 3PZ -0.18325 10 4XX -0.02074 11 4YY -0.02074 12 4ZZ 0.02972 13 4XY 0.00000 14 4XZ 0.05131 15 4YZ 0.05131 16 2 O 1S 1.99272 17 2S 0.92570 18 2PX 1.03410 19 2PY 1.03410 20 2PZ 0.75177 21 3S 1.16404 22 3PX 0.60004 23 3PY 0.60004 24 3PZ 0.39060 25 4XX -0.01539 26 4YY -0.01539 27 4ZZ 0.01137 28 4XY 0.00000 29 4XZ 0.01267 30 4YZ 0.01267 31 3 N 1S 1.99294 32 2S 0.87641 33 2PX 0.71195 34 2PY 0.71195 35 2PZ 0.82460 36 3S 1.01225 37 3PX 0.39301 38 3PY 0.39301 39 3PZ 0.19203 40 4XX -0.01471 41 4YY -0.01471 42 4ZZ 0.00149 43 4XY 0.00000 44 4XZ 0.01931 45 4YZ 0.01931 Condensed to atoms (all electrons): 1 2 3 1 N 5.582919 0.394075 0.405134 2 O 0.394075 8.213936 -0.108985 3 N 0.405134 -0.108985 6.822698 Mulliken atomic charges: 1 1 N 0.617872 2 O -0.499025 3 N -0.118847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.617872 2 O -0.499025 3 N -0.118847 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.817497 2 O -0.499806 3 N -0.317692 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.817497 2 O -0.499806 3 N -0.317692 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 108.7540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0160 Tot= 0.0160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0225 YY= -15.0225 ZZ= -18.8817 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2864 YY= 1.2864 ZZ= -2.5728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.3557 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1137 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2164 YYYY= -11.2164 ZZZZ= -104.5377 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7388 XXZZ= -18.7601 YYZZ= -18.7601 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.044368355905D+01 E-N=-5.533002995422D+02 KE= 1.830061151322D+02 Symmetry A1 KE= 1.667241499268D+02 Symmetry A2 KE= 2.551921122244D-51 Symmetry B1 KE= 8.140982602695D+00 Symmetry B2 KE= 8.140982602695D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -19.25443 29.02998 2 (SG)--O -14.57356 21.95912 3 (SG)--O -14.44082 21.96476 4 (SG)--O -1.24329 2.66538 5 (SG)--O -1.08750 2.62253 6 (SG)--O -0.60419 2.88723 7 (PI)--O -0.56169 1.82283 8 (PI)--O -0.56169 1.82283 9 (SG)--O -0.47780 2.23309 10 (PI)--O -0.34223 2.24766 11 (PI)--O -0.34223 2.24766 12 (PI)--V -0.01917 2.57097 13 (PI)--V -0.01917 2.57097 14 (SG)--V 0.12892 3.23045 15 (SG)--V 0.40951 1.56770 16 (SG)--V 0.58092 2.60978 17 (PI)--V 0.59221 2.41543 18 (PI)--V 0.59221 2.41543 19 (SG)--V 0.66969 1.93774 20 (SG)--V 0.71848 2.88359 21 (PI)--V 0.73924 2.61535 22 (PI)--V 0.73924 2.61535 23 (PI)--V 0.95073 3.18716 24 (PI)--V 0.95073 3.18716 25 (SG)--V 1.04518 4.34320 26 (SG)--V 1.30216 2.50099 27 (DLTA)--V 1.36736 2.54519 28 (DLTA)--V 1.36736 2.54518 29 (PI)--V 1.39061 2.86623 30 (PI)--V 1.39061 2.86623 31 (SG)--V 1.69466 2.84849 32 (DLTA)--V 1.69979 2.80407 33 (DLTA)--V 1.69979 2.80407 34 (DLTA)--V 2.00530 3.18673 35 (DLTA)--V 2.00530 3.18673 36 (PI)--V 2.09903 3.47641 37 (PI)--V 2.09903 3.47641 38 (SG)--V 2.46666 4.48704 39 (SG)--V 2.81900 5.39989 40 (PI)--V 2.91928 4.40744 41 (PI)--V 2.91928 4.40744 42 (SG)--V 3.00954 6.87777 43 (SG)--V 3.46794 9.02874 44 (SG)--V 3.91381 10.30773 45 (SG)--V 4.20231 10.59599 Total kinetic energy from orbitals= 1.830061151322D+02 Exact polarizability: 7.533 0.000 7.533 0.000 0.000 27.974 Approx polarizability: 10.188 0.000 10.188 0.000 0.000 73.754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000109049 2 8 0.000000000 0.000000000 0.000000356 3 7 0.000000000 0.000000000 0.000108693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109049 RMS 0.000051323 ------------------------------------------------------------------------ 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( 4) -0.000109( 7) 2 O 0.000000( 2) 0.000000( 5) 0.000000( 8) 3 N 0.000000( 3) 0.000000( 6) 0.000109( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000109049 RMS 0.000051323 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.4436835590 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 60.4436835590 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1061693. SCF Done: E(RB+HF-LYP) = -184.660287204 A.U. after 8 cycles Convg = 0.2022D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 **** Warning!!: The largest alpha MO coefficient is 0.10139234D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 14.