Entering Gaussian System, Link 0=g03 Input=i0001.gjf Output=i0001.log Initial command: l1.exe .\gxx.inp i0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 952. 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; ---------------- Hydrogen Cyanide ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.50207 N 0. 0. 0.65499 H 0. 0. -1.57253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502069 2 7 0 0.000000 0.000000 0.654993 3 1 0 0.000000 0.000000 -1.572533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.157062 0.000000 3 H 1.070463 2.227526 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] 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 6 0 0.000000 0.000000 -0.502069 2 7 0 0.000000 0.000000 0.654993 3 1 0 0.000000 0.000000 -1.572533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1986080 44.1986080 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 -0.948773683994 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 -0.948773683994 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 -0.948773683994 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 -0.948773683994 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 1.237756942688 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 1.237756942688 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 1.237756942688 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 1.237756942688 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.971656494856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.971656494856 0.1612777588D+00 0.1000000000D+01 There are 18 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. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8375156879 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 18 2 6 6 NBsUse= 32 1.00D-06 NBFU= 18 2 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (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= 631654. 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) = -93.4226170498 A.U. after 11 cycles Convg = 0.6183D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 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= 570084. 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. 5 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. Isotropic polarizability for W= 0.000000 11.77 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) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36053 -10.24681 -0.91977 -0.60875 -0.38047 Alpha occ. eigenvalues -- -0.35915 -0.35915 Alpha virt. eigenvalues -- 0.02047 0.02047 0.08097 0.27770 0.51960 Alpha virt. eigenvalues -- 0.51960 0.63617 0.68983 0.77120 0.77120 Alpha virt. eigenvalues -- 0.81033 1.09218 1.43883 1.50627 1.50627 Alpha virt. eigenvalues -- 1.52880 1.52880 1.94931 1.94931 2.55167 Alpha virt. eigenvalues -- 2.55167 2.59934 2.97311 3.84773 4.09207 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -14.36053 -10.24681 -0.91977 -0.60875 -0.38047 1 1 C 1S 0.00007 0.99246 -0.15264 0.12718 0.06939 2 2S 0.00013 0.04931 0.28859 -0.26391 -0.15284 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 -0.00078 0.00005 0.20924 0.35039 -0.24150 6 3S -0.00166 -0.00459 0.09272 -0.26504 -0.10428 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 -0.00158 0.00457 -0.09090 0.09473 0.02086 10 4XX 0.00008 -0.01056 -0.01919 0.00924 0.00354 11 4YY 0.00008 -0.01056 -0.01919 0.00924 0.00354 12 4ZZ -0.00141 -0.00867 0.01768 -0.02286 0.02229 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 N 1S 0.99280 -0.00061 -0.18410 -0.06968 -0.11684 17 2S 0.03456 -0.00001 0.36937 0.15437 0.24730 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 -0.00220 0.00019 -0.20203 -0.01622 0.51020 21 3S 0.00553 -0.00423 0.39888 0.15536 0.45812 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 -0.00079 0.00209 -0.07478 0.00755 0.26651 25 4XX -0.00829 0.00001 -0.01729 -0.00521 0.00367 26 4YY -0.00829 0.00001 -0.01729 -0.00521 0.00367 27 4ZZ -0.00702 0.00006 0.00938 0.00112 -0.04728 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 H 1S 0.00027 -0.00072 0.03153 -0.30319 0.08402 32 2S -0.00068 0.00389 -0.04958 -0.16088 0.13903 6 7 8 9 10 (PI)--O (PI)--O (PI)--V (PI)--V (SG)--V EIGENVALUES -- -0.35915 -0.35915 0.02047 0.02047 0.08097 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.11985 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16301 3 2PX 0.41535 0.00000 0.43943 0.00000 0.00000 4 2PY 0.00000 0.41535 0.00000 0.43943 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27313 6 3S 0.00000 0.00000 0.00000 0.00000 -1.61575 7 3PX 0.23811 0.00000 0.66350 0.00000 0.00000 8 3PY 0.00000 0.23811 0.00000 0.66350 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75492 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00232 