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25443 -14.57357 -14.44082 -1.24330 -1.08750 Alpha occ. eigenvalues -- -0.60420 -0.56170 -0.56170 -0.47780 -0.34224 Alpha occ. eigenvalues -- -0.34223 Alpha virt. eigenvalues -- -0.01918 -0.01918 0.12892 0.40950 0.58082 Alpha virt. eigenvalues -- 0.59221 0.59230 0.66969 0.71846 0.73924 Alpha virt. eigenvalues -- 0.73927 0.95073 0.95073 1.04518 1.30217 Alpha virt. eigenvalues -- 1.36736 1.36736 1.39061 1.39061 1.69466 Alpha virt. eigenvalues -- 1.69979 1.69979 2.00530 2.00530 2.09903 Alpha virt. eigenvalues -- 2.09903 2.46666 2.81900 2.91927 2.91927 Alpha virt. eigenvalues -- 3.00954 3.46794 3.91381 4.20230 Condensed to atoms (all electrons): 1 2 3 1 N 5.582959 0.394053 0.405115 2 O 0.394053 8.213960 -0.108990 3 N 0.405115 -0.108990 6.822723 Mulliken atomic charges: 1 1 N 0.617872 2 O -0.499024 3 N -0.118848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.617872 2 O -0.499024 3 N -0.118848 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.817516 2 O -0.499809 3 N -0.317707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.817516 2 O -0.499809 3 N -0.317707 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 108.7540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0362 Y= 0.0000 Z= -0.0160 Tot= 0.0396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0225 YY= -15.0225 ZZ= -18.8817 XY= 0.0000 XZ= 0.0098 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2864 YY= 1.2864 ZZ= -2.5728 XY= 0.0000 XZ= 0.0098 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0316 YYY= 0.0000 ZZZ= 5.3557 XYY= -0.0105 XXY= 0.0000 XXZ= 1.1137 XZZ= -0.0519 YZZ= 0.0000 YYZ= 1.1137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2164 YYYY= -11.2164 ZZZZ= -104.5377 XXXY= 0.0000 XXXZ= 0.0099 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0316 ZZZY= 0.0000 XXYY= -3.7388 XXZZ= -18.7601 YYZZ= -18.7601 XXYZ= 0.0000 YYXZ= 0.0033 ZZXY= 0.0000 N-N= 6.044368355905D+01 E-N=-5.533002779790D+02 KE= 1.830061034723D+02 Exact polarizability: 7.533 0.000 7.533 0.002 0.000 27.976 Approx polarizability: 10.188 0.000 10.188 0.016 0.000 73.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000560139 0.000000000 -0.000108016 2 8 0.000275806 0.000000000 0.000001304 3 7 0.000284333 0.000000000 0.000106712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560139 RMS 0.000234219 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.4436835590 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 60.4436835590 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1061693. SCF Done: E(RB+HF-LYP) = -184.660287204 A.U. after 8 cycles Convg = 0.2022D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 **** Warning!!: The largest alpha MO coefficient is 0.10139234D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 14.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25443 -14.57357 -14.44082 -1.24330 -1.08750 Alpha occ. eigenvalues -- -0.60420 -0.56170 -0.56170 -0.47780 -0.34224 Alpha occ. eigenvalues -- -0.34223 Alpha virt. eigenvalues -- -0.01918 -0.01918 0.12892 0.40950 0.58082 Alpha virt. eigenvalues -- 0.59221 0.59230 0.66969 0.71846 0.73924 Alpha virt. eigenvalues -- 0.73927 0.95073 0.95073 1.04518 1.30217 Alpha virt. eigenvalues -- 1.36736 1.36736 1.39061 1.39061 1.69466 Alpha virt. eigenvalues -- 1.69979 1.69979 2.00530 2.00530 2.09903 Alpha virt. eigenvalues -- 2.09903 2.46666 2.81900 2.91927 2.91927 Alpha virt. eigenvalues -- 3.00954 3.46794 3.91381 4.20230 Condensed to atoms (all electrons): 1 2 3 1 N 5.582959 0.394053 0.405115 2 O 0.394053 8.213960 -0.108990 3 N 0.405115 -0.108990 6.822723 Mulliken atomic charges: 1 1 N 0.617872 2 O -0.499024 3 N -0.118848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.617872 2 O -0.499024 3 N -0.118848 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.817516 2 O -0.499809 3 N -0.317707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.817516 2 O -0.499809 3 N -0.317707 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 108.7540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0362 Z= -0.0160 Tot= 0.0396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0225 YY= -15.0225 ZZ= -18.8817 XY= 0.0000 