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00232 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02174 0.00000 -0.04284 0.00000 0.00000 15 4YZ 0.00000 0.02174 0.00000 -0.04284 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03122 17 2S 0.00000 0.00000 0.00000 0.00000 0.13045 18 2PX 0.45865 0.00000 -0.46881 0.00000 0.00000 19 2PY 0.00000 0.45865 0.00000 -0.46881 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18423 21 3S 0.00000 0.00000 0.00000 0.00000 -0.08196 22 3PX 0.25196 0.00000 -0.59648 0.00000 0.00000 23 3PY 0.00000 0.25196 0.00000 -0.59648 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12960 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00501 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00501 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01767 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03411 0.00000 -0.00487 0.00000 0.00000 30 4YZ 0.00000 -0.03411 0.00000 -0.00487 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.18381 32 2S 0.00000 0.00000 0.00000 0.00000 1.95073 11 12 13 14 15 (SG)--V (PI)--V (PI)--V (SG)--V (SG)--V EIGENVALUES -- 0.27770 0.51960 0.51960 0.63617 0.68983 1 1 C 1S 0.01772 0.00000 0.00000 0.03951 0.04879 2 2S 0.25527 0.00000 0.00000 0.61964 -0.29724 3 2PX 0.00000 0.00000 -0.99879 0.00000 0.00000 4 2PY 0.00000 -0.99879 0.00000 0.00000 0.00000 5 2PZ -0.15266 0.00000 0.00000 0.18215 -0.76288 6 3S -2.80078 0.00000 0.00000 0.99557 -0.37577 7 3PX 0.00000 0.00000 1.11853 0.00000 0.00000 8 3PY 0.00000 1.11853 0.00000 0.00000 0.00000 9 3PZ -3.65436 0.00000 0.00000 1.44250 2.37486 10 4XX 0.00242 0.00000 0.00000 -0.01721 -0.05771 11 4YY 0.00242 0.00000 0.00000 -0.01721 -0.05771 12 4ZZ 0.05162 0.00000 0.00000 0.20989 0.15166 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02699 0.00000 0.00000 15 4YZ 0.00000 -0.02699 0.00000 0.00000 0.00000 16 2 N 1S -0.12338 0.00000 0.00000 0.05751 -0.03259 17 2S 0.11505 0.00000 0.00000 -0.26071 -0.17538 18 2PX 0.00000 0.00000 -0.15534 0.00000 0.00000 19 2PY 0.00000 -0.15534 0.00000 0.00000 0.00000 20 2PZ -0.08912 0.00000 0.00000 -0.56168 -0.13730 21 3S 4.21787 0.00000 0.00000 -1.60073 -0.78695 22 3PX 0.00000 0.00000 0.01073 0.00000 0.00000 23 3PY 0.00000 0.01073 0.00000 0.00000 0.00000 24 3PZ -1.75522 0.00000 0.00000 1.87534 -0.31900 25 4XX -0.05630 0.00000 0.00000 -0.05033 0.02022 26 4YY -0.05630 0.00000 0.00000 -0.05033 0.02022 27 4ZZ 0.01897 0.00000 0.00000 -0.11344 -0.21964 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07990 0.00000 0.00000 30 4YZ 0.00000 0.07990 0.00000 0.00000 0.00000 31 3 H 1S 0.31601 0.00000 0.00000 0.41368 0.48850 32 2S -2.17915 0.00000 0.00000 0.30432 1.13648 16 17 18 19 20 (PI)--V (PI)--V (SG)--V (SG)--V (SG)--V EIGENVALUES -- 0.77120 0.77120 0.81033 1.09218 1.43883 1 1 C 1S 0.00000 0.00000 -0.04247 -0.03125 -0.03445 2 2S 0.00000 0.00000 1.49677 0.06072 -0.10810 3 2PX 0.27098 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.27098 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.37405 0.73134 0.16396 6 3S 0.00000 0.00000 -2.33247 0.56227 -4.92906 7 3PX -0.74090 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.74090 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 2.24775 1.00571 -5.67920 10 4XX 0.00000 0.00000 0.13813 0.03630 0.15910 11 4YY 0.00000 0.00000 0.13813 0.03630 0.15910 12 4ZZ 0.00000 0.00000 -0.01576 -0.08691 -0.29801 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.07248 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.07248 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03370 0.05372 -0.09236 17 2S 0.00000 0.00000 0.02549 -0.28130 -1.89822 18 2PX -0.95234 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.95234 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.32151 0.69530 0.02263 21 3S 0.00000 0.00000 -1.14153 -1.07809 9.21917 22 3PX 1.35391 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.35391 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07794 -0.00016 -3.14076 25 4XX 0.00000 0.00000 -0.00038 -0.06375 -0.17749 26 4YY 0.00000 0.00000 -0.00038 -0.06375 -0.17749 27 4ZZ 0.00000 0.00000 0.10557 0.17921 -0.28003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01093 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.01093 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 -0.30000 1.08888 -0.27679 32 2S 0.00000 0.00000 2.45081 -0.17651 -2.05682 21 22 23 24 25 (DLTA)-- (DLTA)-- (PI)--V (PI)--V (DLTA)-- EIGENVALUES -- 1.50627 1.50627 1.52880 1.52880 1.94931 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.22872 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.22872 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.61741 0.00000 0.00000 0.00000 -0.62092 11 4YY -0.61741 0.00000 0.00000 0.00000 0.62092 