XZ= 0.0000 YZ= 0.0098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2864 YY= 1.2864 ZZ= -2.5728 XY= 0.0000 XZ= 0.0000 YZ= 0.0098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0316 ZZZ= 5.3557 XYY= 0.0000 XXY= -0.0105 XXZ= 1.1137 XZZ= 0.0000 YZZ= -0.0519 YYZ= 1.1137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2164 YYYY= -11.2164 ZZZZ= -104.5377 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0099 ZZZX= 0.0000 ZZZY= 0.0316 XXYY= -3.7388 XXZZ= -18.7601 YYZZ= -18.7601 XXYZ= 0.0033 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.044368355905D+01 E-N=-5.533002779790D+02 KE= 1.830061034723D+02 Exact polarizability: 7.533 0.000 7.533 0.000 0.002 27.976 Approx polarizability: 10.188 0.000 10.188 0.000 0.016 73.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000560139 -0.000108016 2 8 0.000000000 0.000275806 0.000001304 3 7 0.000000000 0.000284333 0.000106712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560139 RMS 0.000234219 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.4436835590 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 60.4436835590 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1061693. SCF Done: E(RB+HF-LYP) = -184.660335589 A.U. after 9 cycles Convg = 0.7811D-09 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 **** Warning!!: The largest alpha MO coefficient is 0.10157204D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. 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. 1 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= 3.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 14.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25398 -14.57252 -14.44045 -1.24299 -1.08681 Alpha occ. eigenvalues -- -0.60486 -0.56121 -0.56121 -0.47590 -0.34199 Alpha occ. eigenvalues -- -0.34199 Alpha virt. eigenvalues -- -0.01822 -0.01822 0.12899 0.41229 0.58226 Alpha virt. eigenvalues -- 0.59326 0.59326 0.66988 0.71796 0.74091 Alpha virt. eigenvalues -- 0.74091 0.94951 0.94951 1.04510 1.30380 Alpha virt. eigenvalues -- 1.36800 1.36801 1.39104 1.39104 1.69445 Alpha virt. eigenvalues -- 1.70005 1.70005 2.00569 2.00569 2.09952 Alpha virt. eigenvalues -- 2.09952 2.46804 2.81784 2.91972 2.91972 Alpha virt. eigenvalues -- 3.01099 3.46940 3.91310 4.20241 Condensed to atoms (all electrons): 1 2 3 1 N 5.590630 0.395307 0.396983 2 O 0.395307 8.221841 -0.108737 3 N 0.396983 -0.108737 6.820422 Mulliken atomic charges: 1 1 N 0.617080 2 O -0.508412 3 N -0.108668 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.617080 2 O -0.508412 3 N -0.108668 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.812319 2 O -0.510504 3 N -0.301815 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.812319 2 O -0.510504 3 N -0.301815 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 108.7227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1503 Tot= 0.1503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0185 YY= -15.0185 ZZ= -18.8475 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2763 YY= 1.2763 ZZ= -2.5526 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.9448 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0604 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0604 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2078 YYYY= -11.2078 ZZZZ= -104.3313 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7359 XXZZ= -18.7375 YYZZ= -18.7375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.044368355905D+01 E-N=-5.533134718927D+02 KE= 1.830085846994D+02 Exact polarizability: 7.535 0.000 7.535 0.000 0.000 27.910 Approx polarizability: 10.193 0.000 10.193 0.000 0.000 73.383 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.003613291 2 8 0.000000000 0.000000000 0.002298260 3 7 0.000000000 0.000000000 0.001315032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613291 RMS 0.001493214 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.4436835590 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 60.4436835590 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1061693. SCF Done: E(RB+HF-LYP) = -184.660311823 A.U. after 9 cycles Convg = 0.7605D-09 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 **** Warning!!: The largest alpha MO coefficient is 0.10121335D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966392. 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. 1 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= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 14.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25490 -14.57460 -14.44120 -1.24362 -1.08819 Alpha occ. eigenvalues -- -0.60355 -0.56219 -0.56219 -0.47969 -0.34250 Alpha occ. eigenvalues -- -0.34250 Alpha virt. eigenvalues -- -0.02013 -0.02013 0.12884 0.40665 0.57960 Alpha virt. eigenvalues -- 0.59113 0.59113 0.66937 0.71917 0.73756 Alpha virt. eigenvalues -- 0.73756 0.95196 0.95196 1.04526 1.30052 Alpha virt. eigenvalues -- 1.36670 1.36670 1.39017 1.39017 1.69488 Alpha virt. eigenvalues -- 1.69951 1.69951 2.00490 2.00491 2.09853 Alpha virt. eigenvalues -- 2.09853 2.46527 2.82014 2.91882 2.91882 Alpha virt. eigenvalues -- 3.00810 3.46648 3.91451 4.20220 Condensed to atoms (all electrons): 1 2 3 1 N 5.575383 0.392791 0.413206 2 O 0.392791 8.206059 -0.109243 3 N 0.413206 -0.109243 6.825050 Mulliken atomic charges: 1 1 N 0.618620 2 O -0.489607 3 N -0.129013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.618620 2 O -0.489607 3 N -0.129013 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.822646 2 O -0.489049 3 N -0.333597 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.822646 2 O -0.489049 3 N -0.333597 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 108.7859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1185 Tot= 0.1185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0266 YY= -15.0266 ZZ= -18.9165 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2966 YY= 1.2966 ZZ= -2.5933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7679 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1672 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1672 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2251 YYYY= -11.2251 ZZZZ= -104.7482 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7417 XXZZ= -18.7831 YYZZ= -18.7831 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.044368355905D+01 E-N=-5.532869952439D+02 KE= 1.830035803917D+02 Exact polarizability: 7.532 0.000 7.532 0.000 0.000 28.042 Approx polarizability: 10.183 0.000 10.183 0.000 0.000 74.122 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.003415361 2 8 0.000000000 0.000000000 -0.002265505 3 7 0.000000000 0.000000000 -0.001149856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415361 RMS 0.001418895 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= 8.2236463560D-13 Isotropic polarizability= 14.35 Bohr**3. 1 2 3 1 0.753336D+01 2 0.000000D+00 0.753336D+01 3 0.000000D+00 0.000000D+00 0.279766D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.0764331185D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 2.6607987666D-04 Max difference in off-diagonal hyperpolarizabilities= 9.6476824524D-05 ZXX 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 0.891024D+00 2 0.000000D+00 0.891024D+00 3 0.000000D+00 0.000000D+00 -0.349909D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0015 0.0006 10.1701 10.1701 604.5526 Low frequencies --- 604.5526 1343.7582 2371.7591 Diagonal vibrational polarizability: 0.6621180 0.6621180 2.2228882 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -4.9486376 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 PI PI SG Frequencies -- 604.5526 604.5526 1343.7582 Red. masses -- 14.2542 14.2542 15.1012 Frc consts -- 3.0695 3.0695 16.0658 IR Inten -- 8.9923 8.9923 49.8375 Raman Activ -- 0.4127 0.4127 14.1302 Depolar (P) -- 0.7500 0.7500 0.2644 Depolar (U) -- 0.8571 0.8571 0.4183 Atom AN X Y Z X Y Z X Y Z 1 7 0.66 0.51 0.00 -0.51 0.66 0.00 0.00 0.00 -0.21 2 8 -0.28 -0.22 0.00 0.22 -0.28 0.00 0.00 0.00 0.74 3 7 -0.34 -0.26 0.00 0.26 -0.34 0.00 0.00 0.00 -0.64 4 SG Frequencies -- 2371.7591 Red. masses -- 14.0953 Frc consts -- 46.7161 IR Inten -- 309.3912 Raman Activ -- 8.1903 Depolar (P) -- 0.2418 Depolar (U) -- 0.3894 Atom AN X Y Z 1 7 0.00 0.00 0.80 2 8 0.00 0.00 -0.22 3 7 0.00 0.00 -0.56 ------------------- - 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 Atom 3 has atomic number 7 and mass 14.00307 Molecular mass: 44.