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.71292 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.66287 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.66287 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.23765 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.23765 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.01441 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01441 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.52290 0.00000 0.00000 0.00000 0.70236 26 4YY -0.52290 0.00000 0.00000 0.00000 -0.70236 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.60379 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.54222 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.54222 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (DLTA)-- (PI)--V (PI)--V (SG)--V (SG)--V EIGENVALUES -- 1.94931 2.55167 2.55167 2.59934 2.97311 1 1 C 1S 0.00000 0.00000 0.00000 -0.16652 0.01867 2 2S 0.00000 0.00000 0.00000 -0.30499 -1.52009 3 2PX 0.00000 0.32605 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.32605 0.00000 0.00000 5 2PZ 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0.00000 0.00000 16 2 N 1S 0.02388 0.00000 0.00000 0.01226 0.00513 17 2S -0.06502 0.00000 0.00000 -0.02769 -0.00957 18 2PX 0.00000 0.21842 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21842 0.00000 0.00000 20 2PZ -0.13526 0.00000 0.00000 0.05495 0.01106 21 3S -0.10390 0.00000 0.00000 -0.02402 -0.00911 22 3PX 0.00000 0.11999 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.11999 0.00000 0.00000 24 3PZ -0.07347 0.00000 0.00000 0.02617 0.00485 25 4XX -0.00118 0.00000 0.00000 0.00233 0.00059 26 4YY -0.00118 0.00000 0.00000 0.00233 0.00059 27 4ZZ 0.01103 0.00000 0.00000 -0.00344 -0.00068 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01624 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01624 0.00000 0.00000 31 3 H 1S 0.14904 0.00000 0.00000 -0.05968 -0.00620 32 2S 0.04706 0.00000 0.00000 -0.01563 -0.00017 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00076 0.00282 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00095 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 16 2 N 1S 0.00513 -0.01131 0.00000 0.00000 0.00000 17 2S -0.00957 0.01693 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01994 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01994 20 2PZ 0.01106 0.01635 0.00000 0.00000 0.00000 21 3S -0.00911 0.02748 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01096 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01096 24 3PZ 0.00485 0.00886 0.00000 0.00000 0.00000 25 4XX 0.00059 -0.00019 0.00000 0.00000 0.00000 26 4YY 0.00059 -0.00019 0.00000 0.00000 0.00000 27 4ZZ -0.00068 -0.00181 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 -0.00148 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00148 31 3 H 1S -0.00620 0.01874 0.00000 0.00000 0.00000 32 2S -0.00017 0.01174 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.07611 17 2S -0.14667 0.44522 18 2PX 0.00000 0.00000 0.42072 19 2PY 0.00000 0.00000 0.00000 0.42072 20 2PZ -0.04695 0.09794 0.00000 0.00000 0.60277 21 3S -0.26459 0.56959 0.00000 0.00000 0.30123 22 3PX 0.00000 0.00000 0.23113 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.23113 0.00000 24 3PZ -0.03736 0.07885 0.00000 0.00000 0.30193 25 4XX -0.01023 -0.01314 0.00000 0.00000 0.01093 26 4YY -0.01023 -0.01314 0.00000 0.00000 0.01093 27 4ZZ -0.00651 -0.01659 0.00000 0.00000 -0.05204 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03129 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03129 0.00000 31 3 H 1S 0.01155 -0.02874 0.00000 0.00000 0.08283 32 2S 0.00683 -0.01758 0.00000 0.00000 0.16712 21 22 23 24 25 21 3S 0.78632 22 3PX 0.00000 0.12697 23 3PY 0.00000 0.00000 0.12697 24 3PZ 0.18685 0.00000 0.00000 0.15337 25 4XX -0.01214 0.00000 0.00000 0.00447 0.00082 26 4YY -0.01214 0.00000 0.00000 0.00447 0.00082 27 4ZZ -0.03557 0.00000 0.00000 -0.02658 -0.00057 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01719 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01719 0.00000 0.00000 31 3 H 1S 0.00793 0.00000 0.00000 0.03548 0.00268 32 2S 0.03780 0.00000 0.00000 0.07911 0.00442 26 27 28 29 30 26 4YY 0.00082 27 4ZZ -0.00057 0.00475 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00233 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233 31 3 H 1S 0.00268 -0.00804 0.00000 0.00000 0.00000 32 2S 0.00442 -0.01443 0.00000 0.00000 0.00000 31 32 31 3 H 1S 0.19995 32 2S 0.11778 0.09537 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05853 2 2S -0.01721 0.35744 3 2PX 0.00000 0.00000 0.34504 4 2PY 0.00000 0.00000 0.00000 0.34504 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44975 6 3S -0.02198 0.18262 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11270 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11270 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01041 10 4XX -0.00097 -0.01284 0.00000 0.00000 0.00000 11 4YY -0.00097 -0.01284 0.00000 0.00000 0.00000 12 4ZZ -0.00200 0.01037 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 N 1S 0.00000 -0.00113 0.00000 0.00000 -0.00469 17 2S -0.00092 0.01390 0.00000 0.00000 0.05049 18 2PX 0.00000 0.00000 0.05466 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05466 0.00000 20 2PZ -0.00643 0.07761 0.00000 0.00000 0.11882 21 3S -0.00222 0.00335 0.00000 0.00000 0.01712 22 3PX 0.00000 0.00000 0.06530 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06530 0.00000 24 3PZ -0.01038 0.07828 0.00000 0.00000 0.02430 25 4XX 0.00002 -0.00133 0.00000 0.00000 -0.00272 26 4YY 0.00002 -0.00133 0.00000 0.00000 -0.00272 27 4ZZ -0.00111 0.00863 0.00000 0.00000 0.01280 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00818 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00818 0.00000 31 3 H 1S -0.00273 0.04363 0.00000 0.00000 0.09157 32 2S 0.00012 0.00688 0.00000 0.00000 0.05338 6 7 8 9 10 6 3S 0.17948 7 3PX 0.00000 0.11339 8 3PY 0.00000 0.00000 0.11339 9 3PZ 0.00000 0.00000 0.00000 0.03539 10 4XX -0.00573 0.00000 0.00000 0.00000 0.00116 11 4YY -0.00573 0.00000 0.00000 0.00000 0.00039 12 4ZZ 0.00682 0.00000 0.00000 0.00000 -0.00025 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 N 1S 0.00159 0.00000 0.00000 0.00143 0.00001 17 2S -0.02378 0.00000 0.00000 -0.01473 -0.00097 18 2PX 0.00000 0.04822 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04822 0.00000 0.00000 20 2PZ 0.02682 0.00000 0.00000 -0.00419 -0.00150 21 3S -0.06566 0.00000 0.00000 -0.01519 -0.00274 22 3PX 0.00000 0.07533 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07533 0.00000 0.00000 24 3PZ 0.04143 0.00000 0.00000 0.00167 -0.00232 25 4XX -0.00038 0.00000 0.00000 0.00112 0.00009 26 4YY -0.00038 0.00000 0.00000 0.00112 0.00003 27 4ZZ 0.00457 0.00000 0.00000 -0.00142 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00285 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00285 0.00000 0.00000 31 3 H 1S 0.05736 0.00000 0.00000 0.03081 -0.00077 32 2S 0.03357 0.00000 0.00000 0.00906 -0.00006 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00025 0.00282 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00095 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 16 2 N 1S 0.00001 -0.00109 0.00000 0.00000 0.00000 17 2S -0.00097 0.00728 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00501 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00501 20 2PZ -0.00150 -0.00709 0.00000 0.00000 0.00000 21 3S -0.00274 0.01177 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00241 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00241 24 3PZ -0.00232 -0.00379 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00004 0.00000 0.00000 0.00000 26 4YY 0.00009 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00016 -0.00089 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 0.00062 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 31 3 H 1S -0.00077 0.00883 0.00000 0.00000 0.00000 32 2S -0.00006 0.00514 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.07611 17 2S -0.03259 0.44522 18 2PX 0.00000 0.00000 0.42072 19 2PY 0.00000 0.00000 0.00000 0.42072 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60277 21 3S -0.04548 0.44172 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12002 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12002 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15679 25 4XX -0.00052 -0.00836 0.00000 0.00000 0.00000 26 4YY -0.00052 -0.00836 0.00000 0.00000 0.00000 27 4ZZ -0.00033 -0.01055 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 31 3 H 1S 0.00000 -0.00005 0.00000 0.00000 -0.00034 32 2S 0.00006 -0.00117 0.00000 0.00000 -0.01070 21 22 23 24 25 21 3S 0.78632 22 3PX 0.00000 0.12697 23 3PY 0.00000 0.00000 0.12697 24 3PZ 0.00000 0.00000 0.00000 0.15337 25 4XX -0.00814 0.00000 0.00000 0.00000 0.00082 26 4YY -0.00814 0.00000 0.00000 0.00000 0.00027 27 4ZZ -0.02384 0.00000 0.00000 0.00000 -0.00019 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 H 1S 0.00033 0.00000 0.00000 -0.00436 0.00000 32 2S 0.00735 0.00000 0.00000 -0.02577 0.00025 26 27 28 29 30 26 4YY 0.00082 27 4ZZ -0.00019 0.00475 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00233 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233 31 3 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 32 2S 0.00025 -0.00163 0.00000 0.00000 0.00000 31 32 31 3 H 1S 0.19995 32 2S 0.07754 0.09537 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.73605 3 2PX 0.58588 4 2PY 0.58588 5 2PZ 0.81850 6 3S 0.41062 7 3PX 0.35249 8 3PY 0.35249 