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 144.74963 144.74963 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) 0.59837 Rotational constant (GHZ): 12.468019 Zero-point vibrational energy 29455.8 (Joules/Mol) 7.04010 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 869.82 869.82 1933.37 3412.43 (Kelvin) Zero-point correction= 0.011219 (Hartree/Particle) Thermal correction to Energy= 0.013904 Thermal correction to Enthalpy= 0.014848 Thermal correction to Gibbs Free Energy= -0.010100 Sum of electronic and zero-point Energies= -184.649055 Sum of electronic and thermal Energies= -184.646370 Sum of electronic and thermal Enthalpies= -184.645426 Sum of electronic and thermal Free Energies= -184.670374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.725 7.143 52.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.271 Rotational 0.592 1.987 14.330 Vibrational 7.244 2.175 0.907 Vibration 1 0.963 1.022 0.442 Vibration 2 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.442228D+05 4.645646 10.696995 Total V=0 0.639838D+10 9.806070 22.579311 Vib (Bot) 0.773626D-05 -5.111469 -11.769592 Vib (Bot) 1 0.245835D+00 -0.609356 -1.403095 Vib (Bot) 2 0.245835D+00 -0.609356 -1.403095 Vib (V=0) 0.111932D+01 0.048955 0.112724 Vib (V=0) 1 0.105717D+01 0.024144 0.055592 Vib (V=0) 2 0.105717D+01 0.024144 0.055592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114723D+08 7.059650 16.255445 Rotational 0.498270D+03 2.697465 6.211143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000109049 2 8 0.000000000 0.000000000 0.000000356 3 7 0.000000000 0.000000000 0.000108693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109049 RMS 0.000051323 ------------------------------------------------------------------------ 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( 4) -0.000109( 7) 2 O 0.000000( 2) 0.000000( 5) 0.000000( 8) 3 N 0.000000( 3) 0.000000( 6) 0.000109( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000109049 RMS 0.000051323 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 0.13169 Y1 0.00000 0.13169 Z1 0.00000 0.00000 1.94708 X2 -0.06420 0.00000 0.00000 0.03132 Y2 0.00000 -0.06420 0.00000 0.00000 0.03132 Z2 0.00000 0.00000 -0.74446 0.00000 0.00000 X3 -0.06749 0.00000 0.00000 0.03287 0.00000 Y3 0.00000 -0.06749 0.00000 0.00000 0.03287 Z3 0.00000 0.00000 -1.20263 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 0.81717 X3 0.00000 0.03462 Y3 0.00000 0.00000 0.03462 Z3 -0.07272 0.00000 0.00000 1.27534 Eigenvalues --- 0.19746 0.19746 1.03451 3.00385 Angle between quadratic step and forces= 25.29 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 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 -0.13738 -0.00011 0.00000 -0.00003 -0.00003 -0.13742 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 2.11613 0.00000 0.00000 -0.00002 -0.00002 2.11610 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.28104 0.00011 0.00000 0.00005 0.00005 -2.28099 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-4.658188D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|N2O1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Nitrous Oxide||0,1|N,0.,0.,-0.07270 07138|O,0.,0.,1.1198054356|N,0.,0.,-1.2070769268||Version=x86-Win32-G0 3RevB.04|State=1-SG|HF=-184.6602738|RMSD=2.214e-009|RMSF=5.132e-005|Di pole=0.,0.,-0.0063092|DipoleDeriv=0.2964358,0.,0.,0.,0.2964358,0.,0.,0 .,1.85962,-0.1459644,0.,0.,0.,-0.1459644,0.,0.,0.,-1.2074879,-0.150471 4,0.,0.,0.,-0.1504714,0.,0.,0.,-0.6521321|Polar=7.5333642,0.,7.5333642 ,0.,0.,27.976594|PolarDeriv=0.,0.,0.,1.2737898,0.,0.,0.,0.,0.,0.,1.273 7898,0.,0.5786432,0.,0.5786432,0.,0.,5.6495568,0.,0.,0.,4.0280978,0.,0 .,0.,0.,0.,0.,4.0280978,0.,0.529386,0.,0.529386,0.,0.,8.9740291,0.,0., 0.,-5.3018876,0.,0.,0.,0.,0.,0.,-5.3018876,0.,-1.1080291,0.,-1.1080291 ,0.,0.,-14.6235859|HyperPolar=0.,0.,0.,0.,0.8910244,0.,0.8910244,0.,0. ,-34.9909108|PG=C*V [C*(N1N1O1)]|NImag=0||0.13168996,0.,0.13168996,0., 0.,1.94708476,-0.06419652,0.,0.,0.03132396,0.,-0.06419652,0.,0.,0.0313 2396,0.,0.,-0.74445766,0.,0.,0.81717300,-0.06749344,0.,0.,0.03287255,0 .,0.,0.03462089,0.,-0.06749344,0.,0.,0.03287255,0.,0.,0.03462089,0.,0. ,-1.20262710,0.,0.,-0.07271534,0.,0.,1.27534244||0.,0.,0.00010905,0.,0 .,-0.00000036,0.,0.,-0.00010869|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:20:07 2010.