9 3PZ 0.05549 10 4XX -0.02665 11 4YY -0.02665 12 4ZZ 0.03756 13 4XY 0.00000 14 4XZ 0.00899 15 4YZ 0.00899 16 2 N 1S 1.99288 17 2S 0.85616 18 2PX 0.64864 19 2PY 0.64864 20 2PZ 0.95105 21 3S 1.09384 22 3PX 0.39003 23 3PY 0.39003 24 3PZ 0.40687 25 4XX -0.01907 26 4YY -0.01907 27 4ZZ -0.00981 28 4XY 0.00000 29 4XZ 0.01397 30 4YZ 0.01397 31 3 H 1S 0.50091 32 2S 0.24957 Condensed to atoms (all electrons): 1 2 3 1 C 4.714931 0.840508 0.335946 2 N 0.840508 6.553483 -0.035857 3 H 0.335946 -0.035857 0.450392 Mulliken atomic charges: 1 1 C 0.108615 2 N -0.358134 3 H 0.249519 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358134 2 N -0.358134 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.044825 2 N -0.198390 3 H 0.243215 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198390 2 N -0.198390 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 48.9968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9047 Tot= 2.9047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3956 YY= -11.3956 ZZ= -9.5445 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6170 YY= -0.6170 ZZ= 1.2340 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8632 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1443 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1443 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3085 YYYY= -10.3085 ZZZZ= -35.0133 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4362 XXZZ= -8.6442 YYZZ= -8.6442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383751568793D+01 E-N=-2.652486481179D+02 KE= 9.252806553796D+01 Symmetry A1 KE= 8.688172978303D+01 Symmetry A2 KE=-2.751590388066D-51 Symmetry B1 KE= 2.823167877467D+00 Symmetry B2 KE= 2.823167877467D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -14.36053 21.96334 2 (SG)--O -10.24681 15.87293 3 (SG)--O -0.91977 2.29689 4 (SG)--O -0.60875 1.30042 5 (SG)--O -0.38047 2.00729 6 (PI)--O -0.35915 1.41158 7 (PI)--O -0.35915 1.41158 8 (PI)--V 0.02047 1.59878 9 (PI)--V 0.02047 1.59878 10 (SG)--V 0.08097 1.15334 11 (SG)--V 0.27770 1.19377 12 (PI)--V 0.51960 1.97491 13 (PI)--V 0.51960 1.97491 14 (SG)--V 0.63617 1.86507 15 (SG)--V 0.68983 1.96918 16 (PI)--V 0.77120 2.69597 17 (PI)--V 0.77120 2.69597 18 (SG)--V 0.81033 2.39390 19 (SG)--V 1.09218 3.72796 20 (SG)--V 1.43883 2.51106 21 (DLTA)--V 1.50627 2.60542 22 (DLTA)--V 1.50627 2.60542 23 (PI)--V 1.52880 2.87460 24 (PI)--V 1.52880 2.87460 25 (DLTA)--V 1.94931 3.06284 26 (DLTA)--V 1.94931 3.06284 27 (PI)--V 2.55167 3.86235 28 (PI)--V 2.55167 3.86235 29 (SG)--V 2.59934 4.29967 30 (SG)--V 2.97311 5.86970 31 (SG)--V 3.84773 10.06801 32 (SG)--V 4.09207 9.85766 Total kinetic energy from orbitals= 9.252806553796D+01 Exact polarizability: 7.722 0.000 7.722 0.000 0.000 19.873 Approx polarizability: 10.024 0.000 10.024 0.000 0.000 38.631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000003273 2 7 0.000000000 0.000000000 -0.000003172 3 1 0.000000000 0.000000000 0.000006445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006445 RMS 0.000002631 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) -0.000003( 7) 2 N 0.000000( 2) 0.000000( 5) -0.000003( 8) 3 H 0.000000( 3) 0.000000( 6) 0.000006( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000006445 RMS 0.000002631 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. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8375156879 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 23.8375156879 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= 631618. SCF Done: E(RB+HF-LYP) = -93.4226308373 A.U. after 7 cycles Convg = 0.5562D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 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= 569862. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 11.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36053 -10.24681 -0.91977 -0.60876 -0.38048 Alpha occ. eigenvalues -- -0.35916 -0.35915 Alpha virt. eigenvalues -- 0.02046 0.02046 0.08097 0.27769 0.51960 Alpha virt. eigenvalues -- 0.51961 0.63616 0.68982 0.77119 0.77121 Alpha virt. eigenvalues -- 0.81034 1.09218 1.43883 1.50627 1.50627 Alpha virt. eigenvalues -- 1.52880 1.52880 1.94931 1.94931 2.55167 Alpha virt. eigenvalues -- 2.55167 2.59934 2.97311 3.84773 4.09207 Condensed to atoms (all electrons): 1 2 3 1 C 4.715030 0.840413 0.335949 2 N 0.840413 6.553578 -0.035862 3 H 0.335949 -0.035862 0.450393 Mulliken atomic charges: 1 1 C 0.108608 2 N -0.358129 3 H 0.249520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358129 2 N -0.358129 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.044832 2 N -0.198392 3 H 0.243223 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198392 2 N -0.198392 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 48.9969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0371 Y= 0.0000 Z= -2.9047 Tot= 2.9049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3956 YY= -11.3956 ZZ= -9.5445 XY= 0.0000 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6171 YY= -0.6170 ZZ= 1.2341 XY= 0.0000 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0405 YYY= 0.0000 ZZZ= -6.8632 XYY= -0.0135 XXY= 0.0000 XXZ= -0.1442 XZZ= -0.0300 YZZ= 0.0000 YYZ= -0.1443 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3087 YYYY= -10.3086 ZZZZ= -35.0133 XXXY= 0.0000 XXXZ= 0.0011 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0049 ZZZY= 0.0000 XXYY= -3.4362 XXZZ= -8.6442 YYZZ= -8.6442 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.383751568793D+01 E-N=-2.652486237891D+02 KE= 9.252805489987D+01 Exact polarizability: 7.722 0.000 7.722 -0.009 0.000 19.874 Approx polarizability: 10.024 0.000 10.024 -0.032 0.000 38.631 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076664 0.000000000 -0.000004115 2 7 0.000549874 0.000000000 -0.000001217 3 1 -0.000473210 0.000000000 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549874 RMS 0.000243177 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. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8375156879 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 23.8375156879 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= 631618. SCF Done: E(RB+HF-LYP) = -93.4226308373 A.U. after 7 cycles Convg = 0.5562D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 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= 569862. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 11.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36053 -10.24681 -0.91977 -0.60876 -0.38048 Alpha occ. eigenvalues -- -0.35916 -0.35915 Alpha virt. eigenvalues -- 0.02046 0.02046 0.08097 0.27769 0.51960 Alpha virt. eigenvalues -- 0.51961 0.63616 0.68982 0.77119 0.77121 Alpha virt. eigenvalues -- 0.81034 1.09218 1.43883 1.50627 1.50627 Alpha virt. eigenvalues -- 1.52880 1.52880 1.94931 1.94931 2.55167 Alpha virt. eigenvalues -- 2.55167 2.59934 2.97311 3.84773 4.09207 Condensed to atoms (all electrons): 1 2 3 1 C 4.715030 0.840413 0.335949 2 N 0.840413 6.553578 -0.035862 3 H 0.335949 -0.035862 0.450393 Mulliken atomic charges: 1 1 C 0.108608 2 N -0.358129 3 H 0.249520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358129 2 N -0.358129 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.044832 2 N -0.198392 3 H 0.243223 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198392 2 N -0.198392 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 48.9969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0371 Z= -2.9047 Tot= 2.9049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3956 YY= -11.3956 ZZ= -9.5445 XY= 0.0000 XZ= 0.0000 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6170 YY= -0.6171 ZZ= 1.2341 XY= 0.0000 XZ= 0.0000 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0405 ZZZ= -6.8632 XYY= 0.0000 XXY= -0.0135 XXZ= -0.1443 XZZ= 0.0000 YZZ= -0.0300 YYZ= -0.1442 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3086 YYYY= -10.3087 ZZZZ= -35.0133 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0011 ZZZX= 0.0000 ZZZY= -0.0049 XXYY= -3.4362 XXZZ= -8.6442 YYZZ= -8.6442 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383751568793D+01 E-N=-2.652486237891D+02 KE= 9.252805489987D+01 Exact polarizability: 7.722 0.000 7.722 0.000 -0.009 19.874 Approx polarizability: 10.024 0.000 10.024 0.000 -0.032 38.631 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000076664 -0.000004115 2 7 0.000000000 0.000549874 -0.000001217 3 1 0.000000000 -0.000473210 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549874 RMS 0.000243177 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. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8375156879 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 23.8375156879 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= 631618. SCF Done: E(RB+HF-LYP) = -93.4248120908 A.U. after 8 cycles Convg = 0.1348D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 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= 569862. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 11.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35989 -10.24647 -0.91943 -0.60662 -0.38125 Alpha occ. eigenvalues -- -0.35888 -0.35888 Alpha virt. eigenvalues -- 0.02102 0.02102 0.08565 0.27926 0.52077 Alpha virt. eigenvalues -- 0.52077 0.63404 0.69048 0.77042 0.77042 Alpha virt. eigenvalues -- 0.81340 1.09385 1.43907 1.50662 1.50662 Alpha virt. eigenvalues -- 1.52913 1.52913 1.94951 1.94951 2.55180 Alpha virt. eigenvalues -- 2.55180 2.59944 2.97324 3.84746 4.09309 Condensed to atoms (all electrons): 1 2 3 1 C 4.706909 0.845500 0.336071 2 N 0.845500 6.559519 -0.035911 3 H 0.336071 -0.035911 0.442251 Mulliken atomic charges: 1 1 C 0.111520 2 N -0.369108 3 H 0.257588 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.369108 2 N -0.369108 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.036075 2 N -0.212443 3 H 0.248517 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.212443 2 N -0.212443 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 48.9716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0001 Tot= 3.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3923 YY= -11.3923 ZZ= -9.5171 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6251 YY= -0.6251 ZZ= 1.2501 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1108 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1863 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1863 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2978 YYYY= -10.2978 ZZZZ= -34.8128 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4326 XXZZ= -8.6342 YYZZ= -8.6342 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383751568793D+01 E-N=-2.652583458833D+02 KE= 9.252721533518D+01 Exact polarizability: 7.713 0.000 7.713 0.000 0.000 19.826 Approx polarizability: 10.008 0.000 10.008 0.000 0.000 38.506 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000393932 2 7 0.000000000 0.000000000 0.000044364 3 1 0.000000000 0.000000000 -0.000438297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438297 RMS 0.000196993 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. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8375156879 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 23.8375156879 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= 631618. SCF Done: E(RB+HF-LYP) = -93.4204929802 A.U. after 8 cycles Convg = 0.1382D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 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= 569862. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 11.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36120 -10.24717 -0.92013 -0.61090 -0.37971 Alpha occ. eigenvalues -- -0.35945 -0.35945 Alpha virt. eigenvalues -- 0.01990 0.01990 0.07626 0.27614 0.51842 Alpha virt. eigenvalues -- 0.51842 0.63825 0.68920 0.77197 0.77197 Alpha virt. eigenvalues -- 0.80728 1.09052 1.43859 1.50591 1.50591 Alpha virt. eigenvalues -- 1.52845 1.52845 1.94910 1.94910 2.55153 Alpha virt. eigenvalues -- 2.55153 2.59923 2.97297 3.84800 4.09103 Condensed to atoms (all electrons): 1 2 3 1 C 4.723098 0.835403 0.335709 2 N 0.835403 6.547537 -0.035810 3 H 0.335709 -0.035810 0.458761 Mulliken atomic charges: 1 1 C 0.105790 2 N -0.347130 3 H 0.241340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347130 2 N -0.347130 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.053489 2 N -0.184354 3 H 0.237843 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184354 2 N -0.184354 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 49.0229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8091 Tot= 2.8091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3989 YY= -11.3989 ZZ= -9.5728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6087 YY= -0.6087 ZZ= 1.2174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.6139 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1021 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1021 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3195 YYYY= -10.3195 ZZZZ= -35.2196 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4398 XXZZ= -8.6546 YYZZ= -8.6546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383751568793D+01 E-N=-2.652388130974D+02 KE= 9.252888488215D+01 Exact polarizability: 7.731 0.000 7.731 0.000 0.000 19.923 Approx polarizability: 10.039 0.000 10.039 0.000 0.000 38.758 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000420841 2 7 0.000000000 0.000000000 -0.000005640 3 1 0.000000000 0.000000000 0.000426481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426481 RMS 0.000199729 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.0289378565D-13 Isotropic polarizability= 11.77 Bohr**3. 1 2 3 1 0.772180D+01 2 0.000000D+00 0.772180D+01 3 0.000000D+00 0.000000D+00 0.198741D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.5407260789D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 1.6927335307D-04 Max difference in off-diagonal hyperpolarizabilities= 4.0845758171D-06 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 -0.477850D+01 2 0.000000D+00 -0.477850D+01 3 0.000000D+00 0.000000D+00 -0.257945D+02 Full mass-weighted force constant matrix: Low frequencies --- -1.2011 -1.2011 -0.0013 -0.0013 0.0010 766.4442 Low frequencies --- 766.4442 2213.5340 3481.1854 Diagonal vibrational polarizability: 1.6264394 1.6264394 0.1273169 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -4.0380572 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 -- 766.4442 766.4442 2213.5340 Red. masses -- 1.3426 1.3426 5.1194 Frc consts -- 0.4647 0.4647 14.7790 IR Inten -- 35.5031 35.5031 1.9643 Raman Activ -- 0.0476 0.0476 33.8884 Depolar (P) -- 0.7500 0.7500 0.2455 Depolar (U) -- 0.8571 0.8571 0.3942 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 0.00 0.04 0.15 0.00 0.00 0.00 0.41 2 7 -0.06 0.02 0.00 -0.02 -0.06 0.00 0.00 0.00 -0.41 3 1 -0.95 0.27 0.00 -0.27 -0.95 0.00 0.00 0.00 0.81 4 SG Frequencies -- 3481.1854 Red. masses -- 1.1897 Frc consts -- 8.4942 IR Inten -- 52.4751 Raman Activ -- 27.6093 Depolar (P) -- 0.2405 Depolar (U) -- 0.3877 Atom AN X Y Z 1 6 0.00 0.00 0.12 2 7 0.00 0.00 -0.03 3 1 0.00 0.00 -0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 40.83254 40.83254 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) 2.12120 Rotational constant (GHZ): 44.198608 Zero-point vibrational energy 43230.7 (Joules/Mol) 10.33238 (Kcal/Mol) Vibrational temperatures: 1102.74 1102.74 3184.78 5008.64 (Kelvin) Zero-point correction= 0.016466 (Hartree/Particle) Thermal correction to Energy= 0.019004 Thermal correction to Enthalpy= 0.019948 Thermal correction to Gibbs Free Energy= -0.002908 Sum of electronic and zero-point Energies= -93.406151 Sum of electronic and thermal Energies= -93.403613 Sum of electronic and thermal Enthalpies= -93.402669 Sum of electronic and thermal Free Energies= -93.425525 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.925 6.389 48.105 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.815 Vibrational 10.444 1.421 0.473 Q Log10(Q) Ln(Q) Total Bot 0.217631D+02 1.337721 3.080217 Total V=0 0.815460D+09 8.911403 20.519263 Vib (Bot) 0.280610D-07 -7.551896 -17.388884 Vib (V=0) 0.105144D+01 0.021785 0.050162 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.140557D+03 2.147854 4.945617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000003273 2 7 0.000000000 0.000000000 -0.000003172 3 1 0.000000000 0.000000000 0.000006445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006445 RMS 0.000002631 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) -0.000003( 7) 2 N 0.000000( 2) 0.000000( 5) -0.000003( 8) 3 H 0.000000( 3) 0.000000( 6) 0.000006( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000006445 RMS 0.000002631 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 0.06049 Y1 0.00000 0.06049 Z1 0.00000 0.00000 1.73797 X2 -0.02907 0.00000 0.00000 0.01397 Y2 0.00000 -0.02907 0.00000 0.00000 0.01397 Z2 0.00000 0.00000 -1.31577 0.00000 0.00000 X3 -0.03142 0.00000 0.00000 0.01510 0.00000 Y3 0.00000 -0.03142 0.00000 0.00000 0.01510 Z3 0.00000 0.00000 -0.42220 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 1.30290 X3 0.00000 0.01632 Y3 0.00000 0.00000 0.01632 Z3 0.01286 0.00000 0.00000 0.40934 Eigenvalues --- 0.07547 0.07547 0.48832 2.89740 Angle between quadratic step and forces= 21.34 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000003 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 -0.94877 0.00000 0.00000 0.00000 0.00000 -0.94878 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 1.23776 0.00000 0.00000 0.00000 -0.00001 1.23775 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 -2.97166 0.00001 0.00000 0.00001 0.00001 -2.97165 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.511509D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H1N1|PCUSER|19-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Hydrogen Cyanide||0,1|C,0.,0.,-0. 5020694094|N,0.,0.,0.6549927635|H,0.,0.,-1.572532888||Version=x86-Win3 2-G03RevB.04|State=1-SG|HF=-93.422617|RMSD=6.183e-009|RMSF=2.631e-006| Dipole=0.,0.,-1.1428028|DipoleDeriv=0.0405788,0.,0.,0.,0.0405788,0.,0. ,0.,-0.2156338,-0.2909886,0.,0.,0.,-0.2909886,0.,0.,0.,-0.0131923,0.25 04098,0.,0.,0.,0.2504098,0.,0.,0.,0.2288261|Polar=7.7217971,0.,7.72179 71,0.,0.,19.8741171|PolarDeriv=0.,0.,0.,-4.0589583,0.,0.,0.,0.,0.,0.,- 4.0589583,0.,-0.4514538,0.,-0.4514538,0.,0.,-5.7044411,0.,0.,0.,4.8374 5,0.,0.,0.,0.,0.,0.,4.83745,0.,1.0722856,0.,1.0722856,0.,0.,12.6207126 ,0.,0.,0.,-0.7784917,0.,0.,0.,0.,0.,0.,-0.7784917,0.,-0.6208319,0.,-0. 6208319,0.,0.,-6.9162714|HyperPolar=0.,0.,0.,0.,-4.7785022,0.,-4.77850 22,0.,0.,-25.794476|PG=C*V [C*(H1C1N1)]|NImag=0||0.06048583,0.,0.06048 583,0.,0.,1.73797271,-0.02906781,0.,0.,0.01396906,0.,-0.02906781,0.,0. ,0.01396906,0.,0.,-1.31576940,0.,0.,1.30290453,-0.03141802,0.,0.,0.015 09875,0.,0.,0.01631927,0.,-0.03141802,0.,0.,0.01509875,0.,0.,0.0163192 7,0.,0.,-0.42220331,0.,0.,0.01286487,0.,0.,0.40933844||0.,0.,0.0000032 7,0.,0.,0.00000317,0.,0.,-0.00000645|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:24:02 2010.